FMO DATABASE

FMODB ID: 22VLR

Calculation Name: 3QC1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QC1

Chain ID: A

ChEMBL ID:

UniProt ID: Q61249

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2063555.910067
FMO2-HF: Nuclear repulsion	1986554.376429
FMO2-HF: Total energy	-77001.533638
FMO2-MP2: Total energy	-77226.579453

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:10:LEU)

Summations of interaction energy for fragment #1(A:10:LEU)

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.
-1.161	0.668	0.004	-0.742	-1.091	0.003

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.008

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	12	ARG	1	0.945	0.970	3.502	2.414	4.243	0.004	-0.742	-1.091	0.003
4	A	13	LEU	0	0.100	0.041	5.883	0.204	0.204	0.000	0.000	0.000	0.000
5	A	14	PRO	0	-0.023	-0.009	8.563	0.084	0.084	0.000	0.000	0.000	0.000
6	A	15	GLU	-1	-0.836	-0.914	5.283	-4.487	-4.487	0.000	0.000	0.000	0.000
7	A	16	LEU	0	-0.007	0.014	8.030	0.212	0.212	0.000	0.000	0.000	0.000
8	A	17	PHE	0	0.038	0.026	10.785	0.187	0.187	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.775	-0.873	13.128	-0.468	-0.468	0.000	0.000	0.000	0.000
10	A	19	THR	0	-0.051	-0.029	10.886	0.111	0.111	0.000	0.000	0.000	0.000
11	A	20	SER	0	0.007	-0.014	13.546	0.116	0.116	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.806	0.916	16.002	0.428	0.428	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.817	0.891	16.474	0.557	0.557	0.000	0.000	0.000	0.000
14	A	23	LEU	0	-0.019	-0.019	15.336	0.045	0.045	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.004	0.011	18.724	0.039	0.039	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.772	-0.886	21.478	-0.307	-0.307	0.000	0.000	0.000	0.000
17	A	26	ASP	-1	-0.847	-0.898	20.741	-0.226	-0.226	0.000	0.000	0.000	0.000
18	A	27	VAL	0	0.016	-0.004	22.173	0.028	0.028	0.000	0.000	0.000	0.000
19	A	28	GLU	-1	-0.983	-1.001	24.465	-0.189	-0.189	0.000	0.000	0.000	0.000
20	A	29	VAL	0	-0.048	-0.014	25.924	0.017	0.017	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.027	-0.001	26.080	0.012	0.012	0.000	0.000	0.000	0.000
22	A	31	THR	0	-0.009	-0.004	28.110	0.006	0.006	0.000	0.000	0.000	0.000
23	A	32	GLU	-1	-0.863	-0.909	27.401	-0.125	-0.125	0.000	0.000	0.000	0.000
24	A	33	PRO	0	0.030	0.001	31.316	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	34	THR	0	0.080	0.041	29.494	0.002	0.002	0.000	0.000	0.000	0.000
26	A	35	GLY	0	0.012	0.012	28.602	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.056	-0.037	28.716	0.009	0.009	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.819	0.872	22.836	0.101	0.101	0.000	0.000	0.000	0.000
29	A	38	THR	0	0.017	-0.013	23.502	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	39	ILE	0	0.006	0.020	22.762	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	40	GLN	0	0.008	-0.016	23.421	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.819	-0.855	19.719	-0.147	-0.147	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.781	0.873	18.776	0.202	0.202	0.000	0.000	0.000	0.000
34	A	43	VAL	0	0.021	0.009	19.106	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	44	SER	0	-0.020	-0.022	20.063	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.967	0.983	10.856	0.536	0.536	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.021	0.009	15.319	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.013	-0.011	17.187	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.927	-0.954	12.501	-0.410	-0.410	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.036	-0.038	10.570	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.014	0.013	12.706	-0.099	-0.099	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.929	-0.951	15.490	-0.229	-0.229	0.000	0.000	0.000	0.000
43	A	52	LYS	1	0.919	0.960	8.273	0.486	0.486	0.000	0.000	0.000	0.000
44	A	53	ALA	0	-0.013	-0.017	11.981	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	54	ALA	0	0.052	0.023	12.935	0.023	0.023	0.000	0.000	0.000	0.000
46	A	55	GLY	0	0.007	0.020	14.191	0.044	0.044	0.000	0.000	0.000	0.000
47	A	56	MET	0	-0.081	-0.043	6.540	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.003	-0.004	12.254	0.027	0.027	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.031	-0.024	15.512	0.047	0.047	0.000	0.000	0.000	0.000
50	A	59	GLN	0	-0.101	-0.038	12.526	0.051	0.051	0.000	0.000	0.000	0.000
51	A	60	LEU	0	-0.056	-0.035	11.271	0.017	0.017	0.000	0.000	0.000	0.000
52	A	61	ASP	-1	-0.832	-0.894	15.410	-0.168	-0.168	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.026	-0.019	15.264	0.014	0.014	0.000	0.000	0.000	0.000
54	A	63	PHE	0	-0.039	-0.040	19.194	0.000	0.000	0.000	0.000	0.000	0.000
55	A	64	SER	0	-0.023	-0.006	22.728	0.019	0.019	0.000	0.000	0.000	0.000
56	A	65	ARG	1	0.792	0.884	24.531	0.133	0.133	0.000	0.000	0.000	0.000
57	A	66	ASN	0	0.008	0.020	27.731	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.965	-1.008	29.548	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	68	ASP	-1	-0.811	-0.894	27.928	-0.141	-0.141	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.025	0.008	27.187	0.003	0.003	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.919	-0.985	27.309	-0.161	-0.161	0.000	0.000	0.000	0.000
62	A	71	GLU	-1	-0.930	-0.961	27.392	-0.131	-0.131	0.000	0.000	0.000	0.000
63	A	72	ILE	0	-0.031	0.011	21.666	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.039	0.020	19.896	0.005	0.005	0.000	0.000	0.000	0.000
65	A	74	SER	0	0.001	-0.045	21.437	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	75	THR	0	-0.038	-0.026	17.164	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.878	-0.950	16.668	-0.455	-0.455	0.000	0.000	0.000	0.000
68	A	77	LEU	0	0.005	-0.004	18.773	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	78	LYS	1	0.830	0.910	14.623	0.651	0.651	0.000	0.000	0.000	0.000
70	A	79	TYR	0	-0.002	-0.011	13.642	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.032	0.037	18.574	0.006	0.006	0.000	0.000	0.000	0.000
72	A	81	MET	0	-0.050	-0.014	21.347	0.023	0.023	0.000	0.000	0.000	0.000
73	A	82	VAL	0	-0.031	-0.001	16.959	0.002	0.002	0.000	0.000	0.000	0.000
74	A	83	PRO	0	0.068	0.035	19.986	0.003	0.003	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.031	0.019	22.929	0.015	0.015	0.000	0.000	0.000	0.000
76	A	85	LEU	0	-0.028	-0.011	19.467	0.009	0.009	0.000	0.000	0.000	0.000
77	A	86	GLN	0	0.026	0.005	19.195	0.009	0.009	0.000	0.000	0.000	0.000
78	A	87	GLY	0	0.021	0.029	22.333	0.018	0.018	0.000	0.000	0.000	0.000
79	A	88	ALA	0	0.033	0.015	25.325	0.014	0.014	0.000	0.000	0.000	0.000
80	A	89	LEU	0	-0.039	-0.019	19.635	0.012	0.012	0.000	0.000	0.000	0.000
81	A	90	THR	0	-0.035	-0.035	23.999	0.016	0.016	0.000	0.000	0.000	0.000
82	A	91	MET	0	-0.055	-0.017	25.913	0.019	0.019	0.000	0.000	0.000	0.000
83	A	92	LYS	1	0.855	0.936	25.973	0.180	0.180	0.000	0.000	0.000	0.000
84	A	93	GLN	0	0.002	0.013	24.878	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.060	-0.033	27.553	0.011	0.011	0.000	0.000	0.000	0.000
86	A	95	ASN	0	0.058	0.039	29.689	0.012	0.012	0.000	0.000	0.000	0.000
87	A	96	PRO	0	0.060	0.020	31.877	0.000	0.000	0.000	0.000	0.000	0.000
88	A	97	SER	0	-0.049	-0.024	33.801	0.002	0.002	0.000	0.000	0.000	0.000
89	A	98	LYS	1	0.856	0.914	30.713	0.071	0.071	0.000	0.000	0.000	0.000
90	A	99	ARG	1	0.869	0.923	32.295	0.104	0.104	0.000	0.000	0.000	0.000
91	A	100	LEU	0	0.048	0.021	33.500	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.855	-0.905	29.138	-0.112	-0.112	0.000	0.000	0.000	0.000
93	A	102	HIS	0	-0.019	-0.027	28.615	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	103	LEU	0	0.036	0.021	29.828	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	104	GLN	0	-0.013	0.006	32.195	0.003	0.003	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.824	0.868	26.163	0.112	0.112	0.000	0.000	0.000	0.000
97	A	106	ALA	0	0.018	0.016	27.659	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	107	ARG	1	0.791	0.849	28.954	0.092	0.092	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.832	-0.894	28.186	-0.119	-0.119	0.000	0.000	0.000	0.000
100	A	109	HIS	0	0.020	0.014	22.403	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	110	PHE	0	0.033	0.003	26.537	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	111	VAL	0	-0.015	-0.009	29.059	0.002	0.002	0.000	0.000	0.000	0.000
103	A	112	HIS	0	0.013	0.029	22.642	0.015	0.015	0.000	0.000	0.000	0.000
104	A	113	PHE	0	-0.005	-0.009	25.118	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	114	LEU	0	-0.034	-0.023	26.868	0.002	0.002	0.000	0.000	0.000	0.000
106	A	115	THR	0	-0.081	-0.046	29.140	0.004	0.004	0.000	0.000	0.000	0.000
107	A	116	GLN	0	0.010	-0.007	24.213	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	117	CYS	0	-0.033	0.013	26.184	0.005	0.005	0.000	0.000	0.000	0.000
109	A	118	HIS	0	0.021	0.006	26.547	0.005	0.005	0.000	0.000	0.000	0.000
110	A	120	TYR	0	0.004	0.010	30.937	0.008	0.008	0.000	0.000	0.000	0.000
111	A	121	HIS	1	0.934	0.969	33.420	0.129	0.129	0.000	0.000	0.000	0.000
112	A	145	ALA	0	0.009	-0.008	70.590	0.000	0.000	0.000	0.000	0.000	0.000
113	A	146	TYR	0	0.063	0.022	67.443	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	147	PRO	0	0.026	0.027	65.773	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	148	ASN	0	0.041	0.005	64.036	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	149	LEU	0	0.045	0.021	63.007	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	150	VAL	0	0.060	0.033	60.942	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	151	ALA	0	0.022	0.030	59.391	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	152	MET	0	-0.044	-0.033	58.248	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	153	ALA	0	0.009	0.010	57.923	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	154	SER	0	0.012	-0.008	55.599	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	155	GLN	0	0.013	0.007	53.877	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	156	ARG	1	0.852	0.927	53.124	0.050	0.050	0.000	0.000	0.000	0.000
124	A	157	GLN	0	-0.012	-0.013	51.893	0.000	0.000	0.000	0.000	0.000	0.000
125	A	158	ALA	0	0.070	0.038	49.591	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	159	LYS	1	0.912	0.958	47.923	0.062	0.062	0.000	0.000	0.000	0.000
127	A	160	ILE	0	0.016	0.005	46.812	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	161	GLU	-1	-0.810	-0.902	46.123	-0.075	-0.075	0.000	0.000	0.000	0.000
129	A	162	ARG	1	0.981	0.999	42.627	0.080	0.080	0.000	0.000	0.000	0.000
130	A	163	TYR	0	-0.010	-0.002	42.032	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	164	LYS	1	0.883	0.942	41.451	0.073	0.073	0.000	0.000	0.000	0.000
132	A	165	GLN	0	0.003	0.000	40.131	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	166	LYS	1	0.919	0.962	35.178	0.125	0.125	0.000	0.000	0.000	0.000
134	A	167	LYS	1	0.843	0.900	36.579	0.091	0.091	0.000	0.000	0.000	0.000
135	A	168	GLU	-1	-0.783	-0.898	36.845	-0.106	-0.106	0.000	0.000	0.000	0.000
136	A	169	VAL	0	-0.010	0.003	32.745	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	170	GLU	-1	-0.796	-0.871	32.352	-0.166	-0.166	0.000	0.000	0.000	0.000
138	A	171	HIS	0	-0.015	0.004	31.974	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	172	ARG	1	0.839	0.897	32.197	0.133	0.133	0.000	0.000	0.000	0.000
140	A	173	LEU	0	0.022	0.004	27.835	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	174	SER	0	-0.075	-0.046	27.847	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	175	ALA	0	-0.018	-0.011	28.372	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	176	LEU	0	-0.011	-0.002	27.008	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	177	LYS	1	0.798	0.896	21.346	0.316	0.316	0.000	0.000	0.000	0.000
145	A	178	SER	0	0.009	0.001	22.620	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	179	ALA	0	0.048	0.040	22.194	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	180	VAL	0	0.000	-0.007	21.470	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	181	GLU	-1	-0.776	-0.872	18.370	-0.416	-0.416	0.000	0.000	0.000	0.000
149	A	182	SER	0	-0.062	-0.032	17.339	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	183	GLY	0	-0.034	-0.013	18.666	0.001	0.001	0.000	0.000	0.000	0.000
151	A	184	GLN	0	-0.045	-0.027	19.534	0.023	0.023	0.000	0.000	0.000	0.000
152	A	185	ALA	0	-0.047	-0.013	22.948	0.024	0.024	0.000	0.000	0.000	0.000
153	A	186	ASP	-1	-0.781	-0.875	24.359	-0.173	-0.173	0.000	0.000	0.000	0.000
154	A	187	ASP	-1	-0.787	-0.881	24.202	-0.224	-0.224	0.000	0.000	0.000	0.000
155	A	188	GLU	-1	-0.820	-0.876	26.029	-0.137	-0.137	0.000	0.000	0.000	0.000
156	A	189	ARG	1	0.771	0.837	27.569	0.147	0.147	0.000	0.000	0.000	0.000
157	A	190	VAL	0	-0.038	-0.015	21.888	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	191	ARG	1	0.839	0.905	24.974	0.174	0.174	0.000	0.000	0.000	0.000
159	A	192	GLU	-1	-0.822	-0.884	26.624	-0.150	-0.150	0.000	0.000	0.000	0.000
160	A	193	TYR	0	-0.053	-0.033	22.331	0.013	0.013	0.000	0.000	0.000	0.000
161	A	194	HIS	0	0.040	0.014	20.729	0.002	0.002	0.000	0.000	0.000	0.000
162	A	195	LEU	0	0.042	0.025	25.168	0.004	0.004	0.000	0.000	0.000	0.000
163	A	196	LEU	0	-0.061	-0.028	28.250	0.012	0.012	0.000	0.000	0.000	0.000
164	A	197	HIS	0	0.007	-0.016	24.883	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	198	LEU	0	-0.004	0.010	24.379	0.007	0.007	0.000	0.000	0.000	0.000
166	A	199	ARG	1	0.888	0.935	27.963	0.144	0.144	0.000	0.000	0.000	0.000
167	A	200	ARG	1	0.830	0.896	28.509	0.193	0.193	0.000	0.000	0.000	0.000
168	A	201	TRP	0	0.070	0.017	24.756	0.009	0.009	0.000	0.000	0.000	0.000
169	A	202	ILE	0	-0.008	0.016	29.497	0.005	0.005	0.000	0.000	0.000	0.000
170	A	203	ALA	0	-0.049	-0.010	32.309	0.006	0.006	0.000	0.000	0.000	0.000
171	A	204	VAL	0	0.070	0.033	30.172	0.004	0.004	0.000	0.000	0.000	0.000
172	A	205	SER	0	0.008	-0.015	29.813	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	206	LEU	0	-0.052	-0.022	31.913	0.007	0.007	0.000	0.000	0.000	0.000
174	A	207	GLU	-1	-0.942	-0.974	35.354	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	208	GLU	-1	-0.860	-0.930	31.192	-0.137	-0.137	0.000	0.000	0.000	0.000
176	A	209	LEU	0	-0.032	-0.020	32.697	0.006	0.006	0.000	0.000	0.000	0.000
177	A	210	GLU	-1	-0.977	-0.976	35.498	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	211	SER	0	-0.013	-0.020	36.714	0.007	0.007	0.000	0.000	0.000	0.000
179	A	212	ILE	0	-0.017	-0.017	32.099	0.005	0.005	0.000	0.000	0.000	0.000
180	A	213	ASP	-1	-0.754	-0.841	36.496	-0.088	-0.088	0.000	0.000	0.000	0.000
181	A	214	GLN	0	-0.063	-0.028	39.249	0.004	0.004	0.000	0.000	0.000	0.000
182	A	215	GLU	-1	-0.791	-0.861	37.093	-0.090	-0.090	0.000	0.000	0.000	0.000
183	A	216	ILE	0	-0.021	-0.025	35.053	0.005	0.005	0.000	0.000	0.000	0.000
184	A	217	LYS	1	0.909	0.957	39.227	0.063	0.063	0.000	0.000	0.000	0.000
185	A	218	ILE	0	0.041	0.029	42.952	0.003	0.003	0.000	0.000	0.000	0.000
186	A	219	LEU	0	-0.035	-0.015	37.975	0.003	0.003	0.000	0.000	0.000	0.000
187	A	220	LYS	1	0.868	0.929	37.713	0.071	0.071	0.000	0.000	0.000	0.000
188	A	221	GLU	-1	-0.929	-0.945	43.006	-0.049	-0.049	0.000	0.000	0.000	0.000
189	A	222	LYS	1	0.847	0.923	44.287	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)