FMO DATABASE

FMODB ID: 6Y89Z

Calculation Name: 4B5Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B5Z

Chain ID: A

ChEMBL ID:

UniProt ID: P14738

Base Structure: X-ray

Registration Date: 2023-09-23

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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4239643.219791
FMO2-HF: Nuclear repulsion	4118849.272028
FMO2-HF: Total energy	-120793.947763
FMO2-MP2: Total energy	-121150.498426

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:194:GLY)

Summations of interaction energy for fragment #1(A:194: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.
-7.318	-1.621	0.817	-3.42	-3.092	-0.015

Interaction energy analysis for fragmet #1(A:194:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.019

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	196	ASP	-1	-0.786	-0.867	3.811	-2.870	-0.805	-0.017	-1.143	-0.905	0.003
4	A	197	VAL	0	0.014	0.002	6.227	0.521	0.521	0.000	0.000	0.000	0.000
5	A	198	THR	0	0.029	-0.023	8.718	0.409	0.409	0.000	0.000	0.000	0.000
6	A	199	SER	0	-0.061	-0.026	11.809	0.121	0.121	0.000	0.000	0.000	0.000
7	A	200	LYS	1	0.849	0.917	9.955	0.720	0.720	0.000	0.000	0.000	0.000
8	A	201	VAL	0	-0.033	-0.005	12.344	0.095	0.095	0.000	0.000	0.000	0.000
9	A	202	THR	0	0.001	0.013	14.983	0.010	0.010	0.000	0.000	0.000	0.000
10	A	203	VAL	0	0.003	0.001	18.746	0.014	0.014	0.000	0.000	0.000	0.000
11	A	204	GLU	-1	-0.891	-0.923	21.196	-0.138	-0.138	0.000	0.000	0.000	0.000
12	A	205	ILE	0	0.008	-0.011	23.847	0.018	0.018	0.000	0.000	0.000	0.000
13	A	206	GLY	0	0.045	0.024	24.425	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	207	SER	0	-0.020	-0.008	25.684	0.011	0.011	0.000	0.000	0.000	0.000
15	A	208	ILE	0	0.003	0.000	26.267	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	209	GLU	-1	-0.884	-0.919	29.506	-0.107	-0.107	0.000	0.000	0.000	0.000
17	A	210	GLY	0	0.074	0.014	32.455	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	211	HIS	0	0.033	0.019	35.142	0.000	0.000	0.000	0.000	0.000	0.000
19	A	212	ASN	0	-0.048	-0.031	36.969	0.001	0.001	0.000	0.000	0.000	0.000
20	A	213	ASN	0	0.018	0.017	35.767	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	214	THR	0	-0.029	-0.010	37.183	0.000	0.000	0.000	0.000	0.000	0.000
22	A	215	ASN	0	0.023	-0.010	37.709	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	216	LYS	1	0.897	0.962	39.051	0.075	0.075	0.000	0.000	0.000	0.000
24	A	217	VAL	0	0.013	0.003	34.462	0.000	0.000	0.000	0.000	0.000	0.000
25	A	218	GLU	-1	-0.820	-0.913	37.756	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	219	PRO	0	0.017	0.018	35.289	0.004	0.004	0.000	0.000	0.000	0.000
27	A	220	HIS	0	0.062	0.023	37.023	0.005	0.005	0.000	0.000	0.000	0.000
28	A	221	ALA	0	-0.116	-0.049	39.796	0.006	0.006	0.000	0.000	0.000	0.000
29	A	222	GLY	0	0.036	0.026	36.403	0.003	0.003	0.000	0.000	0.000	0.000
30	A	223	GLN	0	-0.031	-0.002	35.909	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	224	ARG	1	0.857	0.909	30.418	0.094	0.094	0.000	0.000	0.000	0.000
32	A	225	ALA	0	0.026	0.023	30.130	0.006	0.006	0.000	0.000	0.000	0.000
