FMO DATABASE

FMODB ID: 1N52Z

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	OptH
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	-2284828.720168
FMO2-HF: Nuclear repulsion	2203364.515097
FMO2-HF: Total energy	-81464.205071
FMO2-MP2: Total energy	-81702.044756

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.
-24.55	-8.768	12.69	-9.226	-19.245	-0.067

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 : 0.002 / q_NPA : 0.016

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	0.007	-0.001	3.635	-3.461	-0.143	-0.032	-1.744	-1.542	0.004
4	A	4	VAL	0	0.003	0.011	3.418	-1.043	-0.261	0.028	-0.209	-0.601	-0.001
5	A	5	ILE	0	-0.037	-0.019	5.657	0.147	0.147	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.009	0.001	8.666	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.714	-0.837	11.378	-0.093	-0.093	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.072	-0.069	14.629	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.840	-0.918	17.723	-0.113	-0.113	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.003	0.040	18.061	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.027	-0.018	12.633	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.031	-0.038	13.715	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.016	-0.027	16.787	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.802	-0.909	20.485	-0.134	-0.134	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.049	-0.040	22.200	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.048	0.023	23.960	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.702	-0.808	25.732	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.027	-0.018	24.810	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.026	-0.025	26.575	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.027	-0.008	29.984	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.034	-0.029	30.696	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.032	-0.003	33.002	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.020	-0.006	33.274	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.955	0.994	36.053	0.063	0.063	0.000	0.000	0.000	0.000
25	A	25	HIS	1	0.859	0.927	35.580	0.053	0.053	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.057	-0.020	38.549	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.056	0.027	40.708	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.847	-0.913	40.510	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.044	-0.025	42.051	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.048	-0.004	44.548	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.963	-0.979	46.836	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.092	-0.045	44.241	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.045	-0.016	43.549	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.027	-0.011	35.027	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.811	-0.903	37.485	-0.072	-0.072	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.842	0.855	30.296	0.089	0.089	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.863	-0.910	33.730	-0.088	-0.088	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.100	-0.058	35.393	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.010	-0.012	30.553	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.968	-0.998	31.125	-0.106	-0.106	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.932	0.969	31.908	0.071	0.071	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.048	-0.018	34.369	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.942	0.994	27.557	0.126	0.126	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.002	0.001	29.258	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.003	0.026	29.984	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.029	0.014	33.221	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.853	0.898	34.236	0.044	0.044	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.743	-0.897	35.661	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.939	-0.960	37.342	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.006	-0.011	35.465	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.018	-0.010	37.954	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.838	-0.928	40.772	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.006	-0.006	40.240	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.052	-0.027	38.545	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.033	-0.019	42.549	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.033	0.026	45.012	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.079	-0.020	44.058	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.006	-0.005	46.302	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.037	-0.006	48.441	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.079	-0.069	48.942	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.840	-0.925	48.117	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.041	-0.030	49.317	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.856	0.939	51.842	0.035	0.035	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.028	0.034	48.990	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.012	0.007	50.616	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.061	0.012	46.024	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.003	0.002	46.716	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.824	