FMO DATABASE

FMODB ID: MV9ZZ

Calculation Name: 3ZLD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZLD

Chain ID: A

ChEMBL ID:

UniProt ID: B6K9M7

Base Structure: X-ray

Registration Date: 2023-06-22

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5293852.775982
FMO2-HF: Nuclear repulsion	5154093.027053
FMO2-HF: Total energy	-139759.748928
FMO2-MP2: Total energy	-140159.393084

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:96:GLY)

Summations of interaction energy for fragment #1(A:96: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.
0.206	1.933	0.303	-0.821	-1.208	-0.001

Interaction energy analysis for fragmet #1(A:96:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / 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	98	ASN	0	0.048	0.015	3.850	0.002	0.832	-0.003	-0.367	-0.459	0.001
4	A	99	PRO	0	0.038	0.035	5.549	0.424	0.424	0.000	0.000	0.000	0.000
5	A	100	TRP	0	0.021	-0.001	8.189	0.138	0.138	0.000	0.000	0.000	0.000
6	A	101	ALA	0	-0.010	-0.002	9.983	0.022	0.022	0.000	0.000	0.000	0.000
7	A	102	THR	0	-0.074	-0.029	8.535	0.091	0.091	0.000	0.000	0.000	0.000
8	A	103	THR	0	-0.020	-0.012	10.551	0.087	0.087	0.000	0.000	0.000	0.000
9	A	104	THR	0	0.008	-0.010	12.578	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	105	ALA	0	-0.022	0.004	15.630	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	106	PHE	0	0.000	0.004	12.303	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	107	ALA	0	0.075	0.033	13.740	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	108	ASP	-1	-0.892	-0.934	15.125	0.030	0.030	0.000	0.000	0.000	0.000
14	A	109	PHE	0	-0.042	-0.009	16.993	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	110	MET	0	-0.021	0.014	14.180	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	111	LYS	1	0.838	0.880	16.943	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	112	ARG	1	0.850	0.943	19.540	0.000	0.000	0.000	0.000	0.000	0.000
18	A	113	PHE	0	0.041	0.008	19.315	0.001	0.001	0.000	0.000	0.000	0.000
19	A	114	ASN	0	0.054	0.033	20.389	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	115	ILE	0	0.009	-0.001	22.051	0.014	0.014	0.000	0.000	0.000	0.000
21	A	116	PRO	0	0.002	0.004	24.534	0.010	0.010	0.000	0.000	0.000	0.000
22	A	117	GLN	0	0.005	0.020	22.246	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	118	VAL	0	-0.043	-0.026	24.053	0.011	0.011	0.000	0.000	0.000	0.000
24	A	119	HIS	0	-0.028	-0.023	26.857	0.010	0.010	0.000	0.000	0.000	0.000
25	A	120	GLY	0	0.022	0.021	29.484	0.005	0.005	0.000	0.000	0.000	0.000
26	A	121	SER	0	-0.064	-0.052	31.219	0.002	0.002	0.000	0.000	0.000	0.000
27	A	122	GLY	0	0.018	0.018	32.742	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	123	ILE	0	-0.039	-0.022	29.956	0.003	0.003	0.000	0.000	0.000	0.000
29	A	124	PHE	0	0.048	0.028	34.412	0.005	0.005	0.000	0.000	0.000	0.000
30	A	125	VAL	0	-0.027	-0.027	37.048	0.004	0.004	0.000	0.000	0.000	0.000
31	A	126	ASP	-1	-0.782	-0.846	37.121	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	127	LEU	0	-0.014	-0.030	38.519	0.003	0.003	0.000	0.000	0.000	0.000
33	A	128	GLY	0	0.133	0.076	37.515	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	129	ARG	1	0.816	0.922	38.410	0.018	0.018	0.000	0.000	0.000	0.000
35	A	130	ASP	-1	-0.842	-0.935	41.170	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	131	THR	0	-0.022	-0.007	44.870	0.000	0.000	0.000	0.000	0.000	0.000
37	A	132	GLU	-1	-0.744	-0.830	47.642	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	133	GLY	0	0.000	0.017	50.201	0.001	0.001	0.000	0.000	0.000	0.000
39	A	134	TYR	0	-0.049	-0.014	49.673	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	135	ARG	1	0.811	0.889	41.148	0.034	0.034	0.000	0.000	0.000	0.000
41	A	136	GLU	-1	-0.793	-0.896	43.032	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	137	VAL	0	-0.021	-0.001	39.699	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	138	GLY	0	-0.024	-0.004	38.612	0.003	0.003	0.000	0.000	0.000	0.000
44	A	139	GLY	0	-0.007	-0.013	34.539	0.000	0.000	0.000	0.000	0.000	0.000
45	A	140	LYS	1	0.860	0.930	29.083	0.037	0.037	0.000	0.000	0.000	0.000
46	A	141	CYS	0	-0.008	0.009	25.413	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	142	PRO	0	-0.033	-0.010	31.910	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	143	VAL	0	-0.021	-0.008	32.552	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	144	PHE	0	0.018	0.001	31.452	0.003	0.003	0.000	0.000	0.000	0.000
50	A	145	GLY	0	0.066	0.018	34.369	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	146	LYS	1	0.751	0.896	36.956	0.033	0.033	0.000	0.000	0.000	0.000
52	A	147	ALA	0	-0.024	-0.006	38.478	0.003	0.003	0.000	0.000	0.000	0.000
53	A	148	ILE	0	-0.053	-0.025	42.105	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	149	GLN	0	0.047	0.038	44.853	0.003	0.003	0.000	0.000	0.000	0.000
55	A	150	MET	0	-0.080	-0.040	46.639	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	151	HIS	0	-0.054	-0.024	48.317	0.001	0.001	0.000	0.000	0.000	0.000
57	A	152	GLN	0	-0.015	-0.040	53.133	0.001	0.001	0.000	0.000	0.000	0.000
58	A	153	PRO	0	0.010	0.007	56.348	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	154	ALA	0	0.015	0.009	58.106	0.000	0.000	0.000	0.000	0.000	0.000
60	A	155	GLU	-1	-0.908	-0.956	59.173	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	156	TYR	0	-0.121	-0.071	58.270	0.001	0.001	0.000	0.000	0.000	0.000
62	A	157	SER	0	-0.035	-0.045	56.335	0.000	0.000	0.000	0.000	0.000	0.000
63	A	158	ASN	0	-0.006	-0.011	52.230	0.000	0.000	0.000	0.000	0.000	0.000
64	A	159	ASN	0	0.034	0.010	49.792	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	160	PHE	0	0.056	0.015	43.951	0.001	0.001	0.000	0.000	0.000	0.000
66	A	161	LEU	0	-0.036	-0.014	45.762	0.000	0.000	0.000	0.000	0.000	0.000
67	A	162	ASP	-1	-0.786	-0.858	49.892	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	163	ASP	-1	-0.809	-0.892	53.247	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	164	ALA	0	-0.010	0.016	53.972	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	165	PRO	0	-0.015	-0.026	55.743	0.001	0.001	0.000	0.000	0.000	0.000
71	A	166	THR	0	0.000	0.011	59.209	0.000	0.000	0.000	0.000	0.000	0.000
72	A	167	SER	0	-0.019	-0.016	61.403	0.000	0.000	0.000	0.000	0.000	0.000
73	A	168	ASN	0	-0.013	-0.002	61.347	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	169	ASP	-1	-0.809	-0.882	63.917	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	170	ALA	0	0.016	0.000	66.014	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	171	SER	0	-0.035	-0.024	68.145	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	172	LYS	1	0.876	0.943	63.717	0.010	0.010	0.000	0.000	0.000	0.000
78	A	173	LYS	1	0.832	0.932	62.965	0.013	0.013	0.000	0.000	0.000	0.000
79	A	174	PRO	0	0.047	0.039	58.557	0.000	0.000	0.000	0.000	0.000	0.000
80	A	175	LEU	0	-0.015	-0.019	59.240	0.001	0.001	0.000	0.000	0.000	0.000
81	A	176	PRO	0	-0.017	-0.003	58.489	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	177	GLY	0	0.024	0.014	56.923	0.001	0.001	0.000	0.000	0.000	0.000
83	A	178	GLY	0	0.006	0.011	52.744	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	179	PHE	0	-0.024	-0.038	46.947	0.000	0.000	0.000	0.000	0.000	0.000
85	A	180	ASN	0	0.003	0.007	50.602	0.000	0.000	0.000	0.000	0.000	0.000
86	A	181	ASN	0	0.013	-0.003	51.550	0.000	0.000	0.000	0.000	0.000	0.000
87	A	182	PRO	0	0.001	0.000	53.477	0.001	0.001	0.000	0.000	0.000	0.000
88	A	183	GLN	0	-0.007	0.013	55.962	0.001	0.001	0.000	0.000	0.000	0.000
89	A	184	VAL	0	-0.009	-0.006	57.737	0.000	0.000	0.000	0.000	0.000	0.000
90	A	185	TYR	0	-0.013	-0.005	53.334	0.000	0.000	0.000	0.000	0.000	0.000
91	A	186	THR	0	0.015	-0.013	60.220	0.000	0.000	0.000	0.000	0.000	0.000
92	A	187	SER	0	-0.025	-0.008	60.418	0.000	0.000	0.000	0.000	0.000	0.000
93	A	188	GLY	0	0.006	0.010	63.282	0.000	0.000	0.000	0.000	0.000	0.000
94	A	189	GLN	0	-0.036	-0.008	55.744	0.000	0.000	0.000	0.000	0.000	0.000
95	A	190	LYS	1	0.848	0.902	55.988	0.006	0.006	0.000	0.000	0.000	0.000
96	A	191	PHE	0	-0.008	-0.008	50.738	0.001	0.001	0.000	0.000	0.000	0.000
97	A	192	SER	0	0.028	0.027	50.670	0.000	0.000	0.000	0.000	0.000	0.000
98	A	193	PRO	0	0.013	0.007	50.098	0.000	0.000	0.000	0.000	0.000	0.000
99	A	194	ILE	0	-0.024	-0.005	48.725	0.001	0.001	0.000	0.000	0.000	0.000
100	A	195	ASP	-1	-0.815	-0.903	48.819	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	196	ASP	-1	-0.740	-0.893	43.420	0.005	0.005	0.000	0.000	0.000	0.000
102	A	197	SER	0	-0.024	-0.004	46.502	0.001	0.001	0.000	0.000	0.000	0.000
103	A	198	LEU	0	0.009	0.014	48.738	0.001	0.001	0.000	0.000	0.000	0.000
104	A	199	LEU	0	-0.005	0.002	45.348	0.000	0.000	0.000	0.000	0.000	0.000
105	A	200	GLN	0	-0.025	-0.041	43.922	0.002	0.002	0.000	0.000	0.000	0.000
106	A	201	GLU	-1	-0.941	-0.971	46.908	0.008	0.008	0.000	0.000	0.000	0.000
107	A	202	ARG	1	0.902	0.954	50.445	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	203	LEU	0	-0.023	-0.005	44.525	0.000	0.000	0.000	0.000	0.000	0.000
109	A	204	GLY	0	0.028	0.024	47.182	0.001	0.001	0.000	0.000	0.000	0.000
110	A	205	THR	0	-0.024	-0.027	44.563	0.000	0.000	0.000	0.000	0.000	0.000
111	A	206	ALA	0	0.000	0.005	43.092	0.002	0.002	0.000	0.000	0.000	0.000
112	A	207	GLY	0	0.026	0.025	42.324	0.000	0.000	0.000	0.000	0.000	0.000
113	A	208	PRO	0	-0.004	0.005	38.708	0.002	0.002	0.000	0.000	0.000	0.000
114	A	209	LYS	1	0.849	0.909	36.551	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	210	THR	0	-0.031	-0.032	34.100	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	211	ALA	0	0.019	0.010	37.530	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	212	ILE	0	0.003	0.005	35.369	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	213	GLY	0	0.062	0.039	37.694	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	214	ARG	1	0.776	0.874	38.429	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	215	CYS	0	-0.075	-0.017	41.620	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	216	ALA	0	0.045	0.025	39.172	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	217	LEU	0	0.050	0.010	41.209	0.000	0.000	0.000	0.000	0.000	0.000
123	A	218	TYR	0	-0.057	-0.010	43.021	0.000	0.000	0.000	0.000	0.000	0.000
124	A	219	ALA	0	0.019	0.009	43.841	0.000	0.000	0.000	0.000	0.000	0.000
125	A	220	TYR	0	-0.088	-0.062	41.704	0.000	0.000	0.000	0.000	0.000	0.000
126	A	221	SER	0	-0.041	-0.037	44.810	0.000	0.000	0.000	0.000	0.000	0.000
127	A	222	THR	0	-0.055	-0.018	47.849	0.000	0.000	0.000	0.000	0.000	0.000
128	A	223	ILE	0	-0.004	0.003	49.661	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	224	ALA	0	0.011	0.018	52.396	0.000	0.000	0.000	0.000	0.000	0.000
130	A	225	VAL	0	0.020	-0.006	54.688	0.000	0.000	0.000	0.000	0.000	0.000
131	A	226	ASN	0	-0.016	0.009	58.206	0.000	0.000	0.000	0.000	0.000	0.000
132	A	227	PRO	0	0.029	0.006	61.473	0.000	0.000	0.000	0.000	0.000	0.000
133	A	228	SER	0	0.021	0.009	64.323	0.001	0.001	0.000	0.000	0.000	0.000
134	A	229	THR	0	-0.065	-0.052	64.675	0.000	0.000	0.000	0.000	0.000	0.000
135	A	230	ASN	0	-0.075	-0.029	62.318	0.000	0.000	0.000	0.000	0.000	0.000
136	A	231	TYR	0	0.007	0.004	54.956	0.000	0.000	0.000	0.000	0.000	0.000
137	A	232	THR	0	-0.011	-0.015	55.184	0.000	0.000	0.000	0.000	0.000	0.000
138	A	233	SER	0	-0.061	-0.048	52.637	0.000	0.000	0.000	0.000	0.000	0.000
139	A	234	THR	0	-0.061	-0.065	48.508	0.001	0.001	0.000	0.000	0.000	0.000
140	A	235	TYR	0	0.006	0.005	47.729	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	236	LYS	1	0.773	0.896	44.660	0.009	0.009	0.000	0.000	0.000	0.000
142	A	237	TYR	0	0.012	0.007	46.151	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	238	PRO	0	-0.030	-0.008	42.518	0.001	0.001	0.000	0.000	0.000	0.000
144	A	239	PHE	0	0.006	-0.007	38.057	0.002	0.002	0.000	0.000	0.000	0.000
145	A	240	VAL	0	0.016	-0.005	41.918	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	241	TYR	0	0.010	0.011	39.427	0.002	0.002	0.000	0.000	0.000	0.000
147	A	242	ASP	-1	-0.728	-0.842	41.524	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	243	ALA	0	0.032	0.008	39.182	0.002	0.002	0.000	0.000	0.000	0.000
149	A	244	VAL	0	-0.025	0.006	41.261	0.002	0.002	0.000	0.000	0.000	0.000
150	A	245	SER	0	-0.078	-0.077	43.896	0.002	0.002	0.000	0.000	0.000	0.000
151	A	246	ARG	1	0.833	0.917	42.487	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	247	LYS	1	0.849	0.922	45.332	0.003	0.003	0.000	0.000	0.000	0.000
153	A	249	TYR	0	0.039	0.016	45.883	0.001	0.001	0.000	0.000	0.000	0.000
154	A	250	VAL	0	0.028	0.014	46.157	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	251	LEU	0	-0.025	-0.010	45.441	0.000	0.000	0.000	0.000	0.000	0.000
156	A	252	SER	0	0.009	-0.004	48.753	0.001	0.001	0.000	0.000	0.000	0.000
157	A	253	VAL	0	-0.045	-0.022	48.751	0.000	0.000	0.000	0.000	0.000	0.000
158	A	254	SER	0	0.063	0.013	45.486	0.000	0.000	0.000	0.000	0.000	0.000
159	A	255	ALA	0	-0.040	0.001	44.931	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	256	GLN	0	0.030	0.004	40.588	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	257	LEU	0	0.008	0.000	42.609	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	258	LEU	0	-0.066	-0.010	45.574	0.000	0.000	0.000	0.000	0.000	0.000
163	A	259	LYS	1	0.985	0.968	45.912	0.035	0.035	0.000	0.000	0.000	0.000
164	A	260	GLY	0	0.036	0.006	49.632	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	261	GLU	-1	-0.792	-0.882	52.668	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	262	LYS	1	0.855	0.915	55.876	0.027	0.027	0.000	0.000	0.000	0.000
167	A	263	TYR	0	-0.047	-0.029	52.595	0.001	0.001	0.000	0.000	0.000	0.000
168	A	264	CYS	0	-0.133	-0.039	51.030	0.000	0.000	0.000	0.000	0.000	0.000
169	A	265	SER	0	0.013	0.005	55.711	0.000	0.000	0.000	0.000	0.000	0.000
170	A	266	VAL	0	0.047	0.007	52.785	0.000	0.000	0.000	0.000	0.000	0.000
171	A	267	ASN	0	0.000	-0.006	55.224	0.001	0.001	0.000	0.000	0.000	0.000
172	A	268	GLY	0	0.035	0.026	57.087	0.001	0.001	0.000	0.000	0.000	0.000
173	A	269	THR	0	-0.044	-0.007	58.894	0.001	0.001	0.000	0.000	0.000	0.000
174	A	270	PRO	0	-0.023	-0.030	58.140	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	271	SER	0	0.036	0.029	61.344	0.000	0.000	0.000	0.000	0.000	0.000
176	A	272	GLY	0	0.000	-0.010	63.584	0.000	0.000	0.000	0.000	0.000	0.000
177	A	273	LEU	0	-0.011	0.007	58.352	0.000	0.000	0.000	0.000	0.000	0.000
178	A	274	THR	0	0.032	-0.007	58.689	0.000	0.000	0.000	0.000	0.000	0.000
179	A	275	TRP	0	0.001	0.014	54.977	0.001	0.001	0.000	0.000	0.000	0.000
180	A	276	ALA	0	0.058	0.040	54.654	0.000	0.000	0.000	0.000	0.000	0.000
181	A	278	PHE	0	0.033	0.002	47.187	0.001	0.001	0.000	0.000	0.000	0.000
182	A	279	GLU	-1	-0.831	-0.901	43.750	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	280	PRO	0	-0.001	0.010	39.809	0.002	0.002	0.000	0.000	0.000	0.000
184	A	281	VAL	0	-0.026	-0.009	40.104	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	282	LYS	1	0.854	0.939	32.656	0.041	0.041	0.000	0.000	0.000	0.000
186	A	283	GLU	-1	-0.835	-0.894	38.063	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	284	LYS	1	0.894	0.912	36.327	0.020	0.020	0.000	0.000	0.000	0.000
188	A	285	SER	0	0.006	0.018	39.377	0.001	0.001	0.000	0.000	0.000	0.000
189	A	286	SER	0	0.008	0.000	41.918	0.000	0.000	0.000	0.000	0.000	0.000
190	A	287	ALA	0	-0.023	-0.012	43.766	0.002	0.002	0.000	0.000	0.000	0.000
191	A	288	ARG	1	0.781	0.842	44.034	0.017	0.017	0.000	0.000	0.000	0.000
192	A	289	ALA	0	0.008	0.005	39.024	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	290	LEU	0	-0.006	0.009	40.258	0.002	0.002	0.000	0.000	0.000	0.000
194	A	291	VAL	0	0.003	0.000	35.769	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	292	TYR	0	0.048	0.032	38.374	0.002	0.002	0.000	0.000	0.000	0.000
196	A	293	GLY	0	0.049	0.009	37.389	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	294	SER	0	-0.006	-0.011	37.869	0.002	0.002	0.000	0.000	0.000	0.000
198	A	295	ALA	0	0.060	0.019	39.352	0.001	0.001	0.000	0.000	0.000	0.000
199	A	296	PHE	0	-0.007	-0.015	38.249	0.002	0.002	0.000	0.000	0.000	0.000
200	A	297	VAL	0	-0.051	-0.012	34.700	0.000	0.000	0.000	0.000	0.000	0.000
201	A	298	ALA	0	-0.034	-0.028	36.110	0.003	0.003	0.000	0.000	0.000	0.000
202	A	299	GLU	-1	-0.805	-0.870	37.407	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	300	GLY	0	-0.009	0.003	36.377	0.000	0.000	0.000	0.000	0.000	0.000
204	A	301	ASN	0	-0.011	-0.026	32.438	0.003	0.003	0.000	0.000	0.000	0.000
205	A	302	PRO	0	0.030	0.031	34.675	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	303	ASP	-1	-0.744	-0.838	33.916	0.009	0.009	0.000	0.000	0.000	0.000
207	A	304	ALA	0	-0.026	-0.004	30.511	0.001	0.001	0.000	0.000	0.000	0.000
208	A	305	TRP	0	0.080	0.028	29.288	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	306	GLN	0	-0.002	0.017	28.769	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	307	SER	0	-0.095	-0.069	26.281	0.002	0.002	0.000	0.000	0.000	0.000
211	A	308	ALA	0	0.009	0.003	24.683	0.001	0.001	0.000	0.000	0.000	0.000
212	A	310	PRO	0	-0.002	0.011	24.137	0.006	0.006	0.000	0.000	0.000	0.000
213	A	311	ASN	0	-0.019	-0.039	25.568	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	312	ASP	-1	-0.887	-0.908	26.256	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	313	ALA	0	0.004	0.016	25.495	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	314	VAL	0	-0.043	-0.026	19.499	0.009	0.009	0.000	0.000	0.000	0.000
217	A	315	LYS	1	0.876	0.941	22.274	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	316	ASP	-1	-0.864	-0.933	20.445	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	317	ALA	0	-0.026	-0.005	17.675	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	318	LEU	0	-0.013	0.007	17.062	0.006	0.006	0.000	0.000	0.000	0.000
221	A	319	PHE	0	-0.005	-0.012	16.234	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	320	GLY	0	0.068	0.028	14.430	0.011	0.011	0.000	0.000	0.000	0.000
223	A	321	LYS	1	0.876	0.949	12.985	0.347	0.347	0.000	0.000	0.000	0.000
224	A	322	TRP	0	-0.019	-0.038	3.405	0.740	1.070	0.012	-0.143	-0.199	0.000
225	A	323	GLU	-1	-0.938	-0.968	8.392	-0.584	-0.584	0.000	0.000	0.000	0.000
226	A	324	ASP	-1	-0.900	-0.958	6.590	-0.920	-0.920	0.000	0.000	0.000	0.000
227	A	325	GLY	0	-0.069	-0.030	2.810	-0.123	0.106	0.291	-0.281	-0.239	-0.001
228	A	326	GLN	0	-0.073	-0.029	3.493	0.372	0.710	0.003	-0.030	-0.311	-0.001
229	A	327	CYS	0	-0.048	-0.022	6.502	-0.074	-0.074	0.000	0.000	0.000	0.000
230	A	328	VAL	0	0.039	0.031	9.728	0.112	0.112	0.000	0.000	0.000	0.000
231	A	329	PRO	0	-0.007	-0.020	12.360	0.019	0.019	0.000	0.000	0.000	0.000
232	A	330	PHE	0	-0.033	-0.026	15.831	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	331	ASP	-1	-0.730	-0.851	18.518	-0.154	-0.154	0.000	0.000	0.000	0.000
234	A	332	THR	0	0.049	0.012	20.367	0.000	0.000	0.000	0.000	0.000	0.000
235	A	333	LYS	1	0.800	0.899	23.052	0.159	0.159	0.000	0.000	0.000	0.000
236	A	334	THR	0	-0.042	-0.020	20.521	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	335	SER	0	-0.067	-0.024	23.498	0.003	0.003	0.000	0.000	0.000	0.000
238	A	336	VAL	0	-0.021	-0.014	25.602	0.004	0.004	0.000	0.000	0.000	0.000
239	A	337	GLN	0	-0.055	-0.053	28.679	0.008	0.008	0.000	0.000	0.000	0.000
240	A	338	SER	0	0.007	-0.016	27.184	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	339	ASP	-1	-0.810	-0.867	29.260	-0.070	-0.070	0.000	0.000	0.000	0.000
242	A	340	GLN	0	0.033	0.025	31.660	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	341	ALA	0	-0.022	-0.012	31.698	0.002	0.002	0.000	0.000	0.000	0.000
244	A	342	THR	0	-0.007	-0.005	33.212	0.001	0.001	0.000	0.000	0.000	0.000
245	A	343	ASN	0	-0.026	-0.025	33.165	0.002	0.002	0.000	0.000	0.000	0.000
246	A	344	LYS	1	0.889	0.931	29.228	0.027	0.027	0.000	0.000	0.000	0.000
247	A	345	GLU	-1	-0.782	-0.869	30.917	-0.029	-0.029	0.000	0.000	0.000	0.000
248	A	346	GLU	-1	-0.851	-0.898	33.495	-0.048	-0.048	0.000	0.000	0.000	0.000
249	A	347	CYS	0	-0.020	-0.001	27.875	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	348	TRP	0	-0.045	-0.036	29.943	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	349	LYS	1	0.826	0.902	31.415	0.032	0.032	0.000	0.000	0.000	0.000
252	A	350	ARG	1	0.755	0.845	32.713	0.058	0.058	0.000	0.000	0.000	0.000
253	A	351	VAL	0	0.030	0.005	28.091	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	352	PHE	0	-0.037	-0.018	31.255	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	353	ALA	0	0.002	0.000	33.658	0.001	0.001	0.000	0.000	0.000	0.000
256	A	354	ASN	0	-0.032	-0.007	31.064	0.000	0.000	0.000	0.000	0.000	0.000
257	A	355	PRO	0	0.001	-0.011	34.882	0.001	0.001	0.000	0.000	0.000	0.000
258	A	356	LEU	0	0.001	0.001	31.639	0.000	0.000	0.000	0.000	0.000	0.000
259	A	357	VAL	0	-0.046	0.011	31.578	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	358	ALA	0	0.016	0.003	31.129	0.003	0.003	0.000	0.000	0.000	0.000
261	A	359	SER	0	0.007	-0.009	33.038	0.006	0.006	0.000	0.000	0.000	0.000
262	A	360	ASP	-1	-0.726	-0.837	36.832	-0.048	-0.048	0.000	0.000	0.000	0.000
263	A	361	ALA	0	-0.018	0.002	39.213	0.003	0.003	0.000	0.000	0.000	0.000
264	A	362	PRO	0	0.001	0.010	42.290	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	363	THR	0	0.011	0.006	42.480	0.001	0.001	0.000	0.000	0.000	0.000
266	A	364	THR	0	-0.015	0.000	45.182	0.002	0.002	0.000	0.000	0.000	0.000
267	A	383	SER	0	-0.030	-0.035	45.867	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	384	SER	0	0.010	-0.008	44.039	0.001	0.001	0.000	0.000	0.000	0.000
269	A	385	PRO	0	-0.006	0.015	39.582	0.000	0.000	0.000	0.000	0.000	0.000
270	A	386	LYS	1	0.802	0.875	37.120	0.036	0.036	0.000	0.000	0.000	0.000
271	A	387	SER	0	0.004	-0.010	33.298	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	388	GLY	0	0.013	0.009	32.153	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	389	GLY	0	0.009	0.011	29.643	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	390	PHE	0	-0.027	-0.031	25.354	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	391	GLY	0	0.033	0.002	28.137	0.008	0.008	0.000	0.000	0.000	0.000
276	A	392	ALA	0	-0.005	0.002	27.695	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	393	ASN	0	0.015	0.020	26.835	0.011	0.011	0.000	0.000	0.000	0.000
278	A	394	TRP	0	-0.033	-0.023	22.231	0.008	0.008	0.000	0.000	0.000	0.000
279	A	395	ALA	0	0.005	-0.001	24.598	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	396	ASN	0	0.005	0.016	19.147	0.010	0.010	0.000	0.000	0.000	0.000
281	A	397	PHE	0	0.012	-0.003	23.342	0.003	0.003	0.000	0.000	0.000	0.000
282	A	398	TYR	0	-0.057	-0.061	23.138	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	399	LEU	0	-0.003	0.013	25.138	0.003	0.003	0.000	0.000	0.000	0.000
284	A	400	GLU	-1	-0.767	-0.848	25.333	-0.111	-0.111	0.000	0.000	0.000	0.000
285	A	401	LYS	1	0.792	0.864	22.884	0.083	0.083	0.000	0.000	0.000	0.000
286	A	402	GLU	-1	-0.916	-0.937	26.080	-0.084	-0.084	0.000	0.000	0.000	0.000
287	A	403	SER	0	-0.009	-0.015	28.502	0.005	0.005	0.000	0.000	0.000	0.000
288	A	404	GLY	0	-0.007	0.008	30.114	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	405	GLU	-1	-0.928	-0.971	31.187	-0.051	-0.051	0.000	0.000	0.000	0.000
290	A	406	THR	0	-0.028	-0.039	29.556	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	407	ILE	0	0.018	0.016	27.139	0.002	0.002	0.000	0.000	0.000	0.000
292	A	409	ALA	0	0.042	0.025	24.351	0.001	0.001	0.000	0.000	0.000	0.000
293	A	410	ILE	0	0.003	0.006	25.188	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	411	PHE	0	0.027	-0.002	22.523	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	412	ASP	-1	-0.862	-0.940	24.588	-0.135	-0.135	0.000	0.000	0.000	0.000
296	A	413	GLN	0	-0.057	-0.014	19.721	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	414	VAL	0	0.011	0.008	18.984	0.004	0.004	0.000	0.000	0.000	0.000
298	A	415	PRO	0	-0.029	-0.005	16.610	-0.030	-0.030	0.000	0.000	0.000	0.000
299	A	416	ASP	-1	-0.860	-0.937	11.758	-0.547	-0.547	0.000	0.000	0.000	0.000
300	A	418	PHE	0	0.022	-0.002	12.356	0.040	0.040	0.000	0.000	0.000	0.000
301	A	419	ALA	0	0.032	0.010	11.978	-0.023	-0.023	0.000	0.000	0.000	0.000
302	A	420	PRO	0	-0.031	-0.028	12.571	0.023	0.023	0.000	0.000	0.000	0.000
303	A	421	ILE	0	-0.022	-0.011	15.500	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	422	THR	0	0.003	-0.005	18.449	0.003	0.003	0.000	0.000	0.000	0.000
305	A	423	GLY	0	-0.041	-0.023	21.683	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	424	ALA	0	-0.048	0.003	20.927	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	425	VAL	0	-0.040	-0.038	23.088	0.009	0.009	0.000	0.000	0.000	0.000
308	A	426	ALA	0	0.035	0.040	20.438	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	427	TYR	0	0.007	-0.011	22.585	0.014	0.014	0.000	0.000	0.000	0.000
310	A	428	THR	0	0.027	0.002	24.431	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	429	ALA	0	0.028	0.024	26.973	0.007	0.007	0.000	0.000	0.000	0.000
312	A	430	LEU	0	-0.003	-0.006	28.070	0.005	0.005	0.000	0.000	0.000	0.000
313	A	431	GLY	0	0.040	0.036	28.464	0.006	0.006	0.000	0.000	0.000	0.000
314	A	432	SER	0	-0.013	-0.037	29.468	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	433	SER	0	-0.024	-0.007	29.829	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	434	THR	0	-0.074	-0.051	30.386	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	435	GLU	-1	-0.763	-0.864	26.774	-0.031	-0.031	0.000	0.000	0.000	0.000
318	A	436	VAL	0	-0.014	0.001	23.004	0.008	0.008	0.000	0.000	0.000	0.000
319	A	437	ASN	0	0.001	-0.011	21.235	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	438	LEU	0	0.055	0.034	15.115	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	439	PRO	0	-0.010	-0.004	15.519	0.015	0.015	0.000	0.000	0.000	0.000
322	A	440	GLN	0	-0.005	0.007	15.278	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	441	CYS	0	-0.059	0.007	14.075	0.018	0.018	0.000	0.000	0.000	0.000
324	A	442	ASP	-1	-0.720	-0.839	14.502	0.215	0.215	0.000	0.000	0.000	0.000
325	A	443	SER	0	-0.021	-0.050	16.129	0.024	0.024	0.000	0.000	0.000	0.000
326	A	444	ALA	0	-0.045	-0.006	18.389	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	445	SER	0	-0.050	-0.042	13.865	0.027	0.027	0.000	0.000	0.000	0.000
328	A	446	PHE	0	-0.084	-0.042	13.936	0.066	0.066	0.000	0.000	0.000	0.000
329	A	447	ILE	0	0.004	0.007	15.837	-0.043	-0.043	0.000	0.000	0.000	0.000
330	A	448	PRO	0	-0.008	0.000	17.599	0.005	0.005	0.000	0.000	0.000	0.000
331	A	449	ILE	0	0.001	0.001	16.450	0.012	0.012	0.000	0.000	0.000	0.000
332	A	450	GLU	-1	-0.889	-0.952	20.281	0.163	0.163	0.000	0.000	0.000	0.000
333	A	451	GLY	0	-0.023	0.006	22.589	0.007	0.007	0.000	0.000	0.000	0.000
334	A	452	PRO	0	-0.014	-0.015	23.377	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	453	CYS	0	-0.063	0.010	26.029	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	454	ASN	0	0.039	0.011	29.599	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	455	ASN	0	-0.037	-0.018	32.203	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	476	CYS	0	-0.087	-0.054	32.927	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	457	VAL	0	0.009	0.007	32.724	0.002	0.002	0.000	0.000	0.000	0.000
340	A	458	GLN	0	0.000	-0.014	26.887	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	459	VAL	0	0.048	0.031	24.368	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	460	VAL	0	-0.019	-0.018	24.152	0.008	0.008	0.000	0.000	0.000	0.000
343	A	461	THR	0	-0.001	0.019	19.092	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	462	GLU	-1	-0.839	-0.921	21.010	0.155	0.155	0.000	0.000	0.000	0.000
345	A	464	VAL	0	0.047	0.041	20.414	0.000	0.000	0.000	0.000	0.000	0.000
346	A	465	GLY	0	0.023	0.004	23.013	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	466	ASN	0	0.015	-0.010	18.366	0.007	0.007	0.000	0.000	0.000	0.000
348	A	467	GLN	0	-0.034	-0.023	18.779	-0.020	-0.020	0.000	0.000	0.000	0.000
349	A	468	PHE	0	0.011	-0.010	14.736	0.012	0.012	0.000	0.000	0.000	0.000
350	A	469	ASP	-1	-0.859	-0.926	20.808	0.074	0.074	0.000	0.000	0.000	0.000
351	A	470	GLN	0	-0.059	-0.052	21.466	0.004	0.004	0.000	0.000	0.000	0.000
352	A	471	THR	0	-0.001	0.019	25.193	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	472	SER	0	0.004	-0.002	27.868	0.008	0.008	0.000	0.000	0.000	0.000
354	A	473	LYS	1	0.820	0.907	27.570	-0.120	-0.120	0.000	0.000	0.000	0.000
355	A	474	ALA	0	0.054	0.010	31.623	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:96:GLY)