33	A	226	VAL	0	-0.039	-0.022	28.043	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	227	LEU	0	0.004	0.012	21.995	0.001	0.001	0.000	0.000	0.000	0.000
35	A	228	LYS	1	0.810	0.891	24.884	0.118	0.118	0.000	0.000	0.000	0.000
36	A	229	TYR	0	0.030	-0.010	19.898	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	230	LYS	1	0.854	0.924	22.031	0.152	0.152	0.000	0.000	0.000	0.000
38	A	231	LEU	0	0.003	0.003	16.158	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	232	LYS	1	0.876	0.914	18.545	0.207	0.207	0.000	0.000	0.000	0.000
40	A	233	PHE	0	-0.007	-0.016	12.866	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	234	GLU	-1	-0.878	-0.920	13.194	-0.387	-0.387	0.000	0.000	0.000	0.000
42	A	235	ASN	0	0.034	0.005	13.183	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	236	GLY	0	-0.023	-0.008	11.694	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	237	LEU	0	-0.034	-0.004	8.021	-0.125	-0.125	0.000	0.000	0.000	0.000
45	A	238	HIS	0	-0.006	-0.013	4.873	0.430	0.430	0.000	0.000	0.000	0.000
46	A	239	GLN	0	0.032	-0.003	5.206	-0.625	-0.625	0.000	0.000	0.000	0.000
47	A	240	GLY	0	-0.101	-0.051	3.323	1.328	2.035	0.038	-0.246	-0.498	-0.001
48	A	241	ASP	-1	-0.782	-0.880	2.989	-10.128	-7.370	0.787	-2.053	-1.491	-0.017
49	A	242	TYR	0	-0.101	-0.069	3.585	1.197	1.364	0.009	0.022	-0.198	0.000
50	A	243	PHE	0	0.000	0.011	6.763	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	244	ASP	-1	-0.740	-0.830	10.299	-1.276	-1.276	0.000	0.000	0.000	0.000
52	A	245	PHE	0	0.000	-0.008	13.135	0.069	0.069	0.000	0.000	0.000	0.000
53	A	246	THR	0	-0.042	-0.022	16.928	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	247	LEU	0	-0.021	-0.005	19.542	0.034	0.034	0.000	0.000	0.000	0.000
55	A	248	SER	0	0.034	0.004	22.723	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	249	ASN	0	0.022	-0.007	25.880	0.009	0.009	0.000	0.000	0.000	0.000
57	A	250	ASN	0	-0.003	0.015	26.733	0.002	0.002	0.000	0.000	0.000	0.000
58	A	251	VAL	0	-0.008	0.012	25.722	0.018	0.018	0.000	0.000	0.000	0.000
59	A	252	ASN	0	0.011	0.004	24.310	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	253	THR	0	0.069	0.030	20.762	0.006	0.006	0.000	0.000	0.000	0.000
61	A	254	HIS	0	-0.062	-0.033	22.820	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	255	GLY	0	0.009	0.014	25.413	0.019	0.019	0.000	0.000	0.000	0.000
63	A	256	VAL	0	0.024	0.004	28.531	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	257	SER	0	-0.003	0.020	25.980	0.009	0.009	0.000	0.000	0.000	0.000
65	A	258	THR	0	0.031	-0.001	25.962	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	259	ALA	0	-0.024	0.003	22.508	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	260	ARG	1	0.895	0.924	18.827	0.173	0.173	0.000	0.000	0.000	0.000
68	A	261	LYS	1	0.910	0.963	13.756	0.168	0.168	0.000	0.000	0.000	0.000
69	A	262	VAL	0	0.025	0.033	16.557	0.010	0.010	0.000	0.000	0.000	0.000
70	A	263	PRO	0	-0.014	0.001	18.372	0.022	0.022	0.000	0.000	0.000	0.000
71	A	264	GLU	-1	-0.794	-0.891	16.609	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	265	ILE	0	0.023	0.035	13.955	0.005	0.005	0.000	0.000	0.000	0.000
73	A	266	LYS	1	0.834	0.902	15.951	0.014	0.014	0.000	0.000	0.000	0.000
74	A	267	ASN	0	-0.002	-0.005	18.139	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	268	GLY	0	0.012	0.008	19.628	0.027	0.027	0.000	0.000	0.000	0.000
76	A	269	SER	0	-0.027	-0.034	22.379	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	270	VAL	0	0.000	0.021	16.361	0.010	0.010	0.000	0.000	0.000	0.000
78	A	271	VAL	0	-0.001	0.001	14.483	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	272	MET	0	0.018	0.041	13.280	0.081	0.081	0.000	0.000	0.000	0.000
80	A	273	ALA	0	0.041	0.023	11.152	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	274	THR	0	-0.029	0.000	10.900	0.091	0.091	0.000	0.000	0.000	0.000
82	A	275	GLY	0	0.059	0.025	11.505	-0.133	-0.133	0.000	0.000	0.000	0.000
83	A	276	GLU	-1	-1.033	-1.031	9.910	-0.505	-0.505	0.000	0.000	0.000	0.000
84	A	277	VAL	0	-0.021	-0.005	14.347	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	278	LEU	0	-0.012	0.010	11.057	0.035	0.035	0.000	0.000	0.000	0.000
86	A	279	GLU	-1	-0.873	-0.984	15.185	-0.568	-0.568	0.000	0.000	0.000	0.000
87	A	280	GLY	0	-0.049	0.022	18.397	0.029	0.029	0.000	0.000	0.000	0.000
88	A	281	GLY	0	0.020	0.008	20.546	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	282	LYS	1	0.821	0.900	13.178	0.952	0.952	0.000	0.000	0.000	0.000
90	A	283	ILE	0	-0.002	0.000	15.486	0.020	0.020	0.000	0.000	0.000	0.000
91	A	284	ARG	1	0.876	0.920	7.614	1.768	1.768	0.000	0.000	0.000	0.000
92	A	285	TYR	0	-0.023	-0.049	11.209	0.153	0.153	0.000	0.000	0.000	0.000
93	A	286	THR	0	0.005	-0.009	5.364	-0.406	-0.406	0.000	0.000	0.000	0.000
94	A	287	PHE	0	0.000	-0.010	6.724	0.367	0.367	0.000	0.000	0.000	0.000
95	A	288	THR	0	-0.031	-0.039	7.196	0.343	0.343	0.000	0.000	0.000	0.000
96	A	289	ASN	0	0.000	-0.017	9.008	0.066	0.066	0.000	0.000	0.000	0.000
97	A	290	ASP	-1	-0.882	-0.943	10.570	0.337	0.337	0.000	0.000	0.000	0.000
98	A	291	ILE	0	-0.020	0.004	8.344	-0.091	-0.091	0.000	0.000	0.000	0.000
99	A	292	GLU	-1	-0.750	-0.876	8.146	1.222	1.222	0.000	0.000	0.000	0.000
100	A	293	ASP	-1	-0.989	-0.990	11.527	0.336	0.336	0.000	0.000	0.000	0.000
101	A	294	LYS	1	0.753	0.893	13.848	-0.319	-0.319	0.000	0.000	0.000	0.000
102	A	295	VAL	0	-0.028	-0.031	15.408	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	296	ASP	-1	-0.905	-0.937	18.010	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	297	VAL	0	0.015	0.023	14.687	0.008	0.008	0.000	0.000	0.000	0.000
105	A	298	THR	0	-0.024	-0.016	17.523	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	299	ALA	0	0.002	-0.007	17.497	0.027	0.027	0.000	0.000	0.000	0.000
107	A	300	GLU	-1	-0.932	-0.957	19.423	-0.133	-0.133	0.000	0.000	0.000	0.000
108	A	301	LEU	0	-0.036	-0.013	17.480	0.006	0.006	0.000	0.000	0.000	0.000
109	A	302	GLU	-1	-0.887	-0.942	21.276	-0.118	-0.118	0.000	0.000	0.000	0.000
110	A	303	ILE	0	-0.016	-0.016	19.297	0.005	0.005	0.000	0.000	0.000	0.000
111	A	304	ASN	0	-0.005	0.006	23.892	0.006	0.006	0.000	0.000	0.000	0.000
112	A	305	LEU	0	0.028	0.013	23.794	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	306	PHE	0	-0.027	-0.021	26.838	0.018	0.018	0.000	0.000	0.000	0.000
114	A	307	ILE	0	0.039	0.010	29.147	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	308	ASP	-1	-0.830	-0.914	28.510	-0.159	-0.159	0.000	0.000	0.000	0.000
116	A	309	PRO	0	0.030	0.017	31.047	0.002	0.002	0.000	0.000	0.000	0.000
117	A	310	LYS	1	0.938	0.984	29.256	0.167	0.167	0.000	0.000	0.000	0.000
118	A	311	THR	0	-0.035	-0.039	29.502	0.007	0.007	0.000	0.000	0.000	0.000
119	A	312	VAL	0	0.009	0.026	32.704	0.002	0.002	0.000	0.000	0.000	0.000
120	A	313	GLN	0	-0.008	-0.012	35.230	0.013	0.013	0.000	0.000	0.000	0.000
121	A	314	THR	0	-0.003	0.004	38.359	0.007	0.007	0.000	0.000	0.000	0.000
122	A	315	ASN	0	0.008	-0.007	39.718	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	316	GLY	0	0.049	0.029	41.357	0.000	0.000	0.000	0.000	0.000	0.000
124	A	317	ASN	0	-0.046	-0.037	38.857	0.000	0.000	0.000	0.000	0.000	0.000
125	A	318	GLN	0	0.005	0.013	33.666	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	319	THR	0	0.015	0.005	31.881	0.004	0.004	0.000	0.000	0.000	0.000
127	A	320	ILE	0	-0.029	-0.003	28.078	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	321	THR	0	0.009	-0.008	26.507	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	322	SER	0	-0.004	0.011	21.909	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	323	THR	0	-0.009	0.000	21.098	0.028	0.028	0.000	0.000	0.000	0.000
131	A	324	LEU	0	0.018	0.000	16.052	-0.059	-0.059	0.000	0.000	0.000	0.000
132	A	325	ASN	0	-0.024	-0.015	15.949	0.004	0.004	0.000	0.000	0.000	0.000
133	A	326	GLU	-1	-0.952	-0.973	17.600	-0.374	-0.374	0.000	0.000	0.000	0.000
134	A	327	GLU	-1	-0.911	-0.927	20.815	-0.229	-0.229	0.000	0.000	0.000	0.000
135	A	328	GLN	0	-0.052	-0.038	22.495	0.002	0.002	0.000	0.000	0.000	0.000
136	A	329	THR	0	0.023	0.022	24.654	0.027	0.027	0.000	0.000	0.000	0.000
137	A	330	SER	0	0.009	-0.023	26.463	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	331	LYS	1	0.881	0.949	29.663	0.137	0.137	0.000	0.000	0.000	0.000
139	A	332	GLU	-1	-0.902	-0.927	32.535	-0.127	-0.127	0.000	0.000	0.000	0.000
140	A	333	LEU	0	-0.055	-0.021	33.312	0.008	0.008	0.000	0.000	0.000	0.000
141	A	334	ASP	-1	-0.907	-0.958	36.712	-0.095	-0.095	0.000	0.000	0.000	0.000
142	A	335	VAL	0	-0.005	0.004	35.897	0.003	0.003	0.000	0.000	0.000	0.000
143	A	336	LYS	1	0.865	0.931	38.907	0.078	0.078	0.000	0.000	0.000	0.000
144	A	337	TYR	0	-0.025	-0.031	36.398	0.000	0.000	0.000	0.000	0.000	0.000
145	A	338	LYS	1	0.876	0.925	42.201	0.064	0.064	0.000	0.000	0.000	0.000
146	A	339	ASP	-1	-0.912	-0.965	44.922	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	340	GLY	0	-0.006	0.006	47.166	0.001	0.001	0.000	0.000	0.000	0.000
148	A	341	ILE	0	-0.034	-0.019	48.342	0.001	0.001	0.000	0.000	0.000	0.000
149	A	342	GLY	0	0.016	-0.006	51.902	0.000	0.000	0.000	0.000	0.000	0.000
150	A	343	ASN	0	0.006	0.007	54.892	0.001	0.001	0.000	0.000	0.000	0.000
151	A	344	TYR	0	0.020	0.002	58.374	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	345	TYR	0	0.062	0.021	60.377	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	346	ALA	0	-0.005	0.012	55.564	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	347	ASN	0	-0.065	-0.044	50.176	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	348	LEU	0	0.008	0.019	48.726	0.000	0.000	0.000	0.000	0.000	0.000
156	A	349	ASN	0	0.062	0.017	45.032	0.000	0.000	0.000	0.000	0.000	0.000
157	A	350	GLY	0	0.011	0.003	43.208	0.001	0.001	0.000	0.000	0.000	0.000
158	A	351	SER	0	0.055	0.035	37.360	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	352	ILE	0	-0.030	-0.013	34.972	0.000	0.000	0.000	0.000	0.000	0.000
160	A	353	GLU	-1	-0.858	-0.873	33.676	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	354	THR	0	-0.052	-0.048	30.683	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	355	PHE	0	0.053	0.018	30.278	0.009	0.009	0.000	0.000	0.000	0.000
163	A	356	ASN	0	0.003	-0.013	28.646	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	357	LYS	1	0.975	0.989	28.197	0.017	0.017	0.000	0.000	0.000	0.000
165	A	358	ALA	0	0.003	0.007	26.419	0.008	0.008	0.000	0.000	0.000	0.000
166	A	359	ASN	0	-0.014	-0.007	28.566	0.004	0.004	0.000	0.000	0.000	0.000
167	A	360	ASN	0	-0.013	0.013	31.613	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	361	ARG	1	0.883	0.939	33.174	0.029	0.029	0.000	0.000	0.000	0.000
169	A	362	PHE	0	-0.021	-0.004	33.545	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	363	SER	0	0.030	0.003	34.835	0.004	0.004	0.000	0.000	0.000	0.000
171	A	364	HIS	0	-0.038	-0.030	36.619	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	365	VAL	0	0.023	0.027	38.290	0.002	0.002	0.000	0.000	0.000	0.000
173	A	366	ALA	0	0.023	0.008	40.834	0.000	0.000	0.000	0.000	0.000	0.000
174	A	367	PHE	0	-0.015	-0.019	41.800	0.000	0.000	0.000	0.000	0.000	0.000
175	A	368	ILE	0	0.012	0.011	46.720	0.002	0.002	0.000	0.000	0.000	0.000
176	A	369	LYS	1	0.915	0.955	50.484	0.050	0.050	0.000	0.000	0.000	0.000
177	A	370	PRO	0	0.080	0.067	52.918	0.001	0.001	0.000	0.000	0.000	0.000
178	A	371	ASN	0	-0.069	-0.039	55.375	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	372	ASN	0	-0.023	-0.036	58.023	0.001	0.001	0.000	0.000	0.000	0.000
180	A	373	GLY	0	0.028	0.018	60.168	0.001	0.001	0.000	0.000	0.000	0.000
181	A	374	LYS	1	0.828	0.928	61.437	0.035	0.035	0.000	0.000	0.000	0.000
182	A	375	THR	0	0.036	0.024	60.778	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	376	THR	0	-0.041	-0.024	60.093	0.001	0.001	0.000	0.000	0.000	0.000
184	A	377	SER	0	0.061	0.034	60.495	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	378	VAL	0	-0.053	-0.057	55.820	0.000	0.000	0.000	0.000	0.000	0.000
186	A	379	THR	0	0.015	0.005	55.993	0.000	0.000	0.000	0.000	0.000	0.000
187	A	380	VAL	0	-0.028	-0.024	50.347	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	381	THR	0	0.015	-0.001	51.466	0.001	0.001	0.000	0.000	0.000	0.000
189	A	382	GLY	0	-0.007	0.002	47.387	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	383	THR	0	-0.004	-0.012	47.721	0.003	0.003	0.000	0.000	0.000	0.000
191	A	384	LEU	0	0.003	0.011	41.664	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	385	MET	0	-0.038	-0.009	45.738	0.003	0.003	0.000	0.000	0.000	0.000
