FMO DATABASE

FMODB ID: N1LGQ

Calculation Name: 3P5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CWY8

Base Structure: X-ray

Registration Date: 2023-03-14

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	265
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3286233.147019
FMO2-HF: Nuclear repulsion	3182779.596919
FMO2-HF: Total energy	-103453.5501
FMO2-MP2: Total energy	-103755.314818

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:10:ASN)

Summations of interaction energy for fragment #1(A:10:ASN)

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.
-5.649	-0.932	0.762	-2.288	-3.191	-0.006

Interaction energy analysis for fragmet #1(A:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.033

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	12	GLY	0	0.012	0.021	3.921	-3.340	-1.267	-0.005	-0.984	-1.083	0.006
4	A	13	ARG	1	0.863	0.915	5.140	0.993	1.321	-0.001	-0.029	-0.297	0.000
5	A	14	CYS	0	0.024	0.000	2.530	-5.006	-2.832	0.761	-1.253	-1.683	-0.012
6	A	15	ARG	1	0.823	0.932	3.771	1.323	1.465	0.007	-0.022	-0.128	0.000
7	A	16	LEU	0	-0.004	0.003	6.494	0.512	0.512	0.000	0.000	0.000	0.000
8	A	17	SER	0	0.039	0.003	8.976	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	18	SER	0	0.043	0.056	12.209	0.083	0.083	0.000	0.000	0.000	0.000
10	A	19	PRO	0	-0.028	-0.011	15.650	0.022	0.022	0.000	0.000	0.000	0.000
11	A	20	VAL	0	0.045	0.015	17.550	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	21	PRO	0	0.036	0.036	19.797	0.029	0.029	0.000	0.000	0.000	0.000
13	A	22	ALA	0	0.033	-0.006	23.330	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	23	VAL	0	0.031	0.018	25.865	0.003	0.003	0.000	0.000	0.000	0.000
15	A	24	CYS	0	0.003	-0.003	23.497	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	25	LEU	0	0.001	0.026	21.948	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.806	0.901	25.683	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.809	-0.880	29.423	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	28	PRO	0	0.003	0.029	28.578	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	29	CYS	0	-0.033	-0.010	25.252	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	30	VAL	0	0.030	0.019	26.747	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	31	LEU	0	-0.008	-0.021	19.282	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	32	GLY	0	-0.005	0.008	22.145	0.007	0.007	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.003	-0.007	17.998	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.740	-0.856	18.849	-0.463	-0.463	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.777	-0.857	16.819	-0.707	-0.707	0.000	0.000	0.000	0.000
27	A	36	ALA	0	0.007	0.008	16.301	0.086	0.086	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.038	0.023	15.806	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.888	0.925	16.645	0.502	0.502	0.000	0.000	0.000	0.000
30	A	39	GLY	0	0.025	-0.006	18.633	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	40	PRO	0	-0.027	-0.001	17.598	0.044	0.044	0.000	0.000	0.000	0.000
32	A	41	VAL	0	0.020	0.018	18.558	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.003	0.031	16.172	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.064	0.036	12.507	0.019	0.019	0.000	0.000	0.000	0.000
35	A	44	PRO	0	0.013	0.009	9.371	0.087	0.087	0.000	0.000	0.000	0.000
36	A	45	MET	0	-0.042	0.000	11.489	0.333	0.333	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.042	-0.020	11.311	-0.301	-0.301	0.000	0.000	0.000	0.000
38	A	47	TYR	0	-0.010	-0.038	12.132	0.204	0.204	0.000	0.000	0.000	0.000
