FMO DATABASE

FMODB ID: LNL69

Calculation Name: 3RGC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RGC

Chain ID: A

ChEMBL ID:

UniProt ID: Q0P8W8

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	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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2971873.776831
FMO2-HF: Nuclear repulsion	2872041.464419
FMO2-HF: Total energy	-99832.312412
FMO2-MP2: Total energy	-100126.491459

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:21:ASN)

Summations of interaction energy for fragment #1(A:21: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.
-10.608	-3.617	6.571	-5.46	-8.101	-0.013

Interaction energy analysis for fragmet #1(A:21:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.002

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	23	ILE	0	-0.014	-0.010	3.897	-3.701	-1.565	-0.008	-1.191	-0.937	0.005
4	A	24	ALA	0	-0.006	-0.004	6.656	0.544	0.544	0.000	0.000	0.000	0.000
5	A	25	VAL	0	-0.020	-0.011	8.398	0.190	0.190	0.000	0.000	0.000	0.000
6	A	26	VAL	0	-0.002	0.011	10.324	-0.146	-0.146	0.000	0.000	0.000	0.000
7	A	27	VAL	0	0.014	0.003	12.946	0.058	0.058	0.000	0.000	0.000	0.000
8	A	28	ASP	-1	-0.784	-0.882	15.809	-0.210	-0.210	0.000	0.000	0.000	0.000
9	A	29	LYS	1	0.945	0.965	15.775	0.148	0.148	0.000	0.000	0.000	0.000
10	A	30	GLU	-1	-0.815	-0.887	13.443	-0.359	-0.359	0.000	0.000	0.000	0.000
11	A	31	PRO	0	-0.023	-0.009	8.309	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	32	ILE	0	0.003	-0.001	7.823	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	33	THR	0	-0.035	-0.046	2.824	-2.237	-0.693	0.153	-0.685	-1.012	-0.003
14	A	34	THR	0	0.032	-0.006	2.518	-4.399	-2.328	2.367	-1.624	-2.814	-0.009
15	A	35	TYR	0	0.029	0.009	2.268	-0.233	0.661	4.033	-1.918	-3.009	-0.006
16	A	36	ASP	-1	-0.782	-0.856	3.675	-1.377	-1.149	0.027	-0.031	-0.224	0.000
17	A	37	ILE	0	0.016	0.010	6.314	0.443	0.443	0.000	0.000	0.000	0.000
18	A	38	ASP	-1	-0.816	-0.901	4.391	-4.363	-4.245	-0.001	-0.011	-0.105	0.000
19	A	39	GLN	0	0.010	0.015	7.479	0.583	0.583	0.000	0.000	0.000	0.000
20	A	40	THR	0	-0.018	-0.021	9.389	0.249	0.249	0.000	0.000	0.000	0.000
21	A	41	MET	0	-0.052	-0.010	9.189	0.186	0.186	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.876	0.941	11.689	0.614	0.614	0.000	0.000	0.000	0.000
23	A	43	ALA	0	-0.042	-0.023	13.351	0.112	0.112	0.000	0.000	0.000	0.000
24	A	44	LEU	0	0.001	0.002	15.439	0.064	0.064	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.925	0.977	16.572	0.437	0.437	0.000	0.000	0.000	0.000
26	A	46	ILE	0	-0.028	-0.006	15.614	0.048	0.048	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.743	-0.870	15.239	-0.651	-0.651	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.920	0.927	7.259	1.973	1.973	0.000	0.000	0.000	0.000
29	A	49	ASN	0	-0.041	-0.030	13.057	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	50	LYS	1	0.947	0.973	15.842	0.444	0.444	0.000	0.000	0.000	0.000
31	A	51	ALA	0	-0.027	-0.015	12.361	0.042	0.042	0.000	0.000	0.000	0.000
32	A	52	LEU	0	0.033	0.007	11.192	0.006	0.006	0.000	0.000	0.000	0.000
33	A	53	GLY	0	0.010	0.004	13.215	0.041	0.041	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.039	-0.019	15.175	0.051	0.051	0.000	0.000	0.000	0.000
35	A	55	LEU	0	0.017	0.019	9.322	0.022	0.022	0.000	0.000	0.000	0.000
36	A	56	ILE	0	0.031	0.005	13.228	0.038	0.038	0.000	0.000	0.000	0.000
