FMO DATABASE

FMODB ID: 2J1LR

Calculation Name: 3AY5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AY5

Chain ID: A

ChEMBL ID:

UniProt ID: O95273

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4088299.691142
FMO2-HF: Nuclear repulsion	3966482.379555
FMO2-HF: Total energy	-121817.311586
FMO2-MP2: Total energy	-122169.283165

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:14:LEU)

Summations of interaction energy for fragment #1(A:14: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.
-10.332	-3.753	5.6	-3.531	-8.647	-0.024

Interaction energy analysis for fragmet #1(A:14:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.021

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	16	SER	0	0.061	0.019	3.499	-2.646	-0.658	0.004	-1.070	-0.922	0.003
4	A	17	PRO	0	0.064	0.024	6.033	-0.039	-0.039	0.000	0.000	0.000	0.000
5	A	18	LEU	0	0.047	0.011	7.172	0.070	0.070	0.000	0.000	0.000	0.000
6	A	19	GLU	-1	-0.871	-0.911	7.557	0.104	0.104	0.000	0.000	0.000	0.000
7	A	20	GLN	0	-0.094	-0.070	2.957	-0.918	0.354	0.242	-0.472	-1.042	-0.005
8	A	21	LEU	0	0.029	0.017	7.344	0.127	0.127	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.888	0.955	10.761	0.211	0.211	0.000	0.000	0.000	0.000
10	A	23	HIS	1	0.791	0.865	7.822	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	24	LEU	0	0.051	0.044	10.694	0.040	0.040	0.000	0.000	0.000	0.000
12	A	25	ALA	0	0.024	-0.002	12.141	0.042	0.042	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.926	-0.955	13.190	0.127	0.127	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.897	-0.958	10.290	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	28	LEU	0	-0.012	-0.007	15.026	0.008	0.008	0.000	0.000	0.000	0.000
16	A	29	ARG	1	0.868	0.918	17.512	0.056	0.056	0.000	0.000	0.000	0.000
17	A	30	LEU	0	-0.028	-0.002	16.468	0.010	0.010	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.009	-0.002	18.265	0.012	0.012	0.000	0.000	0.000	0.000
19	A	32	LEU	0	0.008	0.025	21.732	0.005	0.005	0.000	0.000	0.000	0.000
20	A	33	PRO	0	-0.046	-0.034	23.706	0.000	0.000	0.000	0.000	0.000	0.000
21	A	34	ARG	1	0.920	0.943	22.005	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	35	VAL	0	0.037	0.024	24.388	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	36	ARG	1	0.907	0.955	27.069	0.010	0.010	0.000	0.000	0.000	0.000
24	A	37	VAL	0	-0.036	-0.021	29.584	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	38	GLY	0	0.022	0.018	29.695	0.002	0.002	0.000	0.000	0.000	0.000
26	A	39	GLU	-1	-0.879	-0.927	27.834	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	40	ALA	0	-0.002	-0.008	31.631	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	41	GLN	0	-0.028	-0.020	32.801	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.827	-0.906	35.449	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	43	THR	0	-0.063	-0.057	38.037	0.000	0.000	0.000	0.000	0.000	0.000
31	A	44	THR	0	-0.015	-0.013	38.071	0.000	0.000	0.000	0.000	0.000	0.000
32	A	45	GLU	-1	-0.899	-0.950	40.542	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.937	-0.961	40.937	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	47	PHE	0	0.013	0.005	36.311	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	48	ASN	0	-0.029	-0.017	37.630	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	49	ARG	1	0.940	0.964	38.271	0.026	0.026	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.826	-0.899	38.852	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	51	MET	0	0.007	-0.008	33.789	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	52	PHE	0	0.000	0.006	33.044	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	53	TRP	0	0.029	0.000	33.510	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	54	ARG	1	0.809	0.902	33.273	0.053	0.053	0.000	0.000	0.000	0.000