39	A	48	ALA	0	0.004	-0.004	13.102	-0.094	-0.094	0.000	0.000	0.000	0.000
40	A	49	ILE	0	-0.017	-0.008	15.308	0.041	0.041	0.000	0.000	0.000	0.000
41	A	50	CYS	0	-0.020	0.011	17.646	0.006	0.006	0.000	0.000	0.000	0.000
42	A	51	TYR	0	0.036	0.003	17.663	0.021	0.021	0.000	0.000	0.000	0.000
43	A	52	CYS	0	0.059	0.017	22.542	0.000	0.000	0.000	0.000	0.000	0.000
44	A	53	PRO	0	-0.010	-0.005	25.717	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.013	-0.009	28.867	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	55	SER	0	-0.061	-0.062	31.606	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	56	ARG	1	0.811	0.878	30.089	0.075	0.075	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.030	0.017	29.728	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.002	-0.002	31.954	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	59	ASP	-1	-0.830	-0.884	31.064	-0.098	-0.098	0.000	0.000	0.000	0.000
51	A	60	LEU	0	0.031	0.002	26.091	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.888	-0.947	30.133	-0.179	-0.179	0.000	0.000	0.000	0.000
53	A	62	ALA	0	-0.012	0.007	32.901	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.042	-0.018	27.495	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.832	0.916	28.149	0.170	0.170	0.000	0.000	0.000	0.000
56	A	65	VAL	0	-0.062	-0.028	29.222	0.011	0.011	0.000	0.000	0.000	0.000
57	A	66	ALA	0	-0.130	-0.045	30.411	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	67	DAS	-1	-0.782	-0.949	33.267	-0.179	-0.179	0.000	0.000	0.000	0.000
59	A	68	SER	0	0.035	0.027	31.005	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	69	LYS	1	0.791	0.870	25.359	0.310	0.310	0.000	0.000	0.000	0.000
61	A	70	THR	0	-0.032	0.011	27.904	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.012	0.015	26.665	0.011	0.011	0.000	0.000	0.000	0.000
63	A	72	THR	0	0.046	0.009	26.791	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.825	-0.905	21.983	-0.498	-0.498	0.000	0.000	0.000	0.000
65	A	74	ASN	0	-0.002	-0.004	23.824	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.788	-0.905	26.159	-0.237	-0.237	0.000	0.000	0.000	0.000
67	A	76	ARG	1	0.820	0.907	20.600	0.524	0.524	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.792	-0.880	19.889	-0.500	-0.500	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.833	0.907	22.892	0.258	0.258	0.000	0.000	0.000	0.000
70	A	79	LEU	0	0.018	0.000	25.604	0.018	0.018	0.000	0.000	0.000	0.000
71	A	80	PHE	0	0.015	0.006	16.681	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	81	ALA	0	0.037	0.019	21.894	0.012	0.012	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.735	0.845	23.330	0.167	0.167	0.000	0.000	0.000	0.000
74	A	83	MET	0	-0.029	-0.006	22.893	0.007	0.007	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.966	-0.978	17.609	-0.303	-0.303	0.000	0.000	0.000	0.000
76	A	85	GLU	-1	-0.925	-0.941	21.799	-0.076	-0.076	0.000	0.000	0.000	0.000
77	A	86	ASP	-1	-0.819	-0.901	24.999	-0.121	-0.121	0.000	0.000	0.000	0.000
78	A	87	GLY	0	0.041	0.012	22.730	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	88	ASP	-1	-0.936	-0.966	23.477	0.004	0.004	0.000	0.000	0.000	0.000
80	A	89	PHE	0	-0.152	-0.107	25.912	0.014	0.014	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.028	0.026	22.270	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.024	0.013	20.032	0.013	0.013	0.000	0.000	0.000	0.000
83	A	92	TRP	0	-0.019	-0.014	12.499	-0.067	-0.067	0.000	0.000	0.000	0.000
84	A	93	ALA	0	-0.008	-0.017	12.531	0.057	0.057	0.000	0.000	0.000	0.000