37	A	57	ASN	0	0.007	0.005	15.421	0.059	0.059	0.000	0.000	0.000	0.000
38	A	58	GLU	-1	-0.878	-0.928	12.891	-0.515	-0.515	0.000	0.000	0.000	0.000
39	A	59	LYS	1	0.866	0.922	10.303	0.737	0.737	0.000	0.000	0.000	0.000
40	A	60	MET	0	-0.029	0.013	15.935	0.051	0.051	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.753	-0.845	19.396	-0.219	-0.219	0.000	0.000	0.000	0.000
42	A	62	ILE	0	0.008	0.004	15.165	0.030	0.030	0.000	0.000	0.000	0.000
43	A	63	SER	0	-0.053	-0.058	19.135	0.035	0.035	0.000	0.000	0.000	0.000
44	A	64	GLN	0	0.022	0.018	20.762	0.037	0.037	0.000	0.000	0.000	0.000
45	A	65	MET	0	-0.062	-0.032	21.686	0.017	0.017	0.000	0.000	0.000	0.000
46	A	66	LYS	1	0.806	0.913	18.223	0.252	0.252	0.000	0.000	0.000	0.000
47	A	67	GLN	0	-0.027	-0.015	22.948	0.029	0.029	0.000	0.000	0.000	0.000
48	A	68	LEU	0	-0.060	-0.018	26.615	0.014	0.014	0.000	0.000	0.000	0.000
49	A	69	GLY	0	0.033	0.032	27.706	0.009	0.009	0.000	0.000	0.000	0.000
50	A	70	ILE	0	-0.091	-0.029	25.516	0.008	0.008	0.000	0.000	0.000	0.000
51	A	71	VAL	0	0.043	0.017	25.374	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	72	VAL	0	-0.002	0.029	25.821	0.005	0.005	0.000	0.000	0.000	0.000
53	A	73	ASN	0	0.010	0.005	26.547	0.004	0.004	0.000	0.000	0.000	0.000
54	A	74	ASP	-1	-0.739	-0.885	25.967	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	75	LEU	0	0.038	0.035	28.804	0.002	0.002	0.000	0.000	0.000	0.000
56	A	76	GLU	-1	-0.797	-0.891	31.089	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	77	LEU	0	-0.018	-0.001	25.626	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.785	-0.883	29.799	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	79	ASP	-1	-0.829	-0.878	31.822	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	80	ALA	0	0.002	0.002	31.411	0.000	0.000	0.000	0.000	0.000	0.000
61	A	81	ILE	0	0.002	0.004	27.811	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	82	ASN	0	-0.042	-0.040	32.328	0.004	0.004	0.000	0.000	0.000	0.000
63	A	83	LYS	1	0.809	0.883	35.868	0.049	0.049	0.000	0.000	0.000	0.000
64	A	84	MET	0	-0.020	0.012	31.822	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	85	LEU	0	-0.028	-0.015	33.473	0.001	0.001	0.000	0.000	0.000	0.000
66	A	86	ALA	0	0.029	0.021	36.636	0.002	0.002	0.000	0.000	0.000	0.000
67	A	87	GLN	0	0.043	0.026	36.768	0.001	0.001	0.000	0.000	0.000	0.000
68	A	88	ASN	0	-0.044	-0.029	35.607	0.000	0.000	0.000	0.000	0.000	0.000
69	A	89	LYS	1	0.740	0.865	38.897	0.045	0.045	0.000	0.000	0.000	0.000
70	A	90	THR	0	0.021	0.019	36.379	0.004	0.004	0.000	0.000	0.000	0.000
71	A	91	THR	0	0.037	0.009	37.869	0.000	0.000	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.064	0.042	31.107	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	93	ASN	0	-0.004	-0.013	33.305	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	94	ALA	0	0.035	0.020	34.481	0.001	0.001	0.000	0.000	0.000	0.000
75	A	95	PHE	0	0.037	0.013	29.196	0.000	0.000	0.000	0.000	0.000	0.000
76	A	96	LYS	1	0.890	0.943	28.312	0.014	0.014	0.000	0.000	0.000	0.000
77	A	97	ALA	0	-0.021	-0.005	29.994	0.002	0.002	0.000	0.000	0.000	0.000
78	A	98	ASN	0	-0.054	-0.029	31.937	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	99	LEU	0	0.026	0.021	26.439	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	100	LYS	1	0.942	0.992	27.299	0.005	0.005	0.000	0.000	0.000	0.000
