FMO DATABASE

FMODB ID: N1KNQ

Calculation Name: 2ZZ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZZ8

Chain ID: A

ChEMBL ID:

UniProt ID: O34094

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2741559.583555
FMO2-HF: Nuclear repulsion	2653603.390929
FMO2-HF: Total energy	-87956.192626
FMO2-MP2: Total energy	-88215.683782

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:6:GLY)

Summations of interaction energy for fragment #1(A:6: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.
4.674	6.515	-0.014	-1.044	-0.783	0.006

Interaction energy analysis for fragmet #1(A:6:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : 0.043

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	8	PRO	0	0.032	0.015	3.782	-0.624	1.159	-0.013	-1.041	-0.729	0.006
4	A	9	SER	0	0.034	0.018	6.678	0.519	0.519	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.002	0.012	8.636	0.015	0.015	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.869	0.937	11.135	0.746	0.746	0.000	0.000	0.000	0.000
7	A	12	SER	0	0.052	0.014	14.520	0.020	0.020	0.000	0.000	0.000	0.000
8	A	13	SER	0	-0.104	-0.097	17.933	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	14	PHE	0	0.049	0.029	20.904	0.014	0.014	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.040	-0.024	20.906	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.030	-0.010	18.883	0.020	0.020	0.000	0.000	0.000	0.000
12	A	17	SER	0	-0.005	-0.019	22.113	0.033	0.033	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.812	-0.871	22.915	-0.239	-0.239	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.817	-0.882	23.507	-0.177	-0.177	0.000	0.000	0.000	0.000
15	A	20	THR	0	0.007	-0.002	25.387	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	21	ILE	0	0.014	-0.007	24.279	0.001	0.001	0.000	0.000	0.000	0.000
17	A	22	PRO	0	0.014	0.003	25.944	0.012	0.012	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.019	-0.006	28.948	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	24	THR	0	-0.011	-0.001	29.455	0.006	0.006	0.000	0.000	0.000	0.000
20	A	25	ASN	0	-0.071	-0.035	31.677	0.004	0.004	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.912	-0.948	27.439	-0.213	-0.213	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.034	-0.018	26.588	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	VAL	0	-0.001	-0.005	20.168	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.818	0.893	22.069	0.245	0.245	0.000	0.000	0.000	0.000
25	A	30	THR	0	0.011	0.009	17.424	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.026	-0.017	16.977	0.023	0.023	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.058	0.041	17.032	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	33	PRO	0	-0.003	0.006	12.946	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.025	-0.052	13.900	0.047	0.047	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.012	0.016	13.949	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	36	SER	0	-0.003	-0.001	14.868	0.043	0.043	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.016	-0.015	9.782	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	38	ILE	0	0.029	0.031	11.349	0.079	0.079	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.050	-0.016	6.786	-0.509	-0.509	0.000	0.000	0.000	0.000
35	A	40	TYR	0	0.017	0.008	9.898	0.169	0.169	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.055	0.021	4.963	-0.452	-0.394	-0.001	-0.003	-0.054	0.000
37	A	42	GLY	0	-0.005	-0.007	11.261	0.087	0.087	0.000	0.000	0.000	0.000
38	A	43	TYR	0	-0.085	-0.088	14.218	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.041	0.006	16.871	0.022	0.022	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.977	0.994	20.136	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	46	PRO	0	0.054	0.006	22.586	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.015	-0.001	25.372	0.010	0.010	0.000	0.000	0.000	0.000
