FMO DATABASE

FMODB ID: N99MQ

Calculation Name: 5LON-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LON

Chain ID: A

ChEMBL ID:

UniProt ID: Q6CPV9

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	225
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2791033.011157
FMO2-HF: Nuclear repulsion	2700665.628676
FMO2-HF: Total energy	-90367.382482
FMO2-MP2: Total energy	-90633.736207

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-1.016	0.518	-0.004	-0.779	-0.751	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.010

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	PRO	0	-0.012	0.002	3.871	-2.238	-0.704	-0.004	-0.779	-0.751	0.004
4	A	5	LEU	0	-0.017	0.000	5.793	0.857	0.857	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.026	0.005	7.946	-0.152	-0.152	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.776	0.839	10.846	0.555	0.555	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.064	0.032	12.986	0.048	0.048	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.038	0.009	15.322	0.030	0.030	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.806	-0.866	15.694	-0.419	-0.419	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.051	-0.028	17.904	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.037	0.008	19.780	0.016	0.016	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.034	0.010	21.846	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.012	0.006	23.983	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.841	-0.942	25.290	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	16	ASN	0	0.002	-0.017	21.646	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.036	-0.014	20.557	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.005	-0.005	21.363	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.820	-0.904	22.066	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.840	-0.874	15.833	-0.185	-0.185	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.021	-0.020	18.420	0.011	0.011	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.029	0.003	20.350	0.016	0.016	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.016	0.003	16.691	0.017	0.017	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.732	0.826	12.045	0.237	0.237	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.051	-0.025	17.724	0.012	0.012	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.049	-0.027	21.077	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.044	0.018	21.958	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.051	-0.018	18.218	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.003	0.003	20.306	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.014	0.000	23.134	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.086	0.020	25.636	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.855	-0.903	29.123	0.067	0.067	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.843	-0.894	26.775	0.042	0.042	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.006	-0.015	26.477	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.073	-0.041	29.743	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.021	-0.013	32.628	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.036	0.019	32.941	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.882	-0.966	33.535	0.015	0.015	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.832	0.917	27.369	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.055	0.035	28.676	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.020	-0.001	29.159	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.052	-0.021	25.954	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	HIS	1	0.828	0.878	24.293	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.043	0.021	25.481	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.788	-0.876	27.718	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.888	-0.930	23.022	0.007	0.007	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.027	0.021	22.629	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.004	0.007	23.700	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.014	-0.013	24.590	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.002	0.004	15.464	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.003	-0.030	21.104	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.019	-0.007	23.217	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.831	-0.930	21.672	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.060	-0.043	16.479	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.010	0.017	18.906	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.830	0.932	20.605	0.110	0.110	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.013	0.000	21.652	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	MET	0	-0.057	-0.026	15.917	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.018	0.003	19.751	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.003	0.003	22.450	0.018	0.018	0.000	0.000	0.000	0.000
60	A	61	TYR	0	0.020	-0.003	25.035	0.018	0.018	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.013	0.028	23.156	0.011	0.011	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.061	0.033	27.361	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.034	0.022	28.912	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.004	0.004	28.363	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.016	0.016	30.508	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.065	0.025	30.377	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.935	0.979	31.967	0.035	0.035	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.027	0.012	33.858	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.043	0.019	24.577	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.008	-0.007	30.133	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.894	0.938	31.565	0.027	0.027	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.035	0.017	29.131	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.002	0.001	26.684	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.061	-0.033	29.306	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.950	-0.972	32.510	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.002	0.006	27.052	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.082	-0.038	26.691	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.056	0.025	29.381	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.025	-0.012	29.597	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.001	0.008	26.920	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	TRP	0	-0.054	-0.037	30.377	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.028	-0.011	32.766	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.021	-0.018	33.632	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.922	-0.957	39.153	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.034	0.001	39.788	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.043	-0.005	39.426	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.090	0.042	34.814	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.771	-0.872	36.685	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.003	-0.006	38.529	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.039	0.034	37.355	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.008	-0.003	34.465	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.039	-0.011	36.873	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.850	0.910	40.291	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.034	0.024	38.050	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.014	-0.003	33.383	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.088	-0.070	36.315	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	TYR	0	0.027	0.033	38.664	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.774	0.900	32.080	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.944	0.953	37.773	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.044	-0.011	35.324	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.002	-0.007	38.663	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.023	-0.012	37.622	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.025	-0.003	35.962	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.794	0.879	35.966	0.026	0.026	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.084	0.028	36.579	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.021	0.010	33.972	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.053	-0.029	29.805	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.030	0.018	31.857	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	PHE	0	-0.010	-0.031	26.922	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.060	0.020	32.280	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.753	