FMO DATABASE

FMODB ID: 3JN4L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2969314.065656
FMO2-HF: Nuclear repulsion	2869482.696722
FMO2-HF: Total energy	-99831.368935
FMO2-MP2: Total energy	-100125.635591

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.
-10.26	-2.329	4.055	-4.973	-7.01	-0.006

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 : -0.007 / q_NPA : 0.004

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	-0.005	-0.003	3.823	-4.368	-1.361	-0.028	-1.692	-1.286	0.006
4	A	24	ALA	0	-0.022	-0.005	6.410	0.483	0.483	0.000	0.000	0.000	0.000
5	A	25	VAL	0	-0.009	-0.019	8.497	0.279	0.279	0.000	0.000	0.000	0.000
6	A	26	VAL	0	-0.011	0.014	10.541	-0.128	-0.128	0.000	0.000	0.000	0.000
7	A	27	VAL	0	0.030	0.004	12.975	0.066	0.066	0.000	0.000	0.000	0.000
8	A	28	ASP	-1	-0.814	-0.885	15.634	-0.237	-0.237	0.000	0.000	0.000	0.000
9	A	29	LYS	1	0.935	0.955	15.622	0.199	0.199	0.000	0.000	0.000	0.000
10	A	30	GLU	-1	-0.838	-0.907	13.379	-0.360	-0.360	0.000	0.000	0.000	0.000
11	A	31	PRO	0	-0.037	-0.010	8.212	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	32	ILE	0	0.001	0.004	8.096	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	33	THR	0	-0.036	-0.046	2.848	-1.321	-0.459	0.071	-0.332	-0.601	-0.001
14	A	34	THR	0	0.049	-0.003	2.505	-4.290	-2.032	1.930	-1.616	-2.572	-0.009
15	A	35	TYR	0	-0.002	0.004	2.581	-0.739	0.752	2.071	-1.271	-2.290	-0.002
16	A	36	ASP	-1	-0.784	-0.862	3.934	-1.206	-0.971	0.012	-0.059	-0.188	0.000
17	A	37	ILE	0	0.008	-0.012	6.603	0.390	0.390	0.000	0.000	0.000	0.000
18	A	38	ASP	-1	-0.819	-0.909	4.754	-4.144	-4.066	-0.001	-0.003	-0.073	0.000
19	A	39	GLN	0	0.007	0.019	7.770	0.583	0.583	0.000	0.000	0.000	0.000
20	A	40	THR	0	-0.024	-0.025	9.556	0.278	0.278	0.000	0.000	0.000	0.000
21	A	41	MET	0	-0.045	-0.001	9.582	0.185	0.185	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.890	0.963	12.130	0.604	0.604	0.000	0.000	0.000	0.000
23	A	43	ALA	0	-0.052	-0.025	13.854	0.094	0.094	0.000	0.000	0.000	0.000
24	A	44	LEU	0	0.021	0.010	16.067	0.054	0.054	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.917	0.974	16.695	0.463	0.463	0.000	0.000	0.000	0.000
26	A	46	ILE	0	-0.023	-0.006	15.600	0.050	0.050	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.769	-0.897	15.329	-0.712	-0.712	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.909	0.921	7.492	2.120	2.120	0.000	0.000	0.000	0.000
29	A	49	ASN	0	-0.029	-0.026	13.314	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	50	LYS	1	0.967	0.995	16.188	0.483	0.483	0.000	0.000	0.000	0.000
31	A	51	ALA	0	-0.018	-0.015	12.468	0.039	0.039	0.000	0.000	0.000	0.000
32	A	52	LEU	0	0.023	0.012	11.756	0.023	0.023	0.000	0.000	0.000	0.000
33	A	53	GLY	0	0.014	0.006	13.736	0.046	0.046	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.045	-0.029	15.537	0.062	0.062	0.000	0.000	0.000	0.000
35	A	55	LEU	0	0.015	0.011	9.615	0.024	0.024	0.000	0.000	0.000	0.000
36	A	56	ILE	0	0.033	0.009	13.610	0.044	0.044	0.000	0.000	0.000	0.000
37	A	57	ASN	0	-0.017	-0.001	15.593	0.062	0.062	0.000	0.000	0.000	0.000
38	A	58	GLU	-1	-0.868	-0.919	13.307	-0.511	-0.511	0.000	0.000	0.000	0.000
39	A	59	LYS	1	0.878	0.919	10.735	0.728	0.728	0.000	0.000	0.000	0.000
40	A	60	MET	0	-0.025	0.007	16.055	0.051	0.051	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.757	-0.847	19.587	-0.235	-0.235	0.000	0.000	0.000	0.000