43	A	48	GLN	0	0.005	0.015	22.529	0.009	0.009	0.000	0.000	0.000	0.000
44	A	49	ALA	0	0.015	0.010	26.812	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	50	PRO	0	-0.044	-0.021	27.054	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.791	-0.897	25.107	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	52	GLY	0	-0.017	-0.007	28.359	0.007	0.007	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.017	-0.004	29.457	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.007	-0.003	27.716	0.001	0.001	0.000	0.000	0.000	0.000
50	A	55	ASP	-1	-0.819	-0.914	30.695	-0.144	-0.144	0.000	0.000	0.000	0.000
51	A	56	GLY	0	-0.009	0.005	33.009	0.003	0.003	0.000	0.000	0.000	0.000
52	A	57	ASN	0	-0.029	-0.006	32.561	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.794	0.898	27.850	0.155	0.155	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.890	0.945	26.666	0.121	0.121	0.000	0.000	0.000	0.000
55	A	60	ALA	0	-0.001	0.017	25.201	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	61	TYR	0	-0.013	-0.019	21.954	0.012	0.012	0.000	0.000	0.000	0.000
57	A	62	TYR	0	-0.040	-0.027	22.879	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.024	-0.007	16.405	0.010	0.010	0.000	0.000	0.000	0.000
59	A	64	TYR	0	-0.012	-0.010	20.973	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	65	VAL	0	0.030	0.004	19.038	0.007	0.007	0.000	0.000	0.000	0.000
61	A	66	TRP	0	-0.038	-0.024	21.561	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	67	ILE	0	0.005	-0.004	21.630	0.004	0.004	0.000	0.000	0.000	0.000
63	A	68	PRO	0	0.068	0.025	22.182	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	69	ALA	0	0.010	-0.003	25.001	0.007	0.007	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.005	-0.001	25.629	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	71	ILE	0	-0.031	-0.005	21.892	0.000	0.000	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.004	-0.012	23.844	0.002	0.002	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.755	-0.846	20.164	-0.305	-0.305	0.000	0.000	0.000	0.000
69	A	74	MET	0	0.021	0.031	18.581	0.012	0.012	0.000	0.000	0.000	0.000
70	A	75	GLY	0	-0.009	0.010	16.852	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	76	VAL	0	-0.001	-0.004	15.640	0.000	0.000	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.856	0.916	7.580	1.578	1.578	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.037	0.000	13.219	0.007	0.007	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.012	-0.002	8.137	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	80	SER	0	-0.012	0.019	11.605	0.074	0.074	0.000	0.000	0.000	0.000
76	A	81	PRO	0	-0.005	0.004	12.687	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.072	-0.074	8.105	-0.150	-0.150	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.025	0.030	8.086	-0.091	-0.091	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.923	-0.971	9.696	0.404	0.404	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.034	-0.031	5.735	-0.183	-0.183	0.000	0.000	0.000	0.000
81	A	86	GLY	0	-0.021	0.010	5.819	0.809	0.809	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.937	-0.981	8.245	0.846	0.846	0.000	0.000	0.000	0.000
83	A	88	PRO	0	-0.046	-0.016	7.696	0.431	0.431	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.044	0.019	7.131	0.037	0.037	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.943	-0.978	8.042	0.407	0.407	0.000	0.000	0.000	0.000
86	A	91	GLY	0	0.018	0.018	9.173	-0.160	-0.160	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.850	-0.925	6.475	0.914	0.914	0.000	0.000	0.000	0.000