85	A	94	LEU	0	-0.004	-0.003	10.762	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.759	-0.872	8.343	-1.833	-1.833	0.000	0.000	0.000	0.000
87	A	96	VAL	0	0.001	-0.002	6.154	0.180	0.180	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.017	-0.013	6.407	-0.935	-0.935	0.000	0.000	0.000	0.000
89	A	98	SER	0	0.022	-0.007	6.266	0.619	0.619	0.000	0.000	0.000	0.000
90	A	99	PRO	0	0.022	0.016	8.312	0.270	0.270	0.000	0.000	0.000	0.000
91	A	100	ASN	0	0.095	0.071	8.922	0.410	0.410	0.000	0.000	0.000	0.000
92	A	101	LEU	0	0.015	0.027	7.974	0.237	0.237	0.000	0.000	0.000	0.000
93	A	102	ILE	0	-0.019	-0.004	10.570	0.278	0.278	0.000	0.000	0.000	0.000
94	A	103	SER	0	-0.041	-0.040	13.480	0.186	0.186	0.000	0.000	0.000	0.000
95	A	104	THR	0	0.008	-0.035	12.557	0.090	0.090	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.072	-0.035	13.115	0.111	0.111	0.000	0.000	0.000	0.000
97	A	106	MET	0	-0.081	-0.039	15.670	0.057	0.057	0.000	0.000	0.000	0.000
98	A	107	LEU	0	-0.033	-0.003	18.245	0.043	0.043	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.034	0.042	19.703	0.034	0.034	0.000	0.000	0.000	0.000
100	A	109	ARG	1	0.930	0.951	20.306	0.112	0.112	0.000	0.000	0.000	0.000
101	A	110	VAL	0	-0.078	-0.029	21.236	0.017	0.017	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.970	0.977	21.644	0.171	0.171	0.000	0.000	0.000	0.000
103	A	112	TYR	0	-0.035	-0.058	15.166	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	113	ASN	0	0.024	0.013	19.418	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.116	0.053	17.195	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	115	ASN	0	0.016	0.026	18.585	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	116	SER	0	-0.007	-0.001	20.075	0.005	0.005	0.000	0.000	0.000	0.000
108	A	117	LEU	0	0.072	0.052	12.636	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	118	SER	0	-0.092	-0.067	15.230	-0.079	-0.079	0.000	0.000	0.000	0.000
110	A	119	HIS	1	0.888	0.935	16.369	0.434	0.434	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.771	-0.844	15.580	-0.436	-0.436	0.000	0.000	0.000	0.000
112	A	121	THR	0	-0.031	-0.018	11.536	-0.076	-0.076	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.023	-0.001	13.811	0.003	0.003	0.000	0.000	0.000	0.000
114	A	123	ALA	0	0.018	0.006	16.668	0.038	0.038	0.000	0.000	0.000	0.000
115	A	124	GLY	0	0.049	0.023	12.945	0.058	0.058	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.036	-0.018	11.264	0.061	0.061	0.000	0.000	0.000	0.000
117	A	126	ILE	0	0.012	0.008	14.090	0.062	0.062	0.000	0.000	0.000	0.000
118	A	127	GLN	0	-0.051	-0.046	15.392	0.018	0.018	0.000	0.000	0.000	0.000
119	A	128	TYR	0	-0.053	-0.036	12.348	0.069	0.069	0.000	0.000	0.000	0.000
120	A	129	ALA	0	0.017	0.007	14.632	0.063	0.063	0.000	0.000	0.000	0.000
121	A	130	LEU	0	0.004	-0.001	17.725	0.034	0.034	0.000	0.000	0.000	0.000
122	A	131	ASP	-1	-0.849	-0.914	15.650	0.026	0.026	0.000	0.000	0.000	0.000
123	A	132	GLN	0	-0.127	-0.050	15.229	0.077	0.077	0.000	0.000	0.000	0.000
124	A	133	ASN	0	-0.053	-0.035	18.314	0.004	0.004	0.000	0.000	0.000	0.000
125	A	134	VAL	0	0.035	0.031	19.851	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	135	ASN	0	-0.041	-0.008	22.518	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.040	-0.037	21.934	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	137	THR	0	-0.025	-0.010	25.310	0.006	0.006	0.000	0.000	0.000	0.000
129	A	138	GLN	0	-0.007	-0.006	27.466	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.013	0.018	22.543	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	140	PHE	0	-0.002	0.007	24.946	0.009	0.009	0.000	0.000	0.000	0.000