-0.928	47.040	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.966	0.985	44.368	0.035	0.035	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.093	-0.045	42.607	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.880	-0.943	42.191	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.003	0.006	42.574	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.061	-0.011	38.437	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.061	-0.021	37.977	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.903	0.950	38.571	0.031	0.031	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.878	0.972	32.590	0.064	0.064	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.002	-0.009	32.624	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.995	0.991	34.238	0.025	0.025	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.891	-0.948	35.765	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.024	0.004	26.140	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.009	0.010	29.329	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.040	-0.026	31.664	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.021	-0.018	30.777	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.026	0.029	25.981	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.160	-0.100	28.120	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.850	0.920	30.680	0.042	0.042	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	0.016	23.993	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.036	-0.047	26.894	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.040	0.000	23.386	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.946	-0.931	23.127	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.879	-0.936	24.316	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.082	-0.024	16.873	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.006	0.008	17.037	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.030	0.004	17.710	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.006	0.011	14.932	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.026	0.023	12.933	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.058	0.029	13.005	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.800	0.880	11.349	0.325	0.325	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.038	0.031	7.051	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.017	0.007	9.446	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.038	-0.017	10.887	0.042	0.042	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.017	0.011	8.792	0.023	0.023	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.083	0.035	4.906	0.027	0.027	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.835	0.945	7.676	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.085	-0.035	10.948	0.104	0.104	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.873	-0.949	6.535	-0.417	-0.417	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.179	-0.086	7.959	0.143	0.143	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.017	0.002	3.532	-0.255	0.302	0.015	-0.114	-0.458	0.000
109	A	109	LYS	1	0.864	0.939	6.251	-1.057	-1.057	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.057	0.043	6.805	-0.089	-0.089	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.014	-0.002	9.336	0.050	0.050	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.062	-0.034	11.446	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.008	-0.009	13.131	0.033	0.033	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.079	0.057	14.773	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.030	0.006	18.043	0.020	0.020	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.030	-0.012	21.290	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	ARG	1	1.007	0.989	22.653	0.026	0.026	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.055	-0.044	25.167	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.077	0.062	19.950	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.074	0.042	21.615	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.895	0.936	22.601	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.015	0.003	21.635	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.091	0.041	16.932	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.938	0.971	20.747	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.849	0.936	23.612	0.026	0.026	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.025	0.020	19.821	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.058	-0.022	21.600	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.072	0.033	16.577	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.085	-0.037	17.179	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.919	-0.951	18.223	0.069	0.069	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.878	-0.965	13.831	0.032	0.032	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.025	-0.016	12.651	0.024	0.024	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.043	-0.026	12.623	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.003	0.004	13.091	0.024	0.024	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.047	-0.027	14.596	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.003	0.011	15.193	0.017	0.017	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.952	-0.968	17.947	0.035	0.035	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.062	-0.027	21.568	0.004	0.004	0.000	0.000	0.000	0.000