42	A	62	ILE	0	0.005	0.006	15.484	0.033	0.033	0.000	0.000	0.000	0.000
43	A	63	SER	0	-0.039	-0.061	19.323	0.037	0.037	0.000	0.000	0.000	0.000
44	A	64	GLN	0	0.028	0.019	20.782	0.041	0.041	0.000	0.000	0.000	0.000
45	A	65	MET	0	-0.036	-0.012	21.983	0.021	0.021	0.000	0.000	0.000	0.000
46	A	66	LYS	1	0.806	0.922	18.580	0.272	0.272	0.000	0.000	0.000	0.000
47	A	67	GLN	0	-0.006	0.007	23.482	0.030	0.030	0.000	0.000	0.000	0.000
48	A	68	LEU	0	-0.082	-0.033	27.144	0.016	0.016	0.000	0.000	0.000	0.000
49	A	69	GLY	0	0.039	0.033	28.205	0.009	0.009	0.000	0.000	0.000	0.000
50	A	70	ILE	0	-0.076	-0.029	26.022	0.009	0.009	0.000	0.000	0.000	0.000
51	A	71	VAL	0	0.037	0.004	26.006	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	72	VAL	0	0.013	0.028	26.317	0.006	0.006	0.000	0.000	0.000	0.000
53	A	73	ASN	0	0.005	0.003	26.758	0.005	0.005	0.000	0.000	0.000	0.000
54	A	74	ASP	-1	-0.754	-0.894	26.461	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	75	LEU	0	0.038	0.040	29.254	0.001	0.001	0.000	0.000	0.000	0.000
56	A	76	GLU	-1	-0.804	-0.894	31.364	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	77	LEU	0	-0.033	-0.017	25.863	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.809	-0.909	30.068	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	79	ASP	-1	-0.851	-0.897	32.234	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	80	ALA	0	0.014	0.002	31.503	0.000	0.000	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.002	0.003	28.110	0.000	0.000	0.000	0.000	0.000	0.000
62	A	82	ASN	0	-0.010	-0.015	32.610	0.003	0.003	0.000	0.000	0.000	0.000
63	A	83	LYS	1	0.821	0.895	36.038	0.045	0.045	0.000	0.000	0.000	0.000
64	A	84	MET	0	-0.022	0.007	32.323	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	85	LEU	0	-0.034	-0.028	33.490	0.001	0.001	0.000	0.000	0.000	0.000
66	A	86	ALA	0	-0.010	0.005	36.785	0.002	0.002	0.000	0.000	0.000	0.000
67	A	87	GLN	0	0.051	0.021	37.709	0.001	0.001	0.000	0.000	0.000	0.000
68	A	88	ASN	0	-0.078	-0.043	36.248	0.000	0.000	0.000	0.000	0.000	0.000
69	A	89	LYS	1	0.827	0.918	39.624	0.040	0.040	0.000	0.000	0.000	0.000
70	A	90	THR	0	0.019	0.015	36.567	0.004	0.004	0.000	0.000	0.000	0.000
71	A	91	THR	0	0.032	0.010	37.977	0.001	0.001	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.084	0.056	31.390	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	93	ASN	0	0.008	-0.012	33.717	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	94	ALA	0	0.021	0.012	34.934	0.001	0.001	0.000	0.000	0.000	0.000
75	A	95	PHE	0	0.014	-0.003	29.543	0.000	0.000	0.000	0.000	0.000	0.000
76	A	96	LYS	1	0.891	0.952	28.899	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	97	ALA	0	-0.024	-0.011	30.590	0.002	0.002	0.000	0.000	0.000	0.000
78	A	98	ASN	0	-0.043	-0.022	32.420	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	99	LEU	0	0.028	0.023	26.965	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	100	LYS	1	0.931	0.980	27.719	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	101	SER	0	0.008	0.001	26.933	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.899	0.937	22.343	0.111	0.111	0.000	0.000	0.000	0.000
83	A	103	ASN	0	-0.016	0.004	21.447	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	104	GLN	0	0.043	-0.002	21.495	0.001	0.001	0.000	0.000	0.000	0.000