132	A	141	VAL	0	-0.031	-0.031	21.865	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	142	ASP	-1	-0.782	-0.897	23.403	-0.333	-0.333	0.000	0.000	0.000	0.000
134	A	143	THR	0	-0.052	-0.042	23.519	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	144	VAL	0	0.002	0.008	24.371	0.006	0.006	0.000	0.000	0.000	0.000
136	A	145	GLY	0	0.008	0.001	27.050	0.004	0.004	0.000	0.000	0.000	0.000
137	A	146	MET	0	-0.029	-0.038	29.739	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	147	PRO	0	0.030	0.026	29.231	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.863	-0.933	29.355	-0.201	-0.201	0.000	0.000	0.000	0.000
140	A	149	THR	0	-0.015	-0.018	28.273	0.004	0.004	0.000	0.000	0.000	0.000
141	A	150	TYR	0	-0.025	-0.009	21.108	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	151	GLN	0	0.096	0.042	26.003	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	152	ALA	0	0.003	0.018	28.125	0.009	0.009	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.920	0.947	24.477	0.260	0.260	0.000	0.000	0.000	0.000
145	A	154	LEU	0	0.015	0.016	20.705	0.004	0.004	0.000	0.000	0.000	0.000
146	A	155	GLN	0	0.015	-0.014	24.466	0.005	0.005	0.000	0.000	0.000	0.000
147	A	156	GLN	0	-0.061	-0.031	27.375	0.017	0.017	0.000	0.000	0.000	0.000
148	A	157	HIS	0	-0.045	-0.017	19.305	0.011	0.011	0.000	0.000	0.000	0.000
149	A	158	PHE	0	-0.038	-0.013	18.823	0.008	0.008	0.000	0.000	0.000	0.000
150	A	159	PRO	0	0.015	0.001	24.840	0.002	0.002	0.000	0.000	0.000	0.000
151	A	160	GLY	0	-0.015	0.001	27.203	0.009	0.009	0.000	0.000	0.000	0.000
152	A	161	ILE	0	-0.031	-0.015	23.675	0.004	0.004	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.924	-0.925	28.268	-0.121	-0.121	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.011	-0.012	25.021	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	164	THR	0	-0.043	-0.023	27.572	0.007	0.007	0.000	0.000	0.000	0.000
156	A	165	VAL	0	0.015	0.012	25.881	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.865	0.918	28.106	0.217	0.217	0.000	0.000	0.000	0.000
158	A	167	ALA	0	-0.014	-0.014	28.316	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	168	LYN	0	0.069	0.044	28.862	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	169	ALA	0	0.048	0.026	26.693	0.013	0.013	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.793	-0.869	25.833	-0.302	-0.302	0.000	0.000	0.000	0.000
162	A	171	SER	0	-0.099	-0.042	27.217	0.009	0.009	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.052	-0.020	30.575	0.019	0.019	0.000	0.000	0.000	0.000
164	A	173	PHE	0	0.032	-0.002	28.452	0.016	0.016	0.000	0.000	0.000	0.000
165	A	174	PRO	0	0.026	0.031	28.101	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	175	VAL	0	0.033	0.027	23.671	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	176	VAL	0	-0.007	0.000	23.616	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	177	SER	0	0.014	0.016	23.515	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	178	ALA	0	0.019	0.001	23.178	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.034	-0.013	19.585	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.041	-0.060	19.093	-0.077	-0.077	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.032	-0.013	20.176	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	182	PHE	0	0.053	0.024	16.412	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	183	ALA	0	0.013	0.015	15.221	-0.113	-0.113	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.814	0.892	15.780	0.435	0.435	0.000	0.000	0.000	0.000
