FMO DATABASE

FMODB ID: 529LZ

Calculation Name: 2C7B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C7B

Chain ID: A

ChEMBL ID:

UniProt ID: Q5G935

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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4213086.676536
FMO2-HF: Nuclear repulsion	4102890.308946
FMO2-HF: Total energy	-110196.36759
FMO2-MP2: Total energy	-110523.821931

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:17:LEU)

Summations of interaction energy for fragment #1(A:17: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.
-9.325	-1.73	4.783	-3.252	-9.124	-0.012

Interaction energy analysis for fragmet #1(A:17:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.015

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	19	ILE	0	0.020	0.005	3.825	-1.655	0.048	-0.019	-0.724	-0.960	0.001
4	A	20	ALA	0	-0.036	-0.008	5.336	0.039	0.142	-0.001	-0.004	-0.098	0.000
5	A	21	ALA	0	-0.031	-0.004	5.999	0.148	0.148	0.000	0.000	0.000	0.000
6	A	22	SER	0	-0.041	-0.044	7.459	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	23	PRO	0	0.049	0.003	7.488	-0.162	-0.162	0.000	0.000	0.000	0.000
8	A	24	GLN	0	-0.001	-0.003	7.850	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	25	GLU	-1	-0.841	-0.907	7.163	-0.326	-0.326	0.000	0.000	0.000	0.000
10	A	26	LEU	0	0.023	0.021	2.477	-1.641	-0.232	1.449	-0.505	-2.353	-0.004
11	A	27	ARG	1	0.751	0.860	4.401	0.276	0.458	-0.001	-0.012	-0.168	0.000
12	A	28	ARG	1	0.911	0.973	7.014	0.330	0.330	0.000	0.000	0.000	0.000
13	A	29	GLN	0	0.042	0.042	2.508	-3.244	-1.538	1.117	-0.957	-1.865	-0.009
14	A	30	VAL	0	-0.001	-0.011	2.614	-0.658	-0.021	0.661	-0.233	-1.065	-0.002
15	A	31	GLU	-1	-0.849	-0.902	4.506	-0.213	-0.173	-0.001	-0.016	-0.024	0.000
16	A	32	GLU	-1	-0.977	-0.985	8.051	0.096	0.096	0.000	0.000	0.000	0.000
17	A	33	GLN	0	0.014	-0.018	2.217	-0.939	-0.278	0.908	-0.487	-1.081	0.003
18	A	34	SER	0	-0.002	0.003	7.392	0.006	0.006	0.000	0.000	0.000	0.000
19	A	35	ARG	1	0.935	0.959	9.153	0.133	0.133	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.003	0.017	10.093	0.021	0.021	0.000	0.000	0.000	0.000
21	A	37	LEU	0	-0.052	-0.033	10.289	0.015	0.015	0.000	0.000	0.000	0.000
22	A	38	THR	0	-0.055	-0.021	13.498	0.007	0.007	0.000	0.000	0.000	0.000
23	A	39	ALA	0	-0.047	-0.020	15.516	0.008	0.008	0.000	0.000	0.000	0.000
24	A	40	ALA	0	-0.030	0.000	16.917	0.008	0.008	0.000	0.000	0.000	0.000
25	A	41	VAL	0	-0.028	0.000	18.761	0.004	0.004	0.000	0.000	0.000	0.000
26	A	42	GLN	0	0.008	0.009	20.988	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	43	GLU	-1	-0.740	-0.838	22.042	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	44	PRO	0	-0.039	-0.025	24.868	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	45	ILE	0	0.006	0.005	26.451	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	46	ALA	0	-0.060	-0.012	28.927	0.002	0.002	0.000	0.000	0.000	0.000
31	A	47	GLU	-1	-0.943	-0.985	30.376	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	48	THR	0	0.014	0.003	25.000	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	49	ARG	1	0.943	0.986	27.601	0.043	0.043	0.000	0.000	0.000	0.000
34	A	50	ASP	-1	-0.897	-0.915	23.205	-0.072	-0.072	0.000	0.000	0.000	0.000
35	A	51	VAL	0	-0.046	-0.031	25.864	0.004	0.004	0.000	0.000	0.000	0.000
