FMO DATABASE

FMODB ID: 82ZNY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2149051.990704
FMO2-HF: Nuclear repulsion	2069834.181771
FMO2-HF: Total energy	-79217.808932
FMO2-MP2: Total energy	-79453.299047

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.
-16.896	-16.86	10.584	-5.071	-5.548	0.027

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 : -0.007

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	0.026	-0.001	3.852	0.420	1.656	-0.003	-0.489	-0.745	0.002
4	A	17	ILE	0	0.004	0.016	5.671	0.061	0.061	0.000	0.000	0.000	0.000
5	A	18	PRO	0	0.008	0.009	7.967	0.090	0.090	0.000	0.000	0.000	0.000
6	A	19	VAL	0	-0.050	-0.039	10.297	0.100	0.100	0.000	0.000	0.000	0.000
7	A	20	GLY	0	0.022	0.010	13.063	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	21	ALA	0	-0.038	-0.008	16.583	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.813	0.909	17.481	-0.419	-0.419	0.000	0.000	0.000	0.000
10	A	23	ALA	0	0.013	0.019	21.113	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	24	GLU	-1	-0.773	-0.869	22.141	0.314	0.314	0.000	0.000	0.000	0.000
12	A	25	VAL	0	0.033	0.008	26.022	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	26	GLY	0	0.026	0.002	28.827	0.021	0.021	0.000	0.000	0.000	0.000
14	A	27	THR	0	0.017	0.021	30.248	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	28	THR	0	0.006	0.002	27.564	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	29	GLY	0	0.034	0.034	30.807	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	30	TYR	0	-0.019	-0.016	29.767	0.017	0.017	0.000	0.000	0.000	0.000
18	A	31	GLY	0	0.032	0.004	27.242	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	32	GLY	0	0.002	0.001	23.718	0.022	0.022	0.000	0.000	0.000	0.000
20	A	33	ALA	0	-0.010	0.006	18.841	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	34	LEU	0	0.003	0.008	16.611	0.043	0.043	0.000	0.000	0.000	0.000
22	A	35	LEU	0	0.017	0.000	14.002	0.006	0.006	0.000	0.000	0.000	0.000
23	A	36	TRP	0	-0.016	-0.013	9.137	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	37	GLN	0	-0.046	-0.028	7.425	-0.427	-0.427	0.000	0.000	0.000	0.000
25	A	38	ALA	0	-0.011	0.006	2.925	-0.752	-0.457	0.161	-0.125	-0.330	-0.001
26	A	39	ASN	0	-0.016	-0.026	1.806	-11.620	-13.106	10.427	-4.447	-4.493	0.026
27	A	40	PRO	0	0.003	-0.011	4.769	-1.789	-1.798	-0.001	-0.010	0.020	0.000
28	A	41	TYR	0	-0.004	0.007	6.071	-1.124	-1.124	0.000	0.000	0.000	0.000
29	A	42	VAL	0	-0.003	0.015	5.259	-0.782	-0.782	0.000	0.000	0.000	0.000
30	A	43	GLY	0	0.046	0.021	6.979	0.596	0.596	0.000	0.000	0.000	0.000
31	A	44	LEU	0	-0.051	-0.020	9.211	-0.252	-0.252	0.000	0.000	0.000	0.000
32	A	45	ALA	0	0.053	0.027	11.528	0.082	0.082	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.004	-0.001	15.292	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	47	GLY	0	0.000	-0.011	17.760	0.030	0.030	0.000	0.000	0.000	0.000
35	A	48	TYR	0	-0.018	0.018	21.369	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	49	ASN	0	-0.111	-0.077	24.722	0.027	0.027	0.000	0.000	0.000	0.000
37	A	50	GLY	0	0.055	0.018	27.578	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	51	GLY	0	-0.004	-0.004	31.236	0.013	0.013	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.909	-0.946	34.754	0.063	0.063	0.000	0.000	0.000	0.000
40	A	53	ILE	0	-0.075	-0.045	34.451	0.007	0.007	0.000	0.000	0.000	0.000