88	A	93	LEU	0	-0.009	0.000	9.771	0.012	0.012	0.000	0.000	0.000	0.000
89	A	94	VAL	0	0.040	0.013	10.369	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.019	-0.006	13.081	0.005	0.005	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.826	-0.936	16.367	0.180	0.180	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.078	-0.044	18.844	0.006	0.006	0.000	0.000	0.000	0.000
93	A	98	PHE	0	0.007	-0.003	9.744	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	99	LYS	1	0.932	0.959	15.137	-0.281	-0.281	0.000	0.000	0.000	0.000
95	A	100	ALA	0	-0.050	-0.019	16.210	0.011	0.011	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.037	0.018	16.380	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	102	THR	0	0.041	-0.014	17.057	0.038	0.038	0.000	0.000	0.000	0.000
98	A	103	PRO	0	0.032	0.008	14.595	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.919	-0.942	15.189	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.779	-0.845	17.525	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.758	0.887	12.379	-0.256	-0.256	0.000	0.000	0.000	0.000
102	A	107	SER	0	0.017	-0.016	13.105	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	108	MET	0	-0.026	0.016	14.437	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.019	-0.011	16.327	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	110	HIS	0	0.036	0.009	17.338	0.043	0.043	0.000	0.000	0.000	0.000
106	A	111	TRP	0	-0.059	-0.054	16.746	0.028	0.028	0.000	0.000	0.000	0.000
107	A	112	PHE	0	0.053	0.018	17.451	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.807	-0.863	17.874	-0.387	-0.387	0.000	0.000	0.000	0.000
109	A	114	THR	0	0.033	0.037	17.547	0.048	0.048	0.000	0.000	0.000	0.000
110	A	115	TRP	0	-0.077	-0.033	20.203	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.002	-0.020	17.972	0.010	0.010	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.821	0.905	22.523	0.155	0.155	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.016	0.010	21.988	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.830	-0.909	24.912	-0.119	-0.119	0.000	0.000	0.000	0.000
115	A	120	ARG	1	0.891	0.963	27.507	0.088	0.088	0.000	0.000	0.000	0.000
116	A	121	MET	0	-0.044	-0.016	28.480	0.000	0.000	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.009	-0.019	30.949	0.000	0.000	0.000	0.000	0.000	0.000
118	A	123	ALA	0	-0.044	-0.012	30.693	0.006	0.006	0.000	0.000	0.000	0.000
119	A	124	ILE	0	-0.009	-0.006	31.752	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	125	MET	0	0.021	0.032	32.077	0.002	0.002	0.000	0.000	0.000	0.000
121	A	126	PRO	0	0.114	0.051	28.840	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.861	-0.930	30.428	0.002	0.002	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.013	-0.003	33.026	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	129	ILE	0	0.010	0.013	26.751	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.007	0.001	30.541	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.824	0.892	31.456	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.018	0.019	31.803	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.023	-0.011	29.118	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.834	0.914	30.832	0.009	0.009	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.042	0.001	33.877	0.000	0.000	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.892	0.933	34.061	0.054	0.054	0.000	0.000	0.000	0.000
132	A	137	PRO	0	0.046	0.006	31.387	0.003	0.003	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.036	-0.011	33.035	0.005	0.005	0.000	0.000	0.000	0.000
134	A	139	GLN	0	0.020	0.023	34.426	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	147	GLY	0	0.057	0.025	32.260	0.003	0.003	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.823	-0.920	26.622	-0.184	-0.184	0.000	0.000	0.000	0.000