36	A	52	HIS	0	-0.022	-0.029	25.023	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	53	ILE	0	0.006	0.012	25.394	0.004	0.004	0.000	0.000	0.000	0.000
38	A	54	PRO	0	-0.037	-0.018	27.093	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	55	VAL	0	0.023	0.025	24.640	0.000	0.000	0.000	0.000	0.000	0.000
40	A	56	SER	0	0.049	0.008	27.597	0.003	0.003	0.000	0.000	0.000	0.000
41	A	57	GLY	0	-0.015	-0.012	26.585	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	58	GLY	0	-0.026	-0.007	27.255	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	59	SER	0	0.005	-0.007	26.328	0.002	0.002	0.000	0.000	0.000	0.000
44	A	60	ILE	0	-0.016	0.016	21.666	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	61	ARG	1	0.979	0.983	19.593	0.098	0.098	0.000	0.000	0.000	0.000
46	A	62	ALA	0	0.058	0.010	22.007	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	63	ARG	1	0.802	0.898	19.468	0.083	0.083	0.000	0.000	0.000	0.000
48	A	64	VAL	0	0.003	-0.004	23.834	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	65	TYR	0	-0.077	-0.071	20.464	0.001	0.001	0.000	0.000	0.000	0.000
50	A	66	PHE	0	0.022	0.004	27.066	0.000	0.000	0.000	0.000	0.000	0.000
51	A	67	PRO	0	-0.014	0.009	30.371	0.002	0.002	0.000	0.000	0.000	0.000
52	A	68	LYS	1	0.974	0.970	31.400	0.033	0.033	0.000	0.000	0.000	0.000
53	A	69	LYS	1	0.954	0.972	34.936	0.026	0.026	0.000	0.000	0.000	0.000
54	A	70	ALA	0	-0.036	-0.024	37.406	0.002	0.002	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.033	0.024	38.042	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	72	GLY	0	0.043	0.020	39.170	0.001	0.001	0.000	0.000	0.000	0.000
57	A	73	LEU	0	-0.015	-0.017	34.015	0.001	0.001	0.000	0.000	0.000	0.000
58	A	74	PRO	0	-0.004	0.020	32.578	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	75	ALA	0	0.045	0.016	29.739	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	76	VAL	0	-0.007	-0.011	24.145	0.000	0.000	0.000	0.000	0.000	0.000
61	A	77	LEU	0	-0.013	0.005	23.795	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	78	TYR	0	-0.053	-0.049	15.593	0.003	0.003	0.000	0.000	0.000	0.000
63	A	79	TYR	0	-0.016	-0.016	17.707	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	80	HIS	1	0.886	0.948	11.778	0.203	0.203	0.000	0.000	0.000	0.000
65	A	81	GLY	0	0.077	0.051	11.209	0.001	0.001	0.000	0.000	0.000	0.000
66	A	82	GLY	0	0.023	0.015	7.490	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	83	GLY	0	0.052	0.025	7.941	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	84	PHE	0	0.023	0.002	9.240	0.003	0.003	0.000	0.000	0.000	0.000
69	A	85	VAL	0	-0.043	-0.003	7.648	0.009	0.009	0.000	0.000	0.000	0.000
70	A	86	PHE	0	0.023	0.003	2.996	-0.631	-0.038	0.100	-0.136	-0.558	0.000
71	A	87	GLY	0	0.041	0.010	8.383	0.030	0.030	0.000	0.000	0.000	0.000
72	A	88	SER	0	-0.046	-0.044	10.393	0.012	0.012	0.000	0.000	0.000	0.000
73	A	89	ILE	0	-0.009	-0.007	13.806	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	90	GLU	-1	-0.879	-0.933	14.317	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	91	THR	0	-0.045	-0.010	10.398	0.000	0.000	0.000	0.000	0.000	0.000
76	A	92	HIS	0	-0.031	-0.037	10.687	0.004	0.004	0.000	0.000	0.000	0.000
77	A	93	ASP	-1	-0.763	-0.860	15.131	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	94	HIS	0	0.033	0.034	14.260	0.018	0.018	0.000	0.000	0.000	0.000
79	A	95	ILE	0	0.023	0.001	14.832	0.008	0.008	0.000	0.000	0.000	0.000
80	A	96	CYS	0	-0.013	-0.002	18.673	0.007	0.007	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.898	0.963	21.097	0.059	0.059	0.000	0.000	0.000	0.000
82	A	98	ARG	1	0.886	0.938	22.154	0.052	0.052	0.000	0.000	0.000	0.000
83	A	99	LEU	0	0.012	0.008	21.622	0.005	0.005	0.000	0.000	0.000	0.000
84	A	100	SER	0	-0.043	-0.022	24.237	0.005	0.005	0.000	0.000	0.000	0.000
85	A	101	ARG	1	0.883	0.910	25.969	0.040	0.040	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.055	-0.008	25.784	0.003	0.003	0.000	0.000	0.000	0.000
87	A	103	SER	0	-0.073	-0.028	27.869	0.002	0.002	0.000	0.000	0.000	0.000
88	A	104	ASP	-1	-0.914	-0.934	30.010	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	105	SER	0	0.001	-0.006	28.738	0.002	0.002	0.000	0.000	0.000	0.000
90	A	106	VAL	0	-0.022	-0.008	29.126	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	107	VAL	0	0.001	0.021	22.887	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	108	VAL	0	0.002	0.000	24.685	0.002	0.002	0.000	0.000	0.000	0.000
93	A	109	SER	0	-0.038	-0.016	18.476	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	110	VAL	0	0.015	-0.009	20.211	0.003	0.003	0.000	0.000	0.000	0.000
95	A	111	ASP	-1	-0.883	-0.944	16.875	-0.151	-0.151	0.000	0.000	0.000	0.000
96	A	112	TYR	0	-0.109	-0.063	13.538	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	113	ARG	1	0.798	0.865	16.644	0.086	0.086	0.000	0.000	0.000	0.000
98	A	114	LEU	0	-0.057	-0.016	11.508	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	115	ALA	0	0.068	0.071	12.881	0.015	0.015	0.000	0.000	0.000	0.000
100	A	116	PRO	0	-0.061	-0.059	11.205	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	117	GLU	-1	-0.844	-0.927	13.877	-0.223	-0.223	0.000	0.000	0.000	0.000
102	A	118	TYR	0	0.013	-0.003	16.538	0.022	0.022	0.000	0.000	0.000	0.000
103	A	119	LYS	1	0.910	0.959	16.047	0.153	0.153	0.000	0.000	0.000	0.000
104	A	120	PHE	0	0.059	0.064	17.898	0.008	0.008	0.000	0.000	0.000	0.000
105	A	121	PRO	0	-0.084	-0.054	19.117	0.005	0.005	0.000	0.000	0.000	0.000
106	A	122	THR	0	0.055	0.020	19.596	0.006	0.006	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.034	0.030	17.171	0.005	0.005	0.000	0.000	0.000	0.000
108	A	124	VAL	0	0.004	0.006	19.231	0.005	0.005	0.000	0.000	0.000	0.000
109	A	125	GLU	-1	-0.981	-0.995	21.619	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	126	ASP	-1	-0.788	-0.871	20.956	-0.102	-0.102	0.000	0.000	0.000	0.000
111	A	127	ALA	0	-0.024	-0.020	20.826	0.005	0.005	0.000	0.000	0.000	0.000
112	A	128	TYR	0	0.029	0.002	22.747	0.006	0.006	0.000	0.000	0.000	0.000
113	A	129	ALA	0	0.003	0.002	26.157	0.005	0.005	0.000	0.000	0.000	0.000
114	A	130	ALA	0	-0.002	-0.010	24.289	0.004	0.004	0.000	0.000	0.000	0.000
115	A	131	LEU	0	-0.010	-0.014	26.251	0.003	0.003	0.000	0.000	0.000	0.000
116	A	132	LYS	1	0.964	0.980	27.897	0.057	0.057	0.000	0.000	0.000	0.000
117	A	133	TRP	0	0.019	0.012	29.020	0.003	0.003	0.000	0.000	0.000	0.000
118	A	134	VAL	0	-0.008	-0.014	27.878	0.003	0.003	0.000	0.000	0.000	0.000
119	A	135	ALA	0	-0.013	-0.009	30.894	0.003	0.003	0.000	0.000	0.000	0.000
120	A	136	ASP	-1	-0.916	-0.947	33.854	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	137	ARG	1	0.881	0.944	33.202	0.049	0.049	0.000	0.000	0.000	0.000
122	A	138	ALA	0	0.048	0.025	34.867	0.000	0.000	0.000	0.000	0.000	0.000
123	A	139	ASP	-1	-0.873	-0.930	35.818	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	140	GLU	-1	-1.009	-1.006	36.273	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	141	LEU	0	-0.112	-0.060	30.936	0.000	0.000	0.000	0.000	0.000	0.000
126	A	142	GLY	0	0.005	0.015	34.548	0.000	0.000	0.000	0.000	0.000	0.000
127	A	143	VAL	0	-0.092	-0.062	32.337	0.000	0.000	0.000	0.000	0.000	0.000
128	A	144	ASP	-1	-0.865	-0.928	35.638	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	145	PRO	0	0.026	-0.004	35.483	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.918	-0.942	35.656	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	147	ARG	1	0.764	0.858	34.949	0.035	0.035	0.000	0.000	0.000	0.000
132	A	148	ILE	0	0.062	0.033	29.451	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.019	-0.002	27.661	0.001	0.001	0.000	0.000	0.000	0.000
134	A	150	VAL	0	-0.004	0.018	24.029	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	151	ALA	0	0.013	-0.015	21.423	0.002	0.002	0.000	0.000	0.000	0.000
136	A	152	GLY	0	0.070	0.037	17.712	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	153	ASP	-1	-0.777	-0.864	12.450	-0.187	-0.187	0.000	0.000	0.000	0.000
138	A	154	SER	0	0.025	0.018	9.977	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	155	ALA	0	-0.025	-0.019	11.726	0.018	0.018	0.000	0.000	0.000	0.000
140	A	156	GLY	0	0.055	0.025	13.511	0.016	0.016	0.000	0.000	0.000	0.000
141	A	157	GLY	0	0.001	-0.007	15.619	0.016	0.016	0.000	0.000	0.000	0.000
142	A	158	ASN	0	-0.080	-0.035	16.642	0.015	0.015	0.000	0.000	0.000	0.000
143	A	159	LEU	0	0.025	0.010	16.927	0.012	0.012	0.000	0.000	0.000	0.000
144	A	160	ALA	0	0.017	0.022	19.656	0.010	0.010	0.000	0.000	0.000	0.000
145	A	161	ALA	0	0.021	0.008	21.192	0.008	0.008	0.000	0.000	0.000	0.000
146	A	162	VAL	0	-0.030	-0.014	21.327	0.008	0.008	0.000	0.000	0.000	0.000
147	A	163	VAL	0	-0.002	-0.005	23.306	0.007	0.007	0.000	0.000	0.000	0.000
148	A	164	SER	0	0.020	0.008	25.375	0.007	0.007	0.000	0.000	0.000	0.000
149	A	165	ILE	0	-0.038	-0.010	25.770	0.005	0.005	0.000	0.000	0.000	0.000
150	A	166	LEU	0	-0.065	-0.025	26.045	0.004	0.004	0.000	0.000	0.000	0.000
151	A	167	ASP	-1	-0.767	-0.890	29.356	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	168	ARG	1	0.812	0.907	31.235	0.056	0.056	0.000	0.000	0.000	0.000
153	A	169	ASN	0	-0.047	-0.035	31.242	0.004	0.004	0.000	0.000	0.000	0.000
154	A	170	SER	0	-0.062	-0.022	33.772	0.003	0.003	0.000	0.000	0.000	0.000
155	A	171	GLY	0	0.002	0.000	35.559	0.002	0.002	0.000	0.000	0.000	0.000
156	A	172	GLU	-1	-0.926	-0.976	34.930	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	173	LYS	1	0.846	0.938	35.065	0.039	0.039	0.000	0.000	0.000	0.000
158	A	174	LEU	0	0.052	0.024	32.007	0.001	0.001	0.000	0.000	0.000	0.000
159	A	175	VAL	0	-0.069	-0.029	27.982	0.000	0.000	0.000	0.000	0.000	0.000
160	A	176	LYS	1	0.867	0.928	30.952	0.044	0.044	0.000	0.000	0.000	0.000
161	A	177	LYS	1	0.850	0.927	28.281	0.052	0.052	0.000	0.000	0.000	0.000
162	A	178	GLN	0	0.008	0.009	24.930	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	179	VAL	0	-0.031	-0.023	21.864	0.002	0.002	0.000	0.000	0.000	0.000
164	A	180	LEU	0	-0.027	-0.016	20.103	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	181	ILE	0	0.013	0.003	15.857	0.006	0.006	0.000	0.000	0.000	0.000
166	A	182	TYR	0	0.018	0.022	12.125	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	183	PRO	0	-0.037	-0.011	14.496	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	184	VAL	0	0.014	0.039	13.586	0.002	0.002	0.000	0.000	0.000	0.000
169	A	185	VAL	0	-0.027	-0.053	15.740	0.004	0.004	0.000	0.000	0.000	0.000
170	A	186	ASN	0	0.032	0.024	17.956	0.012	0.012	0.000	0.000	0.000	0.000
171	A	187	MET	0	-0.030	-0.009	13.862	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	188	THR	0	-0.030	-0.026	17.481	0.001	0.001	0.000	0.000	0.000	0.000
173	A	189	GLY	0	-0.015	-0.019	18.401	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	190	VAL	0	-0.027	-0.016	19.483	0.005	0.005	0.000	0.000	0.000	0.000
175	A	191	PRO	0	-0.008	0.016	18.504	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	192	THR	0	0.040	0.021	18.766	0.006	0.006	0.000	0.000	0.000	0.000
177	A	193	ALA	0	0.040	0.007	19.741	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	194	SER	0	-0.004	-0.012	17.584	0.003	0.003	0.000	0.000	0.000	0.000
179	A	195	LEU	0	-0.034	-0.003	14.013	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	196	VAL	0	-0.002	-0.024	14.672	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	197	GLU	-1	-0.933	-0.952	16.101	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	198	PHE	0	-0.006	-0.013	13.819	0.007	0.007	0.000	0.000	0.000	0.000
183	A	199	GLY	0	0.007	0.045	11.340	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	200	VAL	0	-0.013	-0.021	11.238	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	201	ALA	0	-0.037	0.003	13.347	0.023	0.023	0.000	0.000	0.000	0.000
186	A	202	GLU	-1	-0.894	-0.943	11.266	0.102	0.102	0.000	0.000	0.000	0.000
187	A	203	THR	0	-0.038	-0.022	10.192	0.009	0.009	0.000	0.000	0.000	0.000
188	A	204	THR	0	-0.039	-0.039	8.405	-0.044	-0.044	0.000	0.000	0.000	0.000
189	A	205	SER	0	-0.080	-0.045	7.205	-0.087	-0.087	0.000	0.000	0.000	0.000
190	A	206	LEU	0	-0.029	-0.037	6.127	-0.127	-0.127	0.000	0.000	0.000	0.000
191	A	207	PRO	0	0.082	0.038	5.000	0.077	0.077	0.000	0.000	0.000	0.000
192	A	208	ILE	0	0.050	0.002	7.834	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	209	GLU	-1	-0.929	-0.961	7.800	-0.181	-0.181	0.000	0.000	0.000	0.000
194	A	210	LEU	0	-0.028	-0.006	2.473	-0.649	-0.088	0.570	-0.178	-0.952	-0.001
195	A	211	MET	0	-0.003	0.013	6.299	0.021	0.021	0.000	0.000	0.000	0.000
196	A	212	VAL	0	0.001	0.006	9.120	0.017	0.017	0.000	0.000	0.000	0.000
197	A	213	TRP	0	-0.031	-0.039	5.716	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	214	PHE	0	0.063	0.030	5.061	0.003	0.003	0.000	0.000	0.000	0.000
199	A	215	GLY	0	0.048	0.032	9.502	0.016	0.016	0.000	0.000	0.000	0.000
200	A	216	ARG	1	0.907	0.972	12.271	0.204	0.204	0.000	0.000	0.000	0.000
201	A	217	GLN	0	-0.057	-0.033	9.773	0.013	0.013	0.000	0.000	0.000	0.000
202	A	218	TYR	0	0.040	0.003	12.576	0.015	0.015	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.000	0.003	14.433	0.015	0.015	0.000	0.000	0.000	0.000
204	A	220	LYS	1	0.910	0.946	17.609	0.082	0.082	0.000	0.000	0.000	0.000
205	A	221	ARG	1	0.836	0.912	20.151	0.075	0.075	0.000	0.000	0.000	0.000
206	A	222	PRO	0	0.067	0.029	20.071	0.002	0.002	0.000	0.000	0.000	0.000
207	A	223	GLU	-1	-0.872	-0.944	21.076	-0.074	-0.074	0.000	0.000	0.000	0.000
208	A	224	GLU	-1	-0.805	-0.898	21.331	-0.101	-0.101	0.000	0.000	0.000	0.000
209	A	225	ALA	0	0.014	0.017	19.733	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	226	TYR	0	-0.014	0.016	21.053	0.000	0.000	0.000	0.000	0.000	0.000
211	A	227	ASP	-1	-0.853	-0.920	23.855	-0.073	-0.073	0.000	0.000	0.000	0.000
212	A	228	PHE	0	0.045	0.004	23.688	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	229	LYS	1	0.887	0.948	23.529	0.077	0.077	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.015	0.009	19.376	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	231	SER	0	-0.017	-0.031	19.278	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	232	PRO	0	0.022	0.022	20.641	0.008	0.008	0.000	0.000	0.000	0.000
217	A	233	LEU	0	-0.002	-0.008	22.651	0.007	0.007	0.000	0.000	0.000	0.000
218	A	234	LEU	0	-0.026	-0.014	24.156	0.006	0.006	0.000	0.000	0.000	0.000
219	A	235	ALA	0	-0.024	0.006	26.731	0.004	0.004	0.000	0.000	0.000	0.000
220	A	236	ASP	-1	-0.896	-0.941	28.943	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	237	LEU	0	-0.006	-0.019	26.854	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.115	0.065	30.876	0.000	0.000	0.000	0.000	0.000	0.000
223	A	239	GLY	0	-0.038	-0.016	34.210	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	240	LEU	0	-0.051	-0.009	28.965	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	241	PRO	0	-0.002	0.012	29.632	0.003	0.003	0.000	0.000	0.000	0.000
226	A	242	PRO	0	-0.027	-0.019	30.194	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	243	ALA	0	0.050	0.006	26.177	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	244	LEU	0	-0.061	-0.008	24.271	0.004	0.004	0.000	0.000	0.000	0.000
229	A	245	VAL	0	-0.034	-0.023	21.250	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	246	VAL	0	0.015	0.011	18.979	0.006	0.006	0.000	0.000	0.000	0.000
231	A	247	THR	0	-0.023	-0.016	18.126	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	248	ALA	0	0.021	0.007	15.648	0.007	0.007	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.874	-0.935	17.753	-0.047	-0.047	0.000	0.000	0.000	0.000
234	A	250	TYR	0	-0.016	0.000	15.542	0.008	0.008	0.000	0.000	0.000	0.000
235	A	251	ASP	-1	-0.778	-0.893	12.959	-0.213	-0.213	0.000	0.000	0.000	0.000
236	A	252	PRO	0	0.015	0.016	11.071	0.019	0.019	0.000	0.000	0.000	0.000
237	A	253	LEU	0	0.013	-0.002	12.098	0.015	0.015	0.000	0.000	0.000	0.000
238	A	254	ARG	1	0.823	0.927	15.342	0.082	0.082	0.000	0.000	0.000	0.000
239	A	255	ASP	-1	-0.781	-0.907	18.229	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	256	GLU	-1	-0.804	-0.904	16.532	-0.125	-0.125	0.000	0.000	0.000	0.000
241	A	257	GLY	0	0.046	0.023	19.461	0.003	0.003	0.000	0.000	0.000	0.000
242	A	258	GLU	-1	-0.775	-0.894	20.532	-0.063	-0.063	0.000	0.000	0.000	0.000
243	A	259	LEU	0	-0.043	-0.021	23.303	0.006	0.006	0.000	0.000	0.000	0.000
244	A	260	TYR	0	0.023	0.008	22.803	0.005	0.005	0.000	0.000	0.000	0.000
245	A	261	ALA	0	0.005	0.004	24.844	0.004	0.004	0.000	0.000	0.000	0.000
246	A	262	TYR	0	-0.011	-0.008	26.921	0.004	0.004	0.000	0.000	0.000	0.000
247	A	263	LYS	1	0.895	0.956	27.904	0.062	0.062	0.000	0.000	0.000	0.000
248	A	264	MET	0	-0.019	-0.006	25.958	0.003	0.003	0.000	0.000	0.000	0.000
249	A	265	LYN	0	-0.023	0.039	30.532	0.003	0.003	0.000	0.000	0.000	0.000
250	A	266	ALA	0	-0.044	-0.016	32.836	0.003	0.003	0.000	0.000	0.000	0.000
251	A	267	SER	0	-0.059	-0.029	32.925	0.002	0.002	0.000	0.000	0.000	0.000
252	A	268	GLY	0	-0.013	-0.004	35.262	0.001	0.001	0.000	0.000	0.000	0.000
253	A	269	SER	0	-0.046	-0.021	32.191	0.002	0.002	0.000	0.000	0.000	0.000
254	A	270	ARG	1	0.932	0.961	33.275	0.035	0.035	0.000	0.000	0.000	0.000
255	A	271	ALA	0	0.037	-0.009	28.295	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	272	VAL	0	0.009	0.005	28.265	0.003	0.003	0.000	0.000	0.000	0.000
257	A	273	ALA	0	0.022	0.015	24.928	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	274	VAL	0	-0.016	-0.010	24.089	0.005	0.005	0.000	0.000	0.000	0.000
259	A	275	ARG	1	0.856	0.928	21.509	0.052	0.052	0.000	0.000	0.000	0.000
260	A	276	PHE	0	-0.007	-0.012	19.820	0.006	0.006	0.000	0.000	0.000	0.000
261	A	277	ALA	0	0.027	0.001	20.429	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	278	GLY	0	-0.013	-0.024	20.281	0.000	0.000	0.000	0.000	0.000	0.000
263	A	279	MET	0	-0.056	-0.002	16.472	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	280	VAL	0	0.059	0.028	11.775	0.001	0.001	0.000	0.000	0.000	0.000
265	A	281	HIS	0	-0.016	-0.026	8.238	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	282	GLY	0	0.034	-0.002	9.784	-0.039	-0.039	0.000	0.000	0.000	0.000
267	A	283	PHE	0	-0.005	-0.002	10.834	0.006	0.006	0.000	0.000	0.000	0.000
268	A	284	VAL	0	0.066	0.021	13.663	0.018	0.018	0.000	0.000	0.000	0.000
269	A	285	SER	0	-0.006	-0.001	10.873	0.023	0.023	0.000	0.000	0.000	0.000
270	A	286	PHE	0	0.001	-0.002	8.540	0.014	0.014	0.000	0.000	0.000	0.000
271	A	287	TYR	0	-0.030	-0.067	14.198	0.021	0.021	0.000	0.000	0.000	0.000
272	A	288	PRO	0	-0.081	-0.021	16.439	0.010	0.010	0.000	0.000	0.000	0.000
273	A	289	PHE	0	-0.018	-0.016	14.821	0.012	0.012	0.000	0.000	0.000	0.000
274	A	290	VAL	0	-0.005	0.014	15.694	0.008	0.008	0.000	0.000	0.000	0.000
275	A	291	ASP	-1	-0.855	-0.929	18.805	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	292	ALA	0	0.045	0.008	19.706	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	293	GLY	0	0.004	-0.001	17.955	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	294	ARG	1	0.936	0.958	18.741	0.029	0.029	0.000	0.000	0.000	0.000
279	A	295	GLU	-1	-0.914	-0.951	21.874	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	296	ALA	0	-0.043	-0.022	19.915	0.000	0.000	0.000	0.000	0.000	0.000
281	A	297	LEU	0	-0.027	-0.020	19.083	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	298	ASP	-1	-0.862	-0.930	22.106	-0.041	-0.041	0.000	0.000	0.000	0.000
283	A	299	LEU	0	-0.014	0.011	24.269	0.002	0.002	0.000	0.000	0.000	0.000
284	A	300	ALA	0	0.000	-0.007	22.635	0.002	0.002	0.000	0.000	0.000	0.000
285	A	301	ALA	0	0.035	0.013	24.742	0.001	0.001	0.000	0.000	0.000	0.000
286	A	302	ALA	0	0.007	0.006	26.791	0.003	0.003	0.000	0.000	0.000	0.000
287	A	303	SER	0	-0.042	-0.040	27.260	0.003	0.003	0.000	0.000	0.000	0.000
288	A	304	ILE	0	0.016	0.008	24.902	0.001	0.001	0.000	0.000	0.000	0.000
289	A	305	ARG	1	0.850	0.914	29.151	0.037	0.037	0.000	0.000	0.000	0.000
290	A	306	SER	0	-0.065	-0.044	32.142	0.001	0.001	0.000	0.000	0.000	0.000
291	A	307	GLY	0	-0.023	-0.016	32.165	0.001	0.001	0.000	0.000	0.000	0.000
292	A	308	LEU	0	0.022	0.020	30.156	0.000	0.000	0.000	0.000	0.000	0.000
293	A	309	GLN	0	-0.063	0.001	34.236	0.003	0.003	0.000	0.000	0.000	0.000
294	A	310	PRO	0	0.005	0.014	37.639	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:LEU)