41	A	54	SER	0	0.043	0.009	38.857	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	55	TRP	0	-0.090	-0.057	33.567	0.013	0.013	0.000	0.000	0.000	0.000
43	A	56	SER	0	-0.057	-0.041	39.304	0.007	0.007	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.822	-0.868	42.706	0.080	0.080	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.816	-0.900	46.397	0.071	0.071	0.000	0.000	0.000	0.000
46	A	59	LEU	0	0.016	0.007	43.877	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	60	SER	0	-0.052	-0.023	47.972	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	61	ILE	0	0.017	0.000	45.371	0.004	0.004	0.000	0.000	0.000	0.000
49	A	62	ASN	0	-0.035	-0.026	49.951	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	63	GLY	0	0.014	0.009	52.875	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	64	THR	0	-0.009	-0.008	50.263	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	65	LYS	1	0.767	0.880	50.361	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	66	TYR	0	-0.011	-0.012	44.875	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	67	ASP	-1	-0.840	-0.919	45.892	0.070	0.070	0.000	0.000	0.000	0.000
55	A	68	MET	0	-0.054	-0.032	37.548	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	69	ASP	-1	-0.832	-0.905	41.133	0.077	0.077	0.000	0.000	0.000	0.000
57	A	70	MET	0	-0.080	-0.042	34.525	0.000	0.000	0.000	0.000	0.000	0.000
58	A	71	ASP	-1	-0.822	-0.885	37.263	0.053	0.053	0.000	0.000	0.000	0.000
59	A	72	ASN	0	-0.052	-0.025	31.955	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.831	0.901	30.853	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	74	LEU	0	-0.020	0.013	24.690	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	75	ALA	0	-0.006	-0.015	24.296	0.016	0.016	0.000	0.000	0.000	0.000
63	A	76	TYR	0	-0.043	-0.035	18.631	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	77	LEU	0	0.010	0.002	14.365	0.011	0.011	0.000	0.000	0.000	0.000
65	A	78	ASN	0	-0.023	-0.019	15.413	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	79	ALA	0	0.025	0.019	10.494	0.027	0.027	0.000	0.000	0.000	0.000
67	A	80	GLU	-1	-0.819	-0.896	11.497	0.842	0.842	0.000	0.000	0.000	0.000
68	A	81	ILE	0	-0.011	-0.012	9.401	0.327	0.327	0.000	0.000	0.000	0.000
69	A	82	ARG	1	0.839	0.910	10.824	-1.397	-1.397	0.000	0.000	0.000	0.000
70	A	83	PRO	0	-0.004	-0.012	11.437	0.305	0.305	0.000	0.000	0.000	0.000
71	A	84	TRP	0	0.027	0.011	13.131	0.037	0.037	0.000	0.000	0.000	0.000
72	A	85	GLY	0	0.038	0.019	10.720	-0.084	-0.084	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.040	-0.019	10.131	0.044	0.044	0.000	0.000	0.000	0.000
74	A	87	SER	0	-0.070	-0.034	11.959	-0.225	-0.225	0.000	0.000	0.000	0.000
75	A	88	THR	0	0.025	-0.003	15.752	0.017	0.017	0.000	0.000	0.000	0.000
76	A	89	ASN	0	0.024	0.025	18.372	-0.057	-0.057	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.071	0.023	18.728	0.069	0.069	0.000	0.000	0.000	0.000
78	A	91	TRP	0	0.019	-0.007	19.463	0.038	0.038	0.000	0.000	0.000	0.000
79	A	92	ALA	0	0.001	0.014	18.209	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	93	GLN	0	-0.014	-0.011	13.359	-0.101	-0.101	0.000	0.000	0.000	0.000
81	A	94	GLY	0	0.022	0.011	14.939	0.121	0.121	0.000	0.000	0.000	0.000
82	A	95	LEU	0	-0.045	-0.004	17.610	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	96	TYR	0	-0.080	-0.066	14.848	0.156	0.156	0.000	0.000	0.000	0.000
84	A	97	VAL	0	-0.002	0.001	15.398	-0.108	-0.108	0.000	0.000	0.000	0.000
85	A	98	ALA	0	0.006	0.007	14.960	0.088	0.088	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.010	-0.006	14.724	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	100	GLY	0	-0.009	-0.015	15.074	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.033	-0.003	17.183	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	102	ALA	0	-0.008	-0.012	20.374	0.021	0.021	0.000	0.000	0.000	0.000
90	A	103	TYR	0	0.002	0.043	23.128	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	104	VAL	0	-0.041	-0.045	26.205	0.022	0.022	0.000	0.000	0.000	0.000
92	A	105	ASP	-1	-0.808	-0.883	29.039	0.019	0.019	0.000	0.000	0.000	0.000
93	A	106	ASN	0	0.020	-0.011	30.601	0.005	0.005	0.000	0.000	0.000	0.000
94	A	107	GLN	0	-0.016	-0.008	33.796	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	108	TYR	0	0.026	0.009	32.706	0.007	0.007	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.750	-0.836	39.045	0.039	0.039	0.000	0.000	0.000	0.000
97	A	110	LEU	0	-0.027	-0.021	40.411	0.007	0.007	0.000	0.000	0.000	0.000
98	A	111	THR	0	-0.020	-0.024	44.276	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	112	LYS	1	0.911	0.972	46.261	-0.059	-0.059	0.000	0.000	0.000	0.000
100	A	113	ASN	0	0.034	0.030	49.287	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	114	VAL	0	-0.009	0.005	52.779	0.003	0.003	0.000	0.000	0.000	0.000
102	A	115	GLY	0	0.079	0.040	54.635	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.023	-0.041	57.620	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	117	ASN	0	-0.096	-0.055	60.596	0.001	0.001	0.000	0.000	0.000	0.000
105	A	118	ALA	0	0.015	0.048	55.622	0.001	0.001	0.000	0.000	0.000	0.000
106	A	119	SER	0	-0.071	-0.061	55.530	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	120	VAL	0	0.008	0.006	50.261	0.004	0.004	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.832	-0.894	49.719	0.050	0.050	0.000	0.000	0.000	0.000
109	A	122	ILE	0	-0.004	-0.010	47.901	0.003	0.003	0.000	0.000	0.000	0.000
110	A	123	ASP	-1	-0.752	-0.848	47.494	0.029	0.029	0.000	0.000	0.000	0.000
111	A	124	GLY	0	-0.003	0.006	48.491	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	125	ASN	0	-0.016	0.013	50.399	0.000	0.000	0.000	0.000	0.000	0.000
113	A	126	ARG	1	0.840	0.895	52.813	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	127	PHE	0	0.023	0.019	53.177	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	128	ASN	0	-0.031	-0.034	56.667	0.002	0.002	0.000	0.000	0.000	0.000
116	A	129	GLY	0	0.061	0.047	58.741	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	130	GLY	0	0.008	0.016	59.594	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	131	ALA	0	0.022	-0.006	62.999	0.002	0.002	0.000	0.000	0.000	0.000
119	A	132	ASN	0	-0.047	-0.026	63.164	0.000	0.000	0.000	0.000	0.000	0.000
120	A	133	GLY	0	0.005	0.030	59.068	0.001	0.001	0.000	0.000	0.000	0.000
121	A	134	VAL	0	-0.056	-0.039	55.477	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	135	SER	0	-0.010	-0.021	53.888	0.002	0.002	0.000	0.000	0.000	0.000
123	A	136	ILE	0	-0.040	-0.023	49.577	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	137	ALA	0	0.010	0.004	48.452	0.004	0.004	0.000	0.000	0.000	0.000
125	A	138	GLY	0	0.004	-0.011	45.749	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	139	ASN	0	-0.066	-0.026	42.564	0.001	0.001	0.000	0.000	0.000	0.000
127	A	140	LEU	0	-0.007	-0.018	38.214	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.806	0.880	35.560	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	142	TYR	0	-0.023	-0.025	32.689	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	143	ASP	-1	-0.780	-0.872	33.361	0.013	0.013	0.000	0.000	0.000	0.000
131	A	144	ASN	0	-0.051	-0.048	28.499	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	145	ASP	-1	-0.875	-0.937	28.026	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	146	ILE	0	-0.065	-0.033	21.527	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	147	ALA	0	0.046	0.041	24.828	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	148	PRO	0	-0.018	-0.013	21.868	0.011	0.011	0.000	0.000	0.000	0.000
136	A	149	TYR	0	-0.066	-0.059	19.267	0.010	0.010	0.000	0.000	0.000	0.000
137	A	150	ILE	0	-0.025	-0.010	19.103	0.001	0.001	0.000	0.000	0.000	0.000
138	A	151	GLY	0	0.060	0.024	19.951	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	152	PHE	0	-0.047	-0.017	19.675	0.036	0.036	0.000	0.000	0.000	0.000
140	A	153	GLY	0	0.054	0.034	19.860	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	154	PHE	0	-0.070	-0.029	19.902	0.056	0.056	0.000	0.000	0.000	0.000
142	A	155	ALA	0	0.056	0.020	17.658	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	156	PRO	0	0.009	0.017	17.522	0.125	0.125	0.000	0.000	0.000	0.000
144	A	157	LYS	1	0.833	0.922	14.184	-1.090	-1.090	0.000	0.000	0.000	0.000
145	A	158	PHE	0	0.003	0.009	17.965	0.007	0.007	0.000	0.000	0.000	0.000
146	A	159	SER	0	0.010	0.000	20.024	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.936	0.971	15.608	-0.766	-0.766	0.000	0.000	0.000	0.000
148	A	161	ASN	0	0.042	-0.001	17.540	0.095	0.095	0.000	0.000	0.000	0.000
149	A	162	TRP	0	0.017	0.024	20.153	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	163	GLY	0	0.007	0.004	20.227	0.068	0.068	0.000	0.000	0.000	0.000
151	A	164	VAL	0	0.005	0.004	21.497	-0.042	-0.042	0.000	0.000	0.000	0.000
152	A	165	PHE	0	-0.043	-0.021	20.723	0.069	0.069	0.000	0.000	0.000	0.000
153	A	166	GLY	0	0.048	0.033	22.726	-0.049	-0.049	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.827	-0.886	19.652	0.407	0.407	0.000	0.000	0.000	0.000
155	A	168	VAL	0	0.000	-0.004	23.223	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.039	0.012	23.748	0.025	0.025	0.000	0.000	0.000	0.000
157	A	170	ALA	0	-0.032	-0.006	24.526	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	171	TYR	0	0.051	0.026	22.906	0.002	0.002	0.000	0.000	0.000	0.000
159	A	172	TYR	0	-0.031	-0.011	25.554	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	173	SER	0	0.001	-0.022	27.464	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	174	GLY	0	0.014	0.024	29.846	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	175	ASN	0	-0.056	-0.044	32.668	0.003	0.003	0.000	0.000	0.000	0.000
163	A	176	PRO	0	-0.009	0.020	35.881	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	177	LYS	1	0.860	0.917	37.241	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	178	VAL	0	-0.004	-0.005	40.371	0.005	0.005	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.039	-0.014	42.759	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	180	LEU	0	-0.038	-0.016	44.724	0.005	0.005	0.000	0.000	0.000	0.000
168	A	181	ALA	0	0.011	0.012	48.383	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.008	-0.039	51.730	0.004	0.004	0.000	0.000	0.000	0.000
170	A	183	ASN	0	0.006	0.008	54.480	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	184	ASN	0	0.000	-0.018	57.580	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.761	-0.854	55.736	0.028	0.028	0.000	0.000	0.000	0.000
