FMO DATABASE

FMODB ID: 72G6K

Calculation Name: 2YX2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YX2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A0M7

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	332
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2798201.758294
FMO2-HF: Nuclear repulsion	2673691.869109
FMO2-HF: Total energy	-124509.889185
FMO2-MP2: Total energy	-124875.575775

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-0.875	0.995	0.213	-0.605	-1.478	0.003

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / 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	9	VAL	0	0.012	0.005	2.980	-0.428	1.386	0.214	-0.600	-1.428	0.003
4	A	10	GLN	0	-0.035	-0.012	4.947	-0.068	-0.012	-0.001	-0.005	-0.050	0.000
5	A	11	PHE	0	0.047	0.024	8.524	0.029	0.029	0.000	0.000	0.000	0.000
6	A	12	LYS	1	1.002	1.006	11.125	0.120	0.120	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.899	0.944	12.347	-0.095	-0.095	0.000	0.000	0.000	0.000
8	A	14	MET	0	-0.011	0.017	16.696	0.026	0.026	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.949	0.988	20.341	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.057	0.037	23.447	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.014	-0.026	24.880	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.890	-0.963	23.706	0.012	0.012	0.000	0.000	0.000	0.000
13	A	19	TRP	0	0.029	-0.016	17.669	0.002	0.002	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.065	-0.026	24.158	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.886	0.953	27.498	0.014	0.014	0.000	0.000	0.000	0.000
16	A	22	SER	0	0.017	0.019	23.504	0.005	0.005	0.000	0.000	0.000	0.000
17	A	23	ASP	-1	-0.967	-0.993	25.211	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	24	VAL	0	0.007	-0.010	19.234	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.058	-0.017	21.371	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.065	-0.011	15.638	0.003	0.003	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.022	-0.012	13.877	0.002	0.002	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.918	-0.960	16.785	-0.219	-0.219	0.000	0.000	0.000	0.000
23	A	29	SER	0	-0.080	-0.043	13.640	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.892	-0.938	12.192	-0.209	-0.209	0.000	0.000	0.000	0.000
25	A	31	ILE	0	-0.016	-0.013	11.488	0.033	0.033	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.010	0.004	13.603	0.019	0.019	0.000	0.000	0.000	0.000
27	A	33	PHE	0	-0.031	-0.024	14.740	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.732	-0.859	16.762	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.046	-0.039	17.796	0.005	0.005	0.000	0.000	0.000	0.000
30	A	36	ASP	-1	-0.863	-0.920	19.990	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.017	-0.028	22.668	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	38	GLY	0	-0.044	-0.019	19.263	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	39	PHE	0	-0.023	-0.001	18.868	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.003	-0.004	16.111	0.002	0.002	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.847	0.926	17.846	0.116	0.116	0.000	0.000	0.000	0.000