42	A	55	ARG	1	1.001	1.000	28.168	0.060	0.060	0.000	0.000	0.000	0.000
43	A	56	LEU	0	0.027	0.029	28.921	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	57	ASN	0	-0.008	-0.012	28.900	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	58	GLU	-1	-0.853	-0.930	27.488	-0.089	-0.089	0.000	0.000	0.000	0.000
46	A	59	ALA	0	-0.014	0.000	25.003	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	60	ALA	0	0.051	0.016	24.240	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	61	VAL	0	-0.032	-0.007	24.933	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	62	THR	0	-0.046	-0.029	20.353	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	63	VAL	0	0.036	0.022	20.485	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	64	SER	0	0.024	-0.001	20.426	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	65	ARG	1	0.934	0.977	20.774	0.140	0.140	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.839	-0.896	15.497	-0.310	-0.310	0.000	0.000	0.000	0.000
54	A	67	ALA	0	0.032	0.019	17.119	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	68	THR	0	-0.017	-0.021	18.816	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.040	-0.023	15.146	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	70	LEU	0	0.015	-0.001	11.659	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	71	THR	0	0.007	-0.011	15.340	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	72	ILE	0	-0.007	0.010	18.401	0.002	0.002	0.000	0.000	0.000	0.000
60	A	73	VAL	0	-0.017	0.008	12.648	0.004	0.004	0.000	0.000	0.000	0.000
61	A	74	PHE	0	-0.014	-0.029	9.251	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	75	SER	0	-0.041	-0.025	15.255	0.023	0.023	0.000	0.000	0.000	0.000
63	A	76	GLN	0	-0.111	-0.050	17.393	0.032	0.032	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.038	0.011	16.477	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	78	PRO	0	-0.002	-0.038	14.151	0.026	0.026	0.000	0.000	0.000	0.000
66	A	79	LEU	0	0.010	0.015	11.014	0.004	0.004	0.000	0.000	0.000	0.000
67	A	80	PRO	0	0.012	0.014	8.570	0.012	0.012	0.000	0.000	0.000	0.000
68	A	81	SER	0	-0.019	-0.048	6.536	-0.097	-0.097	0.000	0.000	0.000	0.000
69	A	82	PRO	0	0.016	0.001	2.724	-0.923	-0.015	0.557	-0.361	-1.104	0.001
70	A	83	GLN	0	0.073	0.023	2.282	-3.077	-1.326	3.331	-2.212	-2.869	-0.006
71	A	84	GLU	-1	-0.848	-0.875	3.101	0.914	-0.935	0.097	1.969	-0.217	-0.001
72	A	85	THR	0	-0.019	-0.012	5.034	0.131	0.131	0.000	0.000	0.000	0.000
73	A	86	GLN	0	0.006	0.008	2.608	-4.492	-2.030	1.370	-1.378	-2.453	-0.016
74	A	87	LYS	1	0.865	0.933	4.711	0.824	0.871	-0.001	-0.007	-0.040	0.000
75	A	88	PHE	0	0.052	0.017	7.749	0.134	0.134	0.000	0.000	0.000	0.000
76	A	89	CYS	0	-0.012	-0.015	7.559	0.128	0.128	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.841	-0.902	6.968	-0.786	-0.786	0.000	0.000	0.000	0.000
78	A	91	GLN	0	-0.069	-0.039	10.665	0.055	0.055	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.032	0.020	12.792	0.065	0.065	0.000	0.000	0.000	0.000
80	A	93	HIS	0	0.008	-0.014	11.184	0.055	0.055	0.000	0.000	0.000	0.000
81	A	94	ALA	0	-0.071	-0.023	14.619	0.048	0.048	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.001	-0.004	16.399	0.036	0.036	0.000	0.000	0.000	0.000