139	A	148	PRO	0	-0.037	-0.040	17.644	0.000	0.000	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.863	-0.952	15.692	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	150	ILE	0	0.001	0.013	15.466	0.026	0.026	0.000	0.000	0.000	0.000
142	A	151	PHE	0	0.045	0.007	10.696	0.023	0.023	0.000	0.000	0.000	0.000
143	A	152	LEU	0	0.006	0.029	12.198	0.030	0.030	0.000	0.000	0.000	0.000
144	A	153	THR	0	0.009	0.005	13.889	0.045	0.045	0.000	0.000	0.000	0.000
145	A	154	ALA	0	0.029	0.009	11.718	0.039	0.039	0.000	0.000	0.000	0.000
146	A	155	ALA	0	0.004	0.004	9.695	0.035	0.035	0.000	0.000	0.000	0.000
147	A	156	ALA	0	-0.002	0.008	11.060	0.103	0.103	0.000	0.000	0.000	0.000
148	A	157	MET	0	-0.076	-0.040	14.330	0.036	0.036	0.000	0.000	0.000	0.000
149	A	158	LEU	0	-0.035	-0.009	8.888	0.005	0.005	0.000	0.000	0.000	0.000
150	A	159	ASP	-1	-0.980	-0.985	11.337	0.668	0.668	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.048	-0.031	7.034	0.253	0.253	0.000	0.000	0.000	0.000
152	A	161	SER	0	0.018	0.004	7.555	-0.204	-0.204	0.000	0.000	0.000	0.000
153	A	162	PRO	0	0.073	0.018	6.968	0.023	0.023	0.000	0.000	0.000	0.000
154	A	163	ALA	0	0.003	0.003	6.671	-0.167	-0.167	0.000	0.000	0.000	0.000
155	A	164	ASP	-1	-0.924	-0.963	3.454	0.720	2.386	0.058	-0.725	-0.999	-0.005
156	A	165	CYS	0	-0.082	-0.038	2.537	-2.730	-0.742	1.437	-1.461	-1.964	-0.017
157	A	166	ALA	0	0.028	0.027	2.896	-1.226	-0.302	0.241	-0.288	-0.877	-0.002
158	A	167	ALA	0	-0.009	-0.006	4.096	0.246	0.268	0.000	-0.006	-0.017	0.000
159	A	168	ILE	0	-0.037	-0.017	6.974	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	169	GLU	-1	-0.871	-0.965	10.031	-0.147	-0.147	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.849	-0.935	13.571	-0.222	-0.222	0.000	0.000	0.000	0.000
162	A	171	ALA	0	-0.010	0.012	16.999	0.015	0.015	0.000	0.000	0.000	0.000
163	A	172	GLU	-1	-0.953	-0.974	17.783	-0.213	-0.213	0.000	0.000	0.000	0.000
164	A	173	ALA	0	-0.031	-0.029	18.603	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	174	GLY	0	0.079	0.043	16.355	0.000	0.000	0.000	0.000	0.000	0.000
166	A	175	ILE	0	0.034	0.012	13.534	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.004	0.011	14.426	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	177	ALA	0	-0.043	-0.020	15.615	0.004	0.004	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.015	0.021	9.473	0.012	0.012	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.831	0.909	10.994	0.532	0.532	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.041	-0.031	13.124	0.017	0.017	0.000	0.000	0.000	0.000
172	A	181	ALA	0	-0.075	-0.053	12.444	0.033	0.033	0.000	0.000	0.000	0.000
173	A	182	GLY	0	-0.051	-0.031	11.685	0.031	0.031	0.000	0.000	0.000	0.000
174	A	183	MET	0	-0.094	-0.026	7.250	0.001	0.001	0.000	0.000	0.000	0.000
175	A	184	PHE	0	0.000	0.006	4.524	-0.209	-0.057	-0.001	-0.006	-0.144	0.000
176	A	185	ALA	0	0.013	-0.005	6.700	0.019	0.019	0.000	0.000	0.000	0.000
177	A	186	VAL	0	-0.004	-0.008	7.020	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	187	GLY	0	0.021	0.014	9.934	0.077	0.077	0.000	0.000	0.000	0.000
179	A	188	VAL	0	-0.031	-0.028	13.247	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	196	GLY	0	-0.016	-0.019	18.017	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	197	ALA	0	-0.002	-0.001	12.928	0.005	0.005	0.000	0.000	0.000	0.000
182	A	198	ASP	-1	-0.825	-0.895	9.720	-0.640	-0.640	0.000	0.000	0.000	0.000
183	A	199	LEU	0	0.015	0.007	8.952	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	200	VAL	0	-0.023	-0.006	11.665	0.037	0.037	0.000	0.000	0.000	0.000
185	A	201	VAL	0	-0.019	0.001	11.828	0.006	0.006	0.000	0.000	0.000	0.000
186	A	202	ARG	1	0.933	0.967	14.623	0.277	0.277	0.000	0.000	0.000	0.000
187	A	203	GLN	0	0.017	0.013	17.309	0.018	0.018	0.000	0.000	0.000	0.000
188	A	204	THR	0	0.084	0.018	14.311	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	205	SER	0	-0.065	-0.040	13.793	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	206	ASP	-1	-0.930	-0.969	14.308	-0.312	-0.312	0.000	0.000	0.000	0.000
191	A	207	LEU	0	-0.027	-0.002	8.627	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	208	THR	0	-0.034	-0.004	9.835	0.024	0.024	0.000	0.000	0.000	0.000
193	A	209	LEU	0	0.026	0.013	3.831	-0.249	-0.065	0.002	-0.030	-0.156	0.000
194	A	210	GLU	-1	-0.801	-0.906	5.498	-0.705	-0.705	0.000	0.000	0.000	0.000
195	A	211	LEU	0	0.008	0.008	7.578	-0.138	-0.138	0.000	0.000	0.000	0.000
196	A	212	LEU	0	0.002	-0.007	3.666	-0.458	-0.122	0.007	-0.055	-0.288	0.000
197	A	213	HIS	0	-0.011	-0.003	2.694	-3.303	-1.371	0.505	-0.689	-1.749	-0.004
198	A	214	GLU	-1	-0.914	-0.952	4.073	-1.318	-1.225	-0.001	0.006	-0.097	0.000
199	A	215	GLU	-1	-0.951	-0.988	7.244	-0.866	-0.866	0.000	0.000	0.000	0.000
200	A	216	TRP	0	-0.025	-0.003	2.323	-8.416	-4.765	10.432	-3.902	-10.181	-0.042
201	A	217	GLU	-1	-0.929	-0.975	5.079	-2.742	-2.565	-0.001	-0.003	-0.172	0.000
202	A	218	GLN	0	-0.042	-0.034	6.688	0.476	0.476	0.000	0.000	0.000	0.000
203	A	219	TYR	0	-0.065	-0.040	6.299	0.223	0.223	0.000	0.000	0.000	0.000
204	A	220	ARG	1	0.921	0.963	5.683	1.136	1.136	0.000	0.000	0.000	0.000
205	A	221	ILE	0	-0.001	0.023	8.560	0.299	0.299	0.000	0.000	0.000	0.000
206	A	222	ARG	1	0.801	0.934	11.420	0.872	0.872	0.000	0.000	0.000	0.000
207	A	223	GLU	-1	-0.932	-0.974	10.628	-0.525	-0.525	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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