FMO DATABASE

FMODB ID: 5J2QZ

Calculation Name: 2VR9-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VR9

Chain ID: C

ChEMBL ID:

UniProt ID: O44924

Base Structure: X-ray

Registration Date: 2023-09-21

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1839009.862728
FMO2-HF: Nuclear repulsion	1762923.483914
FMO2-HF: Total energy	-76086.378814
FMO2-MP2: Total energy	-76309.529006

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(C:52:GLN)

Summations of interaction energy for fragment #1(C:52:GLN)

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.
5.53	7.165	-0.016	-0.805	-0.814	0.002

Interaction energy analysis for fragmet #1(C:52:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.010

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	C	54	GLN	0	-0.015	-0.012	3.875	1.991	3.626	-0.016	-0.805	-0.814	0.002
4	C	55	SER	0	0.036	0.019	6.793	-0.488	-0.488	0.000	0.000	0.000	0.000
5	C	56	PRO	0	-0.039	-0.009	10.584	0.012	0.012	0.000	0.000	0.000	0.000
6	C	57	ARG	1	0.889	0.935	11.879	0.714	0.714	0.000	0.000	0.000	0.000
7	C	58	ILE	0	-0.018	-0.012	14.518	-0.056	-0.056	0.000	0.000	0.000	0.000
8	C	59	ILE	0	-0.018	-0.003	15.086	0.061	0.061	0.000	0.000	0.000	0.000
9	C	60	GLU	-1	-0.842	-0.904	18.041	-0.327	-0.327	0.000	0.000	0.000	0.000
10	C	61	HIS	0	0.005	0.000	20.559	-0.009	-0.009	0.000	0.000	0.000	0.000
11	C	62	PRO	0	0.014	0.021	24.106	0.011	0.011	0.000	0.000	0.000	0.000
12	C	63	THR	0	-0.009	-0.013	27.528	0.006	0.006	0.000	0.000	0.000	0.000
13	C	64	ASP	-1	-0.833	-0.888	30.695	-0.186	-0.186	0.000	0.000	0.000	0.000
14	C	65	LEU	0	-0.036	-0.011	33.781	0.002	0.002	0.000	0.000	0.000	0.000
15	C	66	VAL	0	0.026	0.007	36.239	0.003	0.003	0.000	0.000	0.000	0.000
16	C	67	VAL	0	0.010	0.013	38.017	0.002	0.002	0.000	0.000	0.000	0.000
17	C	68	LYS	1	0.883	0.946	41.197	0.117	0.117	0.000	0.000	0.000	0.000
18	C	69	LYS	1	0.938	0.956	43.876	0.112	0.112	0.000	0.000	0.000	0.000
19	C	70	ASN	0	-0.039	-0.019	44.066	0.004	0.004	0.000	0.000	0.000	0.000
20	C	71	GLU	-1	-0.851	-0.908	41.713	-0.142	-0.142	0.000	0.000	0.000	0.000
21	C	72	PRO	0	-0.013	0.009	37.336	-0.005	-0.005	0.000	0.000	0.000	0.000
22	C	73	ALA	0	0.006	0.010	35.803	0.004	0.004	0.000	0.000	0.000	0.000
23	C	74	THR	0	-0.053	-0.043	29.404	-0.010	-0.010	0.000	0.000	0.000	0.000
24	C	75	LEU	0	0.003	0.019	29.416	0.011	0.011	0.000	0.000	0.000	0.000
25	C	76	ASN	0	-0.020	-0.034	25.016	-0.017	-0.017	0.000	0.000	0.000	0.000
26	C	77	CYS	0	0.019	0.003	21.873	-0.005	-0.005	0.000	0.000	0.000	0.000
