FMO DATABASE

FMODB ID: K93R3

Calculation Name: 2HZS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZS

Chain ID: A

ChEMBL ID:

UniProt ID: P32585

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2238055.379119
FMO2-HF: Nuclear repulsion	2158898.871513
FMO2-HF: Total energy	-79156.507606
FMO2-MP2: Total energy	-79388.765668

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:2:GLY)

Summations of interaction energy for fragment #1(A:2: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.
-11.009	-4.944	3.131	-4.909	-4.286	-0.04

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.026

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	4	SER	0	-0.032	-0.058	3.821	0.229	1.900	-0.015	-0.930	-0.726	0.003
4	A	5	ALA	0	0.025	0.009	7.064	-0.003	-0.003	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.034	0.002	10.829	0.125	0.125	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.005	0.002	13.816	0.015	0.015	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.024	-0.013	17.184	0.031	0.031	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.015	-0.029	20.297	0.008	0.008	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.918	-0.951	23.458	-0.178	-0.178	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.882	0.947	26.288	0.143	0.143	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.027	0.005	26.903	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.044	-0.021	28.955	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.002	-0.014	28.520	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.016	0.016	28.402	0.003	0.003	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.056	0.028	25.300	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.006	0.013	22.618	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.016	-0.013	24.007	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.909	-0.942	26.087	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.014	-0.016	19.620	0.006	0.006	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.848	0.940	21.989	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.890	-0.955	23.067	0.019	0.019	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.059	-0.012	23.426	0.013	0.013	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.010	-0.007	17.975	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.027	-0.007	21.490	0.029	0.029	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.067	-0.032	23.949	0.024	0.024	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.070	-0.034	18.619	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.044	-0.006	18.432	0.029	0.029	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.007	0.031	16.202	0.008	0.008	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.046	-0.031	17.459	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.004	-0.007	18.187	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.922	0.980	13.691	-0.163	-0.163	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.906	-0.970	18.248	0.086	0.086	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.016	-0.003	17.969	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	35	TRP	0	-0.027	0.006	15.718	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.023	-0.023	18.004	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.007	-0.011	16.729	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.861	-0.902	19.185	-0.155	-0.155	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.033	0.012	18.742	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.894	0.953	21.657	0.217	0.217	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.031	0.022	23.553	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.052	-0.061	25.142	0.034	0.034	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.934	0.956	28.334	0.143	0.143	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.057	-0.007	30.997	0.012	0.012	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.024	-0.029	32.524	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.036	-0.013	34.755	0.010	0.010	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.950	0.951	37.097	0.097	0.097	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.027	0.016	39.173	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.058	-0.029	33.155	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.007	0.014	34.071	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.007	-0.012	34.237	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.931	-0.964	30.804	-0.203	-0.203	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.056	0.060	29.357	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.062	-0.067	26.564	0.012	0.012	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.893	0.925	28.957	0.172	0.172	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.013	-0.004	26.553	0.016	0.016	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.002	0.024	23.429	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	58	TYR	0	0.014	0.007	20.556	0.036	0.036	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.057	-0.045	20.704	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.022	0.019	15.446	0.029	0.029	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.003	-0.016	17.295	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.056	0.022	12.696	0.016	0.016	0.000	0.000	0.000	0.000
62	A	63	HIS	0	-0.057	-0.049	16.287	0.035	0.035	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.030	-0.030	16.870	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.019	0.027	12.558	0.093	0.093	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.056	-0.007	13.618	-0.057	-0.057	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.902	0.950	16.277	0.107	0.107	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.014	0.030	13.512	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.022	-0.002	17.344	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.014	0.022	13.519	0.008	0.008	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.001	-0.014	16.978	0.025	0.025	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.021	0.020	15.102	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.861	0.925	19.533	0.310	0.310	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.804	-0.871	22.035	-0.299	-0.299	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.018	-0.014	19.019	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.050	0.048	18.231	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.027	-0.007	15.214	0.022	0.022	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.024	0.002	17.306	0.015	0.015	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.030	0.024	13.335	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.054	-0.025	16.578	0.060	0.060	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.044	0.007	18.336	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.020	0.026	20.087	0.012	0.012	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.047	-0.026	20.690	0.022	0.022	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.048	0.006	22.657	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.060	-0.034	22.013	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.837	-0.915	18.266	-0.089	-0.089	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.104	-0.026	20.039	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.018	0.011	19.910	0.021	0.021	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.074	0.020	21.938	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.007	-0.008	24.595	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.001	0.002	23.781	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.004	-0.004	26.701	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.044	-0.018	29.022	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.003	-0.012	29.738	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.016	0.015	31.971	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.050	-0.010	28.844	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.016	0.012	27.278	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.026	0.007	29.648	0.007	0.007	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.003	-0.004	28.827	0.008	0.008	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.058	-0.036	29.141	0.005	0.005	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.026	0.005	25.053	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.894	-0.956	27.192	-0.100	-0.100	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.001	-0.009	24.387	