137	A	149	ASP	-1	-0.823	-0.894	27.458	-0.105	-0.105	0.000	0.000	0.000	0.000
138	A	150	THR	0	-0.056	-0.025	28.476	0.015	0.015	0.000	0.000	0.000	0.000
139	A	151	TYR	0	0.002	-0.015	29.426	0.002	0.002	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.917	0.977	24.772	0.226	0.226	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.780	-0.871	26.151	-0.169	-0.169	0.000	0.000	0.000	0.000
142	A	154	GLU	-1	-0.847	-0.902	22.729	-0.267	-0.267	0.000	0.000	0.000	0.000
143	A	155	ARG	1	0.868	0.927	23.852	0.152	0.152	0.000	0.000	0.000	0.000
144	A	156	HIS	1	0.844	0.912	23.143	0.278	0.278	0.000	0.000	0.000	0.000
145	A	157	ASN	0	0.032	0.037	17.947	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.934	0.957	17.526	0.345	0.345	0.000	0.000	0.000	0.000
147	A	159	TYR	0	0.026	0.001	15.161	0.016	0.016	0.000	0.000	0.000	0.000
148	A	160	ASN	0	0.003	0.006	10.592	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	161	SER	0	0.029	0.025	13.241	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	162	LEU	0	-0.052	-0.031	13.376	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	163	THR	0	0.013	0.005	17.037	0.053	0.053	0.000	0.000	0.000	0.000
152	A	164	ARG	1	0.798	0.886	16.920	0.446	0.446	0.000	0.000	0.000	0.000
153	A	165	ILE	0	-0.008	0.003	21.090	0.016	0.016	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.934	0.941	23.343	0.242	0.242	0.000	0.000	0.000	0.000
155	A	167	ILE	0	0.022	0.016	25.688	0.012	0.012	0.000	0.000	0.000	0.000
156	A	168	PRO	0	0.000	-0.017	28.815	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	169	ASN	0	-0.034	-0.017	31.990	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	170	PRO	0	-0.034	-0.002	27.384	0.007	0.007	0.000	0.000	0.000	0.000
159	A	171	PRO	0	0.025	0.032	28.773	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.882	0.926	26.837	0.184	0.184	0.000	0.000	0.000	0.000
161	A	173	SER	0	-0.021	-0.034	26.970	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	174	PHE	0	0.059	0.011	22.935	0.002	0.002	0.000	0.000	0.000	0.000
163	A	175	ASP	-1	-0.774	-0.881	25.704	-0.068	-0.068	0.000	0.000	0.000	0.000
164	A	176	ASP	-1	-0.831	-0.901	28.117	-0.100	-0.100	0.000	0.000	0.000	0.000
165	A	177	LEU	0	-0.095	-0.048	25.347	0.004	0.004	0.000	0.000	0.000	0.000
166	A	178	LYS	1	0.834	0.906	29.149	0.072	0.072	0.000	0.000	0.000	0.000
167	A	179	ASN	0	-0.048	-0.028	31.456	0.001	0.001	0.000	0.000	0.000	0.000
168	A	180	ILE	0	0.002	0.020	30.157	0.000	0.000	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.816	-0.915	33.504	-0.059	-0.059	0.000	0.000	0.000	0.000
170	A	182	THR	0	0.050	0.015	32.563	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	183	LYS	1	0.931	0.981	33.013	0.050	0.050	0.000	0.000	0.000	0.000
172	A	184	LYS	1	0.832	0.892	32.708	0.072	0.072	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.050	-0.011	27.742	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.017	0.006	24.545	0.003	0.003	0.000	0.000	0.000	0.000
175	A	187	VAL	0	-0.028	-0.021	27.967	0.008	0.008	0.000	0.000	0.000	0.000
176	A	188	ARG	1	0.818	0.905	27.093	0.006	0.006	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.029	0.004	26.830	0.001	0.001	0.000	0.000	0.000	0.000
178	A	190	LEU	0	-0.016	0.005	25.430	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	191	TYR	0	-0.043	-0.045	23.548	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	192	ARG	1	0.873	0.926	23.974	0.107	0.107	0.000	0.000	0.000	0.000
181	A	193	ILE	0	0.000	-0.002	18.634	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	194	SER	0	-0.030	-0.014	22.506	0.015	0.015	0.000	0.000	0.000	0.000