27	C	78	LYS	1	0.861	0.945	18.529	0.416	0.416	0.000	0.000	0.000	0.000
28	C	79	VAL	0	-0.004	-0.014	14.902	0.018	0.018	0.000	0.000	0.000	0.000
29	C	80	GLU	-1	-0.805	-0.873	10.424	-0.895	-0.895	0.000	0.000	0.000	0.000
30	C	81	GLY	0	0.056	0.017	9.624	0.180	0.180	0.000	0.000	0.000	0.000
31	C	82	LYS	1	0.797	0.888	4.888	2.748	2.748	0.000	0.000	0.000	0.000
32	C	83	PRO	0	0.017	-0.022	5.903	-0.888	-0.888	0.000	0.000	0.000	0.000
33	C	84	GLU	-1	-0.823	-0.885	7.797	-1.618	-1.618	0.000	0.000	0.000	0.000
34	C	85	PRO	0	-0.050	-0.013	11.205	0.097	0.097	0.000	0.000	0.000	0.000
35	C	86	THR	0	-0.023	0.008	13.710	0.098	0.098	0.000	0.000	0.000	0.000
36	C	87	ILE	0	-0.005	-0.002	16.880	0.010	0.010	0.000	0.000	0.000	0.000
37	C	88	GLU	-1	-0.815	-0.889	19.890	-0.427	-0.427	0.000	0.000	0.000	0.000
38	C	89	TRP	0	0.005	-0.020	23.136	0.015	0.015	0.000	0.000	0.000	0.000
39	C	90	PHE	0	-0.009	-0.001	24.965	0.008	0.008	0.000	0.000	0.000	0.000
40	C	91	LYS	1	0.803	0.881	29.596	0.181	0.181	0.000	0.000	0.000	0.000
41	C	92	ASP	-1	-0.826	-0.909	33.301	-0.174	-0.174	0.000	0.000	0.000	0.000
42	C	93	GLY	0	-0.027	-0.017	32.905	0.011	0.011	0.000	0.000	0.000	0.000
43	C	94	GLU	-1	-0.909	-0.939	31.961	-0.213	-0.213	0.000	0.000	0.000	0.000
44	C	95	PRO	0	-0.016	0.000	28.331	-0.010	-0.010	0.000	0.000	0.000	0.000
45	C	96	VAL	0	-0.025	-0.020	29.506	0.016	0.016	0.000	0.000	0.000	0.000
46	C	97	SER	0	-0.015	-0.003	29.338	-0.016	-0.016	0.000	0.000	0.000	0.000
47	C	98	THR	0	0.008	-0.002	27.552	0.012	0.012	0.000	0.000	0.000	0.000
48	C	99	ASN	0	-0.018	-0.015	28.346	-0.014	-0.014	0.000	0.000	0.000	0.000
49	C	100	GLU	-1	-0.786	-0.857	31.243	-0.243	-0.243	0.000	0.000	0.000	0.000
50	C	101	LYS	1	0.815	0.884	31.498	0.248	0.248	0.000	0.000	0.000	0.000
51	C	102	LYS	1	0.894	0.937	34.281	0.236	0.236	0.000	0.000	0.000	0.000
52	C	103	SER	0	0.012	0.013	33.245	-0.004	-0.004	0.000	0.000	0.000	0.000
53	C	104	HIS	0	-0.058	-0.018	35.118	0.006	0.006	0.000	0.000	0.000	0.000
54	C	105	ARG	1	0.801	0.868	32.736	0.207	0.207	0.000	0.000	0.000	0.000
55	C	106	VAL	0	0.000	-0.008	29.663	-0.009	-0.009	0.000	0.000	0.000	0.000
56	C	107	GLN	0	0.026	0.001	23.766	-0.027	-0.027	0.000	0.000	0.000	0.000
57	C	108	PHE	0	-0.007	0.000	25.879	-0.008	-0.008	0.000	0.000	0.000	0.000
58	C	109	LYS	1	0.955	0.954	19.878	0.579	0.579	0.000	0.000	0.000	0.000
59	C	110	ASP	-1	-0.847	-0.914	20.318	-0.528	-0.528	0.000	0.000	0.000	0.000
60	C	111	GLY	0	0.047	0.022	20.582	-0.040	-0.040	0.000	0.000	0.000	0.000
