FMO DATABASE

FMODB ID: 7G1MK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2054025.623366
FMO2-HF: Nuclear repulsion	1977024.755829
FMO2-HF: Total energy	-77000.867538
FMO2-MP2: Total energy	-77226.019378

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.
-1.263	0.654	-0.001	-0.786	-1.13	0.004

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 : 0.022 / 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	12	ARG	1	0.977	0.992	3.552	2.099	4.016	-0.001	-0.786	-1.130	0.004
4	A	13	LEU	0	0.076	0.045	5.719	0.223	0.223	0.000	0.000	0.000	0.000
5	A	14	PRO	0	-0.019	-0.009	8.654	0.062	0.062	0.000	0.000	0.000	0.000
6	A	15	GLU	-1	-0.850	-0.928	5.214	-4.408	-4.408	0.000	0.000	0.000	0.000
7	A	16	LEU	0	-0.008	0.004	8.021	0.221	0.221	0.000	0.000	0.000	0.000
8	A	17	PHE	0	0.037	0.017	10.614	0.174	0.174	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.776	-0.865	12.854	-0.474	-0.474	0.000	0.000	0.000	0.000
10	A	19	THR	0	-0.034	-0.015	10.649	0.117	0.117	0.000	0.000	0.000	0.000
11	A	20	SER	0	-0.004	-0.015	13.378	0.118	0.118	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.839	0.922	15.754	0.412	0.412	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.813	0.885	16.221	0.572	0.572	0.000	0.000	0.000	0.000
14	A	23	LEU	0	-0.008	-0.008	15.279	0.044	0.044	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.022	-0.002	18.600	0.040	0.040	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.840	-0.927	21.477	-0.292	-0.292	0.000	0.000	0.000	0.000
17	A	26	ASP	-1	-0.833	-0.900	20.248	-0.255	-0.255	0.000	0.000	0.000	0.000
18	A	27	VAL	0	-0.037	-0.023	22.317	0.029	0.029	0.000	0.000	0.000	0.000
19	A	28	GLU	-1	-0.985	-1.010	24.714	-0.183	-0.183	0.000	0.000	0.000	0.000
20	A	29	VAL	0	-0.045	-0.009	25.922	0.015	0.015	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.042	-0.006	26.312	0.012	0.012	0.000	0.000	0.000	0.000
22	A	31	THR	0	-0.014	-0.003	28.320	0.007	0.007	0.000	0.000	0.000	0.000
23	A	32	GLU	-1	-0.928	-0.965	27.531	-0.125	-0.125	0.000	0.000	0.000	0.000
24	A	33	PRO	0	0.052	0.017	31.541	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	34	THR	0	0.085	0.042	29.336	0.000	0.000	0.000	0.000	0.000	0.000
26	A	35	GLY	0	-0.002	0.004	28.707	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.046	-0.033	28.362	0.009	0.009	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.842	0.894	22.998	0.097	0.097	0.000	0.000	0.000	0.000
29	A	38	THR	0	0.049	0.025	23.382	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	39	ILE	0	0.018	0.019	22.664	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	40	GLN	0	0.008	-0.024	23.321	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.828	-0.863	19.970	-0.141	-0.141	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.831	0.895	18.698	0.220	0.220	0.000	0.000	0.000	0.000
34	A	43	VAL	0	-0.004	0.002	18.973	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	44	SER	0	-0.004	-0.022	20.079	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.963	0.993	11.104	0.544	0.544	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.011	-0.002	15.398	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	47	LEU	0	0.002	-0.003	16.900	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.940	-0.954	12.860	-0.321	-0.321	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.028	-0.033	10.607	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.006	0.000	12.982	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.948	-0.947	15.674	-0.206	-0.206	0.000	0.000	0.000	0.000
43	A	52	LYS	1	0.932	0.969	8.068	0.384	0.384	0.000	0.000	0.000	0.000
44	A	53	ALA	0	0.001	-0.018	11.680	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	54	ALA	0	0.038	0.014	12.632	0.025	0.025	0.000	0.000	0.000	0.000
