FMO DATABASE

FMODB ID: 14G6Z

Calculation Name: 4RLB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RLB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5DL42

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2144537.123515
FMO2-HF: Nuclear repulsion	2065320.915924
FMO2-HF: Total energy	-79216.207592
FMO2-MP2: Total energy	-79451.581295

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:ASN)

Summations of interaction energy for fragment #1(A:14: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.
-12.358	-10.604	7.518	-4.028	-5.242	0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / 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	16	LEU	0	0.014	-0.009	3.746	0.413	2.071	-0.022	-0.632	-1.003	0.004
4	A	17	ILE	0	-0.010	0.009	5.942	0.004	0.004	0.000	0.000	0.000	0.000
5	A	18	PRO	0	0.001	0.005	8.296	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	19	VAL	0	-0.044	-0.039	10.686	0.137	0.137	0.000	0.000	0.000	0.000
7	A	20	GLY	0	0.032	0.016	13.448	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	21	ALA	0	-0.028	-0.006	16.968	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.797	0.880	17.760	-0.181	-0.181	0.000	0.000	0.000	0.000
10	A	23	ALA	0	0.004	0.028	21.550	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	24	GLU	-1	-0.762	-0.834	22.611	0.155	0.155	0.000	0.000	0.000	0.000
12	A	25	VAL	0	0.042	0.010	26.375	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	26	GLY	0	0.028	-0.002	28.889	0.009	0.009	0.000	0.000	0.000	0.000
14	A	27	THR	0	0.009	0.011	30.254	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	28	THR	0	-0.001	0.006	27.715	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	29	GLY	0	0.051	0.028	30.884	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	30	TYR	0	-0.033	-0.027	29.547	0.009	0.009	0.000	0.000	0.000	0.000
18	A	31	GLY	0	0.019	0.002	27.332	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	32	GLY	0	-0.003	0.002	23.877	0.025	0.025	0.000	0.000	0.000	0.000
20	A	33	ALA	0	-0.022	-0.005	18.870	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	34	LEU	0	-0.005	0.004	16.871	0.058	0.058	0.000	0.000	0.000	0.000
22	A	35	LEU	0	0.018	0.007	14.251	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	36	TRP	0	-0.014	-0.017	9.327	0.046	0.046	0.000	0.000	0.000	0.000
24	A	37	GLN	0	-0.024	-0.019	8.055	-0.506	-0.506	0.000	0.000	0.000	0.000
25	A	38	ALA	0	-0.006	0.009	3.094	-0.505	-0.178	0.084	-0.150	-0.260	0.000
26	A	39	ASN	0	-0.015	-0.029	1.940	-6.787	-7.031	7.457	-3.243	-3.970	0.031
27	A	40	PRO	0	-0.016	-0.007	5.035	-1.727	-1.714	-0.001	-0.003	-0.009	0.000
28	A	41	TYR	0	0.010	0.010	5.972	-0.766	-0.766	0.000	0.000	0.000	0.000
29	A	42	VAL	0	0.010	0.025	5.470	-0.746	-0.746	0.000	0.000	0.000	0.000
30	A	43	GLY	0	0.052	0.024	7.332	0.818	0.818	0.000	0.000	0.000	0.000
31	A	44	LEU	0	-0.060	-0.028	9.422	-0.390	-0.390	0.000	0.000	0.000	0.000
32	A	45	ALA	0	0.064	0.042	11.611	0.169	0.169	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.004	-0.008	15.322	-0.104	-0.104	0.000	0.000	0.000	0.000
34	A	47	GLY	0	0.023	0.008	17.696	0.063	0.063	0.000	0.000	0.000	0.000
35	A	48	TYR	0	-0.024	0.011	21.321	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	49	ASN	0	-0.098	-0.059	25.007	0.009	0.009	0.000	0.000	0.000	0.000
37	A	50	GLY	0	0.060	0.016	27.621	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	51	GLY	0	-0.021	-0.013	31.232	0.014	0.014	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.898	-0.939	34.677	0.013	0.013	0.000	0.000	0.000	0.000
40	A	53	ILE	0	-0.087	-0.038	34.302	0.010	0.010	0.000	0.000	0.000	0.000
41	A	54	SER	0	0.117	0.078	38.711	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	55	TRP	0	-0.115	-0.072	34.105	0.008	0.008	0.000	0.000	0.000	0.000
43	A	56	SER	0	-0.079	-0.059	39.544	0.002	0.002	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.872	-0.921	42.919	0.031	0.031	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.856	-0.921	46.495	0.027	0.027	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.025	-0.003	43.858	0.002	0.002	0.000	0.000	0.000	0.000
47	A	60	SER	0	-0.078	-0.043	47.822	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	61	ILE	0	0.014	-0.008	45.572	0.002	0.002	0.000	0.000	0.000	0.000
49	A	62	ASN	0	-0.056	-0.033	50.062	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	63	GLY	0	0.018	0.006	53.005	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	64	THR	0	0.001	-0.002	49.925	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	65	LYS	1	0.926	0.986	50.251	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	66	TYR	0	-0.039	-0.021	45.003	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	67	ASP	-1	-0.849	-0.926	45.544	0.019	0.019	0.000	0.000	0.000	0.000
55	A	68	MET	0	-0.088	-0.063	37.717	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	69	ASP	-1	-0.799	-0.883	41.106	0.021	0.021	0.000	0.000	0.000	0.000
57	A	70	MET	0	-0.110	-0.070	34.858	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	71	ASP	-1	-0.839	-0.912	37.173	0.005	0.005	0.000	0.000	0.000	0.000
59	A	72	ASN	0	-0.073	-0.028	31.853	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.928	0.967	30.830	0.023	0.023	0.000	0.000	0.000	0.000
61	A	74	LEU	0	-0.014	0.017	24.743	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	75	ALA	0	0.001	-0.005	23.652	0.026	0.026	0.000	0.000	0.000	0.000
63	A	76	TYR	0	-0.082	-0.088	18.913	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	77	LEU	0	0.004	0.001	14.366	0.034	0.034	0.000	0.000	0.000	0.000
65	A	78	ASN	0	-0.026	-0.024	15.295	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	79	ALA	0	0.010	0.015	10.737	0.063	0.063	0.000	0.000	0.000	0.000
67	A	80	GLU	-1	-0.864	-0.934	11.432	0.348	0.348	0.000	0.000	0.000	0.000
68	A	81	ILE	0	-0.025	-0.020	9.865	0.074	0.074	0.000	0.000	0.000	0.000
69	A	82	ARG	1	0.881	0.934	11.274	-0.700	-0.700	0.000	0.000	0.000	0.000
70	A	83	PRO	0	-0.010	-0.005	11.725	0.069	0.069	0.000	0.000	0.000	0.000
71	A	84	TRP	0	0.024	0.008	12.921	0.000	0.000	0.000	0.000	0.000	0.000
72	A	85	GLY	0	0.028	0.013	11.389	0.044	0.044	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.022	-0.014	10.439	0.236	0.236	0.000	0.000	0.000	0.000
74	A	87	SER	0	-0.058	-0.016	12.325	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	88	THR	0	0.029	0.004	16.024	0.055	0.055	0.000	0.000	0.000	0.000
76	A	89	ASN	0	0.048	0.019	18.545	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.037	0.014	19.354	0.028	0.028	0.000	0.000	0.000	0.000
78	A	91	TRP	0	-0.010	-0.012	20.325	0.002	0.002	0.000	0.000	0.000	0.000
79	A	92	ALA	0	0.020	0.003	18.592	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	93	GLN	0	0.000	0.005	13.831	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	94	GLY	0	-0.005	-0.001	15.566	0.077	0.077	0.000	0.000	0.000	0.000
82	A	95	LEU	0	-0.031	0.006	18.094	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	96	TYR	0	-0.077	-0.084	15.009	0.073	0.073	0.000	0.000	0.000	0.000
84	A	97	VAL	0	0.007	0.020	15.529	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	98	ALA	0	0.021	0.012	15.023	0.002	0.002	0.000	0.000	0.000	0.000
86	A	99	ALA	0	-0.004	-0.014	15.038	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	100	GLY	0	-0.031	-0.025	15.159	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.016	0.001	17.323	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	102	ALA	0	-0.034	-0.022	20.359	0.019	0.019	0.000	0.000	0.000	0.000
90	A	103	TYR	0	0.041	0.061	23.189	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	104	VAL	0	-0.081	-0.068	26.081	0.021	0.021	0.000	0.000	0.000	0.000
92	A	105	ASP	-1	-0.808	-0.882	28.949	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	106	ASN	0	0.019	-0.002	30.439	0.012	0.012	0.000	0.000	0.000	0.000
94	A	107	GLN	0	0.006	0.011	33.998	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	108	TYR	0	0.004	-0.001	32.763	0.003	0.003	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.798	-0.883	39.269	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	110	LEU	0	-0.061	-0.040	40.671	0.004	0.004	0.000	0.000	0.000	0.000
98	A	111	THR	0	-0.001	-0.010	44.212	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	112	LYS	1	0.937	0.984	46.327	0.021	0.021	0.000	0.000	0.000	0.000
100	A	113	ASN	0	0.017	-0.001	49.363	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	114	VAL	0	-0.021	-0.018	52.716	0.002	0.002	0.000	0.000	0.000	0.000
102	A	115	GLY	0	0.054	0.029	54.522	0.000	0.000	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.004	-0.052	57.370	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	117	ASN	0	-0.110	-0.049	60.303	0.000	0.000	0.000	0.000	0.000	0.000
105	A	118	ALA	0	0.004	0.028	55.501	0.000	0.000	0.000	0.000	0.000	0.000
106	A	119	SER	0	-0.056	-0.036	55.432	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	120	VAL	0	0.035	0.018	50.184	0.001	0.001	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.851	-0.934	49.895	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	122	ILE	0	-0.037	-0.017	48.116	0.000	0.000	0.000	0.000	0.000	0.000
110	A	123	ASP	-1	-0.779	-0.875	47.723	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	124	GLY	0	-0.001	0.001	48.735	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	125	ASN	0	0.013	0.038	50.842	0.003	0.003	0.000	0.000	0.000	0.000
113	A	126	ARG	1	0.856	0.920	53.116	0.023	0.023	0.000	0.000	0.000	0.000
114	A	127	PHE	0	0.003	0.011	53.623	0.000	0.000	0.000	0.000	0.000	0.000
115	A	128	ASN	0	-0.028	-0.029	56.538	0.003	0.003	0.000	0.000	0.000	0.000
116	A	129	GLY	0	0.033	0.026	58.406	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	130	GLY	0	0.009	0.018	59.415	0.000	0.000	0.000	0.000	0.000	0.000
118	A	131	ALA	0	0.036	-0.003	62.795	0.002	0.002	0.000	0.000	0.000	0.000
119	A	132	ASN	0	-0.049	-0.015	62.933	0.001	0.001	0.000	0.000	0.000	0.000
120	A	133	GLY	0	0.041	0.044	58.922	0.001	0.001	0.000	0.000	0.000	0.000
121	A	134	VAL	0	-0.038	-0.024	55.536	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	135	SER	0	-0.061	-0.028	53.373	0.002	0.002	0.000	0.000	0.000	0.000
123	A	136	ILE	0	0.000	-0.009	49.285	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	137	ALA	0	0.014	0.008	48.377	0.003	0.003	0.000	0.000	0.000	0.000
125	A	138	GLY	0	0.004	-0.010	45.085	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	139	ASN	0	-0.039	0.004	42.836	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	140	LEU	0	-0.017	-0.022	38.190	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.825	0.907	35.604	0.063	0.063	0.000	0.000	0.000	0.000
129	A	142	TYR	0	-0.020	-0.025	32.716	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	143	ASP	-1	-0.853	-0.943	32.908	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	144	ASN	0	-0.075	-0.062	28.511	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	145	ASP	-1	-0.852	-0.914	27.711	-0.144	-0.144	0.000	0.000	0.000	0.000
133	A	146	ILE	0	-0.078	-0.043	21.462	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	147	ALA	0	0.028	0.023	25.172	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	148	PRO	0	-0.027	-0.015	21.871	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	149	TYR	0	-0.049	-0.058	19.431	0.031	0.031	0.000	0.000	0.000	0.000
137	A	150	ILE	0	-0.012	-0.004	19.031	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	151	GLY	0	0.050	0.024	19.865	0.033	0.033	0.000	0.000	0.000	0.000
139	A	152	PHE	0	-0.050	-0.023	19.711	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	153	GLY	0	0.054	0.029	19.826	0.007	0.007	0.000	0.000	0.000	0.000
141	A	154	PHE	0	-0.063	-0.028	20.298	0.016	0.016	0.000	0.000	0.000	0.000
142	A	155	ALA	0	0.053	0.011	17.802	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	156	PRO	0	-0.024	0.008	17.888	0.094	0.094	0.000	0.000	0.000	0.000
144	A	157	LYS	1	0.915	0.964	13.937	-1.091	-1.091	0.000	0.000	0.000	0.000
145	A	158	PHE	0	0.023	0.006	18.275	0.001	0.001	0.000	0.000	0.000	0.000
146	A	159	SER	0	0.004	0.010	19.848	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.922	0.953	15.337	-1.198	-1.198	0.000	0.000	0.000	0.000
148	A	161	ASN	0	0.014	0.004	18.084	0.082	0.082	0.000	0.000	0.000	0.000
149	A	162	TRP	0	0.025	0.014	20.629	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	163	GLY	0	-0.006	-0.005	20.829	0.049	0.049	0.000	0.000	0.000	0.000
151	A	164	VAL	0	0.025	0.029	21.758	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	165	PHE	0	-0.041	-0.023	20.833	0.045	0.045	0.000	0.000	0.000	0.000
153	A	166	GLY	0	0.034	0.021	22.749	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.826	-0.853	19.769	0.072	0.072	0.000	0.000	0.000	0.000
155	A	168	VAL	0	0.001	0.004	23.549	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.047	0.013	23.794	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	170	ALA	0	-0.043	-0.019	24.406	0.014	0.014	0.000	0.000	0.000	0.000
158	A	171	TYR	0	0.039	0.016	22.722	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	172	TYR	0	-0.018	0.005	25.712	0.016	0.016	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.022	-0.034	27.630	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	174	GLY	0	0.018	0.022	29.824	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	175	ASN	0	-0.070	-0.041	32.762	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	176	PRO	0	-0.002	0.020	36.261	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	177	LYS	1	0.948	0.971	37.361	0.075	0.075	0.000	0.000	0.000	0.000
165	A	178	VAL	0	-0.015	-0.018	40.577	0.004	0.004	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.024	0.001	42.915	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	180	LEU	0	-0.049	-0.026	45.045	0.004	0.004	0.000	0.000	0.000	0.000
168	A	181	ALA	0	0.025	0.021	48.395	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.031	-0.048	51.616	0.003	0.003	0.000	0.000	0.000	0.000
170	A	183	ASN	0	0.028	0.020	54.402	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	184	ASN	0	-0.027	-0.039	57.475	0.000	0.000	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.763	-0.842	56.296	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	186	ALA	0	-0.003	-0.011	58.607	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	187	LEU	0	-0.026	-0.002	58.530	0.000	0.000	0.000	0.000	0.000	0.000
175	A	188	ILE	0	-0.023	-0.017	59.746	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	189	GLY	0	0.030	0.027	57.707	0.002	0.002	0.000	0.000	0.000	0.000
177	A	190	SER	0	-0.039	-0.018	56.753	0.000	0.000	0.000	0.000	0.000	0.000
178	A	191	ASP	-1	-0.855	-0.937	55.094	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	192	GLY	0	-0.003	-0.008	58.502	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	193	ARG	1	0.701	0.844	51.494	0.046	0.046	0.000	0.000	0.000	0.000
181	A	194	THR	0	0.050	0.022	58.496	0.001	0.001	0.000	0.000	0.000	0.000
182	A	195	LEU	0	0.031	0.041	53.397	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.045	0.011	54.387	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	197	LYS	1	0.881	0.951	54.279	0.047	0.047	0.000	0.000	0.000	0.000
185	A	198	THR	0	-0.034	-0.049	51.460	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	199	LEU	0	0.002	0.004	49.582	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	200	ASP	-1	-0.864	-0.924	49.390	-0.054	-0.054	0.000	0.000	0.000	0.000
188	A	201	ASP	-1	-0.879	-0.948	49.373	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	202	GLN	0	-0.035	-0.025	43.554	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.852	-0.928	44.940	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	204	ARG	1	0.934	0.976	44.545	0.062	0.062	0.000	0.000	0.000	0.000
192	A	205	LYS	1	0.880	0.936	43.029	0.061	0.061	0.000	0.000	0.000	0.000
193	A	206	ILE	0	-0.018	-0.002	39.563	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	207	ALA	0	0.047	0.028	39.540	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	208	ASN	0	-0.095	-0.062	40.036	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	209	ASP	-1	-0.916	-0.955	39.100	-0.104	-0.104	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.858	-0.949	34.625	-0.156	-0.156	0.000	0.000	0.000	0.000
198	A	211	LYS	1	0.874	0.938	34.227	0.084	0.084	0.000	0.000	0.000	0.000
199	A	212	TYR	0	-0.001	-0.022	34.291	0.002	0.002	0.000	0.000	0.000	0.000
200	A	213	LYS	1	0.864	0.970	32.153	0.150	0.150	0.000	0.000	0.000	0.000
201	A	214	TRP	0	-0.035	-0.002	25.461	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	215	LEU	0	0.018	0.019	29.567	0.011	0.011	0.000	0.000	0.000	0.000
203	A	216	PRO	0	-0.028	-0.011	28.750	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	217	VAL	0	-0.003	-0.012	25.570	0.008	0.008	0.000	0.000	0.000	0.000
205	A	218	GLY	0	0.023	0.013	27.349	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	219	LYS	1	0.896	0.961	22.008	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	220	VAL	0	0.014	0.010	25.868	0.009	0.009	0.000	0.000	0.000	0.000
208	A	221	GLY	0	0.042	0.012	25.225	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	222	VAL	0	-0.060	-0.025	24.089	0.021	0.021	0.000	0.000	0.000	0.000
210	A	223	ASN	0	-0.012	-0.012	18.789	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	224	PHE	0	0.003	-0.008	20.269	0.005	0.005	0.000	0.000	0.000	0.000
212	A	225	TYR	0	-0.046	-0.027	15.513	0.026	0.026	0.000	0.000	0.000	0.000
213	A	226	TRP	0	0.013	0.008	17.258	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ASN)