-0.887	32.954	-0.078	-0.078	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.042	-0.013	32.110	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.003	0.019	27.183	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.051	-0.031	28.301	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.800	0.872	29.570	0.059	0.059	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.002	0.017	28.402	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.033	0.030	31.280	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.073	-0.032	29.778	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.053	0.027	34.427	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.883	0.926	36.195	0.012	0.012	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.040	0.035	38.277	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.051	0.033	41.092	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.071	0.034	42.508	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.003	0.011	38.056	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.893	0.912	37.441	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	HIS	0	0.000	0.026	29.859	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	TRP	0	0.026	0.011	32.113	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.082	-0.069	31.821	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.088	0.041	28.155	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.038	0.033	34.139	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.790	0.898	32.871	0.014	0.014	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.104	0.057	37.756	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.769	0.860	39.974	0.016	0.016	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.010	0.012	41.072	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.008	0.008	43.814	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.762	0.845	47.101	0.014	0.014	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.822	-0.889	48.520	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.802	-0.878	44.899	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.817	-0.908	42.992	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.813	-0.908	37.917	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.009	0.002	38.303	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.007	0.006	40.787	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.011	-0.014	41.956	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	CYM	-1	-0.894	-0.914	38.166	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.008	-0.010	40.610	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.788	0.881	43.057	0.021	0.021	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.778	-0.873	41.503	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.012	-0.002	39.628	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.806	0.905	41.792	0.028	0.028	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.913	-0.942	45.337	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.852	-0.948	40.413	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.166	-0.105	40.018	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.072	0.045	43.505	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.049	-0.031	41.822	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.806	-0.883	42.906	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.002	-0.014	38.084	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.002	-0.009	40.848	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.060	0.048	37.889	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	PHE	0	-0.009	-0.017	37.630	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.042	0.021	33.999	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	ASH	0	-0.078	-0.073	33.894	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.010	0.019	34.581	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.890	-0.944	32.741	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.075	-0.029	28.401	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.012	-0.018	30.457	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.021	-0.014	25.318	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.883	-0.942	27.567	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.798	0.885	22.626	0.041	0.041	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.013	-0.001	28.593	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.020	-0.014	26.906	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.005	-0.014	30.921	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.054	0.025	33.484	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.892	0.960	34.653	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.036	0.034	33.304	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.009	-0.014	31.184	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.844	0.925	31.524	0.041	0.041	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.036	-0.010	30.367	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.047	0.017	31.004	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.024	-0.008	27.222	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.044	0.027	31.525	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.840	0.925	31.361	0.086	0.086	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.017	-0.002	33.517	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.010	0.017	37.175	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.002	0.011	38.201	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.804	-0.911	36.225	-0.061	-0.061	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.942	-0.965	39.264	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.027	-0.005	42.547	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.879	-0.929	43.410	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.030	-0.016	40.661	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.850	0.912	44.426	0.026	0.026	0.000	0.000	0.000	0.000
191	A	192	PRO	0	-0.018	0.002	45.979	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.886	-0.936	47.256	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	194	HIS	0	-0.046	-0.040	48.976	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.905	0.961	50.857	0.011	0.011	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.005	0.000	47.557	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	LYN	0	0.095	0.054	30.849	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	205	ASP	-1	-0.797	-0.877	29.067	-0.063	-0.063	0.000	0.000	0.000	0.000
198	A	206	PHE	0	0.092	0.049	21.954	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	LYS	1	0.867	0.917	24.381	0.074	0.074	0.000	0.000	0.000	0.000
200	A	208	LYS	1	0.803	0.879	24.569	0.043	0.043	0.000	0.000	0.000	0.000
201	A	209	LEU	0	0.063	0.024	25.182	0.006	0.006	0.000	0.000	0.000	0.000
202	A	210	SER	0	-0.016	-0.010	20.196	0.008	0.008	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.916	0.968	20.094	0.094	0.094	0.000	0.000	0.000	0.000
204	A	212	ALA	0	-0.031	-0.007	21.993	0.012	0.012	0.000	0.000	0.000	0.000
205	A	213	ILE	0	0.006	-0.011	20.304	0.010	0.010	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.031	-0.021	16.631	0.010	0.010	0.000	0.000	0.000	0.000
207	A	215	LYS	1	0.895	0.971	18.170	0.018	0.018	0.000	0.000	0.000	0.000
208	A	216	ASN	0	0.037	0.026	18.666	0.014	0.014	0.000	0.000	0.000	0.000
209	A	224	LEU	0	0.036	0.013	28.845	0.001	0.001	0.000	0.000	0.000	0.000
210	A	225	VAL	0	0.067	0.046	26.541	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	226	ASN	0	0.025	-0.002	24.494	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	227	SER	0	-0.073	-0.032	22.536	0.005	0.005	0.000	0.000	0.000	0.000
213	A	228	MET	0	0.027	0.023	22.730	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	229	ILE	0	0.021	0.003	19.510	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	230	ARG	1	0.933	0.970	11.965	0.117	0.117	0.000	0.000	0.000	0.000
216	A	231	PRO	0	0.093	0.056	19.189	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	232	LEU	0	0.032	0.020	21.717	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	233	SER	0	-0.030	-0.020	19.067	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	234	LEU	0	-0.026	0.004	17.467	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	235	TYR	0	0.006	-0.012	20.377	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	236	VAL	0	-0.034	-0.031	23.093	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	237	LYS	1	0.809	0.896	16.098	0.234	0.234	0.000	0.000	0.000	0.000
223	A	238	ASN	0	-0.006	-0.011	21.400	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	239	GLU	-1	-0.858	-0.900	23.486	-0.107	-0.107	0.000	0.000	0.000	0.000
225	A	240	LYS	1	0.831	0.922	24.719	0.145	0.145	0.000	0.000	0.000	0.000

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