FMO DATABASE

FMODB ID: GNZ91

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	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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2328632.026685
FMO2-HF: Nuclear repulsion	2247915.345395
FMO2-HF: Total energy	-80716.68129
FMO2-MP2: Total energy	-80949.207936

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.
-1.031	1.473	-0.028	-1.207	-1.267	-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 : 0.014 / 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	0.003	0.004	3.806	-1.931	0.507	-0.027	-1.200	-1.210	-0.002
4	A	3	GLU	-1	-0.896	-0.954	4.824	1.827	1.893	-0.001	-0.007	-0.057	0.000
5	A	4	GLY	0	0.007	-0.003	7.077	-0.202	-0.202	0.000	0.000	0.000	0.000
6	A	5	MET	0	-0.083	-0.032	8.666	-0.289	-0.289	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.010	0.029	11.080	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.000	-0.005	13.623	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.975	1.007	9.656	-0.124	-0.124	0.000	0.000	0.000	0.000
10	A	9	GLN	0	0.063	0.017	10.361	-0.124	-0.124	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.022	-0.010	11.838	-0.059	-0.059	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.762	-0.900	13.698	0.148	0.148	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.014	-0.012	14.974	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	13	PHE	0	0.019	0.003	15.275	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.801	0.906	17.341	-0.091	-0.091	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.009	0.003	19.078	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	16	TYR	0	0.029	0.017	20.967	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.831	0.900	21.056	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.036	0.006	24.007	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.000	-0.002	24.926	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	20	ASN	0	0.058	0.021	26.798	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.051	-0.042	27.675	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.068	-0.031	29.789	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.022	-0.019	31.186	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.027	0.044	32.402	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.030	-0.024	34.154	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	GLN	0	-0.079	-0.047	36.829	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	27	ASN	0	-0.037	-0.011	37.405	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.017	0.001	35.215	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.714	-0.810	36.338	0.062	0.062	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.076	0.018	33.533	0.004	0.004	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.001	0.018	33.176	0.006	0.006	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.017	-0.053	34.247	0.006	0.006	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.008	0.003	31.571	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.014	-0.022	29.636	0.007	0.007	0.000	0.000	0.000	0.000
36	A	35	MET	0	-0.030	0.001	29.890	0.007	0.007	0.000	0.000	0.000	0.000
37	A	36	TYR	0	0.060	0.042	31.360	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	PHE	0	-0.015	-0.010	25.670	0.006	0.006	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.026	-0.018	26.316	0.014	0.014	0.000	0.000	0.000	0.000
40	A	39	THR	0	-0.017	-0.037	27.267	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.005	-0.004	28.120	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.040	0.024	24.140	0.002	0.002	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.005	-0.003	23.811	0.011	0.011	0.000	0.000	0.000	0.000
44	A	43	PHE	0	0.003	0.008	25.498	0.003	0.003	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.037	0.009	21.894	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.001	-0.004	18.936	0.003	0.003	0.000	0.000	0.000	0.000
47	A	46	GLN	0	-0.031	-0.016	22.237	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	47	GLN	0	-0.030	-0.022	25.043	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.074	-0.042	20.765	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	TYR	0	0.001	-0.016	15.081	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.812	0.937	20.091	-0.104	-0.104	0.000	0.000	0.000	0.000
52	A	51	VAL	0	0.065	0.057	19.312	0.000	0.000	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.926	0.954	22.586	-0.149	-0.149	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.015	0.008	23.328	0.018	0.018	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.009	-0.013	25.017	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	55	PRO	0	-0.003	0.012	27.173	0.009	0.009	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.827	0.896	27.957	-0.151	-0.151	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.091	0.039	30.063	0.003	0.003	0.000	0.000	0.000	0.000
59	A	58	GLY	0	-0.014	-0.007	32.240	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.022	0.015	31.583	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.026	-0.016	27.927	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.013	0.013	28.016	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.001	-0.027	22.799	0.017	0.017	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.008	0.009	23.601	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.006	-0.016	22.136	0.018	0.018	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.008	-0.013	21.952	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.016	-0.003	22.926	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.030	0.008	25.874	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.013	-0.005	26.902	0.009	0.009	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.003	0.020	27.304	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.007	-0.023	29.214	0.008	0.008	0.000	0.000	0.000	0.000