61	C	112	ALA	0	-0.034	0.001	22.344	0.030	0.030	0.000	0.000	0.000	0.000
62	C	113	LEU	0	-0.013	0.006	25.867	0.003	0.003	0.000	0.000	0.000	0.000
63	C	114	PHE	0	0.000	-0.004	28.827	0.017	0.017	0.000	0.000	0.000	0.000
64	C	115	PHE	0	0.007	0.000	31.761	0.001	0.001	0.000	0.000	0.000	0.000
65	C	116	TYR	0	-0.005	-0.022	35.455	0.011	0.011	0.000	0.000	0.000	0.000
66	C	117	ARG	1	0.860	0.903	37.656	0.158	0.158	0.000	0.000	0.000	0.000
67	C	118	THR	0	-0.009	-0.002	38.923	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	119	MET	0	-0.033	-0.002	40.537	0.015	0.015	0.000	0.000	0.000	0.000
69	C	120	GLN	0	0.097	0.035	42.359	-0.008	-0.008	0.000	0.000	0.000	0.000
70	C	121	GLY	0	-0.052	-0.032	45.104	0.008	0.008	0.000	0.000	0.000	0.000
71	C	122	LYS	1	0.986	0.988	46.981	0.091	0.091	0.000	0.000	0.000	0.000
72	C	123	LYS	1	0.944	0.966	45.466	0.127	0.127	0.000	0.000	0.000	0.000
73	C	124	GLU	-1	-0.743	-0.824	39.077	-0.185	-0.185	0.000	0.000	0.000	0.000
74	C	125	GLN	0	-0.048	-0.030	41.356	0.013	0.013	0.000	0.000	0.000	0.000
75	C	126	ASP	-1	-0.706	-0.845	37.794	-0.196	-0.196	0.000	0.000	0.000	0.000
76	C	127	GLY	0	0.016	0.018	38.085	-0.007	-0.007	0.000	0.000	0.000	0.000
77	C	128	GLY	0	-0.013	-0.004	37.678	0.004	0.004	0.000	0.000	0.000	0.000
78	C	129	GLU	-1	-0.865	-0.940	33.816	-0.197	-0.197	0.000	0.000	0.000	0.000
79	C	130	TYR	0	-0.045	-0.045	30.649	-0.009	-0.009	0.000	0.000	0.000	0.000
80	C	131	TRP	0	-0.031	-0.016	26.035	0.012	0.012	0.000	0.000	0.000	0.000
81	C	133	VAL	0	0.002	-0.005	20.330	0.012	0.012	0.000	0.000	0.000	0.000
82	C	134	ALA	0	0.015	0.016	16.718	-0.027	-0.027	0.000	0.000	0.000	0.000
83	C	135	LYS	1	0.850	0.897	15.634	0.535	0.535	0.000	0.000	0.000	0.000
84	C	136	ASN	0	0.042	0.000	9.604	0.118	0.118	0.000	0.000	0.000	0.000
85	C	137	ARG	1	0.928	0.950	5.823	2.705	2.705	0.000	0.000	0.000	0.000
86	C	138	VAL	0	-0.061	-0.023	6.707	-0.085	-0.085	0.000	0.000	0.000	0.000
87	C	139	GLY	0	0.022	0.018	9.844	0.249	0.249	0.000	0.000	0.000	0.000
88	C	140	GLN	0	-0.001	-0.014	13.329	-0.126	-0.126	0.000	0.000	0.000	0.000
89	C	141	ALA	0	-0.015	0.012	16.306	0.071	0.071	0.000	0.000	0.000	0.000
90	C	142	VAL	0	0.007	-0.003	18.283	-0.021	-0.021	0.000	0.000	0.000	0.000
91	C	143	SER	0	-0.025	-0.015	21.797	0.008	0.008	0.000	0.000	0.000	0.000
92	C	144	ARG	1	0.951	0.964	23.526	0.277	0.277	0.000	0.000	0.000	0.000
93	C	145	HIS	1	0.847	0.950	26.634	0.222	0.222	0.000	0.000	0.000	0.000
94	C	146	ALA	0	0.033	0.032	29.741	0.005	0.005	0.000	0.000	0.000	0.000
