FMO DATABASE

FMODB ID: N9NJQ

Calculation Name: 1V5X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V5X

Chain ID: A

ChEMBL ID:

UniProt ID: P83825

Base Structure: X-ray

Registration Date: 2023-06-22

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	200
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2188348.839399
FMO2-HF: Nuclear repulsion	2113923.387917
FMO2-HF: Total energy	-74425.451482
FMO2-MP2: Total energy	-74647.287161

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:MET)

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

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.
-11.807	-3.346	12.451	-5.068	-15.843	-0.042

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.009

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	VAL	0	0.020	0.015	2.848	-3.459	0.027	0.385	-1.657	-2.214	-0.007
4	A	4	LYS	1	0.777	0.847	4.797	0.315	0.402	-0.001	-0.010	-0.076	0.000
5	A	5	ILE	0	0.008	0.006	8.261	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	6	CYM	-1	-0.779	-0.798	10.940	0.101	0.101	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.020	-0.038	13.687	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.029	-0.014	14.883	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.021	-0.015	18.292	0.024	0.024	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.799	0.848	21.073	0.161	0.161	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.045	0.023	20.936	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.848	-0.908	20.985	-0.149	-0.149	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.775	-0.872	17.558	-0.203	-0.203	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.012	-0.003	16.657	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.053	0.020	16.481	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.045	-0.002	15.177	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.021	0.002	12.455	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.837	-0.925	12.030	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.027	-0.014	12.677	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.093	-0.053	10.642	0.023	0.023	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.002	0.016	8.296	-0.172	-0.172	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.056	-0.019	7.484	-0.116	-0.116	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.014	-0.004	4.892	0.463	0.463	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.035	-0.019	9.410	0.136	0.136	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.019	0.015	10.939	-0.151	-0.151	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.011	-0.004	13.590	0.065	0.065	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.011	0.002	15.338	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.030	-0.018	18.756	0.019	0.019	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.007	0.000	20.823	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.037	0.028	23.432	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.050	-0.037	25.093	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.047	0.027	28.199	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.021	-0.003	21.731	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.890	0.924	21.514	0.119	0.119	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.768	0.851	18.214	0.151	0.151	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.921	0.985	21.924	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.022	0.018	22.102	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.029	-0.004	25.205	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.060	0.031	26.224	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.800	-0.927	26.886	0.031	0.031	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.028	-0.012	26.860	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.018	-0.019	22.504	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.867	0.946	23.328	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.032	-0.013	25.715	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.022	-0.027	20.977	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.030	0.024	21.574	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.889	-0.933	22.628	0.073	0.073	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.045	-0.018	23.670	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.066	-0.014	17.676	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.029	0.016	18.770	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.019	-0.039	18.882	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.096	-0.049	14.655	0.036	0.036	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.067	0.048	12.699	0.037	0.037	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.056	-0.025	12.993	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.865	0.942	14.351	-0.206	-0.206	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.007	-0.017	13.148	0.032	0.032	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.068	0.027	16.497	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.053	-0.026	16.826	0.021	0.021	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.033	0.009	19.607	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.838	0.885	22.071	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.861	-0.927	24.649	0.038	0.038	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.034	-0.024	26.215	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.042	0.026	28.277	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.044	0.014	28.445	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.923	-0.961	29.506	0.072	0.072	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.881	-0.932	29.356	0.048	0.048	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.013	0.002	24.384	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.016	0.002	26.527	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.890	0.951	28.142	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.013	-0.009	26.713	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.077	-0.020	20.762	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.860	-0.904	25.255	0.100	0.100	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.870	-0.924	27.995	0.055	0.055	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.036	-0.027	24.297	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.750	0.852	24.466	-0.102	-0.102	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.020	-0.002	20.023	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.036	0.004	18.294	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.016	-0.010	15.081	0.031	0.031	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.048	0.035	18.182	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.032	-0.038	14.180	0.066	0.066	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.003	0.009	18.006	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.049	-0.005	15.691	0.027	0.027	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.069	-0.011	20.332	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.930	-0.954	23.201	0.071	0.071	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.751	-0.882	23.430	0.093	0.093	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.027	0.031	25.406	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.049	0.023	25.085	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.844	-0.935	26.103	0.110	0.110	0.000	0.000	0.000	0.000