46	A	55	GLY	0	0.020	0.011	14.062	0.034	0.034	0.000	0.000	0.000	0.000
47	A	56	MET	0	-0.081	-0.051	6.308	0.005	0.005	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.013	-0.013	12.166	0.020	0.020	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.039	-0.013	15.116	0.042	0.042	0.000	0.000	0.000	0.000
50	A	59	GLN	0	-0.080	-0.029	12.544	0.035	0.035	0.000	0.000	0.000	0.000
51	A	60	LEU	0	-0.079	-0.045	11.612	0.015	0.015	0.000	0.000	0.000	0.000
52	A	61	ASP	-1	-0.842	-0.886	15.417	-0.134	-0.134	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.009	-0.017	15.447	0.007	0.007	0.000	0.000	0.000	0.000
54	A	63	PHE	0	-0.048	-0.041	19.308	0.005	0.005	0.000	0.000	0.000	0.000
55	A	64	SER	0	-0.012	-0.003	22.705	0.015	0.015	0.000	0.000	0.000	0.000
56	A	65	ARG	1	0.806	0.878	24.405	0.115	0.115	0.000	0.000	0.000	0.000
57	A	66	ASN	0	-0.004	0.029	27.545	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.973	-1.020	29.403	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	68	ASP	-1	-0.842	-0.892	28.367	-0.126	-0.126	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.025	-0.008	27.088	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.935	-0.993	27.603	-0.144	-0.144	0.000	0.000	0.000	0.000
62	A	71	GLU	-1	-0.950	-0.979	27.568	-0.121	-0.121	0.000	0.000	0.000	0.000
63	A	72	ILE	0	-0.032	0.014	21.867	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.049	0.034	19.922	0.002	0.002	0.000	0.000	0.000	0.000
65	A	74	SER	0	0.044	-0.023	21.591	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	75	THR	0	-0.056	-0.035	16.833	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.880	-0.947	16.818	-0.415	-0.415	0.000	0.000	0.000	0.000
68	A	77	LEU	0	-0.007	-0.006	18.760	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	78	LYS	1	0.835	0.909	14.560	0.630	0.630	0.000	0.000	0.000	0.000
70	A	79	TYR	0	-0.001	-0.015	13.508	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.037	0.038	18.324	0.009	0.009	0.000	0.000	0.000	0.000
72	A	81	MET	0	-0.058	-0.016	21.443	0.023	0.023	0.000	0.000	0.000	0.000
73	A	82	VAL	0	-0.014	0.001	16.756	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	83	PRO	0	0.068	0.032	19.935	0.003	0.003	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.033	0.022	22.717	0.016	0.016	0.000	0.000	0.000	0.000
76	A	85	LEU	0	-0.025	-0.006	19.188	0.010	0.010	0.000	0.000	0.000	0.000
77	A	86	GLN	0	0.024	0.005	19.270	0.006	0.006	0.000	0.000	0.000	0.000
78	A	87	GLY	0	0.023	0.032	22.297	0.017	0.017	0.000	0.000	0.000	0.000
79	A	88	ALA	0	0.009	-0.001	24.933	0.013	0.013	0.000	0.000	0.000	0.000
80	A	89	LEU	0	-0.013	-0.008	19.636	0.011	0.011	0.000	0.000	0.000	0.000
81	A	90	THR	0	-0.021	-0.018	24.095	0.015	0.015	0.000	0.000	0.000	0.000
82	A	91	MET	0	-0.064	-0.022	25.760	0.018	0.018	0.000	0.000	0.000	0.000
83	A	92	LYS	1	0.854	0.938	25.808	0.171	0.171	0.000	0.000	0.000	0.000
84	A	93	GLN	0	-0.018	0.007	25.158	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.036	-0.016	27.622	0.010	0.010	0.000	0.000	0.000	0.000
86	A	95	ASN	0	0.042	0.008	29.423	0.010	0.010	0.000	0.000	0.000	0.000
87	A	96	PRO	0	0.068	0.034	31.859	0.001	0.001	0.000	0.000	0.000	0.000
88	A	97	SER	0	-0.030	-0.005	34.000	0.001	0.001	0.000	0.000	0.000	0.000
89	A	98	LYS	1	0.869	0.925	30.838	0.065	0.065	0.000	0.000	0.000	0.000
90	A	99	ARG	1	0.884	0.921	32.422	0.096	0.096	0.000	0.000	0.000	0.000
91	A	100	LEU	0	0.036	0.017	33.492	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.854	-0.921	29.233	-0.102	-0.102	0.000	0.000	0.000	0.000
93	A	102	HIS	0	-0.012	-0.011	28.811	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	103	LEU	0	0.041	0.024	29.937	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	104	GLN	0	-0.007	-0.004	32.128	0.002	0.002	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.827	0.883	26.033	0.103	0.103	0.000	0.000	0.000	0.000
97	A	106	ALA	0	0.001	-0.004	27.735	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	107	ARG	1	0.786	0.843	28.780	0.084	0.084	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.839	-0.901	28.022	-0.110	-0.110	0.000	0.000	0.000	0.000
100	A	109	HIS	0	0.028	0.026	22.655	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	110	PHE	0	0.056	0.023	26.463	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	111	VAL	0	-0.014	-0.003	28.973	0.001	0.001	0.000	0.000	0.000	0.000
103	A	112	HIS	0	0.037	0.039	22.366	0.012	0.012	0.000	0.000	0.000	0.000
104	A	113	PHE	0	-0.011	-0.015	24.893	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	114	LEU	0	-0.004	-0.007	26.645	0.001	0.001	0.000	0.000	0.000	0.000
106	A	115	THR	0	-0.129	-0.063	28.776	0.006	0.006	0.000	0.000	0.000	0.000
107	A	116	GLN	0	0.007	-0.019	23.973	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	117	CYS	0	-0.102	-0.024	26.475	0.009	0.009	0.000	0.000	0.000	0.000
109	A	118	HIS	0	0.041	0.025	26.273	0.005	0.005	0.000	0.000	0.000	0.000
110	A	120	TYR	0	0.026	0.014	31.102	0.008	0.008	0.000	0.000	0.000	0.000
111	A	121	HIS	1	0.909	0.956	33.844	0.116	0.116	0.000	0.000	0.000	0.000
112	A	145	ALA	0	0.011	-0.007	69.916	0.000	0.000	0.000	0.000	0.000	0.000
113	A	146	TYR	0	0.064	0.012	67.338	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	147	PRO	0	0.056	0.055	65.355	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	148	ASN	0	0.034	0.002	63.809	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	149	LEU	0	0.061	0.024	62.910	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	150	VAL	0	0.045	0.032	61.000	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	151	ALA	0	0.034	0.035	59.311	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	152	MET	0	-0.050	-0.033	58.179	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	153	ALA	0	-0.004	-0.001	57.697	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	154	SER	0	0.004	-0.018	55.796	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	155	GLN	0	-0.012	-0.014	53.994	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	156	ARG	1	0.860	0.942	53.246	0.049	0.049	0.000	0.000	0.000	0.000
124	A	157	GLN	0	-0.021	-0.032	51.669	0.000	0.000	0.000	0.000	0.000	0.000
125	A	158	ALA	0	0.077	0.058	49.754	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	159	LYS	1	0.939	0.955	47.722	0.060	0.060	0.000	0.000	0.000	0.000
127	A	160	ILE	0	0.001	0.005	46.857	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	161	GLU	-1	-0.806	-0.896	46.054	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	162	ARG	1	0.967	0.991	42.700	0.076	0.076	0.000	0.000	0.000	0.000
130	A	163	TYR	0	0.006	0.006	41.976	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	164	LYS	1	0.877	0.937	41.347	0.071	0.071	0.000	0.000	0.000	0.000
132	A	165	GLN	0	0.023	0.025	39.843	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	166	LYS	1	0.911	0.964	35.212	0.120	0.120	0.000	0.000	0.000	0.000
134	A	167	LYS	1	0.869	0.915	36.525	0.088	0.088	0.000	0.000	0.000	0.000
135	A	168	GLU	-1	-0.825	-0.921	36.686	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	169	VAL	0	-0.012	-0.009	32.906	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	170	GLU	-1	-0.796	-0.875	32.116	-0.161	-0.161	0.000	0.000	0.000	0.000
138	A	171	HIS	0	-0.002	0.004	31.919	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	172	ARG	1	0.823	0.885	32.070	0.129	0.129	0.000	0.000	0.000	0.000
