FMO DATABASE

FMODB ID: 89G8Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2287301.313169
FMO2-HF: Nuclear repulsion	2205834.417477
FMO2-HF: Total energy	-81466.895692
FMO2-MP2: Total energy	-81704.462763

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.
-21.973	-5.446	16.369	-10.469	-22.431	-0.089

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 : -0.005 / q_NPA : 0.022

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	0.002	-0.006	2.740	-2.648	0.220	0.059	-1.446	-1.481	0.002
4	A	4	VAL	0	-0.004	0.008	2.521	-2.229	-0.647	1.072	-0.726	-1.929	-0.006
5	A	5	ILE	0	-0.032	-0.014	4.607	0.237	0.291	-0.001	-0.011	-0.042	0.000
6	A	6	PHE	0	0.025	0.010	7.904	-0.098	-0.098	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.712	-0.830	10.763	-0.134	-0.134	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.032	-0.051	14.366	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.825	-0.902	17.236	-0.183	-0.183	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.041	0.046	17.705	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.072	-0.029	12.331	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.035	-0.028	13.087	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.022	0.006	16.599	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.798	-0.896	20.438	-0.210	-0.210	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.064	-0.074	22.317	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.031	0.025	24.017	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.762	-0.849	25.711	-0.128	-0.128	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.066	-0.075	24.367	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.021	0.002	26.487	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.016	0.005	29.952	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.026	-0.012	30.782	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.005	0.010	32.782	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	TRP	0	-0.035	-0.023	33.068	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.878	0.938	35.895	0.096	0.096	0.000	0.000	0.000	0.000
25	A	25	HIS	1	0.824	0.896	35.950	0.092	0.092	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.040	-0.017	38.235	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.009	0.012	40.214	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.766	-0.863	40.354	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.063	-0.025	41.185	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.052	-0.020	44.630	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.933	-0.950	46.858	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.055	-0.018	43.647	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.045	-0.027	43.301	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.012	-0.014	35.024	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.853	-0.946	37.452	-0.098	-0.098	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.858	0.885	29.877	0.138	0.138	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.800	-0.861	33.687	-0.108	-0.108	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.018	0.002	35.892	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.026	-0.001	30.496	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.881	-0.924	30.594	-0.148	-0.148	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.833	0.895	31.773	0.094	0.094	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.015	-0.005	33.769	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.802	0.884	26.991	0.150	0.150	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.001	0.008	28.993	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.027	0.008	29.608	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	0.009	32.794	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.815	0.869	34.103	0.061	0.061	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.722	-0.871	35.429	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.868	-0.923	36.513	-0.074	-0.074	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.010	0.015	35.079	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.012	-0.006	37.547	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.801	-0.892	40.226	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.028	-0.026	39.637	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.049	-0.024	37.786	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.007	-0.015	42.046	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.010	0.007	44.562	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.057	-0.015	43.914	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.038	0.028	46.148	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.031	-0.016	48.611	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.043	-0.024	48.189	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.759	-0.847	47.586	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.064	-0.065	48.741	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.778	0.894	51.165	0.049	0.049	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.009	0.018	48.356	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.030	-0.052	50.186	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.036	-0.003	45.287	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.005	0.006	46.059	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.768	-0.856	46.517	