83	A	96	ILE	0	0.026	0.009	18.035	0.027	0.027	0.000	0.000	0.000	0.000
84	A	97	LYS	1	0.959	0.983	18.388	0.128	0.128	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.092	-0.062	20.094	0.018	0.018	0.000	0.000	0.000	0.000
86	A	99	PHE	0	0.045	0.010	22.367	0.011	0.011	0.000	0.000	0.000	0.000
87	A	100	ILE	0	0.007	0.004	21.569	0.011	0.011	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.031	-0.011	24.163	0.009	0.009	0.000	0.000	0.000	0.000
89	A	102	VAL	0	-0.009	-0.003	25.919	0.007	0.007	0.000	0.000	0.000	0.000
90	A	103	TYR	0	0.048	0.033	28.150	0.007	0.007	0.000	0.000	0.000	0.000
91	A	104	TYR	0	-0.025	-0.026	25.480	0.003	0.003	0.000	0.000	0.000	0.000
92	A	105	LEU	0	-0.041	-0.019	30.095	0.004	0.004	0.000	0.000	0.000	0.000
93	A	106	LEU	0	-0.044	-0.016	32.476	0.002	0.002	0.000	0.000	0.000	0.000
94	A	107	PRO	0	-0.032	0.013	35.198	0.003	0.003	0.000	0.000	0.000	0.000
95	A	108	LYS	1	0.908	0.935	36.972	0.003	0.003	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.836	-0.903	39.821	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	110	GLN	0	-0.048	-0.026	40.116	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	111	GLY	0	0.006	-0.009	42.179	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	112	ILE	0	-0.028	-0.021	40.567	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	113	THR	0	-0.018	-0.034	39.942	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.017	-0.014	38.450	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	ARG	1	0.834	0.924	32.596	0.016	0.016	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.947	0.979	35.412	0.010	0.010	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.017	0.002	35.374	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	118	VAL	0	0.024	0.016	32.178	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.882	0.965	30.968	0.013	0.013	0.000	0.000	0.000	0.000
107	A	120	GLY	0	-0.016	-0.016	30.541	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	121	ALA	0	0.068	0.039	30.953	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	122	THR	0	-0.047	-0.048	26.555	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	123	LEU	0	-0.078	-0.042	26.342	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.864	-0.919	26.145	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	125	ILE	0	-0.042	-0.016	23.652	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	126	VAL	0	-0.037	-0.019	21.036	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	127	ASP	-1	-0.863	-0.935	21.637	-0.063	-0.063	0.000	0.000	0.000	0.000
115	A	128	GLY	0	0.054	0.029	22.955	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	129	MET	0	-0.059	-0.043	17.957	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	130	ALA	0	0.013	0.000	18.445	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	131	GLN	0	-0.067	-0.047	18.953	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.025	-0.004	18.326	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	133	MET	0	0.009	0.008	14.649	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.737	-0.835	15.478	-0.102	-0.102	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.039	-0.011	17.303	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	136	LEU	0	-0.036	-0.020	15.463	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	137	SER	0	-0.048	-0.036	13.756	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	138	VAL	0	-0.072	-0.019	14.729	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	153	ASN	0	0.029	-0.008	26.158	0.003	0.003	0.000	0.000	0.000	0.000
