FMO DATABASE

FMODB ID: 37NYL

Calculation Name: 2D8N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D8N

Chain ID: A

ChEMBL ID:

UniProt ID: P35243

Base Structure: X-ray

Registration Date: 2023-09-26

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2279786.39909
FMO2-HF: Nuclear repulsion	2199574.388433
FMO2-HF: Total energy	-80212.010657
FMO2-MP2: Total energy	-80445.903984

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.
-17.808	-19.721	17.378	-7.743	-7.722	0.032

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 : 0.095 / q_NPA : 0.066

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	ASN	0	-0.008	0.002	3.599	-2.877	-0.068	-0.012	-1.428	-1.369	0.005
4	A	4	SER	0	0.011	-0.009	2.349	-3.279	-2.076	1.460	-0.933	-1.730	-0.008
5	A	5	LYS	1	0.843	0.911	2.229	-11.003	-16.928	15.930	-5.382	-4.623	0.035
6	A	6	SER	0	0.082	0.048	6.070	-0.410	-0.410	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.040	0.015	7.375	-0.263	-0.263	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.044	-0.014	8.725	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.032	0.024	10.311	-0.080	-0.080	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.049	0.010	14.055	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.850	0.906	13.602	-0.125	-0.125	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.883	-0.916	17.331	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.025	0.009	17.632	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.031	-0.017	16.365	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.951	-0.961	19.755	0.025	0.025	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.772	-0.878	22.680	0.056	0.056	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.011	-0.014	20.900	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.042	-0.019	21.231	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.028	0.002	25.256	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.119	-0.062	27.992	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.040	-0.016	26.411	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.860	0.916	29.001	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.002	0.013	23.951	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.000	-0.031	22.555	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.803	-0.920	16.593	0.159	0.159	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.943	-0.975	16.658	0.265	0.265	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.822	-0.878	18.094	0.184	0.184	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.001	0.007	19.680	0.022	0.022	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.047	-0.021	14.242	0.033	0.033	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.025	0.007	15.165	0.077	0.077	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.017	-0.009	16.792	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.017	-0.013	12.607	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.036	-0.025	10.182	0.087	0.087	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.002	-0.004	14.218	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.040	0.024	17.052	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.023	-0.013	12.041	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.765	0.890	11.263	-0.686	-0.686	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.880	-0.924	15.859	0.159	0.159	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.106	-0.043	18.230	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.039	0.022	15.025	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.049	-0.021	14.976	0.027	0.027	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.012	-0.017	16.931	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.830	0.915	17.553	-0.075	-0.075	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.044	-0.013	21.372	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.047	-0.007	24.102	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.090	0.051	27.316	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.018	-0.002	29.564	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.080	0.048	23.085	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.043	0.029	28.190	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.010	-0.023	29.670	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.097	-0.061	30.154	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.039	-0.006	26.385	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.054	0.013	30.745	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.031	-0.019	34.215	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.892	0.953	28.388	-0.110	-0.110	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.037	-0.024	29.470	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.001	0.012	35.390	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.026	-0.010	38.807	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.909	-0.950	40.753	0.047	0.047	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.117	-0.062	42.573	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.840	-0.919	41.234	0.043	0.043	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.007	0.013	37.692	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.912	0.965	34.844	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.026	0.015	37.980	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.038	-0.002	37.456	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.000	-0.010	34.290	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.036	-0.019	34.745	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.009	-0.007	36.059	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.022	0.019	33.140	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.055	-0.001	28.220	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.855	0.914	32.461	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.060	-0.037	34.513	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.003	-0.017	29.748	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.802	-0.894	30.015	0.040	0.040	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.006	0.000	29.914	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.134	-0.067	27.176	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.007	-0.007	31.232	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.829	-0.886	26.544	0.025	0.025	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.031	-0.018	29.987	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.148	-0.107	25.042	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.061	0.055	25.627	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.824	-0.935	20.717	0.134	0.134	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.009	-0.004	18.915	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.834	0.902	20.947	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.822	-0.910	22.888	0.059	0.059	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.017	-0.003	22.572	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.003	-0.005	22.517	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.003	-0.001	25.596	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.016	0.022	28.490	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.062	-0.039	26.572	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.071	-0.056	27.319	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.062	-0.005	31.745	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.019	0.021	33.741	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.025	0.001	34.854	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.038	0.012	36.018	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.013	0.032	35.256	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.913	0.929	35.180	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.048	0.044	37.577	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.007	-0.016	40.962	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.083	-0.050	36.905	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.861	0.928	32.672	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.008	0.004	37.706	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.764	-0.876	34.264	0.031	0.031	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.043	0.019	34.935	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.035	0.015	37.214	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.002	-0.009	40.611	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.037	0.008	37.190	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.052	-0.009	37.924	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.040	-0.044	39.705	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.827	-0.887	41.910	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.049	-0.042	41.583	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.949	-0.983	41.246	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.017	0.010	40.418	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.088	-0.030	41.297	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.020	0.002	43.438	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.143	-0.088	44.354	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.000	0.010	44.873	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.010	-0.043	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.828	0.884	50.220	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.004	-0.011	51.268	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.736	-0.830	45.796	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.001	0.002	46.970	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.035	-0.023	48.372	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.839	-0.896	44.769	0.027	0.027	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.015	0.012	41.912	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.036	-0.022	45.065	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.017	-0.017	47.640	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.028	-0.007	42.482	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.006	-0.002	42.853	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.026	-0.025	44.623	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.814	0.917	44.551	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	132	MET	0	0.023	0.029	40.092	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.020	0.018	43.563	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.005	-0.035	46.338	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.027	-0.011	49.091	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.829	-0.911	52.104	0.028	0.028	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.758	-0.842	47.930	0.039	0.039	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.013	0.003	51.137	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.775	0.882	53.244	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.031	-0.017	52.605	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.025	0.008	50.928	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.030	-0.007	54.924	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.819	-0.919	57.785	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.865	-0.914	59.244	0.019	0.019	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.758	-0.865	53.996	0.023	0.023	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.027	-0.012	54.332	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.015	-0.010	54.520	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.047	0.031	51.140	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.784	-0.891	52.863	0.020	0.020	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.772	0.895	55.956	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.904	0.950	49.364	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.040	0.024	52.288	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.850	-0.896	53.556	0.013	0.013	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.735	0.842	56.018	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.011	-0.026	49.972	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	TRP	0	0.003	-0.005	51.070	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.960	0.983	55.546	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.105	-0.063	55.479	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.025	-0.006	49.260	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.040	-0.017	55.246	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.772	0.880	54.189	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.056	-0.040	58.093	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.802	-0.917	58.095	0.011	0.011	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.905	-0.947	57.076	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.885	-0.905	56.642	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.858	0.920	51.314	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.064	-0.011	49.449	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.036	-0.011	48.491	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.846	-0.929	41.373	0.015	0.015	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.783	0.866	46.090	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.747	-0.833	48.132	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.039	0.031	43.633	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.003	0.007	43.199	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.816	-0.902	47.045	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.010	0.019	50.577	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.050	-0.047	46.712	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.037	-0.013	46.019	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.055	-0.017	49.813	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.026	-0.003	53.092	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.959	0.974	49.059	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.796	-0.885	51.718	0.023	0.023	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.021	0.017	50.235	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.007	0.016	44.910	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.610	0.755	47.607	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.043	-0.008	48.641	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.053	0.024	45.107	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.004	0.025	42.947	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.041	-0.046	44.635	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.751	-0.861	41.013	0.048	0.048	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.118	-0.042	44.314	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.047	-0.006	42.474	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.879	0.945	45.533	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.073	-0.030	46.687	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.877	0.921	49.414	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.752	-0.846	49.151	0.029	0.029	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.824	0.903	51.726	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.018	0.000	54.371	-0.001	-0.001	0.000	0.000	0.000	0.000

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