FMO DATABASE

FMODB ID: NNNRQ

Calculation Name: 3LYK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LYK

Chain ID: A

ChEMBL ID:

UniProt ID: P45207

Base Structure: X-ray

Registration Date: 2023-09-21

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2237816.271697
FMO2-HF: Nuclear repulsion	2159485.801392
FMO2-HF: Total energy	-78330.470305
FMO2-MP2: Total energy	-78556.238242

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:VAL)

Summations of interaction energy for fragment #1(A:10:VAL)

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.
-7.369	-2.565	0.757	-1.939	-3.623	-0.005

Interaction energy analysis for fragmet #1(A:10:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.008

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	THR	0	-0.002	-0.016	2.728	-2.599	0.324	0.596	-1.402	-2.118	-0.005
4	A	13	LEU	0	-0.035	-0.024	4.454	0.263	0.289	-0.001	-0.008	-0.017	0.000
5	A	14	PHE	0	0.029	0.024	7.452	0.134	0.134	0.000	0.000	0.000	0.000
6	A	15	SER	0	0.010	-0.039	10.342	0.099	0.099	0.000	0.000	0.000	0.000
7	A	16	ASN	0	0.063	-0.001	13.365	0.053	0.053	0.000	0.000	0.000	0.000
8	A	17	LYS	1	0.808	0.884	16.851	0.264	0.264	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.865	-0.912	18.761	-0.215	-0.215	0.000	0.000	0.000	0.000
10	A	19	ASP	-1	-0.736	-0.851	18.718	-0.399	-0.399	0.000	0.000	0.000	0.000
11	A	20	ILE	0	-0.015	-0.002	20.095	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	21	TYR	0	-0.072	-0.068	19.609	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	22	CYS	0	-0.069	-0.020	15.861	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	23	HIS	0	-0.017	0.009	16.480	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	24	GLN	0	0.017	0.005	18.826	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	25	VAL	0	0.016	0.001	13.095	0.004	0.004	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.866	0.948	13.572	0.535	0.535	0.000	0.000	0.000	0.000
18	A	27	ILE	0	-0.009	-0.004	15.544	0.023	0.023	0.000	0.000	0.000	0.000
19	A	28	VAL	0	-0.001	-0.004	16.189	0.022	0.022	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.016	-0.013	10.409	0.006	0.006	0.000	0.000	0.000	0.000
21	A	30	ALA	0	0.008	0.025	13.814	0.028	0.028	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.837	-0.872	15.952	-0.165	-0.165	0.000	0.000	0.000	0.000
23	A	32	LYS	1	0.693	0.834	14.295	0.388	0.388	0.000	0.000	0.000	0.000
24	A	33	GLY	0	-0.003	0.012	14.329	0.012	0.012	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.062	-0.020	9.342	0.055	0.055	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.011	-0.018	7.452	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	36	TYR	0	-0.020	-0.017	6.079	-0.289	-0.289	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.876	-0.912	4.238	-2.129	-1.762	0.001	-0.058	-0.310	0.000
29	A	38	ASN	0	-0.015	-0.032	6.096	-0.264	-0.264	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.036	0.031	7.734	0.172	0.172	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.820	-0.904	9.554	-0.447	-0.447	0.000	0.000	0.000	0.000
32	A	41	VAL	0	-0.012	-0.004	13.074	0.019	0.019	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.826	-0.904	15.615	-0.241	-0.241	0.000	0.000	0.000	0.000
34	A	43	LEU	0	0.000	-0.011	18.690	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	44	GLN	0	-0.105	-0.061	20.761	0.012	0.012	0.000	0.000	0.000	0.000
36	A	45	ALA	0	-0.068	-0.035	21.030	0.022	0.022	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.008	0.013	17.163	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	47	PRO	0	-0.006	0.009	13.270	0.040	0.040	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.886	-0.964	15.065	-0.344	-0.344	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.850	-0.929	9.640	-0.739	-0.739	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.036	-0.017	11.460	-0.107	-0.107	0.000	0.000	0.000	0.000