127	A	154	SER	0	0.041	0.030	25.609	0.000	0.000	0.000	0.000	0.000	0.000
128	A	155	VAL	0	0.048	0.028	21.516	0.004	0.004	0.000	0.000	0.000	0.000
129	A	156	TRP	0	-0.018	-0.007	21.797	0.009	0.009	0.000	0.000	0.000	0.000
130	A	157	VAL	0	0.019	0.019	26.565	0.004	0.004	0.000	0.000	0.000	0.000
131	A	158	ALA	0	0.051	0.027	26.981	0.005	0.005	0.000	0.000	0.000	0.000
132	A	159	CYS	0	-0.045	-0.025	25.313	0.001	0.001	0.000	0.000	0.000	0.000
133	A	160	GLN	0	-0.038	-0.028	28.070	0.006	0.006	0.000	0.000	0.000	0.000
134	A	161	GLN	0	-0.024	-0.022	31.333	0.008	0.008	0.000	0.000	0.000	0.000
135	A	162	MET	0	-0.012	0.016	30.283	0.003	0.003	0.000	0.000	0.000	0.000
136	A	163	PRO	0	-0.036	-0.030	33.029	0.004	0.004	0.000	0.000	0.000	0.000
137	A	164	GLN	0	-0.014	0.017	35.651	0.006	0.006	0.000	0.000	0.000	0.000
138	A	165	ILE	0	-0.023	0.006	34.103	0.004	0.004	0.000	0.000	0.000	0.000
139	A	166	PRO	0	0.029	0.009	37.755	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	167	ARG	1	0.870	0.924	35.201	0.052	0.052	0.000	0.000	0.000	0.000
141	A	168	ASP	-1	-0.830	-0.929	40.777	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	169	ASN	0	0.090	0.026	43.692	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	170	LYS	1	0.800	0.920	44.758	0.021	0.021	0.000	0.000	0.000	0.000
144	A	171	ALA	0	0.001	0.000	44.424	0.000	0.000	0.000	0.000	0.000	0.000
145	A	172	ALA	0	-0.020	-0.010	42.173	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	173	ALA	0	0.065	0.031	43.590	0.000	0.000	0.000	0.000	0.000	0.000
147	A	174	LEU	0	-0.056	-0.026	46.622	0.001	0.001	0.000	0.000	0.000	0.000
148	A	175	LEU	0	-0.001	-0.006	40.580	0.000	0.000	0.000	0.000	0.000	0.000
149	A	176	MET	0	0.040	0.032	40.495	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	177	LEU	0	0.067	0.032	45.007	0.001	0.001	0.000	0.000	0.000	0.000
151	A	178	THR	0	-0.097	-0.053	46.973	0.000	0.000	0.000	0.000	0.000	0.000
152	A	179	LYS	1	0.926	0.958	39.448	0.027	0.027	0.000	0.000	0.000	0.000
153	A	180	ASN	0	-0.012	0.006	45.679	0.002	0.002	0.000	0.000	0.000	0.000
154	A	181	VAL	0	-0.051	-0.033	48.258	0.001	0.001	0.000	0.000	0.000	0.000
155	A	182	ASP	-1	-0.895	-0.946	47.288	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	183	PHE	0	0.036	0.038	45.348	0.000	0.000	0.000	0.000	0.000	0.000
157	A	184	VAL	0	0.016	-0.005	48.163	0.001	0.001	0.000	0.000	0.000	0.000
158	A	185	LYS	1	0.660	0.823	49.411	0.022	0.022	0.000	0.000	0.000	0.000
159	A	186	ASP	-1	-0.805	-0.894	47.417	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	187	ALA	0	0.033	0.029	50.735	0.001	0.001	0.000	0.000	0.000	0.000
161	A	188	HIS	0	-0.053	-0.036	51.935	0.000	0.000	0.000	0.000	0.000	0.000
162	A	189	GLU	-1	-0.902	-0.958	52.961	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	190	GLU	-1	-0.889	-0.901	49.305	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	191	MET	0	-0.001	0.004	53.349	0.001	0.001	0.000	0.000	0.000	0.000
165	A	192	GLU	-1	-0.779	-0.884	56.154	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	193	GLN	0	-0.004	-0.009	54.067	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	194	ALA	0	-0.016	-0.004	55.249	0.000	0.000	0.000	0.000	0.000	0.000
168	A	195	VAL	0	-0.047	-0.035	57.121	0.001	0.001	0.000	0.000	0.000	0.000
169	A	196	GLU	-1	-1.019	-1.008	60.393	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	197	GLU	-1	-0.966	-0.979	56.292	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	198	SER	0	-0.039	-0.012	60.545	0.001	0.001	0.000	0.000	0.000	0.000