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.091	0.039	22.111	0.014	0.014	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.725	-0.828	23.701	-0.227	-0.227	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.005	0.005	26.486	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.045	0.057	27.697	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.032	-0.017	25.796	0.008	0.008	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.060	-0.031	29.934	0.011	0.011	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.021	-0.049	32.327	0.009	0.009	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.900	0.942	33.300	0.101	0.101	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.005	0.008	30.053	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.051	0.040	33.841	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.034	-0.013	35.030	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.049	-0.026	32.875	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	TRP	0	0.029	0.002	28.508	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	117	MET	0	0.001	0.007	32.260	0.010	0.010	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.066	0.031	28.652	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.864	0.929	29.997	0.160	0.160	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.016	0.001	27.438	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.020	-0.020	25.694	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.014	0.006	23.562	0.017	0.017	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.935	0.969	23.572	0.107	0.107	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.070	0.041	21.595	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.951	-0.980	21.673	-0.115	-0.115	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.033	-0.027	23.340	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.043	0.034	19.573	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.880	-0.966	19.507	0.014	0.014	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.030	-0.027	13.926	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.018	-0.008	16.004	0.042	0.042	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.006	0.008	13.120	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.011	0.000	13.557	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.906	-0.950	13.625	0.534	0.534	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.043	0.025	9.930	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.040	-0.021	8.411	0.102	0.102	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.013	0.003	9.031	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.005	-0.006	10.610	-0.136	-0.136	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.897	0.943	10.191	0.150	0.150	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.003	0.018	14.982	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.021	0.029	18.433	0.024	0.024	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.018	0.017	20.710	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.011	0.013	20.272	0.004	0.004	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.014	0.009	24.200	0.011	0.011	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.043	0.032	27.314	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.053	-0.030	29.557	0.008	0.008	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.037	-0.039	32.465	0.005	0.005	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.026	0.025	33.210	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.002	-0.030	26.662	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.896	0.955	25.540	0.193	0.193	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.098	0.045	25.426	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.027	-0.001	21.369	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.017	-0.001	15.969	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.001	-0.008	15.058	0.040	0.040	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.825	-0.888	10.846	-0.532	-0.532	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.021	-0.001	10.409	0.128	0.128	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.055	0.029	6.301	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.003	-0.015	4.942	0.329	0.329	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.909	-0.942	2.721	1.677	2.700	0.296	-0.720	-0.600	-0.005
158	A	159	GLU	-1	-0.951	-0.985	3.468	3.408	3.883	0.021	-0.233	-0.262	-0.002
159	A	160	ALA	0	-0.022	-0.011	4.369	-1.074	-0.998	-0.001	-0.018	-0.057	0.000
160	A	161	GLY	0	-0.049	-0.015	5.382	-0.879	-0.892	-0.001	-0.001	0.016	0.000
161	A	162	GLU	-1	-0.931	-0.970	8.926	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.013	0.004	7.495	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.868	-0.962	9.678	-0.539	-0.539	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.010	0.005	12.748	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.854	0.931	8.074	-0.599	-0.599	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.004	0.011	12.277	0.011	0.011	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.044	0.024	13.727	0.026	0.026	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.004	-0.005	16.329	0.023	0.023	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.041	-0.029	14.448	0.023	0.023	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.854	-0.939	17.338	-0.293	-0.293	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.015	0.020	19.657	0.012	0.012	0.000	0.000	0.000	0.000
172	A	173	HIS	1	0.906	0.949	19.284	0.023	0.023	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.056	0.036	20.022	0.008	0.008	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.023	-0.014	23.483	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.945	-0.976	25.688	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.040	-0.014	24.478	0.005	0.005	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.830	0.884	28.148	0.042	0.042	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.068	0.040	25.228	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.819	0.949	25.927	0.086	0.086	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.949	-0.983	27.446	-0.172	-0.172	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.009	0.016	20.810	0.014	0.014	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.909	0.968	19.980	0.381	0.381	0.000	0.000	0.000	0.000
183	A	184	THR	0	0.051	0.011	15.572	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.061	-0.038	15.366	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.065	0.022	10.798	0.020	0.020	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.934	-0.941	11.217	-0.846	-0.846	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.019	-0.022	9.853	-0.169	-0.169	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.044	-0.022	11.780	0.243	0.243	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.008	0.004	12.508	-0.103	-0.103	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.067	-0.017	11.658	0.124	0.124	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.912	-0.969	14.776	-0.547	-0.547	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.042	-0.024	10.869	0.021	0.021	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.016	0.009	5.339	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	ASN	0	0.009	-0.010	7.738	0.077	0.077	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.768	-0.901	2.281	-13.296	-10.463	2.831	-3.007	-2.657	-0.036
196	A	197	ILE	0	-0.062	-0.020	6.165	0.278	0.278	0.000	0.000	0.000	0.000
197	A	198	CYS	0	-0.026	-0.015	9.222	0.271	0.271	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.765	-0.869	7.963	-1.921	-1.921	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.010	0.019	8.136	0.232	0.232	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.005	-0.013	9.814	0.214	0.214	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.018	-0.013	12.774	0.182	0.182	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.027	0.019	8.497	0.243	0.243	0.000	0.000	0.000	0.000
203	A	204	TYR	0	-0.062	-0.085	12.435	0.145	0.145	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.036	-0.021	15.976	0.076	0.076	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.890	0.970	16.679	0.614	0.614	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.063	-0.039	17.198	0.052	0.052	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.038	-0.013	19.055	0.049	0.049	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-1.019	-0.999	21.520	-0.350	-0.350	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)