81	A	101	SER	0	-0.010	-0.008	26.671	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.931	0.942	22.070	0.126	0.126	0.000	0.000	0.000	0.000
83	A	103	ASN	0	-0.026	-0.005	21.125	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	104	GLN	0	0.043	0.019	21.364	0.002	0.002	0.000	0.000	0.000	0.000
85	A	105	SER	0	0.028	0.031	21.262	0.002	0.002	0.000	0.000	0.000	0.000
86	A	106	TYR	0	0.101	0.027	23.336	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	107	GLU	-1	-0.831	-0.922	21.454	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	108	GLN	0	-0.016	0.006	16.849	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	109	PHE	0	0.027	0.018	20.635	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	110	ARG	1	0.783	0.866	23.965	0.037	0.037	0.000	0.000	0.000	0.000
91	A	111	THR	0	-0.014	-0.037	18.804	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	112	ASN	0	-0.030	-0.013	18.669	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	113	PHE	0	0.046	0.023	21.194	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	114	LYS	1	0.817	0.913	22.551	0.092	0.092	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.898	0.937	17.736	0.188	0.188	0.000	0.000	0.000	0.000
96	A	116	ASP	-1	-0.888	-0.941	21.752	-0.177	-0.177	0.000	0.000	0.000	0.000
97	A	117	LEU	0	-0.032	-0.012	24.279	0.002	0.002	0.000	0.000	0.000	0.000
98	A	118	GLU	-1	-0.810	-0.925	22.105	-0.144	-0.144	0.000	0.000	0.000	0.000
99	A	119	LYS	1	0.838	0.903	20.734	0.245	0.245	0.000	0.000	0.000	0.000
100	A	120	ARG	1	0.794	0.868	24.544	0.124	0.124	0.000	0.000	0.000	0.000
101	A	121	LYS	1	0.844	0.877	28.232	0.095	0.095	0.000	0.000	0.000	0.000
102	A	122	LEU	0	-0.023	0.000	23.293	0.006	0.006	0.000	0.000	0.000	0.000
103	A	123	TYR	0	-0.058	-0.058	23.108	0.007	0.007	0.000	0.000	0.000	0.000
104	A	124	GLU	-1	-0.817	-0.875	28.908	-0.104	-0.104	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.860	0.931	30.437	0.104	0.104	0.000	0.000	0.000	0.000
106	A	126	ILE	0	0.020	0.020	26.776	0.005	0.005	0.000	0.000	0.000	0.000
107	A	127	ALA	0	0.016	0.000	31.207	0.004	0.004	0.000	0.000	0.000	0.000
108	A	128	SER	0	-0.106	-0.062	33.915	0.007	0.007	0.000	0.000	0.000	0.000
109	A	129	MET	0	-0.036	-0.009	30.766	0.006	0.006	0.000	0.000	0.000	0.000
110	A	130	ALA	0	0.011	0.026	35.976	0.004	0.004	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.852	0.916	37.481	0.087	0.087	0.000	0.000	0.000	0.000
112	A	132	THR	0	-0.018	-0.005	39.187	0.000	0.000	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.721	-0.816	41.889	-0.063	-0.063	0.000	0.000	0.000	0.000
114	A	134	PHE	0	-0.004	-0.016	42.599	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	135	SER	0	-0.038	-0.029	46.994	0.003	0.003	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.736	-0.852	49.917	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	137	ASP	-1	-0.896	-0.941	52.507	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	138	GLY	0	0.031	0.026	48.636	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	139	ALA	0	0.019	0.011	47.806	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	140	LYS	1	0.825	0.905	48.843	0.051	0.051	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.827	0.893	49.705	0.058	0.058	0.000	0.000	0.000	0.000
122	A	142	PHE	0	0.000	0.009	42.210	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	143	PHE	0	0.001	-0.014	47.198	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.844	-0.917	49.414	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	145	GLN	0	-0.044	-0.012	46.531	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	146	ASN	0	-0.019	-0.009	43.868	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.831	0.906	46.910	0.058	0.058	0.000	0.000	0.000	0.000
128	A	148	ASP	-1	-0.854	-0.908	45.473	-0.084	-0.084	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.767	0.868	42.015	0.091	0.091	0.000	0.000	0.000	0.000
130	A	150	PHE	0	0.002	0.003	45.007	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	151	THR	0	-0.013	-0.005	48.438	0.002	0.002	0.000	0.000	0.000	0.000
132	A	152	PHE	0	0.007	-0.006	51.323	0.001	0.001	0.000	0.000	0.000	0.000
133	A	153	TYR	0	0.038	0.023	50.802	0.000	0.000	0.000	0.000	0.000	0.000
134	A	154	THR	0	-0.014	-0.007	56.207	0.000	0.000	0.000	0.000	0.000	0.000
135	A	155	GLN	0	-0.055	-0.034	58.643	0.002	0.002	0.000	0.000	0.000	0.000
136	A	156	ILE	0	0.037	0.020	53.191	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	157	ASN	0	-0.075	-0.027	56.126	0.001	0.001	0.000	0.000	0.000	0.000
138	A	158	ALA	0	0.075	0.038	52.716	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	159	ASN	0	-0.029	-0.004	51.850	0.004	0.004	0.000	0.000	0.000	0.000
140	A	160	ILE	0	0.042	0.007	52.014	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	161	TYR	0	-0.015	-0.009	48.777	0.003	0.003	0.000	0.000	0.000	0.000
142	A	162	LEU	0	0.042	0.008	51.936	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	163	SER	0	0.002	-0.011	49.468	0.002	0.002	0.000	0.000	0.000	0.000
144	A	164	ASN	0	-0.004	0.008	51.691	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	165	ASN	0	0.018	0.012	46.810	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	166	PRO	0	0.083	0.024	45.497	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	167	GLN	0	0.033	0.016	42.162	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	168	THR	0	-0.046	-0.016	43.371	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	169	LEU	0	-0.036	0.007	45.109	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	170	GLU	-1	-0.726	-0.846	38.587	-0.072	-0.072	0.000	0.000	0.000	0.000
151	A	171	ASN	0	0.013	0.016	40.000	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	172	ILE	0	-0.039	0.001	41.457	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	173	LYS	1	0.890	0.949	38.894	0.070	0.070	0.000	0.000	0.000	0.000
154	A	174	ASN	0	-0.089	-0.060	36.930	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	175	THR	0	-0.011	-0.018	37.837	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	176	LYS	1	0.852	0.929	37.600	0.078	0.078	0.000	0.000	0.000	0.000
157	A	177	LYS	1	0.844	0.924	42.465	0.042	0.042	0.000	0.000	0.000	0.000
158	A	178	THR	0	0.031	0.019	44.405	0.001	0.001	0.000	0.000	0.000	0.000
159	A	179	ILE	0	-0.013	0.006	46.238	0.002	0.002	0.000	0.000	0.000	0.000
160	A	180	LEU	0	0.041	0.008	49.140	0.000	0.000	0.000	0.000	0.000	0.000
161	A	181	LYS	1	0.949	0.956	51.824	0.034	0.034	0.000	0.000	0.000	0.000
162	A	182	PRO	0	0.003	0.030	52.206	0.001	0.001	0.000	0.000	0.000	0.000
163	A	183	GLN	0	-0.009	-0.003	54.291	0.001	0.001	0.000	0.000	0.000	0.000
164	A	184	ASN	0	-0.029	-0.029	56.129	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	185	ALA	0	0.035	0.019	57.381	0.002	0.002	0.000	0.000	0.000	0.000