85	A	105	SER	0	0.025	0.035	21.869	0.003	0.003	0.000	0.000	0.000	0.000
86	A	106	TYR	0	0.061	0.018	24.011	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	107	GLU	-1	-0.825	-0.924	21.398	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	108	GLN	0	-0.018	-0.003	17.489	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	109	PHE	0	0.040	0.023	20.845	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	110	ARG	1	0.811	0.878	24.078	0.019	0.019	0.000	0.000	0.000	0.000
91	A	111	THR	0	-0.017	-0.026	19.209	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	112	ASN	0	0.009	-0.007	19.156	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	113	PHE	0	0.016	0.022	21.628	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	114	LYS	1	0.864	0.942	22.582	0.078	0.078	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.889	0.936	17.873	0.174	0.174	0.000	0.000	0.000	0.000
96	A	116	ASP	-1	-0.899	-0.940	22.058	-0.172	-0.172	0.000	0.000	0.000	0.000
97	A	117	LEU	0	-0.044	-0.019	24.590	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	118	GLU	-1	-0.824	-0.930	22.185	-0.145	-0.145	0.000	0.000	0.000	0.000
99	A	119	LYS	1	0.860	0.918	21.388	0.254	0.254	0.000	0.000	0.000	0.000
100	A	120	ARG	1	0.848	0.904	24.868	0.127	0.127	0.000	0.000	0.000	0.000
101	A	121	LYS	1	0.850	0.889	28.405	0.096	0.096	0.000	0.000	0.000	0.000
102	A	122	LEU	0	-0.023	0.005	23.654	0.005	0.005	0.000	0.000	0.000	0.000
103	A	123	TYR	0	-0.047	-0.064	23.412	0.007	0.007	0.000	0.000	0.000	0.000
104	A	124	GLU	-1	-0.866	-0.902	29.317	-0.104	-0.104	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.862	0.934	30.730	0.114	0.114	0.000	0.000	0.000	0.000
106	A	126	ILE	0	0.021	0.022	27.181	0.005	0.005	0.000	0.000	0.000	0.000
107	A	127	ALA	0	0.011	-0.003	31.684	0.004	0.004	0.000	0.000	0.000	0.000
108	A	128	SER	0	-0.116	-0.066	34.277	0.007	0.007	0.000	0.000	0.000	0.000
109	A	129	MET	0	-0.029	-0.011	31.290	0.005	0.005	0.000	0.000	0.000	0.000
110	A	130	ALA	0	-0.002	0.020	36.518	0.003	0.003	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.845	0.908	37.933	0.098	0.098	0.000	0.000	0.000	0.000
112	A	132	THR	0	-0.022	-0.008	39.650	0.000	0.000	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.739	-0.825	42.253	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	134	PHE	0	-0.022	-0.021	42.497	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	135	SER	0	-0.023	-0.024	47.065	0.003	0.003	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.748	-0.874	49.949	-0.061	-0.061	0.000	0.000	0.000	0.000
117	A	137	ASP	-1	-0.892	-0.947	52.398	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	138	GLY	0	0.023	0.024	48.904	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.002	-0.006	47.980	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	140	LYS	1	0.837	0.914	49.032	0.057	0.057	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.832	0.912	49.809	0.067	0.067	0.000	0.000	0.000	0.000
122	A	142	PHE	0	0.009	0.009	42.347	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	PHE	0	0.015	-0.014	47.423	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.862	-0.913	49.599	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	145	GLN	0	-0.061	-0.022	46.677	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	146	ASN	0	-0.025	-0.021	43.850	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.894	0.951	46.958	0.063	0.063	0.000	0.000	0.000	0.000