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.818	0.881	43.805	0.046	0.046	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.028	-0.021	41.177	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.850	-0.927	41.511	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.005	-0.001	42.080	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.025	0.008	37.906	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.057	-0.014	37.254	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.863	0.918	37.784	0.054	0.054	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.859	0.951	32.264	0.096	0.096	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.016	0.000	32.161	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.930	0.956	33.317	0.050	0.050	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.864	-0.937	34.955	-0.086	-0.086	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.035	0.018	25.422	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.042	-0.027	28.959	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.027	-0.011	31.022	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.032	-0.008	30.055	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.057	0.033	25.063	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.136	-0.091	27.733	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.891	0.933	30.359	0.093	0.093	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.013	0.034	24.072	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.053	-0.053	26.602	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.024	-0.003	22.851	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.899	-0.924	22.425	-0.164	-0.164	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.833	-0.885	23.737	-0.160	-0.160	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.070	-0.023	16.297	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.001	0.015	17.008	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.014	-0.004	16.984	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.022	0.022	14.712	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.046	0.028	12.143	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.046	0.023	12.579	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.737	0.844	11.289	0.639	0.639	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.025	0.022	6.117	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.018	0.009	8.936	-0.089	-0.089	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.021	-0.005	10.919	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.013	-0.012	8.551	0.051	0.051	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.028	0.016	4.296	-0.138	-0.036	-0.001	-0.009	-0.092	0.000
104	A	104	LYS	1	0.770	0.896	7.886	0.274	0.274	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.070	-0.028	10.909	0.146	0.146	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.898	-0.955	6.240	-1.304	-1.304	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.118	-0.058	7.913	0.138	0.138	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.011	0.022	2.700	-0.868	0.141	0.292	-0.206	-1.095	0.000
109	A	109	LYS	1	0.816	0.905	5.810	-0.689	-0.689	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.041	0.024	6.766	-0.210	-0.210	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.028	0.002	8.984	0.135	0.135	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.073	-0.030	10.502	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.035	0.005	12.660	0.054	0.054	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.009	-0.011	14.339	0.020	0.020	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.030	0.009	17.190	0.027	0.027	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.011	0.003	20.361	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.992	0.981	21.932	0.056	0.056	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.036	-0.023	24.071	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.099	0.059	18.921	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.064	0.034	20.539	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.864	0.919	21.465	0.059	0.059	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.017	0.017	21.382	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.102	0.045	16.147	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.825	0.905	20.073	0.076	0.076	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.777	0.888	23.065	0.102	0.102	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.004	0.004	19.292	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.051	-0.024	21.010	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.074	0.039	15.806	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.064	-0.034	16.930	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.841	-0.909	17.369	-0.090	-0.090	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.818	-0.928	13.383	-0.275	-0.275	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.062	-0.021	12.188	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.014	-0.013	12.289	0.017	0.017	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.011	0.013	12.897	0.050	0.050	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.039	-0.032	13.938	-0.055	-0.055	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.008	0.007	14.870	0.027	0.027	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.951	-0.961	17.564	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.078	-0.035	21.081	0.012	0.012	0.000	0.000	0.000	0.000
