FMO DATABASE

FMODB ID: G58L1

Calculation Name: 3NAS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NAS

Chain ID: A

ChEMBL ID:

UniProt ID: O06995

Base Structure: X-ray

Registration Date: 2023-09-22

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2284472.838499
FMO2-HF: Nuclear repulsion	2203006.906245
FMO2-HF: Total energy	-81465.932254
FMO2-MP2: Total energy	-81703.660977

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:1:LEU)

Summations of interaction energy for fragment #1(A:1: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.
-20.884	-2.961	8.84	-8.727	-18.034	-0.08

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.025

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	3	ALA	0	0.011	0.000	3.201	-3.221	-0.133	-0.022	-1.539	-1.527	0.001
4	A	4	VAL	0	-0.003	0.009	3.205	-1.321	-0.233	0.094	-0.341	-0.841	-0.002
5	A	5	ILE	0	-0.042	-0.020	5.181	0.185	0.215	-0.001	-0.001	-0.028	0.000
6	A	6	PHE	0	0.019	0.007	8.363	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.698	-0.817	11.000	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.067	-0.072	14.330	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.817	-0.882	17.393	-0.175	-0.175	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.005	0.039	17.939	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.044	-0.019	12.659	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.043	-0.043	13.710	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.021	-0.004	16.837	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.821	-0.915	20.543	-0.209	-0.209	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.062	-0.076	22.503	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.031	0.021	24.061	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.707	-0.808	25.790	-0.124	-0.124	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.061	-0.051	24.802	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.016	-0.017	26.426	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.031	-0.007	30.073	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.013	-0.017	31.120	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.017	-0.002	33.089	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	TRP	0	-0.011	-0.015	33.450	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.887	0.947	36.139	0.092	0.092	0.000	0.000	0.000	0.000
25	A	25	HIS	1	0.844	0.914	36.016	0.087	0.087	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.048	-0.016	38.552	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.061	0.032	40.794	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.776	-0.857	40.572	-0.075	-0.075	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.044	-0.016	41.664	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.051	-0.015	44.665	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.955	-0.969	46.881	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.087	-0.046	44.158	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.044	-0.021	43.594	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.012	-0.011	35.145	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.841	-0.933	37.474	-0.099	-0.099	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.870	0.872	30.139	0.137	0.137	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.794	-0.843	33.799	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.004	-0.012	35.481	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.000	-0.010	30.696	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.927	-0.976	30.894	-0.150	-0.150	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.805	0.877	32.031	0.097	0.097	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.044	-0.017	34.317	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.876	0.962	27.789	0.158	0.158	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.005	-0.003	29.168	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.027	0.011	29.895	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.037	0.020	33.096	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.836	0.891	34.132	0.055	0.055	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.724	-0.881	35.500	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.922	-0.958	36.821	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.001	-0.011	35.296	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.014	-0.009	37.786	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.780	-0.875	40.571	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.014	-0.006	40.105	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.043	-0.021	38.317	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.009	-0.009	42.516	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.016	0.017	45.062	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.065	-0.014	44.188	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.006	0.009	46.384	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.013	0.004	48.523	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.058	-0.049	48.796	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.803	-0.875	47.963	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.031	-0.048	49.138	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.790	0.894	51.627	0.048	0.048	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.012	0.023	48.634	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.001	-0.038	50.432	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.049	0.005	