95	C	147	SER	0	0.023	-0.014	31.938	-0.002	-0.002	0.000	0.000	0.000	0.000
96	C	148	LEU	0	-0.016	0.016	34.665	0.004	0.004	0.000	0.000	0.000	0.000
97	C	149	GLN	0	-0.043	-0.037	36.407	0.013	0.013	0.000	0.000	0.000	0.000
98	C	150	ILE	0	-0.023	-0.010	40.238	0.000	0.000	0.000	0.000	0.000	0.000
99	C	151	ALA	0	0.000	0.005	43.104	0.006	0.006	0.000	0.000	0.000	0.000
100	C	152	VAL	0	-0.051	-0.041	45.433	0.002	0.002	0.000	0.000	0.000	0.000
101	C	153	LEU	0	0.012	0.011	49.056	0.000	0.000	0.000	0.000	0.000	0.000
102	C	154	ARG	1	0.910	0.973	52.045	0.089	0.089	0.000	0.000	0.000	0.000
103	C	155	ASP	-1	-0.800	-0.911	55.553	-0.083	-0.083	0.000	0.000	0.000	0.000
104	C	156	ASP	-1	-0.928	-0.950	58.868	-0.069	-0.069	0.000	0.000	0.000	0.000
105	C	157	PHE	0	-0.007	-0.022	60.169	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	158	ARG	1	0.819	0.933	60.853	0.059	0.059	0.000	0.000	0.000	0.000
107	C	159	VAL	0	0.008	0.000	62.669	0.001	0.001	0.000	0.000	0.000	0.000
108	C	160	GLU	-1	-0.776	-0.845	64.964	-0.057	-0.057	0.000	0.000	0.000	0.000
109	C	161	PRO	0	0.029	0.028	67.133	0.001	0.001	0.000	0.000	0.000	0.000
110	C	162	LYS	1	0.841	0.884	70.050	0.051	0.051	0.000	0.000	0.000	0.000
111	C	163	ASP	-1	-0.855	-0.915	73.705	-0.043	-0.043	0.000	0.000	0.000	0.000
112	C	164	THR	0	-0.041	-0.018	75.652	0.001	0.001	0.000	0.000	0.000	0.000
113	C	165	ARG	1	0.898	0.942	78.087	0.037	0.037	0.000	0.000	0.000	0.000
114	C	166	VAL	0	0.027	0.024	78.435	0.000	0.000	0.000	0.000	0.000	0.000
115	C	167	ALA	0	0.031	0.015	81.374	0.000	0.000	0.000	0.000	0.000	0.000
116	C	168	LYS	1	0.851	0.901	81.166	0.031	0.031	0.000	0.000	0.000	0.000
117	C	169	GLY	0	-0.078	-0.045	80.910	0.001	0.001	0.000	0.000	0.000	0.000
118	C	170	GLU	-1	-0.862	-0.908	79.948	-0.033	-0.033	0.000	0.000	0.000	0.000
119	C	171	THR	0	-0.046	-0.037	74.250	0.000	0.000	0.000	0.000	0.000	0.000
120	C	172	ALA	0	-0.001	0.007	75.095	0.000	0.000	0.000	0.000	0.000	0.000
121	C	173	LEU	0	-0.018	-0.023	68.695	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	174	LEU	0	-0.012	0.006	69.870	0.000	0.000	0.000	0.000	0.000	0.000
123	C	175	GLU	-1	-0.842	-0.938	67.051	-0.053	-0.053	0.000	0.000	0.000	0.000
124	C	176	CYS	0	-0.044	-0.025	62.807	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	177	GLY	0	0.015	0.022	61.520	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	178	PRO	0	0.029	0.004	57.291	0.000	0.000	0.000	0.000	0.000	0.000
127	C	179	PRO	0	-0.011	0.017	56.824	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	180	LYS	1	0.985	0.972	53.058	0.079	0.079	0.000	0.000	0.000	0.000
129	C	181	GLY	0	0.007	-0.017	51.011	0.000	0.000	0.000	0.000	0.000	0.000
130	C	182	ILE	0	-0.036	0.014	43.855	0.001	0.001	0.000	0.000	0.000	0.000
131	C	183	PRO	0	0.035	-0.020	44.123	-0.004	-0.004	0.000	0.000	0.000	0.000
132	C	184	GLU	-1	-0.904	-0.942	46.552	-0.085	-0.085	0.000	0.000	0.000	0.000
133	C	185	PRO	0	-0.080	-0.017	49.799	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	186	THR	0	0.007	0.001	51.526	0.002	0.002	0.000	0.000	0.000	0.000
135	C	187	LEU	0	-0.026	-0.009	53.821	0.000	0.000	0.000	0.000	0.000	0.000
136	C	188	ILE	0	-0.017	-0.004	57.606	0.001	0.001	0.000	0.000	0.000	0.000
137	C	189	TRP	0	-0.001	-0.015	60.240	0.000	0.000	0.000	0.000	0.000	0.000
138	C	190	ILE	0	-0.013	-0.007	63.148	0.000	0.000	0.000	0.000	0.000	0.000
139	C	191	LYS	1	0.854	0.938	66.395	0.042	0.042	0.000	0.000	0.000	0.000
140	C	192	ASP	-1	-0.821	-0.912	70.141	-0.043	-0.043	0.000	0.000	0.000	0.000
141	C	193	GLY	0	-0.013	-0.002	68.509	0.001	0.001	0.000	0.000	0.000	0.000
142	C	194	VAL	0	-0.014	-0.006	67.227	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	195	PRO	0	-0.005	-0.001	62.614	0.000	0.000	0.000	0.000	0.000	0.000
144	C	196	LEU	0	-0.002	-0.006	64.536	0.002	0.002	0.000	0.000	0.000	0.000
145	C	197	ASP	-1	-0.923	-0.955	60.044	-0.060	-0.060	0.000	0.000	0.000	0.000
146	C	198	ASP	-1	-0.916	-0.952	62.583	-0.048	-0.048	0.000	0.000	0.000	0.000
147	C	199	LEU	0	-0.009	-0.004	59.952	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	200	LYS	1	0.870	0.925	57.768	0.059	0.059	0.000	0.000	0.000	0.000
149	C	208	SER	0	-0.007	-0.007	66.327	0.000	0.000	0.000	0.000	0.000	0.000
150	C	209	ARG	1	0.769	0.845	68.475	0.037	0.037	0.000	0.000	0.000	0.000
151	C	210	VAL	0	0.014	0.020	68.111	0.001	0.001	0.000	0.000	0.000	0.000
152	C	211	ARG	1	0.907	0.942	63.779	0.045	0.045	0.000	0.000	0.000	0.000
153	C	212	ILE	0	0.036	0.031	60.764	0.000	0.000	0.000	0.000	0.000	0.000
154	C	213	VAL	0	-0.048	-0.034	62.987	0.001	0.001	0.000	0.000	0.000	0.000
155	C	214	ASP	-1	-0.903	-0.972	62.073	-0.056	-0.056	0.000	0.000	0.000	0.000
156	C	215	GLY	0	-0.021	-0.003	58.662	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	216	GLY	0	0.018	-0.005	59.083	-0.003	-0.003	0.000	0.000	0.000	0.000
158	C	217	ASN	0	0.036	0.040	61.464	0.000	0.000	0.000	0.000	0.000	0.000
159	C	218	LEU	0	0.011	0.020	64.956	0.000	0.000	0.000	0.000	0.000	0.000
160	C	219	LEU	0	-0.011	-0.009	67.248	0.001	0.001	0.000	0.000	0.000	0.000
161	C	220	ILE	0	0.022	0.000	69.726	0.000	0.000	0.000	0.000	0.000	0.000
162	C	221	SER	0	0.012	0.006	72.603	0.001	0.001	0.000	0.000	0.000	0.000
163	C	222	ASN	0	0.033	0.017	74.389	0.001	0.001	0.000	0.000	0.000	0.000
164	C	223	VAL	0	0.060	0.045	76.488	0.000	0.000	0.000	0.000	0.000	0.000
165	C	224	GLU	-1	-0.888	-0.939	78.150	-0.033	-0.033	0.000	0.000	0.000	0.000
166	C	225	PRO	0	0.049	0.016	79.655	-0.001	-0.001	0.000	0.000	0.000	0.000
167	C	226	ILE	0	0.017	0.017	76.284	0.000	0.000	0.000	0.000	0.000	0.000
168	C	227	ASP	-1	-0.714	-0.826	75.136	-0.039	-0.039	0.000	0.000	0.000	0.000
169	C	228	GLU	-1	-0.775	-0.871	76.415	-0.037	-0.037	0.000	0.000	0.000	0.000
170	C	229	GLY	0	-0.015	-0.006	75.795	0.000	0.000	0.000	0.000	0.000	0.000
171	C	230	ASN	0	-0.083	-0.049	73.916	0.001	0.001	0.000	0.000	0.000	0.000
172	C	231	TYR	0	-0.028	-0.036	69.913	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	232	LYS	1	0.834	0.910	65.019	0.059	0.059	0.000	0.000	0.000	0.000
174	C	234	ILE	0	0.009	0.004	58.663	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	235	ALA	0	0.037	0.019	56.800	0.000	0.000	0.000	0.000	0.000	0.000
176	C	236	GLN	0	-0.035	-0.026	53.835	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	237	ASN	0	0.029	0.004	48.934	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	238	LEU	0	0.056	0.024	43.506	0.001	0.001	0.000	0.000	0.000	0.000
179	C	239	VAL	0	-0.029	-0.001	47.772	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	240	GLY	0	0.012	0.005	49.841	0.000	0.000	0.000	0.000	0.000	0.000
181	C	241	THR	0	-0.012	-0.001	53.130	0.000	0.000	0.000	0.000	0.000	0.000
182	C	242	ARG	1	0.779	0.883	55.176	0.083	0.083	0.000	0.000	0.000	0.000
183	C	243	GLU	-1	-0.806	-0.903	59.239	-0.062	-0.062	0.000	0.000	0.000	0.000
184	C	244	SER	0	0.000	0.005	62.652	0.000	0.000	0.000	0.000	0.000	0.000
185	C	245	SER	0	-0.037	-0.042	65.563	0.001	0.001	0.000	0.000	0.000	0.000
186	C	246	TYR	0	-0.020	-0.018	69.090	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	247	ALA	0	-0.005	0.017	71.196	0.000	0.000	0.000	0.000	0.000	0.000
188	C	248	LYS	1	0.803	0.897	73.739	0.039	0.039	0.000	0.000	0.000	0.000
189	C	249	LEU	0	0.002	0.010	74.592	0.000	0.000	0.000	0.000	0.000	0.000
190	C	250	ILE	0	-0.045	-0.031	77.286	0.000	0.000	0.000	0.000	0.000	0.000
191	C	251	VAL	0	-0.014	-0.012	79.997	0.000	0.000	0.000	0.000	0.000	0.000
192	C	252	GLN	0	-0.036	-0.012	82.561	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:52:GLN)