128	A	148	ASP	-1	-0.873	-0.919	45.940	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.776	0.886	42.285	0.100	0.100	0.000	0.000	0.000	0.000
130	A	150	PHE	0	-0.004	0.005	44.966	0.000	0.000	0.000	0.000	0.000	0.000
131	A	151	THR	0	-0.014	-0.012	48.644	0.003	0.003	0.000	0.000	0.000	0.000
132	A	152	PHE	0	0.030	-0.005	51.324	0.001	0.001	0.000	0.000	0.000	0.000
133	A	153	TYR	0	0.009	0.006	51.084	0.001	0.001	0.000	0.000	0.000	0.000
134	A	154	THR	0	0.006	0.004	56.346	0.000	0.000	0.000	0.000	0.000	0.000
135	A	155	GLN	0	-0.088	-0.040	58.884	0.002	0.002	0.000	0.000	0.000	0.000
136	A	156	ILE	0	0.057	0.024	53.485	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	157	ASN	0	-0.083	-0.033	56.073	0.001	0.001	0.000	0.000	0.000	0.000
138	A	158	ALA	0	0.081	0.039	53.126	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	159	ASN	0	-0.053	-0.016	52.038	0.004	0.004	0.000	0.000	0.000	0.000
140	A	160	ILE	0	0.047	0.024	52.406	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	161	TYR	0	-0.020	-0.011	49.248	0.003	0.003	0.000	0.000	0.000	0.000
142	A	162	LEU	0	0.031	0.012	51.968	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	163	SER	0	0.001	-0.002	49.891	0.002	0.002	0.000	0.000	0.000	0.000
144	A	164	ASN	0	-0.012	0.007	52.513	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	165	ASN	0	0.014	-0.008	47.560	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	166	PRO	0	0.085	0.024	45.852	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	167	GLN	0	0.028	0.017	42.112	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	168	THR	0	-0.052	-0.036	43.805	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	169	LEU	0	-0.003	0.018	45.490	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	170	GLU	-1	-0.719	-0.837	39.133	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	171	ASN	0	-0.003	0.012	40.469	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	172	ILE	0	-0.052	-0.009	41.682	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	173	LYS	1	0.891	0.962	39.236	0.070	0.070	0.000	0.000	0.000	0.000
154	A	174	ASN	0	-0.082	-0.054	37.149	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	175	THR	0	-0.035	-0.028	38.444	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	176	LYS	1	0.890	0.952	37.719	0.074	0.074	0.000	0.000	0.000	0.000
157	A	177	LYS	1	0.849	0.929	43.033	0.038	0.038	0.000	0.000	0.000	0.000
158	A	178	THR	0	0.007	-0.003	44.858	0.002	0.002	0.000	0.000	0.000	0.000
159	A	179	ILE	0	-0.034	0.016	46.771	0.002	0.002	0.000	0.000	0.000	0.000
160	A	180	LEU	0	0.081	0.013	49.763	0.000	0.000	0.000	0.000	0.000	0.000
161	A	181	LYS	1	0.951	0.953	52.251	0.031	0.031	0.000	0.000	0.000	0.000
162	A	182	PRO	0	-0.001	0.028	52.835	0.001	0.001	0.000	0.000	0.000	0.000
163	A	183	GLN	0	-0.019	-0.017	54.983	0.001	0.001	0.000	0.000	0.000	0.000
164	A	184	ASN	0	-0.025	-0.024	56.279	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	185	ALA	0	0.030	0.024	57.630	0.002	0.002	0.000	0.000	0.000	0.000
166	A	186	SER	0	0.027	0.008	58.297	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	187	LEU	0	-0.023	0.002	56.001	0.002	0.002	0.000	0.000	0.000	0.000
168	A	188	ASN	0	0.094	0.034	59.929	0.000	0.000	0.000	0.000	0.000	0.000