89	A	89	TRP	0	0.002	-0.016	27.364	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.004	0.005	22.457	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.847	-0.918	24.013	0.204	0.204	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.042	-0.016	26.092	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.017	-0.009	23.137	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.005	-0.005	22.583	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.804	0.900	23.451	-0.140	-0.140	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.087	-0.044	25.305	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.003	-0.004	21.156	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.019	0.006	16.950	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.042	0.035	18.295	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.042	-0.022	12.312	0.058	0.058	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.848	0.926	15.751	-0.157	-0.157	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.020	0.001	15.904	0.032	0.032	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.033	0.006	16.524	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.007	0.020	17.101	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.006	-0.009	14.450	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.936	-0.959	18.632	-0.066	-0.066	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.040	-0.004	19.874	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.061	-0.017	18.400	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.033	0.010	16.190	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.955	0.978	18.188	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.024	0.002	17.995	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.888	-0.935	19.071	0.082	0.082	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.053	0.017	17.737	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.091	-0.034	16.511	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.839	-0.930	17.534	0.157	0.157	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.080	-0.057	19.575	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.012	0.010	19.576	0.035	0.035	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.004	0.009	17.194	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.019	-0.017	14.977	0.076	0.076	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.059	-0.034	11.105	0.114	0.114	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.025	0.038	12.243	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.014	-0.013	11.339	0.088	0.088	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.017	0.014	11.139	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.819	-0.930	12.736	-0.106	-0.106	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.056	0.021	15.099	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.855	0.924	17.268	0.070	0.070	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.875	0.912	21.031	0.136	0.136	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.065	0.056	18.727	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.025	0.015	17.637	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.055	-0.045	18.625	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.003	-0.012	16.955	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.868	-0.898	17.786	-0.201	-0.201	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.013	-0.002	14.604	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.045	-0.033	11.847	0.021	0.021	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.007	0.007	14.664	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.939	0.938	9.671	0.601	0.601	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.000	-0.007	11.697	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.004	0.011	14.123	0.024	0.024	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.105	0.053	10.684	0.038	0.038	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.893	0.952	11.899	0.348	0.348	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.003	0.006	13.409	0.023	0.023	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.064	0.038	13.062	0.018	0.018	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.002	0.005	7.333	0.040	0.040	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.038	-0.017	11.028	0.024	0.024	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.043	-0.037	13.838	0.033	0.033	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.000	0.011	11.987	0.020	0.020	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.779	0.900	12.072	-0.240	-0.240	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.928	0.964	9.289	-0.871	-0.871	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.032	0.014	8.247	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.035	-0.020	6.903	0.460	0.460	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.004	0.006	5.896	-0.399	-0.399	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.068	0.022	7.797	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.030	0.018	10.450	-0.073	-0.073	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.039	-0.018	12.635	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.031	0.009	6.709	-0.064	-0.064	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.014	-0.010	10.015	0.042	0.042	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.049	0.020	9.407	-0.168	-0.168	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.875	-0.932	10.423	-0.708	-0.708	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.026	0.018	11.118	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.031	0.021	5.108	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.835	-0.918	6.988	-1.092	-1.092	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.885	-0.923	8.143	-0.625	-0.625	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.022	-0.004	5.263	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.024	-0.011	2.390	-1.589	-0.665	1.654	-0.395	-2.184	-0.002
165	A	165	ALA	0	0.014	0.017	3.944	-0.317	-0.129	0.000	-0.018	-0.170	0.000
166	A	166	LEU	0	-0.096	-0.057	6.051	0.149	0.149	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.896	0.966	2.735	0.599	1.098	0.275	-0.201	-0.572	0.000
168	A	168	PRO	0	0.022	0.030	2.319	-1.119	-0.316	1.888	-0.478	-2.213	0.000
169	A	169	TYR	0	-0.010	-0.013	2.444	-4.112	-2.016	1.598	-1.637	-2.056	-0.024
170	A	170	ALA	0	-0.004	-0.017	2.935	1.468	2.088	2.329	-1.244	-1.705	-0.003
171	A	171	LEU	0	0.004	0.001	2.326	-1.028	-2.052	3.766	0.857	-3.599	-0.005
172	A	172	ASP	-1	-0.781	-0.900	4.469	-0.511	-0.478	0.000	-0.015	-0.019	0.000
173	A	173	LEU	0	-0.006	-0.007	6.279	-0.126	-0.126	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.055	0.005	9.658	0.079	0.079	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.024	0.005	13.392	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.018	0.002	12.543	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.030	-0.025	11.098	-0.064	-0.064	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.711	-0.809	14.048	-0.180	-0.180	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.888	-0.919	17.498	-0.250	-0.250	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.003	-0.013	20.785	0.018	0.018	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.066	-0.030	20.258	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.020	0.011	19.589	0.021	0.021	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.004	0.009	20.669	0.012	0.012	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.786	0.874	15.109	0.194	0.194	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.002	0.000	17.063	0.015	0.015	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.019	0.002	16.600	-0.057	-0.057	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.941	-0.969	16.267	-0.504	-0.504	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.965	0.983	14.628	0.337	0.337	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.009	-0.004	11.559	-0.133	-0.133	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.984	0.983	11.317	0.185	0.185	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.061	0.032	11.929	-0.097	-0.097	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.008	0.011	7.300	-0.127	-0.127	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.020	-0.019	6.621	-0.442	-0.442	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.025	0.004	8.086	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.718	0.827	8.563	1.035	1.035	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.023	0.003	2.419	-0.922	-0.173	0.557	-0.270	-1.035	-0.001
197	A	197	ALA	0	0.021	0.028	5.622	0.127	0.127	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.018	-0.013	6.909	0.343	0.343	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.145	-0.055	6.731	0.243	0.243	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.945	0.980	5.790	0.272	0.272	0.000	0.000	0.000	0.000

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