193	A	386	LYS	1	0.813	0.896	43.689	0.028	0.028	0.000	0.000	0.000	0.000
194	A	387	GLY	0	0.100	0.041	41.695	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	388	SER	0	-0.057	-0.025	42.014	0.001	0.001	0.000	0.000	0.000	0.000
196	A	389	ASN	0	0.000	0.002	41.625	0.004	0.004	0.000	0.000	0.000	0.000
197	A	390	GLN	0	0.025	-0.010	44.137	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	391	ASN	0	-0.061	-0.028	46.047	0.000	0.000	0.000	0.000	0.000	0.000
199	A	392	GLY	0	0.071	0.049	43.234	0.002	0.002	0.000	0.000	0.000	0.000
200	A	393	ASN	0	-0.098	-0.053	40.431	0.002	0.002	0.000	0.000	0.000	0.000
201	A	394	GLN	0	-0.059	-0.030	43.620	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	395	PRO	0	0.000	0.017	42.291	0.000	0.000	0.000	0.000	0.000	0.000
203	A	396	LYS	1	0.817	0.904	38.949	0.049	0.049	0.000	0.000	0.000	0.000
204	A	397	VAL	0	-0.011	-0.009	41.938	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	398	ARG	1	0.806	0.870	38.452	0.057	0.057	0.000	0.000	0.000	0.000
206	A	399	ILE	0	0.037	0.019	44.366	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	400	PHE	0	-0.015	-0.013	41.264	0.000	0.000	0.000	0.000	0.000	0.000
208	A	401	GLU	-1	-0.766	-0.874	46.510	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	402	TYR	0	-0.040	-0.042	44.887	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	403	LEU	0	-0.056	-0.034	47.264	0.003	0.003	0.000	0.000	0.000	0.000
211	A	404	GLY	0	0.025	0.025	47.515	0.000	0.000	0.000	0.000	0.000	0.000
212	A	405	ASN	0	0.009	0.005	48.488	0.006	0.006	0.000	0.000	0.000	0.000
213	A	406	ASN	0	0.006	-0.017	48.697	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	407	GLU	-1	-0.950	-0.967	48.821	-0.066	-0.066	0.000	0.000	0.000	0.000
215	A	408	ASP	-1	-0.851	-0.931	44.933	-0.081	-0.081	0.000	0.000	0.000	0.000
216	A	409	ILE	0	-0.084	-0.011	44.003	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	410	ALA	0	0.012	0.012	39.817	0.000	0.000	0.000	0.000	0.000	0.000
218	A	411	LYS	1	0.872	0.916	41.919	0.082	0.082	0.000	0.000	0.000	0.000
219	A	412	SER	0	-0.039	-0.027	37.159	0.005	0.005	0.000	0.000	0.000	0.000
220	A	413	VAL	0	-0.054	0.005	38.933	0.001	0.001	0.000	0.000	0.000	0.000
221	A	414	TYR	0	0.063	0.012	33.924	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	415	ALA	0	0.023	0.007	38.081	0.002	0.002	0.000	0.000	0.000	0.000
223	A	416	ASN	0	-0.005	0.010	35.465	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	417	THR	0	-0.012	-0.009	37.551	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	418	THR	0	-0.007	-0.006	35.195	0.003	0.003	0.000	0.000	0.000	0.000
226	A	419	ASP	-1	-0.803	-0.866	38.269	-0.094	-0.094	0.000	0.000	0.000	0.000
227	A	420	THR	0	0.047	0.003	39.951	0.003	0.003	0.000	0.000	0.000	0.000
228	A	421	SER	0	-0.113	-0.052	42.940	0.004	0.004	0.000	0.000	0.000	0.000
229	A	422	LYS	1	0.901	0.935	40.254	0.097	0.097	0.000	0.000	0.000	0.000
230	A	423	PHE	0	-0.009	-0.005	41.150	0.003	0.003	0.000	0.000	0.000	0.000
231	A	424	LYS	1	0.871	0.945	44.805	0.046	0.046	0.000	0.000	0.000	0.000
232	A	425	GLU	-1	-0.785	-0.825	43.252	-0.049	-0.049	0.000	0.000	0.000	0.000
233	A	426	VAL	0	-0.005	-0.022	46.331	0.001	0.001	0.000	0.000	0.000	0.000
234	A	427	THR	0	0.023	-0.021	45.482	0.002	0.002	0.000	0.000	0.000	0.000
235	A	428	SER	0	0.008	-0.004	48.649	0.002	0.002	0.000	0.000	0.000	0.000
236	A	429	ASN	0	-0.019	0.000	50.764	0.001	0.001	0.000	0.000	0.000	0.000
237	A	430	MET	0	0.004	0.012	51.746	0.001	0.001	0.000	0.000	0.000	0.000
238	A	431	SER	0	-0.015	-0.002	51.370	0.002	0.002	0.000	0.000	0.000	0.000
239	A	432	GLY	0	-0.004	-0.002	52.748	0.001	0.001	0.000	0.000	0.000	0.000
240	A	433	ASN	0	-0.054	-0.020	55.256	0.002	0.002	0.000	0.000	0.000	0.000
241	A	434	LEU	0	-0.005	0.000	48.312	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	435	ASN	0	-0.002	0.002	52.818	0.002	0.002	0.000	0.000	0.000	0.000
243	A	436	LEU	0	0.004	-0.003	46.762	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	437	GLN	0	0.019	0.005	48.986	0.001	0.001	0.000	0.000	0.000	0.000
245	A	438	ASN	0	0.011	-0.013	46.922	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	439	ASN	0	0.015	0.038	46.458	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	440	GLY	0	0.032	0.031	44.915	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	441	SER	0	0.003	-0.002	45.567	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	442	TYR	0	-0.016	-0.004	46.343	0.001	0.001	0.000	0.000	0.000	0.000
250	A	443	SER	0	-0.027	-0.020	49.759	0.000	0.000	0.000	0.000	0.000	0.000
251	A	444	LEU	0	0.020	0.011	50.239	0.000	0.000	0.000	0.000	0.000	0.000
252	A	445	ASN	0	0.002	0.030	53.538	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	446	ILE	0	-0.007	-0.018	52.626	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	447	GLU	-1	-0.875	-0.909	57.231	-0.025	-0.025	0.000	0.000	0.000	0.000
255	A	448	ASN	0	-0.010	-0.016	59.707	0.001	0.001	0.000	0.000	0.000	0.000
256	A	449	LEU	0	-0.025	-0.007	54.081	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	450	ASP	-1	-0.892	-0.971	57.742	-0.038	-0.038	0.000	0.000	0.000	0.000
258	A	451	LYS	1	0.842	0.922	53.372	0.041	0.041	0.000	0.000	0.000	0.000
259	A	452	THR	0	-0.033	-0.024	48.551	0.002	0.002	0.000	0.000	0.000	0.000
260	A	453	TYR	0	-0.008	-0.006	49.011	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	454	VAL	0	-0.011	-0.002	42.370	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	455	VAL	0	0.003	-0.004	45.352	0.002	0.002	0.000	0.000	0.000	0.000
263	A	456	HIS	0	0.000	-0.007	36.580	0.004	0.004	0.000	0.000	0.000	0.000
264	A	457	TYR	0	-0.039	-0.036	40.407	0.004	0.004	0.000	0.000	0.000	0.000
265	A	458	ASP	-1	-0.812	-0.909	35.712	-0.048	-0.048	0.000	0.000	0.000	0.000
266	A	459	GLY	0	0.005	-0.003	38.336	0.004	0.004	0.000	0.000	0.000	0.000
267	A	460	GLU	-1	-0.815	-0.902	37.665	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	461	TYR	0	-0.032	-0.038	33.616	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	462	LEU	0	-0.031	-0.014	38.620	0.003	0.003	0.000	0.000	0.000	0.000
270	A	463	ASN	0	0.000	-0.022	34.972	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	464	GLY	0	-0.016	-0.015	36.510	0.002	0.002	0.000	0.000	0.000	0.000
272	A	465	THR	0	-0.062	-0.019	38.020	0.001	0.001	0.000	0.000	0.000	0.000
273	A	466	ASP	-1	-0.830	-0.915	38.028	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	467	GLU	-1	-0.828	-0.907	38.418	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	468	VAL	0	-0.036	0.003	37.419	0.004	0.004	0.000	0.000	0.000	0.000
276	A	469	ASP	-1	-0.883	-0.953	40.220	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	470	PHE	0	0.006	-0.002	42.106	0.004	0.004	0.000	0.000	0.000	0.000
278	A	471	ARG	1	0.830	0.877	43.959	0.026	0.026	0.000	0.000	0.000	0.000
279	A	472	THR	0	0.004	0.005	45.996	0.000	0.000	0.000	0.000	0.000	0.000
280	A	473	GLN	0	-0.049	-0.047	48.437	0.001	0.001	0.000	0.000	0.000	0.000
281	A	474	MET	0	-0.020	0.004	52.234	0.000	0.000	0.000	0.000	0.000	0.000
282	A	475	VAL	0	-0.017	-0.005	54.580	0.000	0.000	0.000	0.000	0.000	0.000
283	A	476	GLY	0	0.048	0.025	58.322	0.000	0.000	0.000	0.000	0.000	0.000
284	A	477	HIS	0	-0.037	-0.022	60.522	0.002	0.002	0.000	0.000	0.000	0.000
285	A	478	PRO	0	-0.038	-0.025	63.925	0.000	0.000	0.000	0.000	0.000	0.000
286	A	479	GLU	-1	-0.803	-0.870	65.708	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	480	GLN	0	-0.006	-0.011	66.867	0.000	0.000	0.000	0.000	0.000	0.000
288	A	481	LEU	0	-0.061	-0.029	70.894	0.001	0.001	0.000	0.000	0.000	0.000
289	A	482	TYR	0	0.045	0.012	68.312	0.001	0.001	0.000	0.000	0.000	0.000
290	A	483	LYS	1	0.935	0.984	74.960	0.019	0.019	0.000	0.000	0.000	0.000
291	A	484	TYR	0	-0.051	-0.046	77.709	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	485	TYR	0	-0.076	-0.053	71.337	0.001	0.001	0.000	0.000	0.000	0.000
293	A	486	TYR	0	0.027	0.017	68.191	0.000	0.000	0.000	0.000	0.000	0.000
294	A	487	ASP	-1	-0.888	-0.936	67.783	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	488	ARG	1	0.950	0.962	60.785	0.021	0.021	0.000	0.000	0.000	0.000
296	A	489	GLY	0	0.017	0.024	64.134	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	490	TYR	0	-0.007	0.010	57.573	0.000	0.000	0.000	0.000	0.000	0.000
298	A	491	THR	0	-0.031	-0.039	56.497	0.001	0.001	0.000	0.000	0.000	0.000
299	A	492	LEU	0	-0.069	-0.006	53.559	0.000	0.000	0.000	0.000	0.000	0.000
300	A	493	THR	0	0.035	0.008	51.059	0.001	0.001	0.000	0.000	0.000	0.000
301	A	494	TRP	0	-0.043	-0.012	44.125	0.000	0.000	0.000	0.000	0.000	0.000
302	A	495	ASP	-1	-0.721	-0.813	46.097	-0.033	-0.033	0.000	0.000	0.000	0.000
303	A	496	ASN	0	-0.062	-0.028	40.618	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	497	GLY	0	0.083	0.039	40.712	0.003	0.003	0.000	0.000	0.000	0.000
305	A	498	LEU	0	-0.076	-0.032	34.171	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	499	VAL	0	0.038	0.011	36.529	0.005	0.005	0.000	0.000	0.000	0.000
307	A	500	LEU	0	-0.071	-0.035	33.896	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	501	TYR	0	-0.038	-0.020	34.053	0.003	0.003	0.000	0.000	0.000	0.000
309	A	502	SER	0	0.002	-0.012	36.401	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	503	ASN	0	-0.015	0.023	36.814	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:194:GLY)