72	A	71	PHE	0	-0.019	-0.004	28.200	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.000	-0.022	32.996	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.788	-0.875	36.157	0.056	0.056	0.000	0.000	0.000	0.000
75	A	74	HIS	0	-0.050	-0.016	39.872	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.863	0.896	41.549	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.891	-0.928	44.199	0.047	0.047	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.878	-0.934	44.757	0.042	0.042	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.008	0.016	41.030	0.002	0.002	0.000	0.000	0.000	0.000
80	A	79	TYR	0	-0.004	-0.024	37.192	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	VAL	0	-0.046	-0.025	38.950	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.019	-0.048	36.594	0.003	0.003	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.010	0.025	37.121	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.013	-0.026	38.874	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.004	-0.007	41.031	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.890	-0.960	38.490	0.057	0.057	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.018	-0.008	36.053	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.073	-0.027	34.979	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	HIS	1	0.847	0.908	27.114	-0.115	-0.115	0.000	0.000	0.000	0.000
90	A	89	CYS	0	-0.028	-0.012	30.208	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	90	TRP	0	-0.002	-0.004	24.864	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.023	-0.021	23.068	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.786	-0.860	22.975	0.181	0.181	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.004	-0.024	20.668	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.877	-0.936	18.606	0.303	0.303	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.011	0.002	18.803	0.036	0.036	0.000	0.000	0.000	0.000
97	A	96	TRP	0	-0.012	-0.011	11.550	0.024	0.024	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.031	0.032	18.575	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.024	-0.030	17.423	0.032	0.032	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.697	-0.795	20.379	0.122	0.122	0.000	0.000	0.000	0.000
101	A	100	PHE	0	-0.016	-0.012	19.294	0.006	0.006	0.000	0.000	0.000	0.000
102	A	101	MET	0	0.017	0.032	22.660	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.023	0.015	21.292	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	103	PRO	0	-0.080	-0.051	20.632	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	104	ALA	0	0.062	0.028	23.215	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.052	-0.028	24.465	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	SER	0	0.009	-0.008	26.863	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.989	-0.978	28.838	0.058	0.058	0.000	0.000	0.000	0.000
109	A	108	GLY	0	-0.020	-0.016	31.990	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.016	-0.018	30.209	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.870	-0.922	33.072	0.048	0.048	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.038	-0.032	33.548	0.001	0.001	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.052	-0.028	30.285	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.032	-0.002	29.503	0.003	0.003	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.024	0.022	25.330	0.004	0.004	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.036	-0.014	22.187	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.074	0.054	22.688	0.009	0.009	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.824	0.920	17.340	-0.136	-0.136	0.000	0.000	0.000	0.000
119	A	118	MET	0	-0.008	0.007	11.976	0.006	0.006	0.000	0.000	0.000	0.000
120	A	119	PHE	0	-0.005	0.000	17.132	0.016	0.016	0.000	0.000	0.000	0.000
121	A	120	GLN	0	0.025	-0.034	13.289	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.858	0.931	14.584	-0.219	-0.219	0.000	0.000	0.000	0.000
123	A	122	PRO	0	0.018	0.015	14.285	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.065	0.022	17.080	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.055	-0.030	18.250	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.048	-0.028	17.453	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	126	MET	0	-0.090	0.009	19.615	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.030	0.024	22.890	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.002	-0.019	25.186	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	SER	0	-0.043	-0.033	28.723	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.020	-0.002	29.315	0.005	0.005	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.024	-0.016	31.183	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.895	-0.923	27.082	0.114	0.114	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.005	0.003	25.439	0.011	0.011	0.000	0.000	0.000	0.000
135	A	134	GLY	0	0.041	0.033	25.778	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	135	GLN	0	-0.060	-0.023	18.848	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	136	SER	0	0.002	0.004	19.096	0.003	0.003	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.013	-0.017	18.305	0.018	0.018	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.848	-0.910	19.341	0.189	0.189	0.000	0.000	0.000	0.000