139	A	148	PRO	0	-0.017	-0.032	18.189	0.002	0.002	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.881	-0.945	16.509	0.021	0.021	0.000	0.000	0.000	0.000
141	A	150	ILE	0	0.029	0.024	15.429	0.024	0.024	0.000	0.000	0.000	0.000
142	A	151	PHE	0	0.071	0.019	10.578	0.008	0.008	0.000	0.000	0.000	0.000
143	A	152	LEU	0	0.010	0.014	11.580	0.033	0.033	0.000	0.000	0.000	0.000
144	A	153	THR	0	-0.005	-0.004	13.484	0.044	0.044	0.000	0.000	0.000	0.000
145	A	154	ALA	0	0.030	0.006	11.424	0.029	0.029	0.000	0.000	0.000	0.000
146	A	155	ALA	0	0.010	0.005	9.452	0.005	0.005	0.000	0.000	0.000	0.000
147	A	156	ALA	0	-0.021	-0.014	10.392	0.100	0.100	0.000	0.000	0.000	0.000
148	A	157	MET	0	-0.078	-0.041	13.726	0.022	0.022	0.000	0.000	0.000	0.000
149	A	158	LEU	0	0.002	0.014	8.531	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	159	ASP	-1	-0.941	-0.966	10.708	0.792	0.792	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.005	0.001	6.720	0.230	0.230	0.000	0.000	0.000	0.000
152	A	161	SER	0	-0.025	-0.038	7.201	-0.472	-0.472	0.000	0.000	0.000	0.000
153	A	162	PRO	0	0.083	0.021	7.007	0.101	0.101	0.000	0.000	0.000	0.000
154	A	163	ALA	0	0.048	0.033	6.746	-0.213	-0.213	0.000	0.000	0.000	0.000
155	A	164	ASP	-1	-0.845	-0.882	3.431	7.863	8.343	0.013	-0.099	-0.394	0.000
156	A	165	CYS	0	-0.053	-0.018	2.582	-4.452	-1.745	1.702	-2.036	-2.373	-0.025
157	A	166	ALA	0	0.014	0.011	2.676	-1.169	-0.293	0.917	-0.391	-1.402	0.000
158	A	167	ALA	0	-0.021	-0.018	3.901	0.126	0.150	0.003	0.024	-0.051	0.000
159	A	168	ILE	0	-0.019	-0.003	6.558	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	169	GLU	-1	-0.808	-0.923	9.592	-0.217	-0.217	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.899	-0.966	13.248	-0.285	-0.285	0.000	0.000	0.000	0.000
162	A	171	ALA	0	0.005	0.014	16.852	0.025	0.025	0.000	0.000	0.000	0.000
163	A	172	GLU	-1	-0.920	-0.964	17.581	-0.215	-0.215	0.000	0.000	0.000	0.000
164	A	173	ALA	0	-0.039	-0.032	18.733	0.002	0.002	0.000	0.000	0.000	0.000
165	A	174	GLY	0	0.036	0.028	16.291	0.018	0.018	0.000	0.000	0.000	0.000
166	A	175	ILE	0	0.022	0.010	13.998	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.003	0.003	14.569	0.001	0.001	0.000	0.000	0.000	0.000
168	A	177	ALA	0	-0.054	-0.011	15.851	0.025	0.025	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.016	0.013	9.675	0.032	0.032	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.829	0.894	10.451	0.381	0.381	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.077	-0.048	13.330	0.052	0.052	0.000	0.000	0.000	0.000
172	A	181	ALA	0	-0.056	-0.029	12.170	0.050	0.050	0.000	0.000	0.000	0.000
173	A	182	GLY	0	-0.037	-0.014	11.657	0.072	0.072	0.000	0.000	0.000	0.000
174	A	183	MET	0	-0.082	-0.021	7.167	0.064	0.064	0.000	0.000	0.000	0.000
175	A	184	PHE	0	0.010	0.001	4.131	-0.310	-0.099	-0.001	-0.021	-0.190	0.000
176	A	185	ALA	0	0.006	-0.007	6.654	-0.061	-0.061	0.000	0.000	0.000	0.000
177	A	186	VAL	0	-0.019	-0.013	6.926	-0.041	-0.041	0.000	0.000	0.000	0.000
178	A	187	GLY	0	0.028	0.016	9.983	0.060	0.060	0.000	0.000	0.000	0.000
179	A	188	VAL	0	-0.063	-0.048	13.460	0.001	0.001	0.000	0.000	0.000	0.000
180	A	196	GLY	0	0.007	-0.007	17.662	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	197	ALA	0	-0.015	-0.009	12.390	0.015	0.015	0.000	0.000	0.000	0.000
182	A	198	ASP	-1	-0.841	-0.890	9.620	-0.486	-0.486	0.000	0.000	0.000	0.000
183	A	199	LEU	0	0.004	0.006	9.114	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	200	VAL	0	-0.018	-0.008	11.486	0.023	0.023	0.000	0.000	0.000	0.000
185	A	201	VAL	0	-0.033	-0.006	11.989	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	202	ARG	1	0.903	0.966	14.809	0.350	0.350	0.000	0.000	0.000	0.000
187	A	203	GLN	0	-0.037	-0.041	16.769	0.055	0.055	0.000	0.000	0.000	0.000
188	A	204	THR	0	0.055	-0.005	13.910	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	205	SER	0	-0.059	-0.027	13.439	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	206	ASP	-1	-0.804	-0.897	13.777	-0.447	-0.447	0.000	0.000	0.000	0.000
191	A	207	LEU	0	-0.011	0.016	9.145	-0.074	-0.074	0.000	0.000	0.000	0.000
192	A	208	THR	0	-0.019	-0.015	9.443	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	209	LEU	0	0.029	0.013	3.463	-0.366	-0.052	0.025	-0.059	-0.281	0.000
194	A	210	GLU	-1	-0.760	-0.856	5.204	-1.206	-1.206	0.000	0.000	0.000	0.000
195	A	211	LEU	0	0.008	0.009	7.382	-0.091	-0.091	0.000	0.000	0.000	0.000
196	A	212	LEU	0	-0.012	-0.013	2.981	-0.566	-0.065	0.060	-0.094	-0.468	0.000
197	A	213	HIS	0	-0.028	-0.026	2.752	-4.854	-2.249	1.237	-1.210	-2.632	-0.014
198	A	214	GLU	-1	-0.941	-0.963	3.970	-1.101	-1.018	0.001	0.033	-0.117	0.000
199	A	215	GLU	-1	-0.815	-0.905	6.886	-0.682	-0.682	0.000	0.000	0.000	0.000
200	A	216	TRP	0	0.004	0.022	2.298	-8.249	-5.265	10.992	-4.212	-9.765	-0.046
201	A	217	GLU	-1	-0.908	-0.966	4.870	-1.025	-0.898	-0.001	-0.006	-0.119	0.000
202	A	218	GLN	0	-0.062	-0.034	6.506	0.623	0.623	0.000	0.000	0.000	0.000
203	A	219	TYR	0	-0.083	-0.075	6.261	0.227	0.227	0.000	0.000	0.000	0.000
204	A	220	ARG	1	0.892	0.934	5.184	-0.064	-0.064	0.000	0.000	0.000	0.000
205	A	221	ILE	0	-0.029	0.000	8.458	0.293	0.293	0.000	0.000	0.000	0.000
206	A	222	ARG	1	0.732	0.853	10.843	0.752	0.752	0.000	0.000	0.000	0.000
207	A	223	GLU	-1	-0.917	-0.907	10.301	0.000	0.000	0.000	0.000	0.000	0.000

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