FMO DATABASE

FMODB ID: 8243Y

Calculation Name: 2HLY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HLY

Chain ID: A

ChEMBL ID:

UniProt ID: A9CI22

Base Structure: X-ray

Registration Date: 2023-06-19

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	-2331961.391563
FMO2-HF: Nuclear repulsion	2251244.320973
FMO2-HF: Total energy	-80717.07059
FMO2-MP2: Total energy	-80949.507084

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-0.795	1.336	-0.02	-0.999	-1.111	-0.002

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.005

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	2	PHE	0	0.014	0.007	3.851	-1.291	0.755	-0.019	-0.995	-1.031	-0.002
4	A	3	GLU	-1	-0.840	-0.910	4.923	1.350	1.435	-0.001	-0.004	-0.080	0.000
5	A	4	GLY	0	0.011	0.003	6.518	-0.160	-0.160	0.000	0.000	0.000	0.000
6	A	5	MET	0	-0.080	-0.026	8.098	-0.266	-0.266	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.007	0.021	10.458	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.004	-0.008	13.026	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.832	0.907	9.586	-0.165	-0.165	0.000	0.000	0.000	0.000
10	A	9	GLN	0	0.071	0.029	10.364	-0.100	-0.100	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.001	0.002	11.698	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.740	-0.876	13.635	0.144	0.144	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.031	-0.012	14.924	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	13	PHE	0	0.016	0.005	15.336	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.785	0.899	17.152	-0.064	-0.064	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.007	0.001	18.823	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	16	TYR	0	-0.001	-0.023	20.866	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.841	0.911	20.869	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.039	0.006	23.998	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.005	-0.006	24.645	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	20	ASN	0	0.049	0.018	26.749	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.041	-0.034	27.692	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.061	-0.024	29.704	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.006	-0.005	31.340	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.015	0.023	32.218	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.037	-0.024	34.034	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	GLN	0	-0.066	-0.044	36.589	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	27	ASN	0	-0.044	-0.022	37.129	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.000	0.011	34.816	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.723	-0.817	35.927	0.060	0.060	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.055	0.013	33.465	0.004	0.004	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.006	0.020	32.774	0.006	0.006	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.011	-0.050	33.538	0.007	0.007	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.001	0.002	31.211	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.003	-0.017	29.032	0.007	0.007	0.000	0.000	0.000	0.000
36	A	35	MET	0	-0.036	0.004	29.234	0.008	0.008	0.000	0.000	0.000	0.000
37	A	36	TYR	0	0.060	0.040	30.854	0.003	0.003	0.000	0.000	0.000	0.000
38	A	37	PHE	0	-0.011	-0.012	25.495	0.005	0.005	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.026	-0.025	25.778	0.014	0.014	0.000	0.000	0.000	0.000
40	A	39	THR	0	-0.025	-0.039	26.779	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.010	-0.001	27.801	0.003	0.003	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.045	0.028	23.764	0.002	0.002	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.002	-0.005	23.306	0.013	0.013	0.000	0.000	0.000	0.000
44	A	43	PHE	0	0.006	0.009	25.055	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.028	0.005	21.545	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.000	0.002	18.458	0.003	0.003	0.000	0.000	0.000	0.000
47	A	46	GLN	0	-0.006	-0.009	21.904	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	47	GLN	0	-0.016	-0.007	24.938	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.057	-0.037	20.452	0.000	0.000	0.000	0.000	0.000	0.000
50	A	49	TYR	0	0.008	-0.016	14.878	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.806	0.933	19.911	-0.102	-0.102	0.000	0.000	0.000	0.000
52	A	51	VAL	0	0.035	0.022	18.653	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.838	0.913	21.951	-0.180	-0.180	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.013	0.004	22.591	0.008	0.008	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.010	-0.008	24.239	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	55	PRO	0	-0.018	0.003	26.510	0.010	0.010	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.827	0.902	27.786	-0.158	-0.158	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.095	0.029	29.845	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	GLY	0	-0.025	-0.014	32.038	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.012	0.029	31.653	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.048	-0.031	28.122	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.006	0.006	27.966	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.008	-0.032	22.609	0.018	0.018	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.015	0.011	23.567	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.014	-0.015	22.346	0.018	0.018	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.017	0.000	22.243	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.021	0.000	23.307	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.044	-0.010	26.078	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.014	-0.007	26.946	0.010	0.010	0.000	0.000	0.000	0.000
70	A	69	LEU	0	0.003	0.025	27.175	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.002	-0.020	29.222	0.009	0.009	0.000	0.000	0.000	0.000
72	A	71	PHE	0	-0.004	0.006	28.153	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.014	-0.016	33.053	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.784	-0.876	36.190	0.055	0.055	0.000	0.000	0.000	0.000
75	A	74	HIS	0	-0.055	-0.029	39.950	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.804	0.840	41.519	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.817	-0.868	43.758	0.049	0.049	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.903	-0.941	44.741	0.042	0.042	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.012	0.008	40.734	0.001	0.001	0.000	0.000	0.000	0.000
80	A	79	TYR	0	0.006	-0.011	37.191	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	VAL	0	-0.054	-0.020	38.852	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.022	-0.062	36.545	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	GLY	0	-0.001	0.016	37.132	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.011	-0.003	38.852	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.000	0.007	41.419	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.895	-0.968	37.874	0.054	0.054	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.033	-0.014	35.855	0.005	0.005	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.054	-0.018	34.744	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	HIS	1	0.834	0.900	26.788	-0.112	-0.112	0.000	0.000	0.000	0.000
90	A	89	CYS	0	-0.026	-0.004	29.875	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	90	TRP	0	-0.013	-0.002	24.634	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.021	-0.016	22.534	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.786	-0.874	22.518	0.188	0.188	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.012	-0.009	20.034	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.831	-0.914	19.004	0.286	0.286	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.026	0.020	18.666	0.038	0.038	0.000	0.000	0.000	0.000
97	A	96	TRP	0	-0.021	-0.014	11.277	0.016	0.016	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.033	0.035	18.374	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.029	-0.035	16.729	0.033	0.033	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.705	-0.806	19.900	0.119	0.119	0.000	0.000	0.000	0.000
101	A	100	PHE	0	-0.023	-0.005	18.840	0.005	0.005	0.000	0.000	0.000	0.000
102	A	101	MET	0	0.021	0.032	22.351	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.008	0.000	20.919	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	103	PRO	0	-0.074	-0.036	20.550	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	104	ALA	0	0.072	0.033	23.025	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.025	-0.009	24.226	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.001	-0.002	26.630	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.977	-0.978	28.569	0.052	0.052	0.000	0.000	0.000	0.000
109	A	108	GLY	0	-0.032	-0.023	31.695	0.004	0.004	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.021	-0.025	29.986	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.857	-0.924	32.947	0.044	0.044	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.032	-0.021	33.548	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.060	-0.029	30.281	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.019	-0.013	29.519	0.003	0.003	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.016	0.022	25.261	0.002	0.002	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.034	-0.012	22.152	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.083	0.055	22.794	0.013	0.013	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.793	0.913	17.310	-0.135	-0.135	0.000	0.000	0.000	0.000
119	A	118	MET	0	-0.008	0.005	11.645	0.007	0.007	0.000	0.000	0.000	0.000
120	A	119	PHE	0	0.004	0.008	17.175	0.012	0.012	0.000	0.000	0.000	0.000
121	A	120	GLN	0	0.017	-0.037	12.776	0.009	0.009	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.815	0.905	14.825	-0.224	-0.224	0.000	0.000	0.000	0.000
123	A	122	PRO	0	0.028	0.016	14.129	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.050	0.011	16.989	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.058	-0.030	18.182	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.034	-0.019	17.276	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	126	MET	0	-0.066	0.011	19.354	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.017	0.017	22.521	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.009	-0.015	24.919	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	SER	0	-0.050	-0.040	28.352	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.047	0.005	28.963	0.005	0.005	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.031	-0.013	30.650	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.882	-0.922	26.842	0.117	0.117	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.031	0.008	25.334	0.011	0.011	0.000	0.000	0.000	0.000
135	A	134	GLY	0	0.015	0.016	25.283	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	135	GLN	0	-0.069	-0.045	18.858	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.017	-0.013	19.177	0.004	0.004	0.000	0.000	0.000	0.000
138	A	137	GLY	0	0.029	0.008	18.290	0.016	0.016	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.841	-0.880	19.321	0.204	0.204	0.000	0.000	0.000	0.000
140	A	139	PHE	0	0.004	-0.008	19.488	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	140	PHE	0	0.017	0.011	23.664	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	TYR	0	-0.003	-0.032	23.546	0.004	0.004	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.862	0.901	28.516	-0.084	-0.084	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.019	0.002	30.670	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.781	-0.818	32.364	0.076	0.076	0.000	0.000	0.000	0.000
146	A	145	PRO	0	0.019	0.019	35.428	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.858	-0.935	36.893	0.073	0.073	0.000	0.000	0.000	0.000
148	A	147	ALA	0	-0.008	0.004	38.308	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	148	THR	0	0.006	-0.011	33.689	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.008	-0.013	36.822	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.893	0.932	39.139	-0.060	-0.060	0.000	0.000	0.000	0.000
152	A	151	ARG	1	0.857	0.935	37.589	-0.067	-0.067	0.000	0.000	0.000	0.000
153	A	152	PHE	0	0.027	0.005	32.434	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.005	0.025	38.470	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.815	-0.914	42.044	0.046	0.046	0.000	0.000	0.000	0.000
156	A	155	TRP	0	0.018	0.009	33.861	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	HIS	0	-0.047	-0.029	40.114	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.833	0.913	41.493	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.025	-0.017	41.049	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.022	0.010	40.376	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	MET	0	0.042	0.027	37.492	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	ILE	0	0.028	0.017	35.334	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.009	0.007	35.004	0.004	0.004	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.805	-0.867	35.079	0.044	0.044	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.014	-0.011	33.609	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	ALA	0	0.040	0.033	30.917	0.003	0.003	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.028	-0.015	30.259	0.005	0.005	0.000	0.000	0.000	0.000
168	A	167	VAL	0	0.006	0.008	30.974	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.038	0.012	27.557	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	ALA	0	-0.022	-0.014	26.279	0.004	0.004	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.065	-0.032	26.627	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	171	TRP	0	-0.060	-0.034	27.140	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	PHE	0	0.003	-0.002	18.094	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	173	ARG	1	0.874	0.924	21.517	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.853	0.945	16.088	-0.184	-0.184	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.011	-0.002	14.008	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	176	PRO	0	0.001	-0.003	14.757	0.009	0.009	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.939	0.964	16.897	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	178	GLN	0	0.073	0.039	20.332	0.017	0.017	0.000	0.000	0.000	0.000
180	A	179	MET	0	-0.036	-0.004	22.095	0.007	0.007	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.023	0.021	24.935	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.055	0.027	28.118	0.005	0.005	0.000	0.000	0.000	0.000
183	A	182	SER	0	0.008	0.004	29.057	0.001	0.001	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.036	-0.003	30.423	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.018	0.012	33.787	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	VAL	0	-0.033	-0.022	34.736	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	THR	0	0.007	0.002	37.771	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.793	-0.906	40.105	0.031	0.031	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.816	0.848	40.933	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	189	ASP	-1	-0.828	-0.869	45.182	0.025	0.025	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.030	-0.014	45.959	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.770	0.865	45.558	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.015	-0.008	42.003	0.002	0.002	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.925	0.971	37.380	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	194	THR	0	0.009	0.002	36.450	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.001	0.005	32.850	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.014	-0.001	32.211	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.011	-0.011	25.069	0.004	0.004	0.000	0.000	0.000	0.000
199	A	198	THR	0	0.012	0.000	27.570	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	GLY	0	0.020	0.005	26.537	0.002	0.002	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.829	-0.882	23.910	0.061	0.061	0.000	0.000	0.000	0.000
202	A	201	MET	0	0.000	0.004	21.046	0.001	0.001	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.011	0.003	18.995	0.005	0.005	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.027	-0.024	15.730	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	204	GLY	0	0.059	0.029	13.873	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.024	-0.027	13.138	0.017	0.017	0.000	0.000	0.000	0.000
207	A	206	TRP	0	0.092	0.045	15.008	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)