36	A	42	ALA	0	0.025	0.011	16.231	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	43	GLY	0	0.043	0.024	16.919	0.021	0.021	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.771	-0.879	18.783	-0.147	-0.147	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.013	-0.002	20.295	0.004	0.004	0.000	0.000	0.000	0.000
40	A	46	HIS	1	0.835	0.904	21.253	0.126	0.126	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.044	-0.021	24.619	0.018	0.018	0.000	0.000	0.000	0.000
42	A	48	ARG	1	1.011	1.010	23.726	0.045	0.045	0.000	0.000	0.000	0.000
43	A	49	PHE	0	0.036	0.010	18.950	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.059	-0.046	23.461	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.935	-0.950	26.218	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	52	LEU	0	-0.078	-0.005	20.254	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	53	GLY	0	0.028	0.008	23.688	0.010	0.010	0.000	0.000	0.000	0.000
48	A	54	TYR	0	-0.039	-0.036	21.811	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	55	ILE	0	-0.034	-0.005	15.941	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	SER	0	-0.035	-0.014	19.564	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	57	PRO	0	0.024	0.003	22.038	0.014	0.014	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.002	0.009	25.839	0.002	0.002	0.000	0.000	0.000	0.000
53	A	59	ASP	-1	-0.853	-0.913	28.747	-0.094	-0.094	0.000	0.000	0.000	0.000
54	A	60	TYR	0	0.059	0.011	31.521	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	61	ASN	0	-0.013	-0.035	34.346	0.003	0.003	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.033	-0.018	28.443	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	63	LEU	0	-0.033	0.012	30.266	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	64	THR	0	0.011	-0.003	30.442	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	65	ASN	0	-0.055	-0.038	32.806	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.917	0.988	35.537	0.094	0.094	0.000	0.000	0.000	0.000
61	A	67	PRO	0	0.033	0.019	37.466	0.002	0.002	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.013	0.000	40.798	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	69	ILE	0	-0.015	-0.015	41.907	0.003	0.003	0.000	0.000	0.000	0.000
64	A	70	ASP	-1	-0.853	-0.922	44.718	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	71	GLY	0	-0.081	-0.043	47.265	0.002	0.002	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.088	-0.032	45.907	0.003	0.003	0.000	0.000	0.000	0.000
67	A	73	ALA	0	0.035	0.025	49.885	0.000	0.000	0.000	0.000	0.000	0.000
68	A	74	THR	0	0.043	0.025	51.002	0.001	0.001	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.980	0.968	51.275	0.034	0.034	0.000	0.000	0.000	0.000
70	A	76	VAL	0	0.035	0.024	55.151	0.001	0.001	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.870	-0.939	54.900	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	78	THR	0	-0.044	-0.027	56.372	0.001	0.001	0.000	0.000	0.000	0.000
73	A	79	ALA	0	0.015	0.008	58.954	0.001	0.001	0.000	0.000	0.000	0.000
74	A	80	GLN	0	0.009	0.003	60.120	0.002	0.002	0.000	0.000	0.000	0.000
75	A	81	LYS	1	0.950	0.972	58.400	0.034	0.034	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.047	-0.039	61.301	0.001	0.001	0.000	0.000	0.000	0.000
77	A	83	GLN	0	0.028	0.030	64.851	0.000	0.000	0.000	0.000	0.000	0.000
78	A	84	GLN	0	-0.062	-0.028	66.218	0.000	0.000	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.852	0.931	66.724	0.024	0.024	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.041	0.026	69.819	0.000	0.000	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.878	-0.930	70.306	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.893	0.914	69.593	0.018	0.018	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.912	-0.950	74.118	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	90	THR	0	-0.053	-0.009	75.417	0.000	0.000	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.002	-0.005	76.930	0.000	0.000	0.000	0.000	0.000	0.000
86	A	92	TYR	0	-0.004	0.026	79.015	0.000	0.000	0.000	0.000	0.000	0.000
87	A	93	THR	0	-0.028	-0.024	78.174	0.000	0.000	0.000	0.000	0.000	0.000
88	A	94	LYS	1	1.000	0.964	78.996	0.016	0.016	0.000	0.000	0.000	0.000
89	A	95	ALA	0	-0.029	-0.003	82.139	0.000	0.000	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.760	-0.891	81.526	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	97	SER	0	0.011	0.010	84.070	0.000	0.000	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.905	0.946	86.292	0.012	0.012	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.002	0.003	87.592	0.000	0.000	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.908	-0.944	88.642	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.042	-0.041	89.002	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	ASP	-1	-0.907	-0.943	92.415	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	103	LYS	1	0.853	0.941	92.389	0.010	0.010	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.879	0.948	94.752	0.011	0.011	0.000	0.000	0.000	0.000
99	A	105	LEU	0	0.010	0.017	97.566	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	ASN	0	-0.003	0.001	97.263	0.000	0.000	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.053	0.009	99.524	0.000	0.000	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.915	0.949	98.255	0.011	0.011	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.032	0.034	102.612	0.000	0.000	0.000	0.000	0.000	0.000
104	A	110	GLY	0	-0.013	-0.023	102.382	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	VAL	0	0.007	0.011	103.647	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	MET	0	-0.008	0.005	104.332	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	THR	0	0.027	0.007	103.661	0.000	0.000	0.000	0.000	0.000	0.000
108	A	114	GLY	0	0.037	0.020	106.435	0.000	0.000	0.000	0.000	0.000	0.000
109	A	115	GLN	0	-0.030	-0.020	107.280	0.000	0.000	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.051	0.036	106.699	0.000	0.000	0.000	0.000	0.000	0.000
111	A	117	LYS	1	0.915	0.959	108.685	0.007	0.007	0.000	0.000	0.000	0.000
112	A	118	PHE	0	0.068	0.025	109.301	0.000	0.000	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.923	0.949	110.090	0.008	0.008	0.000	0.000	0.000	0.000
114	A	120	PRO	0	0.004	-0.004	110.136	0.000	0.000	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.026	0.017	108.193	0.000	0.000	0.000	0.000	0.000	0.000
116	A	122	ALA	0	-0.041	-0.027	110.316	0.000	0.000	0.000	0.000	0.000	0.000
117	A	123	THR	0	0.043	0.033	109.197	0.000	0.000	0.000	0.000	0.000	0.000
118	A	124	VAL	0	0.043	0.005	111.704	0.000	0.000	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.067	-0.036	114.106	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	TYR	0	0.002	0.004	115.054	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	SER	0	0.002	0.006	117.360	0.000	0.000	0.000	0.000	0.000	0.000
122	A	128	SER	0	0.055	0.024	119.906	0.000	0.000	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.015	0.002	119.149	0.000	0.000	0.000	0.000	0.000	0.000
124	A	130	THR	0	0.003	0.008	114.251	0.000	0.000	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.020	0.030	115.177	0.000	0.000	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.005	0.010	116.527	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	ALA	0	-0.052	-0.031	112.815	0.000	0.000	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.000	0.001	112.076	0.000	0.000	0.000	0.000	0.000	0.000
129	A	135	ASN	0	-0.073	-0.035	113.117	0.000	0.000	0.000	0.000	0.000	0.000
130	A	136	ILE	0	0.018	-0.002	113.470	0.000	0.000	0.000	0.000	0.000	0.000
131	A	137	ASP	-1	-0.816	-0.858	114.648	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.036	-0.041	115.164	0.000	0.000	0.000	0.000	0.000	0.000
133	A	139	SER	0	-0.012	-0.040	117.320	0.000	0.000	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.057	-0.023	114.086	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.051	-0.026	114.401	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.980	0.985	116.496	0.008	0.008	0.000	0.000	0.000	0.000
137	A	143	GLY	0	-0.008	0.019	116.881	0.000	0.000	0.000	0.000	0.000	0.000
138	A	144	ALA	0	0.006	0.002	117.919	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.032	0.014	117.254	0.000	0.000	0.000	0.000	0.000	0.000
140	A	146	VAL	0	-0.022	-0.014	116.601	0.000	0.000	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.018	-0.003	117.336	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	VAL	0	-0.016	-0.011	117.644	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	TYR	0	-0.020	-0.015	115.346	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	SER	0	-0.001	-0.029	119.427	0.000	0.000	0.000	0.000	0.000	0.000
145	A	151	ASP	-1	-0.930	-0.947	120.303	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	152	ASN	0	-0.038	-0.007	119.264	0.000	0.000	0.000	0.000	0.000	0.000
147	A	153	ASP	-1	-0.892	-0.943	121.629	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	154	THR	0	-0.074	-0.033	123.647	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	SER	0	-0.035	-0.031	121.963	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.842	-0.914	121.270	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	157	GLY	0	-0.098	-0.044	122.081	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	PRO	0	-0.049	-0.019	123.067	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	LEU	0	0.054	0.019	121.854	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	MET	0	0.003	0.000	121.191	0.000	0.000	0.000	0.000	0.000	0.000
155	A	161	SER	0	-0.007	-0.001	122.459	0.000	0.000	0.000	0.000	0.000	0.000
156	A	162	LEU	0	-0.028	-0.011	122.833	0.000	0.000	0.000	0.000	0.000	0.000
157	A	163	ARG	1	0.976	0.990	121.786	0.006	0.006	0.000	0.000	0.000	0.000
158	A	164	THR	0	0.051	0.020	124.655	0.000	0.000	0.000	0.000	0.000	0.000
159	A	165	GLY	0	-0.084	-0.050	125.777	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.938	0.967	125.104	0.006	0.006	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.837	-0.922	128.734	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	168	THR	0	-0.013	0.006	129.191	0.000	0.000	0.000	0.000	0.000	0.000
163	A	169	PHE	0	-0.085	-0.045	124.432	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	ASN	0	0.035	0.016	128.070	0.000	0.000	0.000	0.000	0.000	0.000
165	A	171	GLN	0	-0.003	0.009	125.823	0.000	0.000	0.000	0.000	0.000	0.000
166	A	172	SER	0	0.012	0.003	128.969	0.000	0.000	0.000	0.000	0.000	0.000
167	A	173	ALA	0	-0.009	0.001	127.086	0.000	0.000	0.000	0.000	0.000	0.000
168	A	174	LEU	0	0.017	-0.006	126.206	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	PHE	0	-0.014	-0.004	127.152	0.000	0.000	0.000	0.000	0.000	0.000
170	A	176	VAL	0	-0.016	-0.015	127.591	0.000	0.000	0.000	0.000	0.000	0.000
171	A	177	ASP	-1	-0.937	-0.948	128.318	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	178	TYR	0	-0.007	-0.009	128.901	0.000	0.000	0.000	0.000	0.000	0.000
173	A	179	LYS	1	0.953	0.974	129.952	0.007	0.007	0.000	0.000	0.000	0.000
174	A	180	GLY	0	0.029	0.006	130.028	0.000	0.000	0.000	0.000	0.000	0.000
175	A	181	THR	0	-0.024	-0.018	131.816	0.000	0.000	0.000	0.000	0.000	0.000
176	A	182	THR	0	0.032	0.026	130.950	0.000	0.000	0.000	0.000	0.000	0.000
177	A	183	ASN	0	-0.025	-0.019	133.985	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	ALA	0	0.001	0.013	131.809	0.000	0.000	0.000	0.000	0.000	0.000
179	A	185	VAL	0	0.032	0.011	130.732	0.000	0.000	0.000	0.000	0.000	0.000
180	A	186	ASN	0	-0.039	-0.026	131.613	0.000	0.000	0.000	0.000	0.000	0.000
181	A	187	ILE	0	0.011	0.008	131.823	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	ALA	0	-0.022	-0.002	132.661	0.000	0.000	0.000	0.000	0.000	0.000
183	A	189	MET	0	0.012	0.005	133.118	0.000	0.000	0.000	0.000	0.000	0.000
184	A	190	ARG	1	0.960	0.960	130.580	0.005	0.005	0.000	0.000	0.000	0.000
185	A	191	GLN	0	-0.002	-0.002	135.762	0.000	0.000	0.000	0.000	0.000	0.000
186	A	192	PRO	0	0.013	0.018	135.831	0.000	0.000	0.000	0.000	0.000	0.000
187	A	193	THR	0	0.024	0.023	133.579	0.000	0.000	0.000	0.000	0.000	0.000
188	A	194	THR	0	0.007	-0.016	133.684	0.000	0.000	0.000	0.000	0.000	0.000
189	A	195	PRO	0	-0.021	0.020	136.245	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	ASN	0	0.061	0.044	135.581	0.000	0.000	0.000	0.000	0.000	0.000
191	A	197	PHE	0	0.022	0.002	138.145	0.000	0.000	0.000	0.000	0.000	0.000
192	A	198	SER	0	-0.068	-0.060	137.102	0.000	0.000	0.000	0.000	0.000	0.000
193	A	199	SER	0	0.007	0.004	138.527	0.000	0.000	0.000	0.000	0.000	0.000
194	A	200	ALA	0	0.026	0.019	135.939	0.000	0.000	0.000	0.000	0.000	0.000
195	A	201	LEU	0	-0.009	-0.010	135.168	0.000	0.000	0.000	0.000	0.000	0.000
196	A	202	ASN	0	-0.037	-0.016	136.501	0.000	0.000	0.000	0.000	0.000	0.000
197	A	203	ILE	0	0.037	0.018	136.818	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	THR	0	-0.002	0.006	137.992	0.000	0.000	0.000	0.000	0.000	0.000
199	A	205	SER	0	0.008	-0.003	138.450	0.000	0.000	0.000	0.000	0.000	0.000
200	A	206	GLY	0	0.007	0.003	139.930	0.000	0.000	0.000	0.000	0.000	0.000
201	A	207	ASN	0	-0.023	-0.020	140.020	0.000	0.000	0.000	0.000	0.000	0.000
202	A	208	GLU	-1	-0.944	-0.968	142.002	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	209	ASN	0	0.002	0.003	143.603	0.000	0.000	0.000	0.000	0.000	0.000
204	A	210	GLY	0	-0.025	-0.019	142.881	0.000	0.000	0.000	0.000	0.000	0.000
205	A	211	SER	0	-0.025	-0.008	143.935	0.000	0.000	0.000	0.000	0.000	0.000
206	A	212	ALA	0	-0.006	0.006	141.688	0.000	0.000	0.000	0.000	0.000	0.000
207	A	213	MET	0	0.022	0.009	140.303	0.000	0.000	0.000	0.000	0.000	0.000
208	A	214	GLN	0	-0.029	-0.011	141.405	0.000	0.000	0.000	0.000	0.000	0.000
209	A	215	LEU	0	0.006	0.000	141.589	0.000	0.000	0.000	0.000	0.000	0.000
210	A	216	ARG	1	0.956	0.978	142.798	0.005	0.005	0.000	0.000	0.000	0.000
211	A	217	GLY	0	0.025	0.013	142.948	0.000	0.000	0.000	0.000	0.000	0.000
212	A	218	SER	0	-0.037	-0.023	144.906	0.000	0.000	0.000	0.000	0.000	0.000
213	A	219	GLU	-1	-0.822	-0.876	145.291	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	220	LYS	1	0.959	0.983	147.643	0.005	0.005	0.000	0.000	0.000	0.000
215	A	221	ALA	0	-0.009	-0.024	149.663	0.000	0.000	0.000	0.000	0.000	0.000
216	A	222	LEU	0	-0.009	-0.003	146.178	0.000	0.000	0.000	0.000	0.000	0.000
217	A	223	GLY	0	-0.002	-0.002	149.306	0.000	0.000	0.000	0.000	0.000	0.000
218	A	224	THR	0	-0.021	-0.033	145.581	0.000	0.000	0.000	0.000	0.000	0.000
219	A	225	LEU	0	0.009	0.015	144.590	0.000	0.000	0.000	0.000	0.000	0.000
220	A	226	LYS	1	0.894	0.954	145.817	0.005	0.005	0.000	0.000	0.000	0.000
221	A	227	ILE	0	0.031	0.009	145.980	0.000	0.000	0.000	0.000	0.000	0.000
222	A	228	THR	0	-0.055	-0.040	146.844	0.000	0.000	0.000	0.000	0.000	0.000
223	A	229	HIS	0	-0.005	-0.001	147.073	0.000	0.000	0.000	0.000	0.000	0.000
224	A	230	GLU	-1	-0.972	-0.978	145.862	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	231	ASN	0	0.033	0.014	148.291	0.000	0.000	0.000	0.000	0.000	0.000
226	A	232	PRO	0	-0.023	0.004	146.415	0.000	0.000	0.000	0.000	0.000	0.000
227	A	233	SER	0	-0.021	-0.008	147.005	0.000	0.000	0.000	0.000	0.000	0.000
228	A	234	ILE	0	0.016	-0.002	149.533	0.000	0.000	0.000	0.000	0.000	0.000
229	A	235	GLY	0	-0.018	-0.010	151.851	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	ALA	0	-0.025	-0.023	154.683	0.000	0.000	0.000	0.000	0.000	0.000
231	A	237	ASP	-1	-0.898	-0.944	157.199	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	238	TYR	0	-0.005	-0.002	148.794	0.000	0.000	0.000	0.000	0.000	0.000
233	A	239	ASP	-1	-0.880	-0.947	151.971	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	240	LYS	1	0.973	0.991	153.580	0.003	0.003	0.000	0.000	0.000	0.000
235	A	241	ASN	0	-0.056	-0.024	154.476	0.000	0.000	0.000	0.000	0.000	0.000
236	A	242	ALA	0	-0.032	-0.006	151.322	0.000	0.000	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.023	-0.004	151.881	0.000	0.000	0.000	0.000	0.000	0.000
238	A	244	ALA	0	-0.037	-0.010	150.611	0.000	0.000	0.000	0.000	0.000	0.000
239	A	245	LEU	0	-0.014	-0.011	149.699	0.000	0.000	0.000	0.000	0.000	0.000
240	A	246	SER	0	-0.005	0.001	150.522	0.000	0.000	0.000	0.000	0.000	0.000
241	A	247	ILE	0	-0.024	-0.022	150.781	0.000	0.000	0.000	0.000	0.000	0.000
242	A	248	ASP	-1	-0.859	-0.925	151.498	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	249	ILE	0	-0.074	-0.023	152.268	0.000	0.000	0.000	0.000	0.000	0.000
244	A	250	VAL	0	0.033	0.030	149.997	0.000	0.000	0.000	0.000	0.000	0.000
245	A	251	LYS	1	0.893	0.961	152.449	0.003	0.003	0.000	0.000	0.000	0.000
246	A	252	LYS	1	1.022	1.014	145.740	0.004	0.004	0.000	0.000	0.000	0.000