176	A	185	VAL	0	0.013	0.023	17.115	-0.049	-0.049	0.000	0.000	0.000	0.000
177	A	186	ALA	0	0.015	0.007	12.275	-0.051	-0.051	0.000	0.000	0.000	0.000
178	A	187	ARG	1	0.764	0.870	12.785	0.887	0.887	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.809	-0.916	14.304	-0.766	-0.766	0.000	0.000	0.000	0.000
180	A	189	LYS	1	0.821	0.889	13.374	0.612	0.612	0.000	0.000	0.000	0.000
181	A	190	ALA	0	-0.023	0.003	9.963	-0.086	-0.086	0.000	0.000	0.000	0.000
182	A	191	VAL	0	-0.019	-0.021	11.350	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.863	0.933	14.071	0.649	0.649	0.000	0.000	0.000	0.000
184	A	193	ASN	0	-0.002	-0.001	10.005	0.252	0.252	0.000	0.000	0.000	0.000
185	A	194	TRP	0	-0.053	-0.019	11.539	0.072	0.072	0.000	0.000	0.000	0.000
186	A	195	GLN	0	0.006	-0.015	12.729	0.109	0.109	0.000	0.000	0.000	0.000
187	A	196	PHE	0	-0.026	0.004	15.100	0.096	0.096	0.000	0.000	0.000	0.000
188	A	197	VAL	0	0.008	0.002	11.562	0.091	0.091	0.000	0.000	0.000	0.000
189	A	198	GLU	-1	-0.893	-0.956	14.930	-0.661	-0.661	0.000	0.000	0.000	0.000
190	A	199	ASN	0	0.010	0.017	17.036	0.076	0.076	0.000	0.000	0.000	0.000
191	A	200	LEU	0	-0.035	0.008	16.460	0.057	0.057	0.000	0.000	0.000	0.000
192	A	201	GLN	0	-0.087	-0.050	14.862	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	202	ASP	-1	-0.920	-0.956	19.041	-0.223	-0.223	0.000	0.000	0.000	0.000
194	A	203	LEU	0	-0.054	-0.016	17.293	0.021	0.021	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.832	-0.906	20.928	-0.406	-0.406	0.000	0.000	0.000	0.000
196	A	205	SER	0	0.034	-0.021	18.922	-0.049	-0.049	0.000	0.000	0.000	0.000
197	A	206	ASP	-1	-0.839	-0.901	20.516	-0.393	-0.393	0.000	0.000	0.000	0.000
198	A	207	TYR	0	-0.012	-0.020	17.919	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	208	GLY	0	0.021	0.010	22.595	0.033	0.033	0.000	0.000	0.000	0.000
200	A	209	SER	0	-0.049	-0.053	22.408	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	210	GLY	0	0.041	0.020	20.005	-0.052	-0.052	0.000	0.000	0.000	0.000
202	A	211	TYR	0	0.037	0.011	20.740	-0.045	-0.045	0.000	0.000	0.000	0.000
203	A	212	PRO	0	0.083	0.043	22.556	0.027	0.027	0.000	0.000	0.000	0.000
204	A	213	ASN	0	-0.023	-0.012	24.918	0.017	0.017	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.771	-0.876	25.949	-0.372	-0.372	0.000	0.000	0.000	0.000
206	A	215	PRO	0	-0.020	-0.016	27.620	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	216	LYS	1	0.867	0.929	26.656	0.365	0.365	0.000	0.000	0.000	0.000
208	A	217	THR	0	0.008	0.020	22.193	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	218	LYS	1	0.830	0.903	24.663	0.327	0.327	0.000	0.000	0.000	0.000
210	A	219	ALA	0	-0.044	-0.019	26.692	0.002	0.002	0.000	0.000	0.000	0.000
211	A	220	TRP	0	-0.025	-0.009	17.992	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	221	LEU	0	-0.002	-0.003	20.416	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	222	ARG	1	0.971	0.987	23.699	0.290	0.290	0.000	0.000	0.000	0.000
214	A	223	LYS	1	0.793	0.905	25.963	0.356	0.356	0.000	0.000	0.000	0.000
215	A	224	HIS	1	0.786	0.892	20.527	0.453	0.453	0.000	0.000	0.000	0.000
216	A	225	VAL	0	0.024	0.014	21.938	-0.046	-0.046	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.845	-0.911	21.809	-0.201	-0.201	0.000	0.000	0.000	0.000
218	A	227	PRO	0	0.025	0.004	23.678	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	228	VAL	0	0.012	0.021	23.203	0.006	0.006	0.000	0.000	0.000	0.000
220	A	229	PHE	0	-0.060	-0.042	19.102	0.003	0.003	0.000	0.000	0.000	0.000