45.833	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.004	0.001	46.535	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.778	-0.863	46.822	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.827	0.895	44.150	0.044	0.044	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.063	-0.038	41.689	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.853	-0.936	41.957	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.014	0.000	42.404	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.058	-0.009	38.258	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.085	-0.030	37.723	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.905	0.929	38.263	0.049	0.049	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.864	0.966	32.532	0.090	0.090	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.025	0.000	32.624	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.969	0.988	33.890	0.043	0.043	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.889	-0.952	35.532	-0.077	-0.077	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.026	0.008	25.894	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.019	-0.001	29.101	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.029	-0.021	31.472	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.031	-0.019	30.862	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.031	0.026	25.628	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.145	-0.090	28.088	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.856	0.920	30.605	0.083	0.083	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.012	0.022	24.213	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.031	-0.047	26.860	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.044	0.004	23.271	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.944	-0.936	23.030	-0.147	-0.147	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.856	-0.909	24.270	-0.148	-0.148	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.065	-0.015	16.939	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.007	0.016	17.134	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.038	0.006	17.617	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.004	0.006	14.776	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.023	0.019	12.743	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.059	0.031	12.870	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.803	0.879	11.262	0.641	0.641	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.026	0.021	6.930	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.024	0.012	9.364	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.037	-0.013	10.987	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.000	-0.010	8.643	0.026	0.026	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.073	0.033	4.611	-0.116	-0.033	-0.001	-0.006	-0.076	0.000
104	A	104	LYS	1	0.805	0.926	7.864	0.210	0.210	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.095	-0.035	10.739	0.139	0.139	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.856	-0.934	6.250	-1.403	-1.403	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.177	-0.086	8.093	0.135	0.135	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.019	0.001	3.174	-0.562	0.240	0.078	-0.161	-0.718	0.000
109	A	109	LYS	1	0.845	0.922	5.987	-0.897	-0.897	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.042	0.032	6.816	-0.158	-0.158	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.018	0.003	9.241	0.116	0.116	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.060	-0.031	11.057	-0.076	-0.076	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.002	-0.014	13.015	0.054	0.054	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.042	0.025	14.571	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.021	0.007	17.800	0.026	0.026	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.034	-0.013	21.112	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	ARG	1	1.015	0.991	22.365	0.040	0.040	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.033	-0.028	24.838	0.015	0.015	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.093	0.068	19.532	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.073	0.041	21.197	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.864	0.921	22.150	0.034	0.034	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.004	-0.003	21.564	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.090	0.042	16.633	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.868	0.939	20.640	0.035	0.035	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.834	0.930	23.571	0.079	0.079	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.017	0.017	20.026	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.066	-0.026	21.541	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.088	0.034	16.147	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.079	-0.034	17.090	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.886	-0.943	18.151	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.849	-0.946	13.527	-0.199	-0.199	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.021	-0.011	12.483	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.015	-0.009	12.521	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.012	0.005	12.959	0.051	0.051	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.049	-0.028	14.259	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.006	0.007	14.971	0.027	0.027	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.967	-0.969	17.753	0.028	0.028	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.054	-0.025	21.431	0.012	0.012	0.000	0.000	0.000	0.000