173	A	186	ALA	0	-0.023	-0.011	58.238	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	187	LEU	0	-0.027	-0.003	58.483	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	188	ILE	0	-0.003	-0.008	59.399	0.000	0.000	0.000	0.000	0.000	0.000
176	A	189	GLY	0	0.042	0.028	57.524	0.002	0.002	0.000	0.000	0.000	0.000
177	A	190	SER	0	-0.047	-0.038	56.637	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	191	ASP	-1	-0.850	-0.908	54.837	0.028	0.028	0.000	0.000	0.000	0.000
179	A	192	GLY	0	-0.011	0.000	58.208	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	193	ARG	1	0.697	0.811	51.124	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	194	THR	0	0.007	-0.005	58.274	0.001	0.001	0.000	0.000	0.000	0.000
182	A	195	LEU	0	0.031	0.030	53.321	0.000	0.000	0.000	0.000	0.000	0.000
183	A	196	GLY	0	0.059	0.024	54.189	0.001	0.001	0.000	0.000	0.000	0.000
184	A	197	LYS	1	0.754	0.870	53.623	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	198	THR	0	-0.006	-0.011	51.183	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	199	LEU	0	-0.003	0.005	49.609	0.001	0.001	0.000	0.000	0.000	0.000
187	A	200	ASP	-1	-0.721	-0.839	49.101	0.014	0.014	0.000	0.000	0.000	0.000
188	A	201	ASP	-1	-0.794	-0.879	49.176	0.017	0.017	0.000	0.000	0.000	0.000
189	A	202	GLN	0	-0.049	-0.027	44.099	0.002	0.002	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.836	-0.922	44.742	0.022	0.022	0.000	0.000	0.000	0.000
191	A	204	ARG	1	0.795	0.875	44.271	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	205	LYS	1	0.842	0.911	43.219	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	206	ILE	0	-0.007	0.002	39.455	0.000	0.000	0.000	0.000	0.000	0.000
194	A	207	ALA	0	0.028	0.014	39.470	0.000	0.000	0.000	0.000	0.000	0.000
195	A	208	ASN	0	-0.085	-0.049	40.221	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	209	ASP	-1	-0.825	-0.918	39.005	0.025	0.025	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.827	-0.916	34.129	0.004	0.004	0.000	0.000	0.000	0.000
198	A	211	LYS	1	0.796	0.898	33.936	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	212	TYR	0	0.000	-0.005	35.078	0.009	0.009	0.000	0.000	0.000	0.000
200	A	213	LYS	1	0.795	0.919	32.161	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	214	TRP	0	-0.027	-0.013	25.430	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	215	LEU	0	0.021	0.028	29.596	0.000	0.000	0.000	0.000	0.000	0.000
203	A	216	PRO	0	-0.018	-0.017	28.725	0.009	0.009	0.000	0.000	0.000	0.000
204	A	217	VAL	0	-0.006	-0.012	25.242	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	218	GLY	0	0.009	0.004	27.413	0.015	0.015	0.000	0.000	0.000	0.000
206	A	219	LYS	1	0.818	0.922	22.132	-0.260	-0.260	0.000	0.000	0.000	0.000
207	A	220	VAL	0	0.006	-0.002	25.773	0.028	0.028	0.000	0.000	0.000	0.000
208	A	221	GLY	0	0.045	0.019	24.912	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	222	VAL	0	-0.060	-0.020	23.987	0.029	0.029	0.000	0.000	0.000	0.000
210	A	223	ASN	0	0.012	0.000	18.567	-0.036	-0.036	0.000	0.000	0.000	0.000
211	A	224	PHE	0	0.003	-0.013	19.735	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	225	TYR	0	0.003	-0.009	15.108	0.036	0.036	0.000	0.000	0.000	0.000
213	A	226	TRP	0	-0.019	-0.003	16.820	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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