42	A	51	MET	0	-0.026	-0.004	12.453	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.999	-0.999	12.863	-0.389	-0.389	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.064	-0.025	7.914	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	54	ASN	0	-0.044	-0.042	12.062	0.054	0.054	0.000	0.000	0.000	0.000
46	A	55	PRO	0	0.046	0.035	14.728	0.034	0.034	0.000	0.000	0.000	0.000
47	A	56	TYR	0	-0.079	-0.042	18.094	0.056	0.056	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.025	0.007	16.820	0.028	0.028	0.000	0.000	0.000	0.000
49	A	58	THR	0	-0.042	-0.009	16.243	0.013	0.013	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.003	0.022	13.940	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	60	PRO	0	-0.027	-0.030	13.784	0.062	0.062	0.000	0.000	0.000	0.000
52	A	61	THR	0	-0.027	-0.032	10.332	0.084	0.084	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.041	-0.013	7.918	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.038	0.015	4.721	0.169	0.301	-0.001	-0.008	-0.123	0.000
55	A	64	ASP	-1	-0.754	-0.862	5.070	-3.119	-3.037	-0.001	-0.016	-0.065	0.000
56	A	65	ARG	1	0.823	0.888	2.726	1.055	2.096	0.160	-0.432	-0.769	0.000
57	A	66	ASP	-1	-0.830	-0.895	3.672	-0.222	0.011	0.003	-0.015	-0.221	0.000
58	A	67	LEU	0	-0.064	-0.014	7.252	0.300	0.300	0.000	0.000	0.000	0.000
59	A	68	VAL	0	0.040	0.014	8.429	-0.444	-0.444	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.044	-0.018	10.441	0.233	0.233	0.000	0.000	0.000	0.000
61	A	70	PHE	0	0.057	0.021	12.270	-0.076	-0.076	0.000	0.000	0.000	0.000
62	A	71	ASN	0	0.024	0.006	15.030	0.060	0.060	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.042	0.008	16.914	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	73	ARG	1	0.934	0.969	17.873	0.322	0.322	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.030	-0.012	16.772	0.011	0.011	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.018	0.019	12.807	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	76	MET	0	-0.019	-0.004	15.171	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.794	-0.876	17.466	-0.291	-0.291	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.047	-0.037	9.741	0.128	0.128	0.000	0.000	0.000	0.000
70	A	79	LEU	0	0.000	-0.009	11.543	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.828	-0.920	14.796	-0.257	-0.257	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.925	-0.957	17.596	-0.267	-0.267	0.000	0.000	0.000	0.000
73	A	82	ARG	1	0.804	0.908	7.016	1.216	1.216	0.000	0.000	0.000	0.000
74	A	83	PHE	0	-0.012	-0.012	8.619	0.029	0.029	0.000	0.000	0.000	0.000
75	A	84	PRO	0	0.006	0.007	14.766	0.026	0.026	0.000	0.000	0.000	0.000
76	A	85	HIS	0	-0.039	-0.005	17.703	0.021	0.021	0.000	0.000	0.000	0.000
77	A	86	PRO	0	0.081	0.043	17.636	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	87	PRO	0	-0.011	0.009	20.421	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	88	LEU	0	0.021	0.011	19.684	0.011	0.011	0.000	0.000	0.000	0.000
80	A	89	MET	0	-0.020	-0.001	23.221	0.002	0.002	0.000	0.000	0.000	0.000
81	A	90	GLN	0	0.016	0.013	25.514	0.017	0.017	0.000	0.000	0.000	0.000
82	A	91	VAL	0	0.038	0.018	27.672	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	92	TYR	0	-0.001	0.001	29.055	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	93	PRO	0	0.050	0.013	30.737	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	94	VAL	0	0.009	0.004	31.790	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	95	SER	0	-0.032	-0.025	31.974	0.001	0.001	0.000	0.000	0.000	0.000
87	A	96	ARG	1	0.891	0.949	22.873	0.230	0.230	0.000	0.000	0.000	0.000
88	A	97	ALA	0	-0.007	-0.002	29.439	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	98	LYS	1	0.933	0.966	31.867	0.116	0.116	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.779	-0.895	28.641	-0.175	-0.175	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.841	0.887	24.126	0.251	0.251	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.026	-0.005	28.884	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	102	LEU	0	-0.028	-0.017	31.289	0.003	0.003	0.000	0.000	0.000	0.000
94	A	103	MET	0	0.000	0.011	25.134	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.002	0.004	28.354	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.842	0.898	29.466	0.143	0.143	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.042	0.002	28.572	0.005	0.005	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.884	-0.928	25.784	-0.258	-0.258	0.000	0.000	0.000	0.000
99	A	108	GLN	0	-0.048	-0.043	28.759	0.004	0.004	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.811	-0.887	31.831	-0.143	-0.143	0.000	0.000	0.000	0.000
101	A	110	TRP	0	-0.028	-0.020	31.974	0.007	0.007	0.000	0.000	0.000	0.000
102	A	111	TYR	0	0.030	0.005	24.271	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.026	0.023	29.810	0.000	0.000	0.000	0.000	0.000	0.000
104	A	113	THR	0	-0.033	-0.008	32.096	0.005	0.005	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.023	-0.003	28.015	0.007	0.007	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.042	0.029	29.158	0.002	0.002	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.908	0.957	30.540	0.125	0.125	0.000	0.000	0.000	0.000
108	A	117	ALA	0	-0.061	-0.043	33.338	0.008	0.008	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.839	-0.896	27.846	-0.206	-0.206	0.000	0.000	0.000	0.000
110	A	119	ASN	0	-0.064	-0.045	28.578	0.001	0.001	0.000	0.000	0.000	0.000
111	A	120	GLY	0	0.016	0.033	32.417	0.003	0.003	0.000	0.000	0.000	0.000
112	A	121	THR	0	-0.018	-0.058	36.203	0.004	0.004	0.000	0.000	0.000	0.000
113	A	122	GLU	-1	-0.803	-0.905	38.402	-0.114	-0.114	0.000	0.000	0.000	0.000
114	A	123	LYS	1	0.843	0.938	40.553	0.089	0.089	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.803	-0.866	38.610	-0.119	-0.119	0.000	0.000	0.000	0.000
116	A	125	LYS	1	0.910	0.965	34.635	0.126	0.126	0.000	0.000	0.000	0.000
117	A	126	THR	0	-0.009	-0.034	38.053	0.002	0.002	0.000	0.000	0.000	0.000
118	A	127	SER	0	-0.068	-0.020	41.055	0.000	0.000	0.000	0.000	0.000	0.000
119	A	128	ALA	0	0.027	0.004	36.540	0.002	0.002	0.000	0.000	0.000	0.000
120	A	129	LEU	0	0.037	0.022	35.517	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.804	0.891	38.176	0.085	0.085	0.000	0.000	0.000	0.000
122	A	131	GLN	0	-0.069	-0.044	38.399	0.003	0.003	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.078	0.030	33.417	0.001	0.001	0.000	0.000	0.000	0.000
124	A	133	LYS	1	0.857	0.935	37.645	0.089	0.089	0.000	0.000	0.000	0.000
125	A	134	GLU	-1	-0.869	-0.923	39.655	-0.082	-0.082	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.840	-0.919	37.221	-0.127	-0.127	0.000	0.000	0.000	0.000
127	A	136	LEU	0	0.004	0.003	34.376	0.000	0.000	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.043	-0.031	38.545	0.003	0.003	0.000	0.000	0.000	0.000
129	A	138	GLY	0	-0.024	-0.006	41.904	0.004	0.004	0.000	0.000	0.000	0.000
130	A	139	ILE	0	-0.017	-0.005	36.317	0.002	0.002	0.000	0.000	0.000	0.000
131	A	140	ALA	0	0.002	0.012	40.060	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	141	PRO	0	-0.043	-0.036	41.378	0.001	0.001	0.000	0.000	0.000	0.000
133	A	142	ILE	0	0.027	0.014	37.321	0.002	0.002	0.000	0.000	0.000	0.000
134	A	143	PHE	0	-0.009	-0.004	33.463	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	144	GLN	0	-0.034	-0.018	38.089	0.004	0.004	0.000	0.000	0.000	0.000
136	A	145	GLN	0	-0.042	-0.018	39.732	0.001	0.001	0.000	0.000	0.000	0.000
137	A	146	MET	0	-0.028	0.014	36.299	0.003	0.003	0.000	0.000	0.000	0.000
138	A	147	PRO	0	-0.034	0.016	34.075	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	148	TYR	0	0.049	0.034	29.445	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	149	PHE	0	0.004	-0.009	31.057	0.008	0.008	0.000	0.000	0.000	0.000
141	A	150	MET	0	-0.087	-0.044	32.490	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	151	ASN	0	-0.020	-0.012	31.372	0.004	0.004	0.000	0.000	0.000	0.000
143	A	152	GLU	-1	-0.867	-0.958	33.463	-0.090	-0.090	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.920	-0.980	28.513	-0.119	-0.119	0.000	0.000	0.000	0.000
145	A	154	PHE	0	-0.052	-0.013	22.898	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.059	0.021	25.002	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	156	LEU	0	-0.008	-0.025	20.406	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	157	VAL	0	-0.004	-0.008	23.979	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.692	-0.826	26.552	-0.171	-0.171	0.000	0.000	0.000	0.000
150	A	159	CYS	0	-0.057	-0.012	21.526	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	160	TYR	0	0.039	0.017	23.029	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	161	VAL	0	-0.003	0.012	25.479	0.006	0.006	0.000	0.000	0.000	0.000
153	A	162	ALA	0	0.006	0.004	25.389	0.007	0.007	0.000	0.000	0.000	0.000
154	A	163	PRO	0	0.052	0.014	22.706	0.015	0.015	0.000	0.000	0.000	0.000
155	A	164	LEU	0	0.020	0.027	25.178	0.009	0.009	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.006	-0.017	28.432	0.013	0.013	0.000	0.000	0.000	0.000
157	A	166	TRP	0	0.023	0.016	24.270	0.024	0.024	0.000	0.000	0.000	0.000
158	A	167	LYS	1	0.809	0.884	24.788	0.248	0.248	0.000	0.000	0.000	0.000
159	A	168	LEU	0	0.005	-0.002	28.760	0.012	0.012	0.000	0.000	0.000	0.000
160	A	169	LYS	1	0.923	0.963	30.626	0.133	0.133	0.000	0.000	0.000	0.000
161	A	170	HIS	0	-0.041	-0.021	27.495	0.018	0.018	0.000	0.000	0.000	0.000
162	A	171	LEU	0	-0.020	0.007	31.305	0.005	0.005	0.000	0.000	0.000	0.000
163	A	172	GLY	0	-0.006	0.003	33.701	0.007	0.007	0.000	0.000	0.000	0.000
164	A	173	VAL	0	-0.063	-0.037	35.775	0.008	0.008	0.000	0.000	0.000	0.000
165	A	174	GLU	-1	-0.853	-0.916	37.218	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	175	PHE	0	-0.002	0.008	35.405	0.005	0.005	0.000	0.000	0.000	0.000
167	A	176	THR	0	0.007	-0.007	40.486	0.003	0.003	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.054	0.030	44.216	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	178	THR	0	0.024	0.003	46.102	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.032	0.022	44.539	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.003	-0.021	41.533	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	181	LYS	1	0.914	0.954	40.635	0.067	0.067	0.000	0.000	0.000	0.000
173	A	182	ALA	0	-0.023	-0.003	40.168	0.000	0.000	0.000	0.000	0.000	0.000
174	A	183	ILE	0	0.036	0.024	36.103	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.849	0.916	35.851	0.080	0.080	0.000	0.000	0.000	0.000
176	A	185	ALA	0	0.060	0.032	35.926	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	186	TYR	0	-0.086	-0.067	29.946	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	187	MET	0	-0.017	-0.016	31.678	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	188	GLU	-1	-0.935	-0.974	31.112	-0.093	-0.093	0.000	0.000	0.000	0.000
180	A	189	ARG	1	0.851	0.938	31.518	0.104	0.104	0.000	0.000	0.000	0.000
181	A	190	VAL	0	0.027	0.014	27.521	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	191	PHE	0	-0.081	-0.050	26.778	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	192	THR	0	-0.052	-0.045	26.711	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.870	0.934	23.650	0.186	0.186	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.854	-0.938	21.683	-0.120	-0.120	0.000	0.000	0.000	0.000
186	A	195	SER	0	-0.058	-0.050	19.254	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	196	PHE	0	0.049	0.021	19.656	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	197	LEU	0	-0.001	0.006	21.577	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	198	GLN	0	-0.041	-0.028	16.351	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	199	SER	0	-0.081	-0.050	17.258	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	200	VAL	0	-0.039	-0.016	18.335	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	201	GLY	0	-0.036	-0.007	17.790	0.008	0.008	0.000	0.000	0.000	0.000

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