169	A	189	THR	0	0.042	-0.001	61.333	0.000	0.000	0.000	0.000	0.000	0.000
170	A	190	SER	0	-0.078	-0.035	62.856	0.001	0.001	0.000	0.000	0.000	0.000
171	A	191	ASN	0	-0.067	-0.028	62.664	0.002	0.002	0.000	0.000	0.000	0.000
172	A	192	ALA	0	0.013	0.012	58.662	0.000	0.000	0.000	0.000	0.000	0.000
173	A	193	ASP	-1	-0.821	-0.903	57.704	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	194	PRO	0	0.027	-0.001	57.778	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	195	ARG	1	0.825	0.912	54.100	0.050	0.050	0.000	0.000	0.000	0.000
176	A	196	LEU	0	0.021	0.016	52.687	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	197	LEU	0	0.002	0.006	53.236	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	198	GLY	0	0.037	0.036	53.119	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	199	LEU	0	0.038	0.024	47.906	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	200	LEU	0	-0.041	-0.035	48.987	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	201	SER	0	-0.024	-0.017	50.263	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	202	GLN	0	-0.053	-0.038	46.240	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	203	ILE	0	-0.070	-0.016	45.104	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	204	PRO	0	0.006	0.008	42.717	0.002	0.002	0.000	0.000	0.000	0.000
185	A	205	VAL	0	0.031	0.018	46.030	0.002	0.002	0.000	0.000	0.000	0.000
186	A	206	GLY	0	-0.023	-0.019	46.258	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	207	SER	0	-0.059	-0.033	43.109	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	208	PHE	0	-0.013	-0.026	43.540	0.003	0.003	0.000	0.000	0.000	0.000
189	A	209	SER	0	0.010	0.010	44.116	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	210	PRO	0	0.018	-0.006	43.200	0.000	0.000	0.000	0.000	0.000	0.000
191	A	211	VAL	0	0.007	0.028	43.995	0.003	0.003	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.007	0.002	46.218	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	213	ASN	0	-0.028	-0.028	49.257	0.003	0.003	0.000	0.000	0.000	0.000
194	A	214	GLY	0	-0.016	0.076	51.946	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	215	LYS	1	1.002	0.918	54.218	0.041	0.041	0.000	0.000	0.000	0.000
196	A	216	ASN	0	-0.012	-0.005	49.475	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	217	GLY	0	0.120	0.015	50.679	0.002	0.002	0.000	0.000	0.000	0.000
198	A	218	TYR	0	-0.113	-0.041	50.774	0.001	0.001	0.000	0.000	0.000	0.000
199	A	219	GLU	-1	-0.826	-0.915	45.394	-0.058	-0.058	0.000	0.000	0.000	0.000
200	A	220	LEU	0	0.015	0.008	48.806	0.003	0.003	0.000	0.000	0.000	0.000
201	A	221	TYR	0	-0.039	-0.023	47.421	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	222	GLU	-1	-0.794	-0.904	48.647	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	223	VAL	0	-0.058	-0.022	49.829	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	224	LYS	1	0.777	0.877	52.481	0.050	0.050	0.000	0.000	0.000	0.000
205	A	225	SER	0	0.146	0.075	51.770	0.000	0.000	0.000	0.000	0.000	0.000
206	A	226	LYS	1	0.830	0.938	52.939	0.063	0.063	0.000	0.000	0.000	0.000
207	A	227	ASP	-1	-0.788	-0.928	56.767	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	228	GLY	0	0.040	0.031	58.318	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	229	THR	0	-0.043	-0.008	54.978	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	230	GLN	0	0.021	0.005	56.436	0.001	0.001	0.000	0.000	0.000	0.000