166	A	186	SER	0	0.034	0.016	57.937	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	187	LEU	0	0.014	0.022	55.407	0.002	0.002	0.000	0.000	0.000	0.000
168	A	188	ASN	0	0.067	0.023	59.405	0.000	0.000	0.000	0.000	0.000	0.000
169	A	189	THR	0	0.031	0.003	61.152	0.000	0.000	0.000	0.000	0.000	0.000
170	A	190	SER	0	-0.071	-0.024	62.600	0.001	0.001	0.000	0.000	0.000	0.000
171	A	191	ASN	0	-0.069	-0.038	62.444	0.002	0.002	0.000	0.000	0.000	0.000
172	A	192	ALA	0	-0.006	-0.003	58.132	0.000	0.000	0.000	0.000	0.000	0.000
173	A	193	ASP	-1	-0.820	-0.901	57.391	-0.044	-0.044	0.000	0.000	0.000	0.000
174	A	194	PRO	0	0.027	0.006	57.387	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	195	ARG	1	0.808	0.898	53.542	0.047	0.047	0.000	0.000	0.000	0.000
176	A	196	LEU	0	0.006	0.013	52.404	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	197	LEU	0	0.006	-0.001	52.905	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	198	GLY	0	0.030	0.026	52.847	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	199	LEU	0	-0.001	0.005	47.441	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	200	LEU	0	-0.031	-0.026	48.536	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	201	SER	0	-0.027	-0.024	49.523	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	202	GLN	0	-0.033	-0.026	45.840	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	203	ILE	0	-0.055	-0.011	44.598	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	204	PRO	0	-0.005	-0.001	42.451	0.002	0.002	0.000	0.000	0.000	0.000
185	A	205	VAL	0	0.035	0.008	45.782	0.001	0.001	0.000	0.000	0.000	0.000
186	A	206	GLY	0	-0.017	-0.007	46.293	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	207	SER	0	-0.057	-0.024	42.880	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	208	PHE	0	-0.012	-0.027	43.122	0.004	0.004	0.000	0.000	0.000	0.000
189	A	209	SER	0	-0.006	-0.001	43.865	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	210	PRO	0	0.032	0.002	42.819	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	211	VAL	0	0.004	0.026	43.363	0.003	0.003	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.009	0.008	45.682	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	213	ASN	0	-0.044	-0.046	48.840	0.004	0.004	0.000	0.000	0.000	0.000
194	A	214	GLY	0	0.003	0.020	51.749	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	215	LYS	1	0.981	0.990	54.293	0.041	0.041	0.000	0.000	0.000	0.000
196	A	216	ASN	0	0.013	-0.008	49.478	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	217	GLY	0	0.072	0.012	50.221	0.002	0.002	0.000	0.000	0.000	0.000
198	A	218	TYR	0	-0.063	-0.017	50.705	0.001	0.001	0.000	0.000	0.000	0.000
199	A	219	GLU	-1	-0.843	-0.940	44.953	-0.059	-0.059	0.000	0.000	0.000	0.000
200	A	220	LEU	0	-0.004	0.002	48.479	0.003	0.003	0.000	0.000	0.000	0.000
201	A	221	TYR	0	-0.016	-0.005	46.988	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	222	GLU	-1	-0.813	-0.911	48.377	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	223	VAL	0	-0.057	-0.023	49.677	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	224	LYS	1	0.761	0.856	52.378	0.049	0.049	0.000	0.000	0.000	0.000
205	A	225	SER	0	0.109	0.063	51.837	0.001	0.001	0.000	0.000	0.000	0.000
206	A	226	LYS	1	0.874	0.949	52.518	0.061	0.061	0.000	0.000	0.000	0.000
207	A	227	ASP	-1	-0.835	-0.925	56.151	-0.047	-0.047	0.000	0.000	0.000	0.000
