FMO DATABASE

FMODB ID: 6NVLZ

Calculation Name: 1BPL-B-Xray372

Preferred Name: Alpha-amylase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1BPL

Chain ID: B

ChEMBL ID: CHEMBL4215

UniProt ID: P06278

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4089370.09078
FMO2-HF: Nuclear repulsion	3974602.243924
FMO2-HF: Total energy	-114767.846856
FMO2-MP2: Total energy	-115108.255479

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(B:193:TYR)

Summations of interaction energy for fragment #1(B:193:TYR)

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.
-3.679	0.369	4.177	-2.953	-5.271	-0.008

Interaction energy analysis for fragmet #1(B:193:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.032

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	B	195	TYR	0	0.000	-0.015	2.228	-4.380	-1.597	3.305	-2.520	-3.568	-0.007
4	B	196	LEU	0	-0.060	-0.021	2.360	-0.529	0.600	0.873	-0.425	-1.576	-0.001
5	B	197	MET	0	-0.053	-0.027	5.289	0.432	0.568	-0.001	-0.008	-0.127	0.000
6	B	198	TYR	0	-0.040	0.006	7.847	0.443	0.443	0.000	0.000	0.000	0.000
7	B	199	ALA	0	0.009	0.002	10.054	-0.068	-0.068	0.000	0.000	0.000	0.000
8	B	200	ASP	-1	-0.941	-0.965	13.425	-0.313	-0.313	0.000	0.000	0.000	0.000
9	B	201	ILE	0	-0.045	-0.026	15.406	0.009	0.009	0.000	0.000	0.000	0.000
10	B	202	ASP	-1	-0.799	-0.898	18.769	-0.160	-0.160	0.000	0.000	0.000	0.000
11	B	203	TYR	0	-0.020	-0.054	20.657	0.016	0.016	0.000	0.000	0.000	0.000
12	B	204	ASP	-1	-0.907	-0.940	24.626	-0.107	-0.107	0.000	0.000	0.000	0.000
13	B	205	HIS	0	-0.074	-0.023	25.605	0.000	0.000	0.000	0.000	0.000	0.000
14	B	206	PRO	0	0.012	-0.011	27.410	0.006	0.006	0.000	0.000	0.000	0.000
15	B	207	ASP	-1	-0.839	-0.931	28.183	-0.081	-0.081	0.000	0.000	0.000	0.000
16	B	208	VAL	0	0.012	0.027	22.869	0.008	0.008	0.000	0.000	0.000	0.000
17	B	209	ALA	0	-0.010	-0.006	25.888	0.011	0.011	0.000	0.000	0.000	0.000
18	B	210	ALA	0	-0.038	-0.029	27.684	0.010	0.010	0.000	0.000	0.000	0.000
19	B	211	GLU	-1	-0.872	-0.931	25.629	-0.035	-0.035	0.000	0.000	0.000	0.000
20	B	212	ILE	0	-0.014	0.001	22.237	0.011	0.011	0.000	0.000	0.000	0.000
21	B	213	LYS	1	0.919	0.963	25.979	0.056	0.056	0.000	0.000	0.000	0.000
22	B	214	ARG	1	0.944	0.978	29.362	0.029	0.029	0.000	0.000	0.000	0.000
23	B	215	TRP	0	0.019	0.013	23.364	0.004	0.004	0.000	0.000	0.000	0.000
24	B	216	GLY	0	0.022	0.004	27.505	0.010	0.010	0.000	0.000	0.000	0.000
25	B	217	THR	0	-0.031	-0.021	28.327	0.007	0.007	0.000	0.000	0.000	0.000
26	B	218	TRP	0	-0.022	-0.003	26.698	0.003	0.003	0.000	0.000	0.000	0.000
27	B	219	TYR	0	-0.005	-0.007	24.017	0.006	0.006	0.000	0.000	0.000	0.000
28	B	220	ALA	0	0.009	-0.008	28.727	0.007	0.007	0.000	0.000	0.000	0.000
29	B	221	ASN	0	-0.018	-0.019	31.384	0.005	0.005	0.000	0.000	0.000	0.000
30	B	222	GLU	-1	-0.960	-0.966	30.460	0.031	0.031	0.000	0.000	0.000	0.000