139	A	148	PRO	0	-0.025	-0.037	17.863	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.882	-0.942	15.891	0.064	0.064	0.000	0.000	0.000	0.000
141	A	150	ILE	0	0.005	0.006	15.726	0.030	0.030	0.000	0.000	0.000	0.000
142	A	151	PHE	0	0.065	0.017	10.942	0.018	0.018	0.000	0.000	0.000	0.000
143	A	152	LEU	0	0.019	0.017	12.155	0.043	0.043	0.000	0.000	0.000	0.000
144	A	153	THR	0	0.010	0.004	13.733	0.054	0.054	0.000	0.000	0.000	0.000
145	A	154	ALA	0	0.018	0.007	11.636	0.039	0.039	0.000	0.000	0.000	0.000
146	A	155	ALA	0	0.007	0.005	9.643	0.015	0.015	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.001	0.009	10.730	0.120	0.120	0.000	0.000	0.000	0.000
148	A	157	MET	0	-0.075	-0.038	14.044	0.033	0.033	0.000	0.000	0.000	0.000
149	A	158	LEU	0	-0.010	0.002	9.048	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	159	ASP	-1	-0.989	-0.981	11.193	0.883	0.883	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.030	-0.027	7.019	0.281	0.281	0.000	0.000	0.000	0.000
152	A	161	SER	0	-0.013	-0.012	7.198	-0.474	-0.474	0.000	0.000	0.000	0.000
153	A	162	PRO	0	0.093	0.028	7.012	0.132	0.132	0.000	0.000	0.000	0.000
154	A	163	ALA	0	0.022	0.019	6.879	-0.189	-0.189	0.000	0.000	0.000	0.000
155	A	164	ASP	-1	-0.873	-0.922	3.697	8.361	9.115	0.020	-0.239	-0.535	-0.001
156	A	165	CYS	0	-0.045	-0.021	2.508	-3.284	-0.997	1.478	-1.684	-2.082	-0.021
157	A	166	ALA	0	0.020	0.021	2.878	-1.007	-0.223	0.249	-0.218	-0.815	-0.001
158	A	167	ALA	0	-0.006	-0.007	4.175	0.155	0.173	0.000	-0.003	-0.015	0.000
159	A	168	ILE	0	-0.029	-0.011	7.169	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	169	GLU	-1	-0.836	-0.931	9.797	-0.181	-0.181	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.875	-0.954	13.404	-0.289	-0.289	0.000	0.000	0.000	0.000
162	A	171	ALA	0	-0.025	-0.001	16.837	0.025	0.025	0.000	0.000	0.000	0.000
163	A	172	GLU	-1	-0.949	-0.982	17.799	-0.206	-0.206	0.000	0.000	0.000	0.000
164	A	173	ALA	0	-0.041	-0.028	18.729	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	174	GLY	0	0.073	0.038	16.355	0.011	0.011	0.000	0.000	0.000	0.000
166	A	175	ILE	0	0.037	0.019	13.982	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	176	SER	0	-0.007	0.004	14.672	0.001	0.001	0.000	0.000	0.000	0.000
168	A	177	ALA	0	-0.032	-0.011	15.902	0.022	0.022	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.017	0.017	9.716	0.032	0.032	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.846	0.911	10.846	0.422	0.422	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.043	-0.027	13.460	0.049	0.049	0.000	0.000	0.000	0.000
172	A	181	ALA	0	-0.086	-0.048	12.742	0.049	0.049	0.000	0.000	0.000	0.000
173	A	182	GLY	0	-0.047	-0.031	11.829	0.068	0.068	0.000	0.000	0.000	0.000
174	A	183	MET	0	-0.096	-0.025	7.522	0.060	0.060	0.000	0.000	0.000	0.000
175	A	184	PHE	0	-0.002	-0.002	4.575	-0.260	-0.121	-0.001	-0.005	-0.133	0.000
176	A	185	ALA	0	0.004	-0.020	6.955	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	186	VAL	0	-0.017	-0.017	7.066	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	187	GLY	0	0.026	0.016	9.915	0.084	0.084	0.000	0.000	0.000	0.000
179	A	188	VAL	0	-0.025	-0.022	13.546	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	196	GLY	0	-0.014	-0.017	18.139	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	197	ALA	0	0.002	0.001	13.042	0.016	0.016	0.000	0.000	0.000	0.000
182	A	198	ASP	-1	-0.832	-0.883	9.746	-0.541	-0.541	0.000	0.000	0.000	0.000
183	A	199	LEU	0	0.010	0.006	9.073	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	200	VAL	0	-0.022	-0.008	11.620	0.030	0.030	0.000	0.000	0.000	0.000
185	A	201	VAL	0	-0.028	-0.007	11.758	0.002	0.002	0.000	0.000	0.000	0.000
186	A	202	ARG	1	0.918	0.970	14.633	0.369	0.369	0.000	0.000	0.000	0.000
187	A	203	GLN	0	-0.044	-0.041	17.189	0.056	0.056	0.000	0.000	0.000	0.000
188	A	204	THR	0	0.088	0.024	14.281	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	205	SER	0	-0.069	-0.032	13.696	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	206	ASP	-1	-0.854	-0.926	14.173	-0.461	-0.461	0.000	0.000	0.000	0.000
191	A	207	LEU	0	-0.016	0.001	8.973	-0.081	-0.081	0.000	0.000	0.000	0.000
192	A	208	THR	0	-0.022	-0.003	9.580	0.014	0.014	0.000	0.000	0.000	0.000
193	A	209	LEU	0	0.031	0.011	3.492	-0.335	-0.068	0.013	-0.048	-0.231	0.000
194	A	210	GLU	-1	-0.770	-0.872	5.295	-1.315	-1.315	0.000	0.000	0.000	0.000
195	A	211	LEU	0	0.001	0.007	7.561	-0.129	-0.129	0.000	0.000	0.000	0.000
196	A	212	LEU	0	0.008	-0.006	3.394	-0.485	-0.068	0.022	-0.083	-0.356	0.000
197	A	213	HIS	0	-0.048	-0.027	2.728	-4.109	-2.107	1.277	-0.943	-2.336	-0.011
198	A	214	GLU	-1	-0.918	-0.956	4.049	-1.286	-1.193	0.000	0.010	-0.102	0.000
199	A	215	GLU	-1	-0.921	-0.978	7.183	-0.869	-0.869	0.000	0.000	0.000	0.000
200	A	216	TRP	0	-0.019	-0.003	2.520	-9.469	-3.528	5.635	-3.463	-8.113	-0.045
201	A	217	GLU	-1	-0.937	-0.982	5.037	-1.960	-1.830	-0.001	-0.003	-0.126	0.000
202	A	218	GLN	0	-0.055	-0.035	6.670	0.645	0.645	0.000	0.000	0.000	0.000
203	A	219	TYR	0	-0.104	-0.090	6.324	0.251	0.251	0.000	0.000	0.000	0.000
204	A	220	ARG	1	0.925	0.960	5.875	0.250	0.250	0.000	0.000	0.000	0.000
205	A	221	ILE	0	0.026	0.039	8.963	0.328	0.328	0.000	0.000	0.000	0.000
206	A	222	ARG	1	0.802	0.946	11.404	0.819	0.819	0.000	0.000	0.000	0.000
207	A	223	GLU	-1	-0.920	-0.947	10.377	-0.134	-0.134	0.000	0.000	0.000	0.000

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