208	A	228	GLY	0	0.072	0.040	57.799	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	229	THR	0	-0.013	-0.004	55.068	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	230	GLN	0	-0.001	-0.006	56.256	0.001	0.001	0.000	0.000	0.000	0.000
211	A	231	THR	0	0.023	0.015	54.718	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	232	PRO	0	-0.010	0.021	51.872	0.002	0.002	0.000	0.000	0.000	0.000
213	A	233	GLU	-1	-0.752	-0.882	55.145	-0.054	-0.054	0.000	0.000	0.000	0.000
214	A	234	TYR	0	-0.009	-0.032	51.044	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	235	GLU	-1	-0.792	-0.906	54.217	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	236	GLN	0	-0.053	-0.011	55.933	0.001	0.001	0.000	0.000	0.000	0.000
217	A	237	VAL	0	0.013	-0.004	50.599	0.000	0.000	0.000	0.000	0.000	0.000
218	A	238	LYS	1	0.792	0.889	50.212	0.049	0.049	0.000	0.000	0.000	0.000
219	A	239	ASN	0	0.000	0.009	48.832	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	240	GLU	-1	-0.827	-0.927	45.911	-0.069	-0.069	0.000	0.000	0.000	0.000
221	A	241	VAL	0	-0.034	0.003	45.049	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	242	LEU	0	0.021	0.016	45.461	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	243	ASN	0	-0.038	-0.021	42.625	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	244	ALA	0	-0.003	0.011	40.943	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	245	TYR	0	-0.018	-0.027	40.634	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	246	VAL	0	-0.002	-0.011	40.081	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	247	SER	0	-0.053	-0.043	37.083	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.935	-0.967	36.345	-0.109	-0.109	0.000	0.000	0.000	0.000
229	A	249	GLN	0	0.000	-0.002	36.779	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	250	ARG	1	0.894	0.954	34.770	0.087	0.087	0.000	0.000	0.000	0.000
231	A	251	GLN	0	0.014	0.001	29.705	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	252	ASN	0	0.007	0.014	32.021	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	253	PHE	0	-0.007	-0.007	32.883	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	254	ILE	0	-0.006	-0.008	28.120	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	255	GLN	0	-0.041	-0.030	26.111	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	256	ASP	-1	-0.782	-0.875	28.431	-0.140	-0.140	0.000	0.000	0.000	0.000
237	A	257	TYR	0	-0.056	-0.040	27.204	0.003	0.003	0.000	0.000	0.000	0.000
238	A	258	PHE	0	0.032	-0.007	22.413	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	259	ASP	-1	-0.844	-0.903	24.972	-0.229	-0.229	0.000	0.000	0.000	0.000
240	A	260	LYS	1	0.741	0.856	26.730	0.127	0.127	0.000	0.000	0.000	0.000
241	A	261	LEU	0	0.026	0.023	23.102	0.005	0.005	0.000	0.000	0.000	0.000
242	A	262	ARG	1	0.946	0.958	18.321	0.333	0.333	0.000	0.000	0.000	0.000
243	A	263	SER	0	-0.047	-0.016	22.837	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	264	LYS	1	0.798	0.893	24.833	0.165	0.165	0.000	0.000	0.000	0.000
245	A	265	ILE	0	0.006	0.015	19.687	0.009	0.009	0.000	0.000	0.000	0.000
246	A	266	ASN	0	-0.034	-0.023	18.759	0.012	0.012	0.000	0.000	0.000	0.000
247	A	267	ILE	0	-0.038	-0.031	15.915	-0.034	-0.034	0.000	0.000	0.000	0.000
248	A	268	GLU	-1	-0.894	-0.917	15.308	-0.162	-0.162	0.000	0.000	0.000	0.000
249	A	269	TYR	0	0.019	-0.017	13.545	-0.109	-0.109	0.000	0.000	0.000	0.000
250	A	270	LEU	0	-0.024	0.003	8.702	0.063	0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ASN)