221	A	230	GLY	0	0.015	0.012	19.770	-0.048	-0.048	0.000	0.000	0.000	0.000
222	A	231	PHE	0	-0.008	0.006	18.211	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	232	PRO	0	0.030	0.020	15.105	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	233	GLN	0	0.029	-0.018	9.380	0.060	0.060	0.000	0.000	0.000	0.000
225	A	234	PHE	0	-0.009	-0.010	11.968	-0.122	-0.122	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.031	0.013	13.167	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	236	ARG	1	0.721	0.868	14.249	1.040	1.040	0.000	0.000	0.000	0.000
228	A	237	PHE	0	0.098	0.024	15.766	0.087	0.087	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.006	0.010	17.741	0.056	0.056	0.000	0.000	0.000	0.000
230	A	239	TRP	0	-0.041	-0.016	17.997	0.013	0.013	0.000	0.000	0.000	0.000
231	A	240	SER	0	0.033	0.014	21.791	0.009	0.009	0.000	0.000	0.000	0.000
232	A	241	THR	0	-0.031	-0.026	24.230	0.015	0.015	0.000	0.000	0.000	0.000
233	A	242	ALA	0	0.021	0.017	20.987	0.018	0.018	0.000	0.000	0.000	0.000
234	A	243	GLN	0	0.013	-0.018	21.740	0.052	0.052	0.000	0.000	0.000	0.000
235	A	244	ALA	0	0.013	0.015	24.913	0.022	0.022	0.000	0.000	0.000	0.000
236	A	245	ILE	0	-0.024	-0.010	25.256	0.019	0.019	0.000	0.000	0.000	0.000
237	A	246	LEU	0	0.015	0.015	21.482	0.013	0.013	0.000	0.000	0.000	0.000
238	A	247	GLU	-1	-0.889	-0.952	26.031	-0.221	-0.221	0.000	0.000	0.000	0.000
239	A	248	LYS	1	0.735	0.867	29.421	0.258	0.258	0.000	0.000	0.000	0.000
240	A	249	GLU	-1	-0.898	-0.977	27.804	-0.271	-0.271	0.000	0.000	0.000	0.000
241	A	250	ALA	0	-0.046	0.005	25.443	0.000	0.000	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.947	-0.974	27.475	-0.133	-0.133	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.945	-0.965	27.814	-0.174	-0.174	0.000	0.000	0.000	0.000
244	A	253	VAL	0	-0.041	-0.024	24.725	0.015	0.015	0.000	0.000	0.000	0.000
245	A	254	ILE	0	-0.066	-0.025	27.922	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	255	TRP	0	0.012	0.007	20.738	0.014	0.014	0.000	0.000	0.000	0.000
247	A	256	GLU	-1	-0.892	-0.945	26.045	-0.074	-0.074	0.000	0.000	0.000	0.000
248	A	257	ASP	-1	-0.939	-0.970	26.890	-0.170	-0.170	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.051	-0.023	29.043	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	284	PRO	0	0.033	-0.006	48.198	0.000	0.000	0.000	0.000	0.000	0.000
251	A	285	HIS	0	0.041	0.013	48.069	0.002	0.002	0.000	0.000	0.000	0.000
252	A	286	ARG	1	0.882	0.929	42.670	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	287	TYR	0	-0.032	-0.002	42.497	0.001	0.001	0.000	0.000	0.000	0.000
254	A	288	PHE	0	0.038	0.009	42.425	0.002	0.002	0.000	0.000	0.000	0.000
255	A	289	GLN	0	0.056	0.033	41.624	0.002	0.002	0.000	0.000	0.000	0.000
256	A	290	GLU	-1	-0.865	-0.910	39.360	0.024	0.024	0.000	0.000	0.000	0.000
257	A	291	ARG	1	0.807	0.895	37.455	-0.037	-0.037	0.000	0.000	0.000	0.000
258	A	292	GLY	0	0.029	0.024	36.874	0.001	0.001	0.000	0.000	0.000	0.000
259	A	293	LEU	0	-0.044	-0.011	38.651	0.000	0.000	0.000	0.000	0.000	0.000
260	A	294	GLU	-1	-0.924	-0.969	41.158	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	295	ALA	0	-0.032	-0.012	43.862	0.003	0.003	0.000	0.000	0.000	0.000
262	A	296	ALA	0	0.033	0.009	44.287	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	297	SER	0	-0.027	-0.014	45.895	0.001	0.001	0.000	0.000	0.000	0.000
264	A	298	SER	0	-0.019	-0.013	43.124	0.001	0.001	0.000	0.000	0.000	0.000
265	A	299	LEU	0	0.022	0.026	42.839	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASN)