FMO DATABASE

FMODB ID: 396GL

Calculation Name: 4ZQ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZQ8

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0M3

Base Structure: X-ray

Registration Date: 2023-09-20

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5030713.971709
FMO2-HF: Nuclear repulsion	4903352.505171
FMO2-HF: Total energy	-127361.466538
FMO2-MP2: Total energy	-127737.185086

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:28:GLY)

Summations of interaction energy for fragment #1(A:28: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.
-9.737	-5.995	0.324	-1.934	-2.13	-0.002

Interaction energy analysis for fragmet #1(A:28:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.012

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	30	ALA	0	0.032	0.012	3.719	-1.522	0.349	-0.010	-0.934	-0.926	0.004
4	A	31	VAL	0	-0.014	-0.019	5.224	-0.634	-0.571	-0.001	-0.006	-0.056	0.000
5	A	32	PRO	0	0.002	-0.004	8.991	0.239	0.239	0.000	0.000	0.000	0.000
6	A	33	GLY	0	-0.033	-0.017	10.011	-0.179	-0.179	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.003	0.018	9.329	-0.172	-0.172	0.000	0.000	0.000	0.000
8	A	35	ARG	1	0.779	0.872	10.804	-0.171	-0.171	0.000	0.000	0.000	0.000
9	A	36	TYR	0	0.017	-0.003	4.505	-0.171	-0.111	-0.001	-0.009	-0.049	0.000
10	A	37	ARG	1	0.843	0.888	10.393	-0.384	-0.384	0.000	0.000	0.000	0.000
11	A	38	PRO	0	-0.008	-0.010	7.360	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	39	ALA	0	0.079	0.062	7.071	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	40	ALA	0	-0.040	-0.019	7.619	-0.178	-0.178	0.000	0.000	0.000	0.000
14	A	41	PRO	0	0.002	-0.002	8.453	-0.069	-0.069	0.000	0.000	0.000	0.000
15	A	42	ALA	0	0.033	0.015	9.534	0.131	0.131	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.821	-0.912	12.299	-0.270	-0.270	0.000	0.000	0.000	0.000
17	A	44	PRO	0	0.013	-0.002	14.616	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	45	GLU	-1	-0.924	-0.952	16.220	-0.174	-0.174	0.000	0.000	0.000	0.000
19	A	46	LYS	1	0.892	0.929	18.213	0.217	0.217	0.000	0.000	0.000	0.000
20	A	47	VAL	0	-0.027	-0.005	13.902	0.005	0.005	0.000	0.000	0.000	0.000
21	A	48	GLU	-1	-0.830	-0.895	17.310	-0.248	-0.248	0.000	0.000	0.000	0.000
22	A	49	GLU	-1	-0.784	-0.873	19.818	-0.152	-0.152	0.000	0.000	0.000	0.000
23	A	50	ILE	0	-0.062	-0.036	19.625	0.020	0.020	0.000	0.000	0.000	0.000
24	A	51	ASP	-1	-0.774	-0.903	17.780	-0.366	-0.366	0.000	0.000	0.000	0.000
25	A	52	ARG	1	0.793	0.885	21.261	0.231	0.231	0.000	0.000	0.000	0.000
26	A	53	ARG	1	0.791	0.892	24.660	0.172	0.172	0.000	0.000	0.000	0.000
27	A	54	LEU	0	-0.012	0.007	21.003	0.017	0.017	0.000	0.000	0.000	0.000
28	A	55	GLU	-1	-0.802	-0.874	24.738	-0.185	-0.185	0.000	0.000	0.000	0.000
29	A	56	THR	0	-0.060	-0.047	26.258	0.016	0.016	0.000	0.000	0.000	0.000
30	A	57	TRP	0	0.005	-0.015	27.524	0.007	0.007	0.000	0.000	0.000	0.000
31	A	58	ALA	0	0.023	0.006	27.217	0.010	0.010	0.000	0.000	0.000	0.000
32	A	59	ARG	1	0.763	0.849	28.362	0.168	0.168	0.000	0.000	0.000	0.000
33	A	60	GLU	-1	-0.991	-0.981	31.963	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	61	LEU	0	-0.064	-0.017	31.419	0.009	0.009	0.000	0.000	0.000	0.000
35	A	62	ASP	-1	-0.953	-0.979	33.824	-0.097	-0.097	0.000	0.000	0.000	0.000
36	A	63	LEU	0	-0.050	-0.018	29.128	0.004	0.004	0.000	0.000	0.000	0.000
37	A	64	PHE	0	0.005	0.007	25.963	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	65	PRO	0	0.051	0.035	29.341	0.010	0.010	0.000	0.000	0.000	0.000
39	A	66	SER	0	-0.022	-0.014	32.231	0.002	0.002	0.000	0.000	0.000	0.000
40	A	67	GLU	-1	-0.909	-0.934	30.718	-0.142	-0.142	0.000	0.000	0.000	0.000
41	A	68	TRP	0	-0.065	-0.030	30.471	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	69	SER	0	-0.068	-0.063	29.436	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	70	GLY	0	0.013	0.017	25.921	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	71	ASP	-1	-0.860	-0.939	20.430	-0.325	-0.325	0.000	0.000	0.000	0.000
45	A	72	PHE	0	0.039	0.018	21.515	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	73	ALA	0	0.008	-0.007	18.125	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	74	GLU	-1	-0.939	-0.961	16.539	-0.422	-0.422	0.000	0.000	0.000	0.000
48	A	75	PHE	0	-0.060	-0.035	15.897	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	76	GLN	0	-0.034	-0.006	11.019	-0.187	-0.187	0.000	0.000	0.000	0.000
50	A	77	PHE	0	0.078	0.031	14.532	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.048	0.022	16.929	0.015	0.015	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.796	0.874	6.944	1.563	1.563	0.000	0.000	0.000	0.000
53	A	80	ALA	0	-0.022	0.003	12.640	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	81	VAL	0	0.078	0.032	13.642	0.031	0.031	0.000	0.000	0.000	0.000
55	A	82	VAL	0	-0.062	-0.019	14.466	0.035	0.035	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.054	-0.028	8.602	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	84	GLN	0	-0.039	-0.015	12.498	0.083	0.083	0.000	0.000	0.000	0.000
58	A	85	HIS	0	0.015	-0.007	14.697	0.039	0.039	0.000	0.000	0.000	0.000
59	A	86	PRO	0	0.026	0.016	14.712	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	87	GLY	0	-0.033	-0.008	16.791	0.008	0.008	0.000	0.000	0.000	0.000
61	A	88	ALA	0	-0.001	0.000	20.094	0.013	0.013	0.000	0.000	0.000	0.000
62	A	89	ALA	0	-0.036	-0.013	22.102	0.000	0.000	0.000	0.000	0.000	0.000
63	A	90	ASP	-1	-0.830	-0.904	25.239	-0.093	-0.093	0.000	0.000	0.000	0.000
64	A	91	LEU	0	0.041	0.001	22.813	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	92	GLU	-1	-0.906	-0.914	24.956	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	93	ARG	1	0.864	0.895	25.454	0.080	0.080	0.000	0.000	0.000	0.000
67	A	94	LEU	0	0.008	0.013	19.151	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	95	THR	0	-0.031	-0.046	22.209	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	96	ALA	0	-0.014	-0.008	24.346	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	97	ALA	0	0.015	0.008	21.287	0.004	0.004	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.016	0.004	20.946	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	99	LYS	1	0.829	0.900	21.918	0.116	0.116	0.000	0.000	0.000	0.000
73	A	100	LEU	0	-0.018	0.001	24.344	0.004	0.004	0.000	0.000	0.000	0.000
74	A	101	LEU	0	0.026	0.028	17.238	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	102	LEU	0	-0.027	-0.007	21.935	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	103	ALA	0	0.004	-0.014	23.342	0.004	0.004	0.000	0.000	0.000	0.000
