FMO DATABASE

FMODB ID: J3NQ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2742283.315211
FMO2-HF: Nuclear repulsion	2654326.608505
FMO2-HF: Total energy	-87956.706705
FMO2-MP2: Total energy	-88216.176176

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.
4.431	5.906	-0.004	-0.828	-0.642	0.004

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 : 0.084 / q_NPA : 0.045

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	0.017	0.008	3.855	-0.138	1.337	-0.004	-0.828	-0.642	0.004
4	A	9	SER	0	0.020	0.011	6.610	0.533	0.533	0.000	0.000	0.000	0.000
5	A	10	LEU	0	0.015	0.020	8.438	0.023	0.023	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.849	0.930	11.063	0.670	0.670	0.000	0.000	0.000	0.000
7	A	12	SER	0	0.048	0.018	14.331	0.010	0.010	0.000	0.000	0.000	0.000
8	A	13	SER	0	-0.086	-0.088	17.869	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	14	PHE	0	0.055	0.029	20.783	0.014	0.014	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.038	-0.024	20.611	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.037	-0.008	18.833	0.020	0.020	0.000	0.000	0.000	0.000
12	A	17	SER	0	-0.016	-0.033	22.006	0.029	0.029	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.796	-0.886	23.007	-0.212	-0.212	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.817	-0.878	23.075	-0.141	-0.141	0.000	0.000	0.000	0.000
15	A	20	THR	0	-0.006	-0.012	25.183	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	21	ILE	0	0.019	0.006	24.270	0.005	0.005	0.000	0.000	0.000	0.000
17	A	22	PRO	0	0.023	-0.003	25.823	0.010	0.010	0.000	0.000	0.000	0.000
18	A	23	GLY	0	-0.018	-0.003	28.815	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	24	THR	0	-0.037	-0.003	29.352	0.002	0.002	0.000	0.000	0.000	0.000
20	A	25	ASN	0	-0.053	-0.037	31.484	0.003	0.003	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.905	-0.942	27.136	-0.194	-0.194	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.039	-0.029	26.485	0.005	0.005	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.003	0.010	19.670	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.841	0.905	21.788	0.224	0.224	0.000	0.000	0.000	0.000
25	A	30	THR	0	0.012	0.015	17.763	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.024	-0.012	16.873	0.024	0.024	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.051	0.039	16.539	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	33	PRO	0	-0.004	-0.008	12.657	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.041	-0.048	13.798	0.038	0.038	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.025	0.019	14.065	0.009	0.009	0.000	0.000	0.000	0.000
31	A	36	SER	0	-0.017	-0.015	15.089	0.056	0.056	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.030	-0.018	10.044	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	38	ILE	0	0.015	0.019	11.902	0.087	0.087	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.033	-0.011	7.139	-0.472	-0.472	0.000	0.000	0.000	0.000
35	A	40	TYR	0	0.042	0.020	10.174	0.140	0.140	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.019	-0.005	5.502	-0.351	-0.351	0.000	0.000	0.000	0.000
37	A	42	GLY	0	0.007	0.014	11.711	0.095	0.095	0.000	0.000	0.000	0.000
38	A	43	TYR	0	-0.072	-0.088	14.754	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.028	0.015	17.433	0.030	0.030	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.918	0.967	20.695	0.035	0.035	0.000	0.000	0.000	0.000
41	A	46	PRO	0	0.033	-0.001	22.869	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.002	0.006	25.872	0.011	0.011	0.000	0.000	0.000	0.000
43	A	48	GLN	0	-0.007	0.005	23.135	0.006	0.006	0.000	0.000	0.000	0.000