211	A	231	THR	0	-0.006	-0.004	55.419	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	232	PRO	0	0.003	0.022	52.515	0.002	0.002	0.000	0.000	0.000	0.000
213	A	233	GLU	-1	-0.804	-0.908	55.755	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	234	TYR	0	-0.008	-0.042	51.161	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	235	GLU	-1	-0.789	-0.920	54.249	-0.054	-0.054	0.000	0.000	0.000	0.000
216	A	236	GLN	0	-0.064	-0.013	56.212	0.001	0.001	0.000	0.000	0.000	0.000
217	A	237	VAL	0	0.024	0.010	50.769	0.000	0.000	0.000	0.000	0.000	0.000
218	A	238	LYS	1	0.809	0.915	50.450	0.052	0.052	0.000	0.000	0.000	0.000
219	A	239	ASN	0	-0.007	-0.002	49.155	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	240	GLU	-1	-0.886	-0.950	46.532	-0.072	-0.072	0.000	0.000	0.000	0.000
221	A	241	VAL	0	-0.022	-0.002	45.564	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	242	LEU	0	0.020	0.012	45.704	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	243	ASN	0	-0.005	-0.009	42.767	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	244	ALA	0	0.000	0.011	41.376	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	245	TYR	0	-0.025	-0.027	41.098	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	246	VAL	0	-0.001	-0.012	40.223	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	247	SER	0	-0.063	-0.048	37.321	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.920	-0.954	36.656	-0.120	-0.120	0.000	0.000	0.000	0.000
229	A	249	GLN	0	0.000	0.008	37.107	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	250	ARG	1	0.919	0.956	35.178	0.094	0.094	0.000	0.000	0.000	0.000
231	A	251	GLN	0	0.003	-0.013	29.567	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	252	ASN	0	0.044	0.034	32.202	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	253	PHE	0	-0.007	0.006	33.349	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	254	ILE	0	-0.011	-0.013	28.365	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	255	GLN	0	-0.048	-0.033	26.676	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	256	ASP	-1	-0.788	-0.891	28.648	-0.168	-0.168	0.000	0.000	0.000	0.000
237	A	257	TYR	0	-0.116	-0.070	27.187	0.001	0.001	0.000	0.000	0.000	0.000
238	A	258	PHE	0	0.024	-0.018	22.718	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	259	ASP	-1	-0.827	-0.885	25.019	-0.263	-0.263	0.000	0.000	0.000	0.000
240	A	260	LYS	1	0.796	0.883	26.875	0.149	0.149	0.000	0.000	0.000	0.000
241	A	261	LEU	0	0.010	0.016	23.334	0.000	0.000	0.000	0.000	0.000	0.000
242	A	262	ARG	1	0.961	0.975	18.634	0.394	0.394	0.000	0.000	0.000	0.000
243	A	263	SER	0	-0.061	-0.031	22.783	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	264	LYS	1	0.829	0.920	24.868	0.202	0.202	0.000	0.000	0.000	0.000
245	A	265	ILE	0	-0.014	0.004	19.954	0.008	0.008	0.000	0.000	0.000	0.000
246	A	266	ASN	0	-0.016	-0.012	18.982	0.008	0.008	0.000	0.000	0.000	0.000
247	A	267	ILE	0	-0.033	-0.020	15.856	-0.032	-0.032	0.000	0.000	0.000	0.000
248	A	268	GLU	-1	-0.899	-0.926	15.308	-0.252	-0.252	0.000	0.000	0.000	0.000
249	A	269	TYR	0	0.018	-0.004	13.629	-0.115	-0.115	0.000	0.000	0.000	0.000
250	A	270	LEU	0	0.001	0.011	9.237	0.084	0.084	0.000	0.000	0.000	0.000

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