172	A	199	ASP	-1	-0.983	-0.984	62.197	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	200	PRO	0	-0.051	-0.018	64.819	0.000	0.000	0.000	0.000	0.000	0.000
174	A	229	GLN	0	-0.041	-0.021	63.978	0.000	0.000	0.000	0.000	0.000	0.000
175	A	230	ASP	-1	-0.888	-0.948	59.797	0.002	0.002	0.000	0.000	0.000	0.000
176	A	231	LEU	0	-0.098	-0.066	55.267	0.000	0.000	0.000	0.000	0.000	0.000
177	A	232	TYR	0	0.002	0.001	58.948	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	233	TRP	0	-0.010	-0.019	57.731	0.000	0.000	0.000	0.000	0.000	0.000
179	A	234	SER	0	-0.048	-0.045	63.505	0.000	0.000	0.000	0.000	0.000	0.000
180	A	235	GLU	-1	-0.912	-0.955	67.032	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	236	ASP	-1	-0.856	-0.913	68.726	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	237	ASP	-1	-0.809	-0.904	63.631	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	238	GLN	0	0.027	0.001	63.698	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	239	GLU	-1	-0.895	-0.944	66.220	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	240	LEU	0	-0.024	-0.026	64.328	0.000	0.000	0.000	0.000	0.000	0.000
186	A	241	ILE	0	0.062	0.035	61.327	0.000	0.000	0.000	0.000	0.000	0.000
187	A	242	ILE	0	-0.007	0.005	63.189	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	243	PRO	0	-0.047	-0.026	64.814	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	244	CYS	0	0.006	0.007	60.401	0.000	0.000	0.000	0.000	0.000	0.000
190	A	245	LEU	0	0.049	0.035	58.930	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	246	ALA	0	-0.041	-0.018	60.741	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	247	LEU	0	0.006	0.004	59.944	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	248	VAL	0	0.066	0.051	55.657	0.000	0.000	0.000	0.000	0.000	0.000
194	A	249	ARG	1	0.809	0.898	57.777	0.009	0.009	0.000	0.000	0.000	0.000
195	A	250	ALA	0	-0.030	-0.021	59.623	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	251	SER	0	0.055	0.011	55.999	0.000	0.000	0.000	0.000	0.000	0.000
197	A	252	LYS	1	0.865	0.934	54.661	0.014	0.014	0.000	0.000	0.000	0.000
198	A	253	ALA	0	-0.055	-0.031	56.269	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	254	CYS	0	-0.029	-0.016	57.727	0.000	0.000	0.000	0.000	0.000	0.000
200	A	255	LEU	0	0.045	0.038	51.389	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	256	LYS	1	0.907	0.953	54.592	0.015	0.015	0.000	0.000	0.000	0.000
202	A	257	LYS	1	0.907	0.961	56.053	0.012	0.012	0.000	0.000	0.000	0.000
203	A	258	ILE	0	0.058	0.024	53.751	0.000	0.000	0.000	0.000	0.000	0.000
204	A	259	ARG	1	0.949	0.979	51.190	0.020	0.020	0.000	0.000	0.000	0.000
205	A	260	MET	0	-0.045	-0.009	53.819	0.000	0.000	0.000	0.000	0.000	0.000
206	A	261	LEU	0	0.040	0.028	56.751	0.000	0.000	0.000	0.000	0.000	0.000
207	A	262	VAL	0	0.059	0.033	51.205	0.000	0.000	0.000	0.000	0.000	0.000
208	A	263	ALA	0	-0.056	-0.041	53.267	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	264	GLU	-1	-0.956	-0.978	54.226	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	265	ASN	0	-0.053	-0.031	57.418	0.000	0.000	0.000	0.000	0.000	0.000
211	A	266	GLY	0	-0.004	0.005	53.625	0.000	0.000	0.000	0.000	0.000	0.000
212	A	267	LYS	1	0.916	0.958	53.439	0.015	0.015	0.000	0.000	0.000	0.000
213	A	268	LYS	1	0.869	0.913	47.249	0.027	0.027	0.000	0.000	0.000	0.000
214	A	269	ASP	-1	-0.858	-0.931	49.001	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	270	GLN	0	-0.033	0.008	50.474	0.001	0.001	0.000	0.000	0.000	0.000
216	A	271	VAL	0	-0.029	-0.017	45.282	0.000	0.000	0.000	0.000	0.000	0.000
217	A	272	ALA	0	0.050	0.023	47.901	0.000	0.000	0.000	0.000	0.000	0.000
218	A	273	GLN	0	0.139	0.088	49.542	0.000	0.000	0.000	0.000	0.000	0.000
219	A	274	LEU	0	-0.068	-0.027	48.612	0.000	0.000	0.000	0.000	0.000	0.000
220	A	275	ASP	-1	-0.715	-0.839	44.940	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	276	ASP	-1	-0.871	-0.926	47.564	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	277	ILE	0	-0.041	-0.026	50.595	0.000	0.000	0.000	0.000	0.000	0.000
223	A	278	VAL	0	-0.051	-0.022	45.311	0.000	0.000	0.000	0.000	0.000	0.000
224	A	279	ASP	-1	-0.950	-0.968	45.987	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	280	ILE	0	-0.005	0.018	48.057	0.001	0.001	0.000	0.000	0.000	0.000
226	A	281	SER	0	-0.049	-0.067	49.919	0.000	0.000	0.000	0.000	0.000	0.000
227	A	282	ASP	-1	-0.908	-0.946	44.806	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	283	GLU	-1	-0.844	-0.907	47.951	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	284	ILE	0	-0.031	-0.017	49.909	0.001	0.001	0.000	0.000	0.000	0.000
230	A	285	SER	0	0.012	-0.012	47.841	0.000	0.000	0.000	0.000	0.000	0.000
231	A	286	PRO	0	0.033	0.019	46.126	0.000	0.000	0.000	0.000	0.000	0.000
232	A	287	SER	0	-0.040	0.000	48.665	0.001	0.001	0.000	0.000	0.000	0.000
233	A	288	VAL	0	-0.008	-0.009	52.100	0.001	0.001	0.000	0.000	0.000	0.000
234	A	289	ASP	-1	-0.899	-0.953	47.063	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	290	ASP	-1	-0.849	-0.925	50.275	0.001	0.001	0.000	0.000	0.000	0.000
236	A	291	LEU	0	-0.062	-0.045	51.592	0.001	0.001	0.000	0.000	0.000	0.000
237	A	292	ALA	0	0.043	0.021	52.276	0.000	0.000	0.000	0.000	0.000	0.000
238	A	293	LEU	0	0.004	-0.004	47.879	0.000	0.000	0.000	0.000	0.000	0.000
239	A	294	SER	0	-0.109	-0.050	52.362	0.001	0.001	0.000	0.000	0.000	0.000
240	A	295	ILE	0	0.008	-0.011	55.424	0.000	0.000	0.000	0.000	0.000	0.000
241	A	296	TYR	0	-0.045	-0.057	52.458	0.000	0.000	0.000	0.000	0.000	0.000
242	A	297	PRO	0	-0.029	0.036	56.223	0.001	0.001	0.000	0.000	0.000	0.000
243	A	298	PRO	0	-0.025	-0.044	55.773	0.000	0.000	0.000	0.000	0.000	0.000
244	A	299	MET	0	0.027	0.056	57.822	0.000	0.000	0.000	0.000	0.000	0.000
245	A	300	SER	0	-0.039	-0.008	59.160	0.001	0.001	0.000	0.000	0.000	0.000
246	A	301	HIS	0	0.056	-0.002	60.992	0.000	0.000	0.000	0.000	0.000	0.000
247	A	302	LEU	0	-0.001	0.010	62.148	0.000	0.000	0.000	0.000	0.000	0.000
248	A	303	THR	0	-0.020	-0.034	56.206	0.000	0.000	0.000	0.000	0.000	0.000
249	A	304	VAL	0	0.079	0.053	59.001	0.000	0.000	0.000	0.000	0.000	0.000
250	A	305	ARG	1	0.849	0.947	60.331	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	306	ILE	0	-0.023	-0.024	57.937	0.000	0.000	0.000	0.000	0.000	0.000
252	A	307	ASN	0	0.043	0.022	54.073	0.001	0.001	0.000	0.000	0.000	0.000
253	A	308	SER	0	0.020	0.003	57.660	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	309	ALA	0	-0.029	-0.033	60.168	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	310	LYS	1	0.803	0.898	53.216	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	311	LEU	0	0.056	0.028	55.166	0.000	0.000	0.000	0.000	0.000	0.000
257	A	312	VAL	0	-0.029	-0.005	57.272	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	313	SER	0	-0.013	-0.009	58.769	0.000	0.000	0.000	0.000	0.000	0.000
259	A	314	VAL	0	-0.011	0.004	53.558	0.000	0.000	0.000	0.000	0.000	0.000
260	A	315	LEU	0	0.011	0.010	56.675	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	316	LYS	1	0.791	0.874	58.157	0.003	0.003	0.000	0.000	0.000	0.000
262	A	317	LYS	1	0.900	0.952	52.730	0.001	0.001	0.000	0.000	0.000	0.000
263	A	318	ALA	0	0.035	-0.003	55.218	0.000	0.000	0.000	0.000	0.000	0.000
264	A	319	LEU	0	-0.042	-0.036	56.519	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	320	GLU	-1	-0.991	-0.993	59.734	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	321	ILE	0	0.025	0.006	54.343	0.000	0.000	0.000	0.000	0.000	0.000
267	A	322	THR	0	-0.044	-0.025	56.935	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	323	LYS	1	0.847	0.910	58.109	0.005	0.005	0.000	0.000	0.000	0.000
269	A	324	ALA	0	0.000	0.015	59.679	0.000	0.000	0.000	0.000	0.000	0.000
270	A	325	SER	0	-0.046	-0.024	56.193	0.000	0.000	0.000	0.000	0.000	0.000
271	A	326	HIS	0	-0.029	-0.038	53.365	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	327	VAL	0	-0.008	-0.019	55.004	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	328	THR	0	0.029	0.058	58.342	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	329	PRO	0	-0.010	0.002	61.735	0.000	0.000	0.000	0.000	0.000	0.000
275	A	330	GLN	0	-0.045	-0.049	63.234	0.000	0.000	0.000	0.000	0.000	0.000
276	A	331	PRO	0	-0.013	0.017	66.437	0.001	0.001	0.000	0.000	0.000	0.000
277	A	332	GLU	-1	-0.759	-0.915	66.871	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	333	ASP	-1	-0.931	-0.939	69.444	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	334	SER	0	-0.049	-0.024	66.956	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	335	TRP	0	0.005	-0.031	65.194	0.000	0.000	0.000	0.000	0.000	0.000
281	A	336	ILE	0	-0.008	0.005	61.877	0.000	0.000	0.000	0.000	0.000	0.000
282	A	337	PRO	0	0.027	0.017	65.334	0.000	0.000	0.000	0.000	0.000	0.000
283	A	338	LEU	0	-0.001	0.001	68.535	0.000	0.000	0.000	0.000	0.000	0.000
284	A	339	LEU	0	0.008	0.001	61.808	0.000	0.000	0.000	0.000	0.000	0.000
285	A	340	ILE	0	0.017	0.011	64.318	0.000	0.000	0.000	0.000	0.000	0.000
286	A	341	ASN	0	0.000	0.009	66.430	0.001	0.001	0.000	0.000	0.000	0.000
287	A	342	ALA	0	-0.012	0.002	66.313	0.000	0.000	0.000	0.000	0.000	0.000
288	A	343	ILE	0	0.046	0.013	61.863	0.000	0.000	0.000	0.000	0.000	0.000
289	A	344	ASP	-1	-0.804	-0.891	65.372	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	345	HIS	0	-0.037	-0.005	68.114	0.001	0.001	0.000	0.000	0.000	0.000
291	A	346	CYS	0	-0.023	-0.011	65.127	0.000	0.000	0.000	0.000	0.000	0.000
292	A	347	MET	0	0.016	0.029	63.105	0.001	0.001	0.000	0.000	0.000	0.000
293	A	348	ASN	0	-0.024	-0.032	66.457	0.001	0.001	0.000	0.000	0.000	0.000
294	A	349	ARG	1	0.846	0.923	69.177	0.003	0.003	0.000	0.000	0.000	0.000
295	A	350	ILE	0	0.009	-0.001	63.238	0.000	0.000	0.000	0.000	0.000	0.000
296	A	351	LYS	1	0.847	0.906	67.415	0.002	0.002	0.000	0.000	0.000	0.000
297	A	352	GLU	-1	-0.894	-0.947	69.059	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	353	LEU	0	-0.042	-0.010	68.928	0.000	0.000	0.000	0.000	0.000	0.000
299	A	354	THR	0	0.048	0.022	66.509	0.000	0.000	0.000	0.000	0.000	0.000
300	A	355	GLN	0	-0.007	-0.001	69.127	0.000	0.000	0.000	0.000	0.000	0.000
301	A	356	SER	0	0.060	0.041	71.162	0.000	0.000	0.000	0.000	0.000	0.000
302	A	357	GLU	-1	-0.917	-0.953	65.911	0.003	0.003	0.000	0.000	0.000	0.000
303	A	358	LEU	0	-0.121	-0.076	65.947	0.001	0.001	0.000	0.000	0.000	0.000
304	A	359	GLU	-1	-0.948	-0.965	69.932	0.002	0.002	0.000	0.000	0.000	0.000
305	A	360	LEU	0	-0.058	-0.017	72.147	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:14:LEU)