77	A	104	GLU	-1	-0.855	-0.946	22.602	-0.118	-0.118	0.000	0.000	0.000	0.000
78	A	105	ASN	0	-0.064	-0.040	19.735	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	106	ILE	0	0.000	0.013	23.346	0.004	0.004	0.000	0.000	0.000	0.000
80	A	107	VAL	0	0.025	0.011	26.560	0.008	0.008	0.000	0.000	0.000	0.000
81	A	108	ASP	-1	-0.819	-0.900	23.625	-0.108	-0.108	0.000	0.000	0.000	0.000
82	A	109	ASN	0	-0.028	-0.022	24.650	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	110	CYS	0	-0.056	-0.023	26.349	0.006	0.006	0.000	0.000	0.000	0.000
84	A	111	TYR	0	-0.169	-0.141	29.773	0.011	0.011	0.000	0.000	0.000	0.000
85	A	112	CYS	0	-0.073	-0.031	27.457	0.012	0.012	0.000	0.000	0.000	0.000
86	A	113	GLU	-1	-0.940	-0.947	24.546	-0.118	-0.118	0.000	0.000	0.000	0.000
87	A	114	GLU	-1	-0.921	-0.940	28.120	-0.121	-0.121	0.000	0.000	0.000	0.000
88	A	115	ASP	-1	-0.914	-0.948	31.220	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	116	GLU	-1	-0.840	-0.908	34.856	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	117	GLY	0	0.023	0.016	37.643	0.001	0.001	0.000	0.000	0.000	0.000
91	A	118	ARG	1	0.943	0.950	39.279	0.059	0.059	0.000	0.000	0.000	0.000
92	A	119	GLY	0	-0.027	-0.014	42.459	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	120	GLY	0	0.023	0.019	44.359	0.001	0.001	0.000	0.000	0.000	0.000
94	A	121	ALA	0	-0.080	-0.035	43.391	0.003	0.003	0.000	0.000	0.000	0.000
95	A	122	HIS	0	-0.051	-0.046	40.351	0.000	0.000	0.000	0.000	0.000	0.000
96	A	123	ARG	1	0.932	0.958	40.426	0.053	0.053	0.000	0.000	0.000	0.000
97	A	124	GLY	0	0.029	0.018	39.045	0.003	0.003	0.000	0.000	0.000	0.000
98	A	125	LEU	0	0.046	0.022	31.921	0.000	0.000	0.000	0.000	0.000	0.000
99	A	126	GLY	0	0.044	0.012	36.011	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	127	GLY	0	-0.011	-0.002	38.023	0.000	0.000	0.000	0.000	0.000	0.000
101	A	128	ARG	1	0.858	0.933	33.825	0.075	0.075	0.000	0.000	0.000	0.000
102	A	129	LEU	0	0.065	0.033	31.347	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	130	ILE	0	-0.036	-0.010	35.218	0.001	0.001	0.000	0.000	0.000	0.000
104	A	131	MET	0	-0.032	-0.011	38.278	0.002	0.002	0.000	0.000	0.000	0.000
105	A	132	ALA	0	0.080	0.038	32.916	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	133	GLN	0	0.013	0.009	33.993	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	134	SER	0	-0.030	-0.024	35.777	0.001	0.001	0.000	0.000	0.000	0.000
108	A	135	ALA	0	-0.030	-0.012	34.994	0.001	0.001	0.000	0.000	0.000	0.000
109	A	136	LEU	0	-0.027	-0.015	31.033	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	137	ASP	-1	-0.950	-0.960	35.270	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	138	PRO	0	-0.053	-0.032	38.277	0.001	0.001	0.000	0.000	0.000	0.000
112	A	139	TYR	0	0.002	0.005	41.345	0.003	0.003	0.000	0.000	0.000	0.000
113	A	140	HIS	0	0.010	0.006	43.640	0.000	0.000	0.000	0.000	0.000	0.000
114	A	141	GLY	0	-0.032	-0.022	47.782	0.001	0.001	0.000	0.000	0.000	0.000
115	A	142	THR	0	-0.105	-0.067	51.174	0.000	0.000	0.000	0.000	0.000	0.000
116	A	143	PRO	0	0.063	0.017	52.238	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	144	GLU	-1	-0.867	-0.915	52.310	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	145	HIS	1	0.864	0.909	50.697	0.028	0.028	0.000	0.000	0.000	0.000
119	A	146	GLU	-1	-0.821	-0.902	48.029	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	147	GLU	-1	-0.851	-0.915	47.259	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	148	GLU	-1	-0.908	-0.944	47.837	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	149	TRP	0	-0.018	-0.010	40.526	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	150	ARG	1	0.848	0.916	43.354	0.038	0.038	0.000	0.000	0.000	0.000
124	A	151	ARG	1	0.890	0.940	42.988	0.045	0.045	0.000	0.000	0.000	0.000
125	A	152	GLY	0	0.011	0.002	43.271	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	153	VAL	0	0.021	0.013	37.672	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	154	GLN	0	-0.044	-0.034	38.489	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	155	ALA	0	-0.043	-0.006	39.837	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	156	ASP	-1	-0.844	-0.912	35.991	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	157	GLY	0	0.058	0.030	33.515	0.000	0.000	0.000	0.000	0.000	0.000
131	A	158	PRO	0	0.055	0.022	31.147	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	159	LEU	0	0.014	0.033	32.083	0.000	0.000	0.000	0.000	0.000	0.000
133	A	160	ARG	1	0.806	0.905	34.507	0.090	0.090	0.000	0.000	0.000	0.000
134	A	161	SER	0	-0.029	-0.016	29.102	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	162	TYR	0	0.048	-0.009	27.711	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	163	HIS	0	-0.091	-0.043	31.420	0.003	0.003	0.000	0.000	0.000	0.000
137	A	164	VAL	0	-0.038	-0.023	32.630	0.004	0.004	0.000	0.000	0.000	0.000
138	A	165	ALA	0	0.029	0.026	28.122	0.000	0.000	0.000	0.000	0.000	0.000
139	A	166	LEU	0	0.018	0.020	30.140	0.000	0.000	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.933	0.978	31.858	0.075	0.075	0.000	0.000	0.000	0.000
141	A	168	ASP	-1	-0.850	-0.920	30.766	-0.093	-0.093	0.000	0.000	0.000	0.000
142	A	169	TYR	0	0.020	0.001	27.732	0.000	0.000	0.000	0.000	0.000	0.000
143	A	170	ALA	0	0.008	-0.018	30.619	0.004	0.004	0.000	0.000	0.000	0.000
144	A	171	ALA	0	-0.085	-0.029	33.982	0.005	0.005	0.000	0.000	0.000	0.000
145	A	172	LEU	0	-0.091	-0.042	29.310	0.001	0.001	0.000	0.000	0.000	0.000
146	A	173	ALA	0	-0.011	0.018	30.665	0.002	0.002	0.000	0.000	0.000	0.000
147	A	174	THR	0	-0.054	-0.048	32.589	0.001	0.001	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.043	-0.001	34.660	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	176	SER	0	-0.010	-0.015	35.401	0.000	0.000	0.000	0.000	0.000	0.000
150	A	177	GLN	0	-0.037	-0.016	30.151	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	178	THR	0	0.016	0.008	31.246	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	179	ASP	-1	-0.957	-0.969	33.069	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	180	ARG	1	0.763	0.845	27.951	0.029	0.029	0.000	0.000	0.000	0.000
154	A	181	PHE	0	0.014	0.006	25.730	0.003	0.003	0.000	0.000	0.000	0.000
155	A	182	VAL	0	0.060	0.034	29.860	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	183	HIS	0	-0.022	-0.010	32.358	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	184	ASP	-1	-0.777	-0.872	26.985	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	185	ILE	0	0.033	0.030	26.786	0.000	0.000	0.000	0.000	0.000	0.000
159	A	186	ALA	0	-0.010	0.012	29.499	0.000	0.000	0.000	0.000	0.000	0.000
160	A	187	ARG	1	0.808	0.887	29.069	0.015	0.015	0.000	0.000	0.000	0.000
161	A	188	LEU	0	0.067	0.044	24.790	0.006	0.006	0.000	0.000	0.000	0.000
162	A	189	HIS	0	0.024	0.018	28.032	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.031	-0.022	30.925	0.002	0.002	0.000	0.000	0.000	0.000
164	A	191	GLY	0	0.011	-0.005	28.390	0.004	0.004	0.000	0.000	0.000	0.000
165	A	192	TYR	0	0.005	-0.027	24.560	0.008	0.008	0.000	0.000	0.000	0.000
166	A	193	LEU	0	-0.025	-0.006	29.426	0.001	0.001	0.000	0.000	0.000	0.000
167	A	194	ALA	0	-0.042	-0.018	30.957	0.003	0.003	0.000	0.000	0.000	0.000
168	A	195	GLU	-1	-0.810	-0.893	25.398	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	196	ALA	0	0.047	0.019	29.956	0.000	0.000	0.000	0.000	0.000	0.000
170	A	197	ALA	0	0.021	0.014	32.349	0.002	0.002	0.000	0.000	0.000	0.000
171	A	198	TRP	0	-0.045	-0.018	28.578	0.003	0.003	0.000	0.000	0.000	0.000
172	A	199	ALA	0	0.060	0.045	31.009	0.002	0.002	0.000	0.000	0.000	0.000
173	A	200	GLU	-1	-0.955	-0.964	32.901	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	201	THR	0	-0.104	-0.085	36.484	0.003	0.003	0.000	0.000	0.000	0.000
175	A	202	ARG	1	0.674	0.797	32.242	0.032	0.032	0.000	0.000	0.000	0.000
176	A	203	HIS	0	-0.050	-0.029	33.743	0.003	0.003	0.000	0.000	0.000	0.000
177	A	204	ALA	0	-0.004	-0.004	32.303	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	205	PRO	0	-0.008	0.030	29.335	0.005	0.005	0.000	0.000	0.000	0.000
179	A	206	LYS	1	0.907	0.938	30.673	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	207	VAL	0	0.039	0.006	25.392	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	208	TRP	0	0.004	-0.005	27.389	0.000	0.000	0.000	0.000	0.000	0.000
182	A	209	GLU	-1	-0.847	-0.913	29.231	0.011	0.011	0.000	0.000	0.000	0.000
183	A	210	TYR	0	0.011	-0.032	21.426	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	211	LEU	0	0.008	-0.003	22.421	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	212	VAL	0	-0.033	-0.010	25.810	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	213	MET	0	-0.010	0.025	25.777	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	214	ARG	1	0.926	0.950	20.969	0.039	0.039	0.000	0.000	0.000	0.000
188	A	215	GLN	0	-0.014	0.022	23.643	0.005	0.005	0.000	0.000	0.000	0.000
189	A	216	PHE	0	-0.126	-0.055	25.556	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	217	ASN	0	-0.044	-0.023	24.512	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	218	ASN	0	-0.005	-0.012	21.751	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	219	PHE	0	0.076	0.028	15.083	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	220	ARG	1	0.826	0.882	20.100	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	221	PRO	0	0.027	0.017	22.815	0.004	0.004	0.000	0.000	0.000	0.000
195	A	222	CYS	0	0.022	0.016	19.442	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	223	LEU	0	-0.037	-0.027	18.403	0.003	0.003	0.000	0.000	0.000	0.000
197	A	224	SER	0	-0.073	-0.056	21.481	0.010	0.010	0.000	0.000	0.000	0.000
198	A	225	ILE	0	-0.005	0.015	22.606	0.007	0.007	0.000	0.000	0.000	0.000
199	A	226	VAL	0	-0.009	-0.001	20.367	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	227	ASP	-1	-0.731	-0.822	23.039	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	228	ALA	0	0.043	0.020	26.156	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	229	ILE	0	-0.022	-0.005	21.903	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	230	ASP	-1	-0.823	-0.899	21.917	-0.069	-0.069	0.000	0.000	0.000	0.000
204	A	231	GLY	0	-0.045	-0.021	24.781	0.006	0.006	0.000	0.000	0.000	0.000
205	A	232	TYR	0	-0.093	-0.047	24.504	0.012	0.012	0.000	0.000	0.000	0.000
206	A	233	GLU	-1	-0.784	-0.875	29.772	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	234	LEU	0	-0.062	-0.024	28.580	0.006	0.006	0.000	0.000	0.000	0.000
208	A	235	PRO	0	-0.004	-0.009	31.133	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	236	GLU	-1	-0.829	-0.924	34.077	0.001	0.001	0.000	0.000	0.000	0.000
210	A	237	ALA	0	0.046	0.025	35.307	0.003	0.003	0.000	0.000	0.000	0.000
211	A	238	LEU	0	-0.080	-0.054	33.197	0.005	0.005	0.000	0.000	0.000	0.000
212	A	239	TYR	0	0.049	0.024	27.914	0.007	0.007	0.000	0.000	0.000	0.000
213	A	240	ALA	0	0.012	0.015	32.007	0.003	0.003	0.000	0.000	0.000	0.000
214	A	241	ARG	1	0.808	0.915	33.899	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	242	PRO	0	0.041	0.008	32.990	0.001	0.001	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.805	-0.896	31.520	0.040	0.040	0.000	0.000	0.000	0.000
217	A	244	ILE	0	0.022	0.022	28.554	0.007	0.007	0.000	0.000	0.000	0.000
218	A	245	GLN	0	-0.021	-0.005	28.172	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	246	ARG	1	0.792	0.865	27.925	-0.085	-0.085	0.000	0.000	0.000	0.000
220	A	247	VAL	0	0.008	0.002	23.942	0.005	0.005	0.000	0.000	0.000	0.000
221	A	248	THR	0	0.035	0.013	23.589	0.005	0.005	0.000	0.000	0.000	0.000
222	A	249	ALA	0	-0.004	0.007	23.146	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	250	LEU	0	-0.033	-0.012	22.545	0.002	0.002	0.000	0.000	0.000	0.000
224	A	251	ALA	0	0.028	0.023	19.216	0.017	0.017	0.000	0.000	0.000	0.000
225	A	252	CYS	0	-0.015	-0.004	18.433	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	253	ASN	0	-0.024	-0.029	19.521	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	254	ALA	0	-0.009	0.007	16.629	0.001	0.001	0.000	0.000	0.000	0.000
228	A	255	THR	0	0.062	0.030	13.568	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	256	THR	0	0.032	0.006	14.877	-0.038	-0.038	0.000	0.000	0.000	0.000
230	A	257	ILE	0	-0.021	-0.010	16.366	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	258	VAL	0	-0.013	-0.009	10.483	0.008	0.008	0.000	0.000	0.000	0.000
232	A	259	ASN	0	0.086	0.051	12.593	-0.084	-0.084	0.000	0.000	0.000	0.000
233	A	260	ASP	-1	-0.792	-0.846	14.305	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	261	LEU	0	-0.049	-0.025	12.764	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	262	TYR	0	-0.004	-0.005	6.712	0.099	0.099	0.000	0.000	0.000	0.000
236	A	263	SER	0	-0.043	-0.030	11.750	-0.075	-0.075	0.000	0.000	0.000	0.000
237	A	264	PHE	0	-0.008	-0.001	14.893	0.006	0.006	0.000	0.000	0.000	0.000
238	A	265	THR	0	-0.032	-0.033	14.152	0.028	0.028	0.000	0.000	0.000	0.000
239	A	266	ARG	1	0.912	0.951	15.783	0.245	0.245	0.000	0.000	0.000	0.000
240	A	267	GLU	-1	-0.754	-0.867	17.818	-0.115	-0.115	0.000	0.000	0.000	0.000
241	A	268	LEU	0	-0.051	-0.011	19.975	0.017	0.017	0.000	0.000	0.000	0.000
242	A	269	ALA	0	-0.065	-0.032	21.169	0.009	0.009	0.000	0.000	0.000	0.000
243	A	270	SER	0	-0.026	-0.019	22.218	0.000	0.000	0.000	0.000	0.000	0.000
244	A	271	ASP	-1	-0.858	-0.937	23.642	-0.075	-0.075	0.000	0.000	0.000	0.000
245	A	272	PRO	0	-0.025	-0.009	24.828	0.008	0.008	0.000	0.000	0.000	0.000
246	A	273	ASP	-1	-0.851	-0.881	26.141	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	274	HIS	1	0.851	0.929	21.708	0.079	0.079	0.000	0.000	0.000	0.000
248	A	275	LEU	0	-0.052	-0.030	24.224	0.008	0.008	0.000	0.000	0.000	0.000
249	A	276	ASN	0	0.059	0.015	19.590	0.014	0.014	0.000	0.000	0.000	0.000
250	A	277	LEU	0	0.004	-0.008	19.397	0.009	0.009	0.000	0.000	0.000	0.000
251	A	278	PRO	0	-0.006	-0.002	18.041	0.008	0.008	0.000	0.000	0.000	0.000
252	A	279	GLN	0	0.040	0.032	21.136	0.015	0.015	0.000	0.000	0.000	0.000
253	A	280	VAL	0	0.049	0.028	23.980	0.004	0.004	0.000	0.000	0.000	0.000
254	A	281	VAL	0	-0.038	-0.027	23.071	0.002	0.002	0.000	0.000	0.000	0.000
255	A	282	ALA	0	-0.026	-0.020	24.784	0.003	0.003	0.000	0.000	0.000	0.000
256	A	283	ALA	0	-0.009	0.003	26.579	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	284	ASN	0	-0.059	-0.037	29.024	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	285	ASP	-1	-0.861	-0.901	27.412	0.089	0.089	0.000	0.000	0.000	0.000
259	A	286	GLN	0	-0.053	-0.025	30.205	0.002	0.002	0.000	0.000	0.000	0.000
260	A	287	ARG	1	0.893	0.942	27.778	-0.070	-0.070	0.000	0.000	0.000	0.000
261	A	288	GLY	0	0.023	0.014	26.797	0.007	0.007	0.000	0.000	0.000	0.000
262	A	289	LEU	0	0.073	0.027	22.206	0.013	0.013	0.000	0.000	0.000	0.000
263	A	290	LYS	1	0.923	0.980	19.081	-0.159	-0.159	0.000	0.000	0.000	0.000
264	A	291	ALA	0	-0.004	-0.008	20.606	0.024	0.024	0.000	0.000	0.000	0.000
265	A	292	ALA	0	0.031	0.022	22.457	0.017	0.017	0.000	0.000	0.000	0.000
266	A	293	TYR	0	0.010	-0.008	13.121	0.041	0.041	0.000	0.000	0.000	0.000
267	A	294	LEU	0	-0.026	-0.013	16.468	0.028	0.028	0.000	0.000	0.000	0.000
268	A	295	LYS	1	0.863	0.917	18.779	-0.083	-0.083	0.000	0.000	0.000	0.000
269	A	296	SER	0	-0.010	-0.024	18.301	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	297	VAL	0	-0.004	0.006	14.125	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	298	GLU	-1	-0.867	-0.928	16.445	0.380	0.380	0.000	0.000	0.000	0.000
272	A	299	ILE	0	-0.049	-0.027	19.143	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	300	HIS	0	-0.045	-0.016	13.535	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	301	ASN	0	0.007	-0.012	14.886	0.031	0.031	0.000	0.000	0.000	0.000
275	A	302	GLN	0	0.006	0.011	17.426	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	303	ILE	0	-0.033	-0.015	20.086	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	304	MET	0	0.009	0.012	14.104	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	305	GLU	-1	-0.877	-0.920	18.444	0.262	0.262	0.000	0.000	0.000	0.000
279	A	306	ALA	0	-0.013	0.001	20.249	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	307	PHE	0	0.022	0.011	17.669	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	308	GLU	-1	-0.756	-0.831	16.042	0.349	0.349	0.000	0.000	0.000	0.000
282	A	309	THR	0	-0.040	-0.038	20.708	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	310	GLU	-1	-0.822	-0.893	23.976	0.084	0.084	0.000	0.000	0.000	0.000
284	A	311	SER	0	0.003	-0.013	22.422	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	312	ALA	0	-0.025	-0.008	23.707	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	313	LEU	0	-0.059	-0.023	25.239	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	314	LEU	0	0.000	-0.004	27.857	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	315	ALA	0	0.043	0.037	25.730	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	316	ALA	0	0.003	0.006	27.826	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	317	THR	0	-0.098	-0.057	30.952	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	318	SER	0	-0.008	-0.020	31.618	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	319	PRO	0	0.072	0.041	30.067	0.002	0.002	0.000	0.000	0.000	0.000
293	A	320	LEU	0	-0.013	0.003	28.910	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	321	ILE	0	0.001	-0.008	28.343	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	322	GLU	-1	-0.952	-0.970	25.600	0.056	0.056	0.000	0.000	0.000	0.000
296	A	323	ARG	1	0.849	0.925	24.331	0.036	0.036	0.000	0.000	0.000	0.000
297	A	324	TYR	0	0.028	-0.003	23.479	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	325	LEU	0	-0.039	-0.026	22.911	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	326	GLN	0	-0.060	-0.033	17.147	0.030	0.030	0.000	0.000	0.000	0.000
300	A	327	GLY	0	0.053	0.030	18.703	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	328	LEU	0	-0.034	-0.023	18.694	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	329	ALA	0	-0.034	-0.016	16.680	0.003	0.003	0.000	0.000	0.000	0.000
303	A	330	ASP	-1	-0.829	-0.916	14.422	0.048	0.048	0.000	0.000	0.000	0.000
304	A	331	TRP	0	0.023	0.022	13.867	-0.032	-0.032	0.000	0.000	0.000	0.000
305	A	332	VAL	0	-0.051	-0.038	13.485	-0.034	-0.034	0.000	0.000	0.000	0.000
306	A	333	SER	0	-0.081	-0.044	9.960	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	334	GLY	0	0.068	0.032	9.241	-0.022	-0.022	0.000	0.000	0.000	0.000
308	A	335	ASN	0	-0.003	-0.016	9.583	-0.252	-0.252	0.000	0.000	0.000	0.000
309	A	336	HIS	0	0.015	0.031	5.479	-0.266	-0.266	0.000	0.000	0.000	0.000
310	A	337	GLU	-1	-0.904	-0.951	3.569	-3.855	-3.093	0.013	-0.407	-0.368	-0.003
311	A	338	TRP	0	-0.033	-0.004	5.237	-1.027	-1.027	0.000	0.000	0.000	0.000
312	A	339	HIS	1	0.774	0.860	7.569	0.144	0.144	0.000	0.000	0.000	0.000
313	A	340	ALA	0	-0.025	-0.003	3.305	-0.204	0.074	0.029	-0.112	-0.196	0.000
314	A	341	THR	0	-0.002	-0.009	2.656	-2.088	-1.489	0.295	-0.455	-0.440	-0.003
315	A	342	ASN	0	-0.017	0.011	4.604	0.542	0.651	-0.001	-0.011	-0.095	0.000
316	A	343	THR	0	-0.023	-0.028	7.722	0.191	0.191	0.000	0.000	0.000	0.000
317	A	344	ASP	-1	-0.933	-0.953	8.856	-0.592	-0.592	0.000	0.000	0.000	0.000
318	A	345	ARG	1	0.919	0.980	11.768	0.525	0.525	0.000	0.000	0.000	0.000
319	A	346	TYR	0	-0.027	-0.025	9.532	0.176	0.176	0.000	0.000	0.000	0.000
320	A	347	GLN	0	0.040	0.028	10.052	-0.124	-0.124	0.000	0.000	0.000	0.000
321	A	348	LEU	0	-0.012	0.008	7.929	0.120	0.120	0.000	0.000	0.000	0.000
322	A	349	PRO	0	0.002	0.018	11.890	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	350	ASN	0	0.012	-0.006	14.008	0.073	0.073	0.000	0.000	0.000	0.000
324	A	351	TYR	0	-0.038	-0.035	15.127	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	352	TRP	0	0.042	0.027	12.558	0.039	0.039	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:28:GLY)