31	B	223	LEU	0	-0.062	-0.042	27.032	0.006	0.006	0.000	0.000	0.000	0.000
32	B	224	GLN	0	-0.056	-0.012	31.632	0.004	0.004	0.000	0.000	0.000	0.000
33	B	225	LEU	0	-0.022	0.006	27.694	0.003	0.003	0.000	0.000	0.000	0.000
34	B	226	ASP	-1	-0.903	-0.960	32.088	0.042	0.042	0.000	0.000	0.000	0.000
35	B	227	GLY	0	-0.035	-0.034	31.163	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	228	PHE	0	-0.037	-0.016	26.108	0.005	0.005	0.000	0.000	0.000	0.000
37	B	229	ARG	1	0.913	0.957	18.065	-0.148	-0.148	0.000	0.000	0.000	0.000
38	B	230	LEU	0	-0.041	-0.040	22.559	0.006	0.006	0.000	0.000	0.000	0.000
39	B	231	ASP	-1	-0.829	-0.930	15.862	0.152	0.152	0.000	0.000	0.000	0.000
40	B	232	ALA	0	0.066	0.051	15.481	-0.029	-0.029	0.000	0.000	0.000	0.000
41	B	233	VAL	0	-0.006	-0.012	17.538	-0.034	-0.034	0.000	0.000	0.000	0.000
42	B	234	LYS	1	0.861	0.942	16.898	0.112	0.112	0.000	0.000	0.000	0.000
43	B	235	HIS	0	0.009	0.001	14.721	-0.023	-0.023	0.000	0.000	0.000	0.000
44	B	236	ILE	0	0.022	0.037	18.545	-0.014	-0.014	0.000	0.000	0.000	0.000
45	B	237	LYS	1	0.901	0.947	21.098	0.102	0.102	0.000	0.000	0.000	0.000
46	B	238	PHE	0	0.049	-0.002	23.494	0.012	0.012	0.000	0.000	0.000	0.000
47	B	239	SER	0	0.032	0.007	26.942	0.006	0.006	0.000	0.000	0.000	0.000
48	B	240	PHE	0	0.014	0.020	24.651	0.005	0.005	0.000	0.000	0.000	0.000
49	B	241	LEU	0	0.068	0.040	23.073	0.008	0.008	0.000	0.000	0.000	0.000
50	B	242	ARG	1	0.865	0.928	27.132	0.048	0.048	0.000	0.000	0.000	0.000
51	B	243	ASP	-1	-0.880	-0.938	30.723	-0.038	-0.038	0.000	0.000	0.000	0.000
52	B	244	TRP	0	-0.054	-0.018	26.609	0.003	0.003	0.000	0.000	0.000	0.000
53	B	245	VAL	0	0.021	0.012	28.802	0.005	0.005	0.000	0.000	0.000	0.000
54	B	246	ASN	0	-0.015	0.000	31.114	0.006	0.006	0.000	0.000	0.000	0.000
55	B	247	HIS	0	-0.004	-0.002	32.371	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	248	VAL	0	0.029	0.012	29.922	0.001	0.001	0.000	0.000	0.000	0.000
57	B	249	ARG	1	0.825	0.933	33.307	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	250	GLU	-1	-0.932	-0.960	36.076	-0.014	-0.014	0.000	0.000	0.000	0.000
59	B	251	LYS	1	0.862	0.929	35.804	0.017	0.017	0.000	0.000	0.000	0.000
60	B	252	THR	0	-0.042	-0.034	34.712	0.002	0.002	0.000	0.000	0.000	0.000
61	B	253	GLY	0	-0.008	0.008	37.959	0.002	0.002	0.000	0.000	0.000	0.000
62	B	254	LYS	1	0.901	0.954	36.545	-0.026	-0.026	0.000	0.000	0.000	0.000
63	B	255	GLU	-1	-0.934	-0.973	37.281	0.022	0.022	0.000	0.000	0.000	0.000
64	B	256	MET	0	-0.034	-0.003	32.692	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	257	PHE	0	0.082	0.046	30.225	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	258	THR	0	-0.019	-0.017	27.600	0.004	0.004	0.000	0.000	0.000	0.000
67	B	259	VAL	0	-0.043	0.002	25.981	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	260	ALA	0	0.028	0.006	24.143	0.007	0.007	0.000	0.000	0.000	0.000
69	B	261	GLU	-1	-0.901	-0.961	17.807	0.086	0.086	0.000	0.000	0.000	0.000
70	B	262	TYR	0	-0.011	0.000	20.535	-0.015	-0.015	0.000	0.000	0.000	0.000
71	B	263	TRP	0	0.034	-0.007	18.326	0.008	0.008	0.000	0.000	0.000	0.000
72	B	264	GLN	0	-0.005	-0.024	19.783	-0.018	-0.018	0.000	0.000	0.000	0.000
73	B	265	ASN	0	-0.004	0.015	22.256	0.017	0.017	0.000	0.000	0.000	0.000
74	B	266	ASP	-1	-0.826	-0.938	24.060	-0.061	-0.061	0.000	0.000	0.000	0.000
75	B	267	LEU	0	-0.001	0.003	26.959	0.001	0.001	0.000	0.000	0.000	0.000
76	B	268	GLY	0	0.022	0.016	30.102	0.002	0.002	0.000	0.000	0.000	0.000
77	B	269	ALA	0	0.001	-0.004	25.652	0.000	0.000	0.000	0.000	0.000	0.000
78	B	270	LEU	0	0.005	-0.001	25.173	0.000	0.000	0.000	0.000	0.000	0.000
79	B	271	GLU	-1	-0.828	-0.906	28.313	-0.018	-0.018	0.000	0.000	0.000	0.000
80	B	272	ASN	0	-0.004	0.012	28.510	0.003	0.003	0.000	0.000	0.000	0.000
81	B	273	TYR	0	-0.020	-0.037	25.344	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	274	LEU	0	0.022	0.019	28.931	0.002	0.002	0.000	0.000	0.000	0.000
83	B	275	ASN	0	-0.049	-0.038	31.711	0.002	0.002	0.000	0.000	0.000	0.000
84	B	276	LYS	1	0.868	0.938	30.021	0.057	0.057	0.000	0.000	0.000	0.000
85	B	277	THR	0	-0.035	-0.035	28.406	0.000	0.000	0.000	0.000	0.000	0.000
86	B	278	ASN	0	-0.044	-0.031	31.686	0.004	0.004	0.000	0.000	0.000	0.000
87	B	279	PHE	0	0.008	0.012	34.014	0.004	0.004	0.000	0.000	0.000	0.000
88	B	280	ASN	0	-0.017	0.007	32.032	0.006	0.006	0.000	0.000	0.000	0.000
89	B	281	HIS	0	0.007	0.005	27.878	0.003	0.003	0.000	0.000	0.000	0.000
90	B	282	SER	0	0.012	0.015	30.607	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	283	VAL	0	0.022	0.028	26.685	0.000	0.000	0.000	0.000	0.000	0.000
92	B	284	PHE	0	0.028	0.006	23.288	0.005	0.005	0.000	0.000	0.000	0.000
93	B	285	ASP	-1	-0.771	-0.909	26.307	0.009	0.009	0.000	0.000	0.000	0.000
94	B	286	VAL	0	-0.018	-0.008	22.516	0.005	0.005	0.000	0.000	0.000	0.000
95	B	287	PRO	0	0.007	0.008	25.292	0.003	0.003	0.000	0.000	0.000	0.000
96	B	288	LEU	0	0.007	0.009	27.358	0.002	0.002	0.000	0.000	0.000	0.000
97	B	289	HIS	1	0.819	0.911	21.249	-0.080	-0.080	0.000	0.000	0.000	0.000
98	B	290	TYR	0	0.047	-0.001	18.628	0.004	0.004	0.000	0.000	0.000	0.000
99	B	291	GLN	0	0.019	0.042	25.264	0.000	0.000	0.000	0.000	0.000	0.000
100	B	292	PHE	0	0.024	0.011	27.754	0.002	0.002	0.000	0.000	0.000	0.000
101	B	293	HIS	0	-0.063	-0.040	22.028	-0.008	-0.008	0.000	0.000	0.000	0.000
102	B	294	ALA	0	0.013	0.010	25.837	0.001	0.001	0.000	0.000	0.000	0.000
103	B	295	ALA	0	0.007	-0.006	27.446	0.000	0.000	0.000	0.000	0.000	0.000
104	B	296	SER	0	-0.080	-0.035	27.134	0.006	0.006	0.000	0.000	0.000	0.000
105	B	297	THR	0	-0.044	-0.032	24.241	0.002	0.002	0.000	0.000	0.000	0.000
106	B	298	GLN	0	-0.003	-0.002	27.510	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	299	GLY	0	-0.031	-0.004	30.520	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	300	GLY	0	0.032	0.021	32.905	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	301	GLY	0	-0.029	-0.006	34.386	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	302	TYR	0	-0.040	-0.034	30.729	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	303	ASP	-1	-0.765	-0.867	34.355	0.009	0.009	0.000	0.000	0.000	0.000
112	B	304	MET	0	0.013	-0.010	35.808	0.000	0.000	0.000	0.000	0.000	0.000
113	B	305	ARG	1	0.791	0.886	37.374	-0.008	-0.008	0.000	0.000	0.000	0.000
114	B	306	LYS	1	0.890	0.963	32.697	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	307	LEU	0	0.002	0.006	32.587	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	308	LEU	0	-0.031	-0.003	35.192	0.001	0.001	0.000	0.000	0.000	0.000
117	B	309	ASN	0	-0.033	-0.001	36.283	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	310	SER	0	-0.053	-0.028	31.810	0.000	0.000	0.000	0.000	0.000	0.000
119	B	311	THR	0	0.041	0.012	31.307	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	312	VAL	0	0.012	0.025	29.406	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	313	VAL	0	-0.011	-0.009	32.535	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	314	SER	0	-0.079	-0.050	35.000	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	315	LYS	1	0.905	0.955	35.611	0.016	0.016	0.000	0.000	0.000	0.000
124	B	316	HIS	0	-0.030	-0.021	34.321	0.001	0.001	0.000	0.000	0.000	0.000
125	B	317	PRO	0	0.074	0.039	35.476	0.003	0.003	0.000	0.000	0.000	0.000
126	B	318	LEU	0	-0.011	-0.018	36.467	0.004	0.004	0.000	0.000	0.000	0.000
127	B	319	LYS	1	0.851	0.931	33.132	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	320	ALA	0	0.028	0.019	31.209	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	321	VAL	0	0.019	0.025	28.301	0.002	0.002	0.000	0.000	0.000	0.000
130	B	322	THR	0	0.015	0.004	28.773	0.002	0.002	0.000	0.000	0.000	0.000
131	B	323	PHE	0	0.003	-0.001	22.996	0.006	0.006	0.000	0.000	0.000	0.000
132	B	324	VAL	0	0.023	0.023	27.195	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	325	ASP	-1	-0.707	-0.836	22.530	0.134	0.134	0.000	0.000	0.000	0.000
134	B	326	ASN	0	-0.023	-0.019	19.595	0.011	0.011	0.000	0.000	0.000	0.000
135	B	327	HIS	0	0.031	-0.004	15.343	-0.030	-0.030	0.000	0.000	0.000	0.000
136	B	328	ASP	-1	-0.843	-0.906	14.498	0.405	0.405	0.000	0.000	0.000	0.000
137	B	329	THR	0	-0.086	-0.068	15.796	-0.010	-0.010	0.000	0.000	0.000	0.000
138	B	330	GLN	0	0.032	0.020	17.038	-0.031	-0.031	0.000	0.000	0.000	0.000
139	B	331	PRO	0	-0.002	-0.015	16.769	0.020	0.020	0.000	0.000	0.000	0.000
140	B	332	GLY	0	-0.027	-0.003	13.125	0.054	0.054	0.000	0.000	0.000	0.000
141	B	333	GLN	0	-0.043	-0.002	11.434	0.146	0.146	0.000	0.000	0.000	0.000
142	B	334	SER	0	0.035	0.014	10.197	-0.134	-0.134	0.000	0.000	0.000	0.000
143	B	335	LEU	0	-0.019	-0.001	11.426	-0.152	-0.152	0.000	0.000	0.000	0.000
144	B	336	GLU	-1	-0.871	-0.924	14.196	0.201	0.201	0.000	0.000	0.000	0.000
145	B	337	SER	0	-0.055	-0.036	16.069	-0.048	-0.048	0.000	0.000	0.000	0.000
146	B	338	THR	0	-0.027	-0.009	19.611	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	339	VAL	0	-0.037	0.002	21.907	-0.019	-0.019	0.000	0.000	0.000	0.000
148	B	340	GLN	0	0.040	-0.005	25.368	0.013	0.013	0.000	0.000	0.000	0.000
149	B	341	THR	0	0.014	-0.017	27.048	-0.005	-0.005	0.000	0.000	0.000	0.000
150	B	342	TRP	0	-0.022	-0.006	29.148	0.000	0.000	0.000	0.000	0.000	0.000
151	B	343	PHE	0	0.090	0.044	30.250	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	344	LYS	1	0.784	0.908	25.411	-0.144	-0.144	0.000	0.000	0.000	0.000
153	B	345	PRO	0	0.003	-0.013	31.014	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	346	LEU	0	0.017	0.018	34.418	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	347	ALA	0	0.008	0.013	30.901	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	348	TYR	0	-0.024	-0.056	28.267	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	349	ALA	0	0.029	0.017	34.135	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	350	PHE	0	-0.020	0.008	34.768	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	351	ILE	0	-0.011	-0.016	31.032	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	352	LEU	0	-0.042	-0.008	34.222	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	353	THR	0	-0.016	-0.030	37.217	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	354	ARG	1	0.821	0.933	38.303	-0.029	-0.029	0.000	0.000	0.000	0.000
163	B	355	GLU	-1	-0.976	-1.009	40.167	0.020	0.020	0.000	0.000	0.000	0.000
164	B	356	SER	0	-0.064	-0.024	38.408	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	357	GLY	0	0.019	0.012	35.279	0.003	0.003	0.000	0.000	0.000	0.000
166	B	358	TYR	0	-0.055	-0.010	32.863	0.002	0.002	0.000	0.000	0.000	0.000
167	B	359	PRO	0	-0.017	-0.007	32.170	0.004	0.004	0.000	0.000	0.000	0.000
168	B	360	GLN	0	0.013	-0.001	24.727	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	361	VAL	0	-0.024	-0.020	29.470	0.001	0.001	0.000	0.000	0.000	0.000
170	B	362	PHE	0	0.019	0.017	20.772	0.003	0.003	0.000	0.000	0.000	0.000
171	B	363	TYR	0	0.036	0.003	23.756	0.000	0.000	0.000	0.000	0.000	0.000
172	B	364	GLY	0	0.027	0.010	23.307	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	365	ASP	-1	-0.707	-0.813	24.213	0.150	0.150	0.000	0.000	0.000	0.000
174	B	366	MET	0	-0.051	-0.015	27.171	-0.011	-0.011	0.000	0.000	0.000	0.000
175	B	367	TYR	0	-0.043	-0.058	26.897	-0.015	-0.015	0.000	0.000	0.000	0.000
176	B	368	GLY	0	0.020	0.021	25.900	0.003	0.003	0.000	0.000	0.000	0.000
177	B	369	THR	0	-0.092	-0.086	20.176	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	370	LYS	1	0.906	0.939	20.433	-0.272	-0.272	0.000	0.000	0.000	0.000
179	B	371	GLY	0	0.049	0.047	17.066	0.033	0.033	0.000	0.000	0.000	0.000
180	B	372	ASP	-1	-0.954	-0.983	15.676	0.561	0.561	0.000	0.000	0.000	0.000
181	B	373	SER	0	0.009	0.017	16.671	-0.016	-0.016	0.000	0.000	0.000	0.000
182	B	374	GLN	0	-0.055	-0.046	18.197	-0.029	-0.029	0.000	0.000	0.000	0.000
183	B	375	ARG	1	0.865	0.899	14.819	-0.286	-0.286	0.000	0.000	0.000	0.000
184	B	376	GLU	-1	-0.788	-0.833	18.788	0.368	0.368	0.000	0.000	0.000	0.000
185	B	377	ILE	0	-0.014	0.005	22.157	-0.031	-0.031	0.000	0.000	0.000	0.000
186	B	378	PRO	0	-0.003	0.012	24.729	0.009	0.009	0.000	0.000	0.000	0.000
187	B	379	ALA	0	0.051	0.014	27.715	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	380	LEU	0	-0.048	-0.040	29.117	-0.013	-0.013	0.000	0.000	0.000	0.000
189	B	381	LYS	1	0.923	0.971	31.898	-0.114	-0.114	0.000	0.000	0.000	0.000
190	B	382	HIS	0	-0.021	-0.017	33.633	-0.013	-0.013	0.000	0.000	0.000	0.000
191	B	383	LYS	1	0.943	0.975	33.975	-0.102	-0.102	0.000	0.000	0.000	0.000
192	B	384	ILE	0	0.015	0.009	31.292	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	385	GLU	-1	-0.857	-0.928	35.803	0.083	0.083	0.000	0.000	0.000	0.000
194	B	386	PRO	0	0.014	0.009	38.253	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	387	ILE	0	0.027	0.022	36.577	-0.005	-0.005	0.000	0.000	0.000	0.000
196	B	388	LEU	0	-0.016	-0.007	34.862	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	389	LYS	1	0.915	0.973	38.959	-0.053	-0.053	0.000	0.000	0.000	0.000
198	B	390	ALA	0	0.033	0.014	42.318	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	391	ARG	1	0.925	0.954	37.846	-0.050	-0.050	0.000	0.000	0.000	0.000
200	B	392	LYS	1	0.936	0.970	41.720	-0.055	-0.055	0.000	0.000	0.000	0.000
201	B	393	GLN	0	-0.050	-0.032	43.079	0.000	0.000	0.000	0.000	0.000	0.000
202	B	394	TYR	0	-0.006	0.013	45.704	0.000	0.000	0.000	0.000	0.000	0.000
203	B	395	ALA	0	0.004	0.009	43.226	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	396	TYR	0	-0.041	-0.031	44.962	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	397	GLY	0	0.071	0.052	47.653	0.000	0.000	0.000	0.000	0.000	0.000
206	B	398	ALA	0	0.024	0.006	48.206	0.001	0.001	0.000	0.000	0.000	0.000
207	B	399	GLN	0	0.097	0.056	42.648	0.005	0.005	0.000	0.000	0.000	0.000
208	B	400	HIS	1	0.745	0.876	47.900	-0.019	-0.019	0.000	0.000	0.000	0.000
209	B	401	ASP	-1	-0.762	-0.872	43.766	0.020	0.020	0.000	0.000	0.000	0.000
210	B	402	TYR	0	0.014	0.005	45.328	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	403	PHE	0	-0.008	-0.009	38.705	0.002	0.002	0.000	0.000	0.000	0.000
212	B	404	ASP	-1	-0.850	-0.922	43.650	0.014	0.014	0.000	0.000	0.000	0.000
213	B	405	HIS	0	-0.001	0.006	44.036	0.000	0.000	0.000	0.000	0.000	0.000
214	B	406	HIS	0	-0.057	-0.032	37.902	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	407	ASP	-1	-0.839	-0.909	39.480	0.024	0.024	0.000	0.000	0.000	0.000
216	B	408	ILE	0	0.010	0.004	40.333	0.003	0.003	0.000	0.000	0.000	0.000
217	B	409	VAL	0	0.003	0.006	39.600	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	410	GLY	0	0.051	0.003	42.651	0.003	0.003	0.000	0.000	0.000	0.000
219	B	411	TRP	0	-0.032	-0.030	38.975	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	412	THR	0	-0.033	-0.022	45.605	0.002	0.002	0.000	0.000	0.000	0.000
221	B	413	ARG	1	0.826	0.924	43.376	-0.029	-0.029	0.000	0.000	0.000	0.000
222	B	414	GLU	-1	-0.834	-0.898	48.721	0.017	0.017	0.000	0.000	0.000	0.000
223	B	415	GLY	0	0.011	0.010	50.716	0.000	0.000	0.000	0.000	0.000	0.000
224	B	416	ASP	-1	-0.879	-0.961	51.158	0.019	0.019	0.000	0.000	0.000	0.000
225	B	417	SER	0	-0.047	-0.019	53.032	0.001	0.001	0.000	0.000	0.000	0.000
226	B	418	SER	0	-0.072	-0.040	52.060	0.001	0.001	0.000	0.000	0.000	0.000
227	B	419	VAL	0	-0.021	0.002	48.966	0.001	0.001	0.000	0.000	0.000	0.000
228	B	420	ALA	0	0.037	0.028	52.206	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	421	ASN	0	-0.038	-0.021	52.870	0.000	0.000	0.000	0.000	0.000	0.000
230	B	422	SER	0	-0.026	-0.012	50.006	0.001	0.001	0.000	0.000	0.000	0.000
231	B	423	GLY	0	0.038	0.015	49.551	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	424	LEU	0	-0.080	-0.050	44.549	0.002	0.002	0.000	0.000	0.000	0.000
233	B	425	ALA	0	0.013	0.003	48.024	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	426	ALA	0	-0.015	0.000	42.548	0.002	0.002	0.000	0.000	0.000	0.000
235	B	427	LEU	0	0.000	-0.013	43.720	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	428	ILE	0	-0.016	-0.009	36.768	0.004	0.004	0.000	0.000	0.000	0.000
237	B	429	THR	0	-0.097	-0.059	39.736	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	430	ASP	-1	-0.798	-0.906	35.186	0.036	0.036	0.000	0.000	0.000	0.000
239	B	431	GLY	0	0.066	0.021	36.630	0.003	0.003	0.000	0.000	0.000	0.000
240	B	432	PRO	0	-0.030	-0.014	39.032	0.003	0.003	0.000	0.000	0.000	0.000
241	B	433	GLY	0	0.023	0.026	42.669	0.000	0.000	0.000	0.000	0.000	0.000
242	B	434	GLY	0	-0.016	-0.016	44.709	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	435	ALA	0	-0.001	0.001	47.931	0.002	0.002	0.000	0.000	0.000	0.000
244	B	436	LYS	1	0.825	0.911	45.764	-0.022	-0.022	0.000	0.000	0.000	0.000
245	B	437	ARG	1	0.941	0.971	50.514	-0.018	-0.018	0.000	0.000	0.000	0.000
246	B	438	MET	0	-0.065	-0.025	47.476	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	439	TYR	0	0.005	0.029	52.394	0.000	0.000	0.000	0.000	0.000	0.000
248	B	440	VAL	0	0.022	0.003	51.812	0.001	0.001	0.000	0.000	0.000	0.000
249	B	441	GLY	0	0.106	0.050	53.871	0.000	0.000	0.000	0.000	0.000	0.000
250	B	442	ARG	1	0.954	0.955	56.639	-0.014	-0.014	0.000	0.000	0.000	0.000
251	B	443	GLN	0	-0.096	-0.057	55.810	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	444	ASN	0	0.050	0.039	54.987	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	445	ALA	0	-0.035	-0.012	59.027	0.001	0.001	0.000	0.000	0.000	0.000
254	B	446	GLY	0	-0.043	-0.029	61.390	0.000	0.000	0.000	0.000	0.000	0.000
255	B	447	GLU	-1	-0.854	-0.918	57.097	0.025	0.025	0.000	0.000	0.000	0.000
256	B	448	THR	0	-0.035	-0.021	57.274	0.000	0.000	0.000	0.000	0.000	0.000
257	B	449	TRP	0	-0.037	-0.024	51.121	0.001	0.001	0.000	0.000	0.000	0.000
258	B	450	HIS	0	0.068	0.011	51.631	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	451	ASP	-1	-0.749	-0.842	45.601	0.047	0.047	0.000	0.000	0.000	0.000
260	B	452	ILE	0	-0.015	-0.011	44.105	0.002	0.002	0.000	0.000	0.000	0.000
261	B	453	THR	0	-0.115	-0.096	41.449	0.003	0.003	0.000	0.000	0.000	0.000
262	B	454	GLY	0	-0.008	-0.003	43.414	0.003	0.003	0.000	0.000	0.000	0.000
263	B	455	ASN	0	-0.068	-0.030	40.706	0.002	0.002	0.000	0.000	0.000	0.000
264	B	456	ARG	1	0.858	0.932	44.752	-0.038	-0.038	0.000	0.000	0.000	0.000
265	B	457	SER	0	0.002	0.003	48.295	0.001	0.001	0.000	0.000	0.000	0.000
266	B	458	GLU	-1	-0.941	-0.981	51.572	0.034	0.034	0.000	0.000	0.000	0.000
267	B	459	PRO	0	-0.024	-0.002	52.971	0.001	0.001	0.000	0.000	0.000	0.000
268	B	460	VAL	0	0.009	0.001	52.910	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	461	VAL	0	-0.024	-0.009	55.795	0.000	0.000	0.000	0.000	0.000	0.000
270	B	462	ILE	0	-0.038	0.010	55.306	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	463	ASN	0	0.023	0.018	58.888	0.000	0.000	0.000	0.000	0.000	0.000
272	B	464	SER	0	0.067	0.001	61.799	0.000	0.000	0.000	0.000	0.000	0.000
273	B	465	GLU	-1	-0.976	-0.980	61.917	0.013	0.013	0.000	0.000	0.000	0.000
274	B	466	GLY	0	0.013	-0.006	59.081	0.000	0.000	0.000	0.000	0.000	0.000
275	B	467	TRP	0	-0.027	-0.016	54.329	0.001	0.001	0.000	0.000	0.000	0.000
276	B	468	GLY	0	0.041	0.024	55.207	0.000	0.000	0.000	0.000	0.000	0.000
277	B	469	GLU	-1	-0.990	-0.984	53.788	0.020	0.020	0.000	0.000	0.000	0.000
278	B	470	PHE	0	0.007	0.006	49.636	0.001	0.001	0.000	0.000	0.000	0.000
279	B	471	HIS	0	0.052	0.020	49.326	0.000	0.000	0.000	0.000	0.000	0.000
280	B	472	VAL	0	0.016	0.030	42.782	0.002	0.002	0.000	0.000	0.000	0.000
281	B	473	ASN	0	0.023	0.012	43.417	-0.004	-0.004	0.000	0.000	0.000	0.000
282	B	474	GLY	0	0.049	0.000	41.775	0.000	0.000	0.000	0.000	0.000	0.000
283	B	475	GLY	0	0.008	0.010	37.607	0.003	0.003	0.000	0.000	0.000	0.000
284	B	476	SER	0	-0.063	-0.024	37.634	0.005	0.005	0.000	0.000	0.000	0.000
285	B	477	VAL	0	0.010	-0.010	38.419	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	478	SER	0	-0.024	-0.008	40.638	0.002	0.002	0.000	0.000	0.000	0.000
287	B	479	ILE	0	-0.020	-0.012	40.721	-0.002	-0.002	0.000	0.000	0.000	0.000
288	B	480	TYR	0	-0.043	-0.021	45.194	0.001	0.001	0.000	0.000	0.000	0.000
289	B	481	VAL	0	0.029	0.019	47.435	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	482	GLN	0	-0.013	-0.003	50.419	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:193:TYR)