247	A	253	THR	0	0.054	-0.001	146.967	0.000	0.000	0.000	0.000	0.000	0.000
248	A	254	ASN	0	-0.056	-0.029	149.268	0.000	0.000	0.000	0.000	0.000	0.000
249	A	255	GLY	0	0.018	0.029	152.273	0.000	0.000	0.000	0.000	0.000	0.000
250	A	256	ALA	0	0.004	-0.013	153.809	0.000	0.000	0.000	0.000	0.000	0.000
251	A	257	GLY	0	-0.019	-0.017	156.345	0.000	0.000	0.000	0.000	0.000	0.000
252	A	258	THR	0	-0.011	-0.020	154.936	0.000	0.000	0.000	0.000	0.000	0.000
253	A	259	ALA	0	0.036	0.017	157.180	0.000	0.000	0.000	0.000	0.000	0.000
254	A	260	ALA	0	-0.013	0.015	154.405	0.000	0.000	0.000	0.000	0.000	0.000
255	A	261	GLN	0	0.021	0.001	156.390	0.000	0.000	0.000	0.000	0.000	0.000
256	A	262	GLY	0	0.054	0.017	155.816	0.000	0.000	0.000	0.000	0.000	0.000
257	A	263	ILE	0	-0.021	-0.015	155.119	0.000	0.000	0.000	0.000	0.000	0.000
258	A	264	TYR	0	-0.010	0.000	155.537	0.000	0.000	0.000	0.000	0.000	0.000
259	A	265	ILE	0	-0.001	0.002	155.633	0.000	0.000	0.000	0.000	0.000	0.000
260	A	266	ASN	0	0.019	-0.002	156.510	0.000	0.000	0.000	0.000	0.000	0.000
261	A	267	SER	0	-0.014	-0.006	156.519	0.000	0.000	0.000	0.000	0.000	0.000
262	A	268	THR	0	-0.014	-0.013	153.773	0.000	0.000	0.000	0.000	0.000	0.000
263	A	269	SER	0	0.027	0.012	155.729	0.000	0.000	0.000	0.000	0.000	0.000
264	A	270	GLY	0	0.016	0.029	157.573	0.000	0.000	0.000	0.000	0.000	0.000
265	A	271	THR	0	-0.033	-0.013	158.337	0.000	0.000	0.000	0.000	0.000	0.000
266	A	272	THR	0	0.014	-0.005	160.253	0.000	0.000	0.000	0.000	0.000	0.000
267	A	273	GLY	0	-0.006	0.000	160.260	0.000	0.000	0.000	0.000	0.000	0.000
268	A	274	LYS	1	0.871	0.933	161.332	0.004	0.004	0.000	0.000	0.000	0.000
269	A	275	LEU	0	0.008	0.023	160.197	0.000	0.000	0.000	0.000	0.000	0.000
270	A	276	LEU	0	0.039	0.031	159.613	0.000	0.000	0.000	0.000	0.000	0.000
271	A	277	ARG	1	0.849	0.921	160.141	0.004	0.004	0.000	0.000	0.000	0.000
272	A	278	ILE	0	0.036	0.028	159.939	0.000	0.000	0.000	0.000	0.000	0.000
273	A	279	ARG	1	0.880	0.921	159.228	0.004	0.004	0.000	0.000	0.000	0.000
274	A	280	ASN	0	0.055	0.030	160.616	0.000	0.000	0.000	0.000	0.000	0.000
275	A	281	LEU	0	0.047	0.025	159.620	0.000	0.000	0.000	0.000	0.000	0.000
276	A	282	SER	0	-0.037	-0.020	158.940	0.000	0.000	0.000	0.000	0.000	0.000
277	A	283	ASP	-1	-0.817	-0.896	160.751	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	284	ASP	-1	-0.864	-0.954	163.883	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	285	LYS	1	0.882	0.945	164.926	0.004	0.004	0.000	0.000	0.000	0.000
280	A	286	PHE	0	0.059	0.016	165.217	0.000	0.000	0.000	0.000	0.000	0.000
281	A	287	TYR	0	-0.017	-0.024	164.718	0.000	0.000	0.000	0.000	0.000	0.000
282	A	288	VAL	0	0.004	0.027	164.515	0.000	0.000	0.000	0.000	0.000	0.000
283	A	289	LYS	1	0.953	0.946	164.703	0.004	0.004	0.000	0.000	0.000	0.000
284	A	290	SER	0	-0.009	0.005	163.945	0.000	0.000	0.000	0.000	0.000	0.000
285	A	291	ASP	-1	-0.823	-0.918	165.174	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	292	GLY	0	-0.022	0.011	167.416	0.000	0.000	0.000	0.000	0.000	0.000
287	A	293	GLY	0	0.006	-0.003	168.330	0.000	0.000	0.000	0.000	0.000	0.000
288	A	294	PHE	0	-0.044	-0.048	169.270	0.000	0.000	0.000	0.000	0.000	0.000
289	A	295	TYR	0	0.023	0.018	168.872	0.000	0.000	0.000	0.000	0.000	0.000
