FMO DATABASE

FMODB ID: 148ZZ

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	OptH
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	-2328991.822748
FMO2-HF: Nuclear repulsion	2248275.69367
FMO2-HF: Total energy	-80716.129078
FMO2-MP2: Total energy	-80948.697416

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.
-0.994	1.498	-0.029	-1.206	-1.257	-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 : 0.012 / q_NPA : -0.003

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	0.011	0.005	3.806	-2.015	0.408	-0.028	-1.199	-1.197	-0.002
4	A	3	GLU	-1	-0.951	-0.976	4.828	1.806	1.875	-0.001	-0.007	-0.060	0.000
5	A	4	GLY	0	0.003	0.001	7.083	-0.167	-0.167	0.000	0.000	0.000	0.000
6	A	5	MET	0	-0.094	-0.039	8.692	-0.277	-0.277	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.029	0.041	11.042	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.008	0.002	13.644	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.993	1.000	9.049	-0.096	-0.096	0.000	0.000	0.000	0.000
10	A	9	GLN	0	0.073	0.026	10.366	-0.119	-0.119	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.016	-0.011	11.836	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.772	-0.897	13.700	0.129	0.129	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.023	-0.014	14.978	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	13	PHE	0	0.012	-0.002	15.216	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.789	0.895	17.717	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.006	0.004	18.944	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	16	TYR	0	0.073	0.041	20.968	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.832	0.907	20.879	-0.068	-0.068	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.033	0.002	24.009	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.003	-0.001	24.962	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	20	ASN	0	0.055	0.015	26.799	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.055	-0.046	27.675	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.065	-0.032	29.820	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.007	-0.007	30.344	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.005	0.033	32.367	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.071	-0.041	34.155	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	26	GLN	0	-0.022	-0.018	36.837	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	27	ASN	0	-0.036	-0.012	37.403	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.022	-0.002	35.227	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.716	-0.832	36.340	0.058	0.058	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.064	0.015	33.608	0.004	0.004	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.006	0.018	33.178	0.006	0.006	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.002	-0.029	34.250	0.006	0.006	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.010	0.005	31.542	0.003	0.003	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.035	-0.032	29.638	0.007	0.007	0.000	0.000	0.000	0.000
36	A	35	MET	0	-0.028	-0.005	29.892	0.007	0.007	0.000	0.000	0.000	0.000
37	A	36	TYR	0	0.035	0.024	31.321	0.003	0.003	0.000	0.000	0.000	0.000
38	A	37	PHE	0	-0.013	-0.012	25.714	0.006	0.006	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.019	-0.006	26.319	0.013	0.013	0.000	0.000	0.000	0.000
40	A	39	THR	0	-0.014	-0.031	27.270	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.003	0.000	28.058	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.037	0.020	24.141	0.002	0.002	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.001	-0.003	23.814	0.011	0.011	0.000	0.000	0.000	0.000
44	A	43	PHE	0	-0.013	0.001	25.501	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.035	0.008	21.830	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.003	-0.008	19.075	0.004	0.004	0.000	0.000	0.000	0.000
47	A	46	GLN	0	-0.062	-0.035	22.240	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	47	GLN	0	-0.066	-0.035	25.046	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.091	-0.048	20.820	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.034	-0.037	15.162	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.898	0.974	20.095	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	51	VAL	0	0.062	0.052	19.289	0.000	0.000	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.930	0.952	22.589	-0.144	-0.144	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.017	0.012	23.404	0.018	0.018	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.008	-0.012	25.020	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	55	PRO	0	0.009	0.017	27.122	0.009	0.009	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.837	0.916	28.253	-0.143	-0.143	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.101	0.042	30.014	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	GLY	0	-0.014	-0.005	32.192	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.032	0.010	31.491	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.028	-0.018	27.850	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.017	0.015	27.981	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.002	-0.023	22.589	0.017	0.017	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.014	0.015	23.530	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.001	-0.019	21.967	0.017	0.017	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.006	-0.011	21.928	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.026	-0.009	22.906	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.023	0.009	25.856	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.013	-0.004	26.876	0.009	0.009	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.006	0.020	27.257	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.005	-0.022	29.179	0.008	0.008	0.000	0.000	0.000	0.000
72	A	71	PHE	0	-0.033	-0.010	28.050	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	72	ALA	0	-0.003	-0.027	32.957	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.797	-0.889	36.118	0.053	0.053	0.000	0.000	0.000	0.000
75	A	74	HIS	0	-0.032	-0.012	39.833	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.905	0.939	41.514	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.941	-0.972	44.165	0.044	0.044	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.890	-0.938	44.667	0.040	0.040	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.010	0.016	40.990	0.002	0.002	0.000	0.000	0.000	0.000
80	A	79	TYR	0	-0.001	-0.021	37.139	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	VAL	0	-0.044	-0.025	38.914	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.012	-0.022	36.176	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.030	0.040	37.078	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.012	-0.020	38.832	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.005	-0.010	40.994	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.892	-0.966	38.447	0.053	0.053	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.004	0.005	36.002	0.003	0.003	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.075	-0.029	34.872	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	HIS	1	0.849	0.907	26.956	-0.109	-0.109	0.000	0.000	0.000	0.000
90	A	89	CYS	0	-0.012	-0.008	30.160	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	90	TRP	0	-0.019	-0.014	24.777	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.014	-0.014	23.097	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.803	-0.885	22.930	0.176	0.176	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.006	-0.027	20.643	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.898	-0.939	18.515	0.329	0.329	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.008	0.004	18.776	0.034	0.034	0.000	0.000	0.000	0.000
97	A	96	TRP	0	-0.005	-0.004	11.683	0.016	0.016	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.034	0.028	18.528	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.028	-0.030	17.867	0.031	0.031	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.689	-0.793	20.330	0.115	0.115	0.000	0.000	0.000	0.000
101	A	100	PHE	0	-0.015	-0.009	19.239	0.005	0.005	0.000	0.000	0.000	0.000
102	A	101	MET	0	0.025	0.036	22.663	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.017	0.014	21.275	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	103	PRO	0	-0.079	-0.052	20.659	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	104	ALA	0	0.069	0.030	23.217	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.050	-0.029	24.470	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	SER	0	0.007	-0.011	26.785	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.995	-0.980	28.838	0.052	0.052	0.000	0.000	0.000	0.000
109	A	108	GLY	0	-0.022	-0.016	31.991	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.012	-0.012	30.161	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.865	-0.908	33.039	0.044	0.044	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.040	-0.044	33.521	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.057	-0.032	30.241	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.030	0.001	29.479	0.003	0.003	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.024	0.019	25.151	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.035	-0.012	22.154	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.086	0.059	22.688	0.009	0.009	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.853	0.930	17.424	-0.118	-0.118	0.000	0.000	0.000	0.000
119	A	118	MET	0	-0.005	0.005	12.010	0.005	0.005	0.000	0.000	0.000	0.000
120	A	119	PHE	0	-0.007	0.004	17.092	0.015	0.015	0.000	0.000	0.000	0.000
121	A	120	GLN	0	0.014	-0.033	13.342	0.013	0.013	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.878	0.940	14.540	-0.221	-0.221	0.000	0.000	0.000	0.000
123	A	122	PRO	0	0.031	0.023	14.294	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.065	0.018	17.039	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.060	-0.030	18.167	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.042	-0.024	17.421	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	126	MET	0	-0.089	0.001	19.584	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.037	0.029	22.857	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.003	-0.021	25.158	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	SER	0	-0.043	-0.028	28.695	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.019	-0.005	29.286	0.005	0.005	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.014	-0.012	31.153	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.910	-0.935	26.841	0.112	0.112	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.001	0.008	25.425	0.011	0.011	0.000	0.000	0.000	0.000
135	A	134	GLY	0	0.044	0.034	25.728	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	135	GLN	0	-0.045	-0.020	18.800	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	136	SER	0	0.005	0.005	19.273	0.003	0.003	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.023	-0.023	18.276	0.016	0.016	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.860	-0.910	19.312	0.175	0.175	0.000	0.000	0.000	0.000
140	A	139	PHE	0	-0.032	-0.027	19.597	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	140	PHE	0	-0.002	0.008	23.756	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	TYR	0	-0.007	-0.038	23.493	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.899	0.946	28.387	-0.080	-0.080	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.004	-0.010	31.004	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.844	-0.921	32.547	0.071	0.071	0.000	0.000	0.000	0.000
146	A	145	PRO	0	0.005	0.010	35.390	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.873	-0.943	36.807	0.068	0.068	0.000	0.000	0.000	0.000
148	A	147	ALA	0	-0.017	-0.010	38.281	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	148	THR	0	0.024	-0.002	33.964	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.018	-0.007	37.035	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.944	0.954	39.431	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	151	ARG	1	0.867	0.956	37.989	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	152	PHE	0	0.008	0.005	33.127	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.006	0.014	39.089	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.862	-0.948	42.596	0.043	0.043	0.000	0.000	0.000	0.000
156	A	155	TRP	0	0.008	-0.011	34.049	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	HIS	0	-0.037	-0.016	40.501	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.892	0.961	41.603	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.023	-0.011	41.332	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.025	0.006	40.860	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	MET	0	0.019	0.009	37.254	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	ILE	0	0.044	0.027	35.673	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.019	0.006	35.508	0.004	0.004	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.793	-0.865	35.459	0.043	0.043	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.037	-0.013	33.364	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	ALA	0	0.044	0.030	31.267	0.003	0.003	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.026	-0.010	30.581	0.005	0.005	0.000	0.000	0.000	0.000
168	A	167	VAL	0	0.009	0.006	31.210	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.031	0.006	27.760	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	ALA	0	-0.032	-0.015	26.498	0.004	0.004	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.035	-0.019	26.636	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	TRP	0	-0.075	-0.033	27.000	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	PHE	0	-0.008	-0.014	18.195	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	173	ARG	1	0.920	0.958	21.619	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.944	0.996	16.186	-0.168	-0.168	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.023	-0.006	14.140	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	176	PRO	0	-0.005	-0.006	15.066	0.008	0.008	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.937	0.955	16.983	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	178	GLN	0	0.047	0.062	20.463	0.016	0.016	0.000	0.000	0.000	0.000
180	A	179	MET	0	-0.050	-0.043	22.229	0.005	0.005	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.021	0.021	24.767	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.067	0.036	27.839	0.005	0.005	0.000	0.000	0.000	0.000
183	A	182	SER	0	-0.034	-0.012	29.111	0.002	0.002	0.000	0.000	0.000	0.000
184	A	183	LEU	0	0.009	0.008	30.461	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.012	0.018	33.708	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	VAL	0	-0.006	-0.013	35.122	0.002	0.002	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.002	-0.001	37.879	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.844	-0.930	40.850	0.030	0.030	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.828	0.851	41.202	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	189	ASP	-1	-0.853	-0.885	45.306	0.025	0.025	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.034	-0.011	46.200	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.794	0.886	45.954	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.004	0.002	41.485	0.002	0.002	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.960	0.984	37.093	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	194	THR	0	0.003	-0.001	36.203	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.020	-0.012	32.638	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.019	0.006	32.175	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.009	-0.013	25.146	0.004	0.004	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.003	0.000	27.742	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	GLY	0	0.028	-0.003	26.797	0.002	0.002	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.906	-0.924	24.309	0.059	0.059	0.000	0.000	0.000	0.000
202	A	201	MET	0	-0.007	-0.004	20.809	0.002	0.002	0.000	0.000	0.000	0.000
203	A	202	LEU	0	0.009	0.003	19.268	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.031	-0.014	16.078	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	204	GLY	0	0.067	0.033	14.773	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.031	-0.031	12.677	0.017	0.017	0.000	0.000	0.000	0.000
207	A	206	TRP	0	0.040	0.027	14.714	-0.012	-0.012	0.000	0.000	0.000	0.000

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