44	A	49	ALA	0	0.023	0.014	27.322	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	50	PRO	0	-0.046	-0.019	27.361	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.791	-0.893	25.214	-0.112	-0.112	0.000	0.000	0.000	0.000
47	A	52	GLY	0	-0.004	0.003	28.545	0.008	0.008	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.020	-0.005	29.850	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.022	0.006	28.172	0.003	0.003	0.000	0.000	0.000	0.000
50	A	55	ASP	-1	-0.798	-0.900	31.186	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	56	GLY	0	0.007	0.017	33.381	0.004	0.004	0.000	0.000	0.000	0.000
52	A	57	ASN	0	-0.072	-0.031	32.739	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.775	0.886	28.183	0.175	0.175	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.902	0.947	26.171	0.161	0.161	0.000	0.000	0.000	0.000
55	A	60	ALA	0	-0.024	0.011	25.685	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	61	TYR	0	-0.003	-0.010	22.596	0.011	0.011	0.000	0.000	0.000	0.000
57	A	62	TYR	0	-0.051	-0.046	23.575	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.024	-0.012	16.463	0.000	0.000	0.000	0.000	0.000	0.000
59	A	64	TYR	0	-0.037	-0.026	21.021	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	65	VAL	0	0.019	-0.005	19.315	0.002	0.002	0.000	0.000	0.000	0.000
61	A	66	TRP	0	-0.036	-0.020	21.875	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	67	ILE	0	0.020	0.001	22.090	0.000	0.000	0.000	0.000	0.000	0.000
63	A	68	PRO	0	0.061	0.022	22.863	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	69	ALA	0	-0.010	-0.007	25.236	0.007	0.007	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.006	0.003	25.677	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	71	ILE	0	-0.036	-0.008	21.919	0.002	0.002	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.027	0.003	24.231	0.000	0.000	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.766	-0.848	20.171	-0.289	-0.289	0.000	0.000	0.000	0.000
69	A	74	MET	0	0.003	0.012	18.808	0.016	0.016	0.000	0.000	0.000	0.000
70	A	75	GLY	0	-0.005	0.003	16.972	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	VAL	0	-0.006	-0.011	15.979	0.007	0.007	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.860	0.910	7.773	1.562	1.562	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.041	-0.001	13.413	0.005	0.005	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.005	-0.006	8.222	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	80	SER	0	0.014	0.017	11.947	0.051	0.051	0.000	0.000	0.000	0.000
76	A	81	PRO	0	-0.036	0.001	13.207	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.061	-0.063	9.020	-0.134	-0.134	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.015	0.026	8.545	-0.183	-0.183	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.857	-0.935	10.370	0.213	0.213	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.034	-0.024	6.129	-0.163	-0.163	0.000	0.000	0.000	0.000
81	A	86	GLY	0	-0.017	0.007	6.024	0.651	0.651	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.927	-0.971	8.582	0.624	0.624	0.000	0.000	0.000	0.000
83	A	88	PRO	0	-0.047	-0.024	7.539	0.415	0.415	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.028	0.016	7.208	0.164	0.164	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.918	-0.966	8.052	0.457	0.457	0.000	0.000	0.000	0.000
86	A	91	GLY	0	0.001	0.011	9.708	-0.144	-0.144	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.820	-0.898	6.475	0.511	0.511	0.000	0.000	0.000	0.000
88	A	93	LEU	0	0.001	0.004	10.014	0.034	0.034	0.000	0.000	0.000	0.000
89	A	94	VAL	0	0.028	0.015	10.300	-0.099	-0.099	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.012	-0.017	12.958	0.024	0.024	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.821	-0.924	16.396	0.101	0.101	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.031	-0.015	19.065	0.003	0.003	0.000	0.000	0.000	0.000
93	A	98	PHE	0	0.029	0.005	10.416	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	99	LYS	1	0.839	0.904	15.124	-0.150	-0.150	0.000	0.000	0.000	0.000
95	A	100	ALA	0	-0.030	-0.008	16.591	0.014	0.014	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.058	0.003	16.551	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	102	THR	0	0.023	-0.035	17.256	0.026	0.026	0.000	0.000	0.000	0.000
98	A	103	PRO	0	0.033	0.002	15.258	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.929	-0.939	15.516	-0.123	-0.123	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.781	-0.841	17.657	-0.100	-0.100	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.815	0.909	12.805	-0.140	-0.140	0.000	0.000	0.000	0.000
102	A	107	SER	0	0.001	-0.005	13.403	-0.114	-0.114	0.000	0.000	0.000	0.000
103	A	108	MET	0	-0.006	0.016	14.589	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	109	PRO	0	-0.016	-0.006	16.757	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	110	HIS	0	0.037	0.010	17.871	0.056	0.056	0.000	0.000	0.000	0.000
106	A	111	TRP	0	-0.074	-0.059	17.310	0.033	0.033	0.000	0.000	0.000	0.000
107	A	112	PHE	0	0.059	0.030	17.650	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	113	ASP	-1	-0.808	-0.874	18.322	-0.399	-0.399	0.000	0.000	0.000	0.000
109	A	114	THR	0	0.021	0.032	18.029	0.044	0.044	0.000	0.000	0.000	0.000
110	A	115	TRP	0	-0.059	-0.028	20.622	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.000	-0.010	17.987	0.006	0.006	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.789	0.882	22.493	0.170	0.170	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.014	0.015	22.299	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.786	-0.864	25.040	-0.135	-0.135	0.000	0.000	0.000	0.000
115	A	120	ARG	1	0.887	0.941	27.695	0.092	0.092	0.000	0.000	0.000	0.000
116	A	121	MET	0	-0.040	-0.013	28.386	0.000	0.000	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.004	-0.005	30.945	0.003	0.003	0.000	0.000	0.000	0.000
118	A	123	ALA	0	-0.052	-0.028	31.032	0.006	0.006	0.000	0.000	0.000	0.000
119	A	124	ILE	0	0.008	0.006	31.796	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	125	MET	0	0.007	0.028	32.545	0.003	0.003	0.000	0.000	0.000	0.000
121	A	126	PRO	0	0.104	0.048	29.242	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.836	-0.924	30.680	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.025	0.008	33.347	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	129	ILE	0	0.013	0.020	26.928	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.003	-0.005	30.675	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.801	0.893	31.589	0.013	0.013	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.021	0.004	31.915	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.009	-0.008	29.031	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.822	0.917	30.687	0.027	0.027	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.009	0.012	33.707	0.000	0.000	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.902	0.943	34.025	0.062	0.062	0.000	0.000	0.000	0.000
132	A	137	PRO	0	0.043	0.002	31.292	0.004	0.004	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.031	-0.008	33.064	0.007	0.007	0.000	0.000	0.000	0.000
134	A	139	GLN	0	0.023	0.024	34.274	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	147	GLY	0	0.065	0.027	32.318	0.003	0.003	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.845	-0.934	26.658	-0.179	-0.179	0.000	0.000	0.000	0.000
137	A	149	ASP	-1	-0.820	-0.897	27.697	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	150	THR	0	-0.070	-0.025	28.741	0.011	0.011	0.000	0.000	0.000	0.000
139	A	151	TYR	0	-0.008	-0.019	29.566	0.001	0.001	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.874	0.945	24.911	0.230	0.230	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.775	-0.868	26.341	-0.179	-0.179	0.000	0.000	0.000	0.000
142	A	154	GLU	-1	-0.809	-0.884	22.659	-0.272	-0.272	0.000	0.000	0.000	0.000
143	A	155	ARG	1	0.853	0.920	23.894	0.156	0.156	0.000	0.000	0.000	0.000
144	A	156	HIS	1	0.857	0.909	23.208	0.299	0.299	0.000	0.000	0.000	0.000
145	A	157	ASN	0	0.036	0.046	17.888	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.939	0.965	17.122	0.372	0.372	0.000	0.000	0.000	0.000
147	A	159	TYR	0	0.019	-0.004	15.039	0.017	0.017	0.000	0.000	0.000	0.000
148	A	160	ASN	0	0.015	0.013	10.726	-0.118	-0.118	0.000	0.000	0.000	0.000
149	A	161	SER	0	0.013	0.011	13.010	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	162	LEU	0	-0.042	-0.022	13.030	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	163	THR	0	0.020	0.009	16.845	0.062	0.062	0.000	0.000	0.000	0.000
152	A	164	ARG	1	0.800	0.894	16.962	0.416	0.416	0.000	0.000	0.000	0.000
153	A	165	ILE	0	-0.006	-0.001	21.208	0.015	0.015	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.920	0.945	23.435	0.230	0.230	0.000	0.000	0.000	0.000
155	A	167	ILE	0	0.034	0.028	25.968	0.010	0.010	0.000	0.000	0.000	0.000
156	A	168	PRO	0	-0.025	-0.027	29.058	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	169	ASN	0	-0.026	-0.013	31.872	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	170	PRO	0	-0.025	-0.001	27.110	0.007	0.007	0.000	0.000	0.000	0.000
159	A	171	PRO	0	-0.004	0.021	28.678	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.871	0.930	26.529	0.157	0.157	0.000	0.000	0.000	0.000
161	A	173	SER	0	-0.031	-0.055	26.459	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	174	PHE	0	0.047	-0.004	22.768	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	ASP	-1	-0.782	-0.889	25.172	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	176	ASP	-1	-0.814	-0.878	27.899	-0.087	-0.087	0.000	0.000	0.000	0.000
165	A	177	LEU	0	-0.060	-0.026	25.384	0.002	0.002	0.000	0.000	0.000	0.000
166	A	178	LYS	1	0.825	0.902	28.920	0.047	0.047	0.000	0.000	0.000	0.000
167	A	179	ASN	0	-0.043	-0.025	31.417	0.001	0.001	0.000	0.000	0.000	0.000
168	A	180	ILE	0	-0.003	0.017	30.225	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.816	-0.911	33.555	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	182	THR	0	0.051	0.013	32.567	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	183	LYS	1	0.919	0.972	33.381	0.050	0.050	0.000	0.000	0.000	0.000
172	A	184	LYS	1	0.845	0.902	33.011	0.065	0.065	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.037	-0.007	28.000	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	186	LEU	0	-0.021	-0.002	24.721	0.003	0.003	0.000	0.000	0.000	0.000
175	A	187	VAL	0	-0.004	-0.006	28.093	0.008	0.008	0.000	0.000	0.000	0.000
176	A	188	ARG	1	0.808	0.885	27.605	0.010	0.010	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.021	0.005	27.490	0.002	0.002	0.000	0.000	0.000	0.000
178	A	190	LEU	0	-0.027	0.004	25.750	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	191	TYR	0	-0.039	-0.035	24.003	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	192	ARG	1	0.876	0.931	24.409	0.127	0.127	0.000	0.000	0.000	0.000
181	A	193	ILE	0	0.004	0.012	18.272	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	194	SER	0	-0.022	-0.029	22.378	0.013	0.013	0.000	0.000	0.000	0.000
183	A	195	PHE	0	-0.037	-0.022	19.058	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	196	THR	0	0.023	-0.031	22.345	0.022	0.022	0.000	0.000	0.000	0.000
185	A	197	THR	0	-0.033	-0.027	22.257	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	198	TYR	0	-0.055	-0.052	24.288	0.036	0.036	0.000	0.000	0.000	0.000
187	A	199	LYS	1	0.881	0.948	26.207	0.172	0.172	0.000	0.000	0.000	0.000
188	A	200	PRO	0	0.047	0.012	26.482	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	201	GLY	0	0.054	0.042	23.976	0.010	0.010	0.000	0.000	0.000	0.000
190	A	202	GLU	-1	-0.885	-0.961	23.372	-0.138	-0.138	0.000	0.000	0.000	0.000
191	A	203	VAL	0	0.004	0.021	20.301	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.849	0.911	20.625	0.189	0.189	0.000	0.000	0.000	0.000
193	A	205	GLY	0	0.057	0.037	18.629	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	206	SER	0	-0.033	-0.025	13.173	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	207	PHE	0	-0.008	-0.025	12.878	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	208	VAL	0	0.015	0.008	7.595	0.080	0.080	0.000	0.000	0.000	0.000
197	A	209	ALA	0	-0.014	-0.001	10.918	-0.077	-0.077	0.000	0.000	0.000	0.000
198	A	210	SER	0	-0.023	-0.004	8.841	-0.054	-0.054	0.000	0.000	0.000	0.000
199	A	211	VAL	0	-0.013	-0.016	11.447	0.004	0.004	0.000	0.000	0.000	0.000
200	A	212	GLY	0	0.010	0.005	13.853	0.029	0.029	0.000	0.000	0.000	0.000
201	A	213	LEU	0	0.003	0.011	15.164	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	214	LEU	0	-0.014	-0.016	17.814	0.001	0.001	0.000	0.000	0.000	0.000
203	A	215	PHE	0	0.074	0.041	19.807	0.002	0.002	0.000	0.000	0.000	0.000
204	A	216	PRO	0	0.014	-0.004	23.072	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	217	PRO	0	-0.004	0.007	25.090	0.012	0.012	0.000	0.000	0.000	0.000
206	A	218	GLY	0	-0.002	0.006	25.322	0.003	0.003	0.000	0.000	0.000	0.000
207	A	219	ILE	0	-0.039	-0.012	25.442	0.010	0.010	0.000	0.000	0.000	0.000
208	A	220	PRO	0	-0.013	-0.011	23.134	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	221	GLY	0	-0.003	0.010	19.860	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	222	VAL	0	0.007	-0.005	20.786	0.023	0.023	0.000	0.000	0.000	0.000
211	A	223	SER	0	0.009	-0.003	16.231	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	224	PRO	0	-0.019	0.004	16.647	0.004	0.004	0.000	0.000	0.000	0.000
213	A	225	LEU	0	0.020	0.020	18.372	0.021	0.021	0.000	0.000	0.000	0.000
214	A	226	ILE	0	-0.002	-0.019	15.290	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	227	HIS	0	0.048	0.032	18.655	0.005	0.005	0.000	0.000	0.000	0.000
216	A	228	SER	0	0.013	0.004	20.319	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	229	ASN	0	0.040	0.021	21.981	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	230	PRO	0	0.028	-0.004	24.900	0.009	0.009	0.000	0.000	0.000	0.000
219	A	231	GLU	-1	-0.855	-0.923	26.916	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	232	GLU	-1	-0.841	-0.905	23.918	0.030	0.030	0.000	0.000	0.000	0.000
221	A	233	LEU	0	-0.012	0.003	22.044	0.009	0.009	0.000	0.000	0.000	0.000
222	A	234	GLN	0	0.038	0.021	24.585	0.001	0.001	0.000	0.000	0.000	0.000
223	A	235	LYS	1	0.831	0.906	27.036	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	236	GLN	0	-0.002	-0.006	20.432	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	237	ALA	0	0.027	-0.001	24.982	0.006	0.006	0.000	0.000	0.000	0.000
226	A	238	ILE	0	-0.048	-0.025	26.380	0.000	0.000	0.000	0.000	0.000	0.000
227	A	239	ALA	0	0.020	0.015	26.678	0.002	0.002	0.000	0.000	0.000	0.000
228	A	240	ALA	0	-0.064	-0.024	24.720	0.007	0.007	0.000	0.000	0.000	0.000
229	A	241	GLU	-1	-0.840	-0.900	26.640	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	242	GLU	-1	-0.989	-0.975	30.012	0.052	0.052	0.000	0.000	0.000	0.000

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