140	A	173	LEU	0	0.018	-0.006	27.503	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	174	SER	0	-0.064	-0.029	27.640	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	175	ALA	0	-0.015	-0.004	28.541	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	176	LEU	0	-0.016	-0.011	26.957	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	177	LYS	1	0.851	0.935	21.240	0.312	0.312	0.000	0.000	0.000	0.000
145	A	178	SER	0	0.018	0.005	22.582	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	179	ALA	0	0.062	0.035	21.830	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	180	VAL	0	0.000	-0.002	21.243	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	181	GLU	-1	-0.825	-0.905	18.154	-0.422	-0.422	0.000	0.000	0.000	0.000
149	A	182	SER	0	-0.078	-0.039	17.230	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	183	GLY	0	-0.026	0.000	18.440	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	184	GLN	0	-0.055	-0.041	19.530	0.023	0.023	0.000	0.000	0.000	0.000
152	A	185	ALA	0	-0.044	0.000	23.008	0.023	0.023	0.000	0.000	0.000	0.000
153	A	186	ASP	-1	-0.773	-0.864	24.401	-0.163	-0.163	0.000	0.000	0.000	0.000
154	A	187	ASP	-1	-0.802	-0.904	24.503	-0.208	-0.208	0.000	0.000	0.000	0.000
155	A	188	GLU	-1	-0.833	-0.896	26.185	-0.129	-0.129	0.000	0.000	0.000	0.000
156	A	189	ARG	1	0.774	0.840	27.524	0.140	0.140	0.000	0.000	0.000	0.000
157	A	190	VAL	0	-0.023	0.000	21.906	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	191	ARG	1	0.900	0.942	25.005	0.168	0.168	0.000	0.000	0.000	0.000
159	A	192	GLU	-1	-0.829	-0.889	26.546	-0.143	-0.143	0.000	0.000	0.000	0.000
160	A	193	TYR	0	-0.045	-0.037	22.406	0.010	0.010	0.000	0.000	0.000	0.000
161	A	194	HIS	0	0.034	0.006	20.649	0.001	0.001	0.000	0.000	0.000	0.000
162	A	195	LEU	0	0.028	0.025	25.415	0.003	0.003	0.000	0.000	0.000	0.000
163	A	196	LEU	0	-0.060	-0.024	28.529	0.012	0.012	0.000	0.000	0.000	0.000
164	A	197	HIS	0	0.022	-0.004	24.771	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	198	LEU	0	0.022	0.015	24.776	0.005	0.005	0.000	0.000	0.000	0.000
166	A	199	ARG	1	0.934	0.970	28.005	0.136	0.136	0.000	0.000	0.000	0.000
167	A	200	ARG	1	0.838	0.910	28.789	0.185	0.185	0.000	0.000	0.000	0.000
168	A	201	TRP	0	0.081	0.016	24.714	0.008	0.008	0.000	0.000	0.000	0.000
169	A	202	ILE	0	0.007	0.025	29.445	0.004	0.004	0.000	0.000	0.000	0.000
170	A	203	ALA	0	-0.046	-0.018	32.108	0.006	0.006	0.000	0.000	0.000	0.000
171	A	204	VAL	0	0.050	0.029	30.051	0.004	0.004	0.000	0.000	0.000	0.000
172	A	205	SER	0	0.008	-0.019	29.789	0.000	0.000	0.000	0.000	0.000	0.000
173	A	206	LEU	0	-0.061	-0.024	31.945	0.007	0.007	0.000	0.000	0.000	0.000
174	A	207	GLU	-1	-0.950	-0.973	35.566	-0.113	-0.113	0.000	0.000	0.000	0.000
175	A	208	GLU	-1	-0.855	-0.940	31.382	-0.127	-0.127	0.000	0.000	0.000	0.000
176	A	209	LEU	0	-0.045	-0.022	32.664	0.006	0.006	0.000	0.000	0.000	0.000
177	A	210	GLU	-1	-0.973	-0.972	35.489	-0.076	-0.076	0.000	0.000	0.000	0.000
178	A	211	SER	0	-0.014	-0.019	36.580	0.007	0.007	0.000	0.000	0.000	0.000
179	A	212	ILE	0	-0.014	-0.018	32.072	0.005	0.005	0.000	0.000	0.000	0.000
180	A	213	ASP	-1	-0.768	-0.846	36.508	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	214	GLN	0	-0.060	-0.028	39.269	0.004	0.004	0.000	0.000	0.000	0.000
182	A	215	GLU	-1	-0.796	-0.858	37.337	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	216	ILE	0	0.005	-0.012	35.261	0.005	0.005	0.000	0.000	0.000	0.000
184	A	217	LYS	1	0.887	0.945	39.381	0.059	0.059	0.000	0.000	0.000	0.000
185	A	218	ILE	0	0.040	0.025	43.032	0.003	0.003	0.000	0.000	0.000	0.000
186	A	219	LEU	0	-0.025	0.001	38.015	0.003	0.003	0.000	0.000	0.000	0.000
187	A	220	LYS	1	0.824	0.909	38.002	0.066	0.066	0.000	0.000	0.000	0.000
188	A	221	GLU	-1	-0.934	-0.948	43.066	-0.045	-0.045	0.000	0.000	0.000	0.000
189	A	222	LYS	1	0.868	0.933	43.611	0.048	0.048	0.000	0.000	0.000	0.000

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