290	A	296	ALA	0	-0.032	-0.028	169.318	0.000	0.000	0.000	0.000	0.000	0.000
291	A	297	LYS	1	0.860	0.942	169.537	0.004	0.004	0.000	0.000	0.000	0.000
292	A	298	GLU	-1	-0.913	-0.942	171.741	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	299	THR	0	0.008	0.001	173.752	0.000	0.000	0.000	0.000	0.000	0.000
294	A	300	SER	0	-0.038	-0.013	173.476	0.000	0.000	0.000	0.000	0.000	0.000
295	A	301	GLN	0	-0.014	-0.007	174.121	0.000	0.000	0.000	0.000	0.000	0.000
296	A	302	ILE	0	-0.030	-0.016	174.180	0.000	0.000	0.000	0.000	0.000	0.000
297	A	303	ASP	-1	-0.882	-0.914	174.483	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	304	GLY	0	-0.011	-0.032	176.871	0.000	0.000	0.000	0.000	0.000	0.000
299	A	305	ASN	0	-0.051	-0.020	178.671	0.000	0.000	0.000	0.000	0.000	0.000
300	A	306	LEU	0	0.050	0.023	177.140	0.000	0.000	0.000	0.000	0.000	0.000
301	A	307	LYS	1	0.910	0.957	178.601	0.003	0.003	0.000	0.000	0.000	0.000
302	A	308	LEU	0	0.015	0.004	179.295	0.000	0.000	0.000	0.000	0.000	0.000
303	A	309	LYS	1	0.946	0.965	179.895	0.003	0.003	0.000	0.000	0.000	0.000
304	A	310	ASP	-1	-0.828	-0.907	183.385	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	311	PRO	0	-0.036	0.007	185.973	0.000	0.000	0.000	0.000	0.000	0.000
306	A	312	THR	0	-0.076	-0.054	185.558	0.000	0.000	0.000	0.000	0.000	0.000
307	A	313	ALA	0	0.010	0.008	185.027	0.000	0.000	0.000	0.000	0.000	0.000
308	A	314	ASN	0	0.017	-0.020	187.077	0.000	0.000	0.000	0.000	0.000	0.000
309	A	315	ASP	-1	-0.937	-0.953	182.352	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	316	HIS	0	0.007	0.024	182.034	0.000	0.000	0.000	0.000	0.000	0.000
311	A	317	ALA	0	0.010	0.008	183.002	0.000	0.000	0.000	0.000	0.000	0.000
312	A	318	ALA	0	0.038	0.015	184.757	0.000	0.000	0.000	0.000	0.000	0.000
313	A	319	THR	0	-0.009	-0.016	185.613	0.000	0.000	0.000	0.000	0.000	0.000
314	A	320	LYS	1	0.915	0.942	187.818	0.003	0.003	0.000	0.000	0.000	0.000
315	A	321	ALA	0	0.008	0.004	189.805	0.000	0.000	0.000	0.000	0.000	0.000
316	A	322	TYR	0	0.009	0.006	190.760	0.000	0.000	0.000	0.000	0.000	0.000
317	A	323	VAL	0	0.046	0.021	191.507	0.000	0.000	0.000	0.000	0.000	0.000
318	A	324	ASP	-1	-0.838	-0.917	193.977	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	325	LYS	1	0.924	0.951	194.343	0.003	0.003	0.000	0.000	0.000	0.000
320	A	326	ALA	0	0.055	0.039	196.722	0.000	0.000	0.000	0.000	0.000	0.000
321	A	327	ILE	0	0.009	0.009	198.102	0.000	0.000	0.000	0.000	0.000	0.000
322	A	328	SER	0	-0.077	-0.046	199.882	0.000	0.000	0.000	0.000	0.000	0.000
323	A	329	GLU	-1	-0.926	-0.981	200.643	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	330	LEU	0	0.011	0.015	202.534	0.000	0.000	0.000	0.000	0.000	0.000
325	A	331	LYS	1	0.955	0.978	204.269	0.002	0.002	0.000	0.000	0.000	0.000
326	A	332	LYS	1	0.933	0.962	203.681	0.003	0.003	0.000	0.000	0.000	0.000
327	A	333	LEU	0	0.026	0.036	206.377	0.000	0.000	0.000	0.000	0.000	0.000
328	A	334	ILE	0	0.018	-0.011	207.415	0.000	0.000	0.000	0.000	0.000	0.000
329	A	335	LEU	0	-0.082	-0.017	210.231	0.000	0.000	0.000	0.000	0.000	0.000
330	A	336	LYS	1	0.933	0.967	212.364	0.002	0.002	0.000	0.000	0.000	0.000
331	A	337	LYS	1	0.882	0.944	214.625	0.002	0.002	0.000	0.000	0.000	0.000
332	A	338	HIS	0	0.073	0.034	216.485	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)