140	A	139	PHE	0	-0.014	-0.018	19.683	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	140	PHE	0	0.007	0.013	23.790	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	TYR	0	-0.004	-0.044	23.529	0.004	0.004	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.879	0.935	28.428	-0.083	-0.083	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.011	-0.007	31.046	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.800	-0.868	32.592	0.074	0.074	0.000	0.000	0.000	0.000
146	A	145	PRO	0	0.010	0.017	35.535	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.859	-0.937	36.855	0.070	0.070	0.000	0.000	0.000	0.000
148	A	147	ALA	0	-0.025	-0.017	38.365	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	148	THR	0	0.019	-0.008	33.950	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.014	-0.009	37.084	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.936	0.955	39.481	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	151	ARG	1	0.854	0.944	38.115	-0.068	-0.068	0.000	0.000	0.000	0.000
153	A	152	PHE	0	0.012	0.004	33.037	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.010	0.012	39.086	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.827	-0.916	42.594	0.045	0.045	0.000	0.000	0.000	0.000
156	A	155	TRP	0	0.004	-0.005	34.141	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	HIS	0	-0.025	-0.013	40.498	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.852	0.927	41.600	-0.046	-0.046	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.031	-0.018	41.425	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.019	0.004	40.857	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	MET	0	0.025	0.017	37.415	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	ILE	0	0.045	0.031	35.773	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.015	0.005	35.505	0.004	0.004	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.796	-0.861	35.457	0.046	0.046	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.033	-0.020	33.878	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	ALA	0	0.042	0.031	31.266	0.003	0.003	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.018	-0.006	30.578	0.005	0.005	0.000	0.000	0.000	0.000
168	A	167	VAL	0	0.007	0.011	31.207	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.032	0.009	27.830	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	ALA	0	-0.028	-0.017	26.497	0.005	0.005	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.054	-0.032	26.634	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	171	TRP	0	-0.067	-0.029	26.912	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	PHE	0	-0.001	-0.011	18.157	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	173	ARG	1	0.908	0.951	21.617	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.872	0.956	16.205	-0.181	-0.181	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.026	-0.007	14.085	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	176	PRO	0	-0.016	-0.011	14.927	0.008	0.008	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.951	0.960	16.982	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	178	GLN	0	0.044	0.060	20.462	0.016	0.016	0.000	0.000	0.000	0.000
180	A	179	MET	0	-0.050	-0.046	22.089	0.005	0.005	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.024	0.020	24.765	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.063	0.034	27.838	0.005	0.005	0.000	0.000	0.000	0.000
183	A	182	SER	0	0.007	0.001	29.110	0.002	0.002	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.035	-0.009	30.231	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.022	0.020	33.707	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	VAL	0	-0.026	-0.021	35.099	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.003	-0.002	37.877	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.829	-0.920	40.848	0.032	0.032	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.834	0.852	41.219	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	189	ASP	-1	-0.851	-0.888	45.304	0.027	0.027	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.032	-0.009	46.201	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.775	0.874	45.862	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.012	-0.004	41.589	0.002	0.002	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.958	0.986	37.101	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	194	THR	0	0.009	0.001	36.167	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.012	-0.006	32.710	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.015	0.002	32.161	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.007	-0.008	25.053	0.004	0.004	0.000	0.000	0.000	0.000
199	A	198	THR	0	0.009	-0.002	27.860	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	GLY	0	0.021	-0.003	26.796	0.002	0.002	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.853	-0.901	23.903	0.072	0.072	0.000	0.000	0.000	0.000
202	A	201	MET	0	0.001	0.000	20.740	0.003	0.003	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.013	0.002	19.229	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.029	-0.022	16.076	0.001	0.001	0.000	0.000	0.000	0.000
205	A	204	GLY	0	0.069	0.039	14.768	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.026	-0.025	12.709	0.016	0.016	0.000	0.000	0.000	0.000
207	A	206	TRP	0	0.074	0.038	14.769	-0.015	-0.015	0.000	0.000	0.000	0.000

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