183	A	195	PHE	0	0.005	0.000	18.656	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	196	THR	0	0.023	-0.026	21.894	0.023	0.023	0.000	0.000	0.000	0.000
185	A	197	THR	0	-0.027	-0.020	21.836	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	198	TYR	0	-0.064	-0.054	23.816	0.035	0.035	0.000	0.000	0.000	0.000
187	A	199	LYS	1	0.882	0.955	25.779	0.144	0.144	0.000	0.000	0.000	0.000
188	A	200	PRO	0	0.012	-0.004	26.468	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	201	GLY	0	0.066	0.039	23.452	0.003	0.003	0.000	0.000	0.000	0.000
190	A	202	GLU	-1	-0.878	-0.953	22.770	-0.101	-0.101	0.000	0.000	0.000	0.000
191	A	203	VAL	0	-0.004	0.017	19.702	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.875	0.920	19.950	0.143	0.143	0.000	0.000	0.000	0.000
193	A	205	GLY	0	0.059	0.041	17.794	-0.033	-0.033	0.000	0.000	0.000	0.000
194	A	206	SER	0	-0.006	-0.006	12.418	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	207	PHE	0	0.000	-0.016	12.322	-0.046	-0.046	0.000	0.000	0.000	0.000
196	A	208	VAL	0	0.012	0.004	7.091	0.107	0.107	0.000	0.000	0.000	0.000
197	A	209	ALA	0	-0.026	-0.007	10.522	-0.128	-0.128	0.000	0.000	0.000	0.000
198	A	210	SER	0	-0.030	-0.018	8.725	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	211	VAL	0	0.002	-0.005	11.478	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	212	GLY	0	0.006	-0.001	13.794	0.027	0.027	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.005	-0.003	14.900	0.004	0.004	0.000	0.000	0.000	0.000
202	A	214	LEU	0	-0.026	-0.016	17.721	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	215	PHE	0	0.051	0.028	19.597	0.007	0.007	0.000	0.000	0.000	0.000
204	A	216	PRO	0	0.007	-0.002	22.913	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	217	PRO	0	0.016	0.010	25.092	0.009	0.009	0.000	0.000	0.000	0.000
206	A	218	GLY	0	-0.011	-0.001	25.319	0.006	0.006	0.000	0.000	0.000	0.000
207	A	219	ILE	0	-0.039	-0.011	25.186	0.011	0.011	0.000	0.000	0.000	0.000
208	A	220	PRO	0	-0.012	-0.003	22.738	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	221	GLY	0	0.006	0.003	19.511	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	222	VAL	0	0.008	0.003	20.585	0.022	0.022	0.000	0.000	0.000	0.000
211	A	223	SER	0	-0.012	-0.007	16.267	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	224	PRO	0	0.008	0.014	16.072	0.005	0.005	0.000	0.000	0.000	0.000
213	A	225	LEU	0	0.016	0.018	17.644	0.020	0.020	0.000	0.000	0.000	0.000
214	A	226	ILE	0	0.011	-0.012	14.855	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	227	HIS	0	0.051	0.027	18.743	0.013	0.013	0.000	0.000	0.000	0.000
216	A	228	SER	0	0.042	0.027	20.208	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	229	ASN	0	-0.008	-0.004	21.581	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	230	PRO	0	0.060	0.019	24.655	0.009	0.009	0.000	0.000	0.000	0.000
219	A	231	GLU	-1	-0.863	-0.930	26.854	0.008	0.008	0.000	0.000	0.000	0.000
220	A	232	GLU	-1	-0.860	-0.906	23.927	0.066	0.066	0.000	0.000	0.000	0.000
221	A	233	LEU	0	-0.011	-0.002	21.931	0.008	0.008	0.000	0.000	0.000	0.000
222	A	234	GLN	0	0.030	0.013	24.616	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	235	LYS	1	0.847	0.907	27.119	-0.051	-0.051	0.000	0.000	0.000	0.000
224	A	236	GLN	0	0.013	0.001	20.477	0.001	0.001	0.000	0.000	0.000	0.000
225	A	237	ALA	0	0.016	-0.003	25.066	0.005	0.005	0.000	0.000	0.000	0.000
226	A	238	ILE	0	-0.040	-0.022	26.306	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	239	ALA	0	0.006	0.016	26.583	0.001	0.001	0.000	0.000	0.000	0.000
228	A	240	ALA	0	-0.058	-0.030	24.429	0.005	0.005	0.000	0.000	0.000	0.000
229	A	241	GLU	-1	-0.869	-0.916	26.369	0.003	0.003	0.000	0.000	0.000	0.000
230	A	242	GLU	-1	-0.977	-0.967	29.620	0.063	0.063	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLY)