FMO DATABASE

FMODB ID: Z65RN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4088523.207834
FMO2-HF: Nuclear repulsion	3973753.79843
FMO2-HF: Total energy	-114769.409403
FMO2-MP2: Total energy	-115109.769676

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.
-4.345	0.669	3.78	-3.056	-5.738	-0.012

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 : -0.008 / 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	0.009	-0.006	2.453	-5.188	-1.457	2.347	-2.461	-3.617	-0.010
4	B	196	LEU	0	-0.059	-0.023	2.281	-0.653	0.487	1.434	-0.586	-1.988	-0.002
5	B	197	MET	0	-0.055	-0.023	5.318	0.493	0.636	-0.001	-0.009	-0.133	0.000
6	B	198	TYR	0	-0.040	-0.002	7.958	0.462	0.462	0.000	0.000	0.000	0.000
7	B	199	ALA	0	0.015	0.005	10.072	-0.072	-0.072	0.000	0.000	0.000	0.000
8	B	200	ASP	-1	-0.941	-0.964	13.444	-0.314	-0.314	0.000	0.000	0.000	0.000
9	B	201	ILE	0	-0.047	-0.029	15.423	0.007	0.007	0.000	0.000	0.000	0.000
10	B	202	ASP	-1	-0.779	-0.885	18.785	-0.158	-0.158	0.000	0.000	0.000	0.000
11	B	203	TYR	0	-0.024	-0.042	20.336	0.021	0.021	0.000	0.000	0.000	0.000
12	B	204	ASP	-1	-0.872	-0.922	24.642	-0.102	-0.102	0.000	0.000	0.000	0.000
13	B	205	HIS	0	-0.068	-0.025	25.667	0.000	0.000	0.000	0.000	0.000	0.000
14	B	206	PRO	0	0.013	-0.006	27.428	0.007	0.007	0.000	0.000	0.000	0.000
15	B	207	ASP	-1	-0.826	-0.916	28.219	-0.086	-0.086	0.000	0.000	0.000	0.000
16	B	208	VAL	0	-0.002	0.015	22.867	0.008	0.008	0.000	0.000	0.000	0.000
17	B	209	ALA	0	-0.019	-0.010	25.905	0.013	0.013	0.000	0.000	0.000	0.000
18	B	210	ALA	0	-0.024	-0.021	27.700	0.012	0.012	0.000	0.000	0.000	0.000
19	B	211	GLU	-1	-0.743	-0.835	25.915	-0.029	-0.029	0.000	0.000	0.000	0.000
20	B	212	ILE	0	0.018	0.005	22.097	0.013	0.013	0.000	0.000	0.000	0.000
21	B	213	LYS	1	0.868	0.945	25.992	0.051	0.051	0.000	0.000	0.000	0.000
22	B	214	ARG	1	0.813	0.877	28.699	0.033	0.033	0.000	0.000	0.000	0.000
23	B	215	TRP	0	0.025	0.011	23.413	0.006	0.006	0.000	0.000	0.000	0.000
24	B	216	GLY	0	0.011	-0.002	27.517	0.010	0.010	0.000	0.000	0.000	0.000
25	B	217	THR	0	-0.041	-0.024	28.338	0.008	0.008	0.000	0.000	0.000	0.000
26	B	218	TRP	0	-0.076	-0.032	26.191	0.003	0.003	0.000	0.000	0.000	0.000
27	B	219	TYR	0	0.006	-0.001	24.197	0.008	0.008	0.000	0.000	0.000	0.000
28	B	220	ALA	0	0.007	-0.008	28.736	0.007	0.007	0.000	0.000	0.000	0.000
29	B	221	ASN	0	-0.015	-0.021	31.392	0.005	0.005	0.000	0.000	0.000	0.000
30	B	222	GLU	-1	-0.928	-0.945	30.380	0.034	0.034	0.000	0.000	0.000	0.000
31	B	223	LEU	0	-0.039	-0.035	27.030	0.006	0.006	0.000	0.000	0.000	0.000
32	B	224	GLN	0	-0.048	-0.007	31.637	0.004	0.004	0.000	0.000	0.000	0.000
33	B	225	LEU	0	-0.008	0.019	27.801	0.004	0.004	0.000	0.000	0.000	0.000
34	B	226	ASP	-1	-0.812	-0.904	32.093	0.053	0.053	0.000	0.000	0.000	0.000
35	B	227	GLY	0	-0.031	-0.023	31.167	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	228	PHE	0	-0.035	-0.018	26.192	0.005	0.005	0.000	0.000	0.000	0.000
37	B	229	ARG	1	0.869	0.918	17.694	-0.216	-0.216	0.000	0.000	0.000	0.000
38	B	230	LEU	0	-0.038	-0.035	22.556	0.005	0.005	0.000	0.000	0.000	0.000
39	B	231	ASP	-1	-0.841	-0.908	15.830	0.241	0.241	0.000	0.000	0.000	0.000
40	B	232	ALA	0	0.067	0.034	15.484	-0.035	-0.035	0.000	0.000	0.000	0.000
41	B	233	VAL	0	0.000	-0.007	17.543	-0.040	-0.040	0.000	0.000	0.000	0.000
42	B	234	LYS	1	0.803	0.890	17.508	0.029	0.029	0.000	0.000	0.000	0.000
43	B	235	HIS	0	0.009	0.005	14.308	-0.037	-0.037	0.000	0.000	0.000	0.000
44	B	236	ILE	0	0.003	0.025	18.555	-0.021	-0.021	0.000	0.000	0.000	0.000
45	B	237	LYS	1	0.832	0.906	21.109	0.100	0.100	0.000	0.000	0.000	0.000
46	B	238	PHE	0	0.052	-0.001	23.344	0.011	0.011	0.000	0.000	0.000	0.000
47	B	239	SER	0	0.021	0.005	26.953	0.006	0.006	0.000	0.000	0.000	0.000
48	B	240	PHE	0	0.032	0.027	24.910	0.005	0.005	0.000	0.000	0.000	0.000
49	B	241	LEU	0	0.069	0.040	22.987	0.007	0.007	0.000	0.000	0.000	0.000
50	B	242	ARG	1	0.883	0.938	27.142	0.039	0.039	0.000	0.000	0.000	0.000
51	B	243	ASP	-1	-0.856	-0.929	30.727	-0.031	-0.031	0.000	0.000	0.000	0.000
52	B	244	TRP	0	-0.058	-0.022	26.666	0.003	0.003	0.000	0.000	0.000	0.000
53	B	245	VAL	0	0.011	0.008	28.734	0.004	0.004	0.000	0.000	0.000	0.000
54	B	246	ASN	0	-0.024	-0.004	31.123	0.007	0.007	0.000	0.000	0.000	0.000
55	B	247	HIS	0	0.008	0.004	32.432	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	248	VAL	0	0.043	0.021	29.961	0.001	0.001	0.000	0.000	0.000	0.000
57	B	249	ARG	1	0.788	0.906	33.248	-0.023	-0.023	0.000	0.000	0.000	0.000
58	B	250	GLU	-1	-0.865	-0.912	36.085	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	251	LYS	1	0.789	0.878	35.810	0.010	0.010	0.000	0.000	0.000	0.000
60	B	252	THR	0	-0.049	-0.046	34.776	0.002	0.002	0.000	0.000	0.000	0.000
61	B	253	GLY	0	-0.017	0.005	37.968	0.001	0.001	0.000	0.000	0.000	0.000
62	B	254	LYS	1	0.798	0.880	35.574	-0.044	-0.044	0.000	0.000	0.000	0.000
63	B	255	GLU	-1	-0.923	-0.968	37.316	0.039	0.039	0.000	0.000	0.000	0.000
64	B	256	MET	0	-0.019	0.006	32.654	0.000	0.000	0.000	0.000	0.000	0.000
65	B	257	PHE	0	0.072	0.051	30.431	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	258	THR	0	-0.013	-0.016	27.617	0.004	0.004	0.000	0.000	0.000	0.000
67	B	259	VAL	0	-0.039	0.000	26.014	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	260	ALA	0	0.021	0.010	24.161	0.008	0.008	0.000	0.000	0.000	0.000
69	B	261	GLU	-1	-0.870	-0.947	18.024	0.150	0.150	0.000	0.000	0.000	0.000
70	B	262	TYR	0	0.011	0.014	20.538	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	263	TRP	0	0.045	0.009	18.317	0.002	0.002	0.000	0.000	0.000	0.000
72	B	264	GLN	0	0.038	0.017	19.926	-0.032	-0.032	0.000	0.000	0.000	0.000
73	B	265	ASN	0	0.010	0.019	22.249	0.013	0.013	0.000	0.000	0.000	0.000
74	B	266	ASP	-1	-0.813	-0.932	24.129	-0.032	-0.032	0.000	0.000	0.000	0.000
75	B	267	LEU	0	0.000	0.014	26.960	0.001	0.001	0.000	0.000	0.000	0.000
76	B	268	GLY	0	0.014	0.010	30.092	0.000	0.000	0.000	0.000	0.000	0.000
77	B	269	ALA	0	-0.024	-0.020	25.717	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	270	LEU	0	0.006	0.004	25.439	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	271	GLU	-1	-0.748	-0.841	28.315	0.002	0.002	0.000	0.000	0.000	0.000
80	B	272	ASN	0	-0.004	0.003	28.352	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	273	TYR	0	-0.002	-0.014	24.951	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	274	LEU	0	0.022	0.018	28.937	0.000	0.000	0.000	0.000	0.000	0.000
83	B	275	ASN	0	-0.052	-0.029	31.716	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	276	LYS	1	0.875	0.939	30.031	0.043	0.043	0.000	0.000	0.000	0.000
85	B	277	THR	0	-0.038	-0.034	28.394	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	278	ASN	0	-0.070	-0.039	31.694	0.003	0.003	0.000	0.000	0.000	0.000
87	B	279	PHE	0	0.041	0.020	33.975	0.003	0.003	0.000	0.000	0.000	0.000
88	B	280	ASN	0	-0.023	0.004	32.101	0.007	0.007	0.000	0.000	0.000	0.000
89	B	281	HIS	0	0.015	0.014	27.752	0.005	0.005	0.000	0.000	0.000	0.000
90	B	282	SER	0	0.025	0.020	30.669	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	283	VAL	0	0.010	0.018	26.714	0.001	0.001	0.000	0.000	0.000	0.000
92	B	284	PHE	0	0.038	0.011	23.643	0.004	0.004	0.000	0.000	0.000	0.000
93	B	285	ASP	-1	-0.781	-0.906	26.306	0.048	0.048	0.000	0.000	0.000	0.000
94	B	286	VAL	0	-0.005	-0.009	22.482	0.007	0.007	0.000	0.000	0.000	0.000
95	B	287	PRO	0	0.015	0.008	25.292	0.006	0.006	0.000	0.000	0.000	0.000
96	B	288	LEU	0	-0.003	0.005	27.523	0.003	0.003	0.000	0.000	0.000	0.000
97	B	289	HIS	1	0.825	0.920	21.571	-0.165	-0.165	0.000	0.000	0.000	0.000
98	B	290	TYR	0	0.045	-0.002	18.845	0.003	0.003	0.000	0.000	0.000	0.000
99	B	291	GLN	0	0.008	0.041	25.511	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	292	PHE	0	0.023	0.008	28.218	0.001	0.001	0.000	0.000	0.000	0.000
101	B	293	HIS	0	-0.043	-0.025	21.881	-0.009	-0.009	0.000	0.000	0.000	0.000
102	B	294	ALA	0	0.020	0.018	26.183	0.002	0.002	0.000	0.000	0.000	0.000
103	B	295	ALA	0	0.000	-0.007	27.685	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	296	SER	0	-0.069	-0.035	27.262	0.006	0.006	0.000	0.000	0.000	0.000
105	B	297	THR	0	-0.038	-0.034	24.194	0.000	0.000	0.000	0.000	0.000	0.000
106	B	298	GLN	0	-0.013	-0.004	27.591	-0.008	-0.008	0.000	0.000	0.000	0.000
107	B	299	GLY	0	-0.025	0.000	30.562	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	300	GLY	0	0.029	0.017	32.998	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	301	GLY	0	-0.040	-0.019	34.422	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	302	TYR	0	-0.027	-0.034	30.500	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	303	ASP	-1	-0.767	-0.847	34.448	0.033	0.033	0.000	0.000	0.000	0.000
112	B	304	MET	0	0.016	-0.020	36.314	0.001	0.001	0.000	0.000	0.000	0.000
113	B	305	ARG	1	0.788	0.867	37.650	-0.029	-0.029	0.000	0.000	0.000	0.000
114	B	306	LYS	1	0.861	0.954	32.813	-0.042	-0.042	0.000	0.000	0.000	0.000
115	B	307	LEU	0	-0.002	0.013	33.022	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	308	LEU	0	-0.032	-0.004	35.430	0.001	0.001	0.000	0.000	0.000	0.000
117	B	309	ASN	0	-0.057	-0.019	36.439	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	310	SER	0	-0.027	-0.013	32.029	0.003	0.003	0.000	0.000	0.000	0.000
119	B	311	THR	0	0.028	0.007	31.330	0.000	0.000	0.000	0.000	0.000	0.000
120	B	312	VAL	0	0.013	0.010	29.340	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	313	VAL	0	-0.012	-0.013	32.534	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	314	SER	0	-0.062	-0.028	34.997	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	315	LYS	1	0.828	0.900	35.657	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	316	HIS	0	-0.065	-0.055	34.639	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	317	PRO	0	0.078	0.042	35.476	0.004	0.004	0.000	0.000	0.000	0.000
126	B	318	LEU	0	-0.022	-0.022	36.466	0.005	0.005	0.000	0.000	0.000	0.000
127	B	319	LYS	1	0.847	0.920	33.155	-0.025	-0.025	0.000	0.000	0.000	0.000
128	B	320	ALA	0	0.024	0.021	31.213	0.001	0.001	0.000	0.000	0.000	0.000
129	B	321	VAL	0	0.020	0.022	28.421	0.001	0.001	0.000	0.000	0.000	0.000
130	B	322	THR	0	0.021	0.006	28.770	0.006	0.006	0.000	0.000	0.000	0.000
131	B	323	PHE	0	0.007	-0.001	22.940	0.004	0.004	0.000	0.000	0.000	0.000
132	B	324	VAL	0	0.023	0.024	27.566	-0.007	-0.007	0.000	0.000	0.000	0.000
133	B	325	ASP	-1	-0.698	-0.814	23.139	0.223	0.223	0.000	0.000	0.000	0.000
134	B	326	ASN	0	-0.038	-0.040	18.812	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	327	HIS	0	-0.002	-0.005	15.443	-0.024	-0.024	0.000	0.000	0.000	0.000
136	B	328	ASP	-1	-0.815	-0.894	14.874	0.524	0.524	0.000	0.000	0.000	0.000
137	B	329	THR	0	-0.054	-0.051	15.982	0.013	0.013	0.000	0.000	0.000	0.000
138	B	330	GLN	0	0.024	0.017	17.012	-0.051	-0.051	0.000	0.000	0.000	0.000
139	B	331	PRO	0	0.010	-0.006	17.085	0.043	0.043	0.000	0.000	0.000	0.000
140	B	332	GLY	0	-0.048	-0.020	13.420	0.046	0.046	0.000	0.000	0.000	0.000
141	B	333	GLN	0	-0.034	0.001	11.571	0.241	0.241	0.000	0.000	0.000	0.000
142	B	334	SER	0	0.025	0.006	10.247	-0.169	-0.169	0.000	0.000	0.000	0.000
143	B	335	LEU	0	-0.007	0.006	11.816	-0.153	-0.153	0.000	0.000	0.000	0.000
144	B	336	GLU	-1	-0.831	-0.890	14.597	0.370	0.370	0.000	0.000	0.000	0.000
145	B	337	SER	0	-0.065	-0.050	16.490	-0.063	-0.063	0.000	0.000	0.000	0.000
146	B	338	THR	0	-0.039	-0.020	19.993	-0.013	-0.013	0.000	0.000	0.000	0.000
147	B	339	VAL	0	-0.031	0.003	22.279	-0.022	-0.022	0.000	0.000	0.000	0.000
148	B	340	GLN	0	0.037	0.000	25.283	0.008	0.008	0.000	0.000	0.000	0.000
149	B	341	THR	0	0.020	-0.012	27.241	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	342	TRP	0	-0.027	-0.011	29.395	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	343	PHE	0	0.073	0.040	30.488	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	344	LYS	1	0.751	0.869	25.548	-0.217	-0.217	0.000	0.000	0.000	0.000
153	B	345	PRO	0	0.007	-0.009	31.415	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	346	LEU	0	0.015	0.014	34.823	-0.006	-0.006	0.000	0.000	0.000	0.000
155	B	347	ALA	0	0.005	0.010	31.285	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	348	TYR	0	-0.030	-0.064	28.204	-0.006	-0.006	0.000	0.000	0.000	0.000
157	B	349	ALA	0	0.029	0.016	34.171	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	350	PHE	0	-0.007	0.008	35.118	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	351	ILE	0	-0.025	-0.017	30.942	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	352	LEU	0	-0.039	-0.008	34.509	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	353	THR	0	-0.021	-0.025	37.210	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	354	ARG	1	0.797	0.906	38.476	-0.055	-0.055	0.000	0.000	0.000	0.000
163	B	355	GLU	-1	-0.930	-0.992	40.162	0.039	0.039	0.000	0.000	0.000	0.000
164	B	356	SER	0	-0.058	-0.020	38.388	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	357	GLY	0	0.015	0.011	35.274	0.004	0.004	0.000	0.000	0.000	0.000
166	B	358	TYR	0	-0.045	-0.010	33.168	0.002	0.002	0.000	0.000	0.000	0.000
167	B	359	PRO	0	-0.028	-0.013	32.167	0.006	0.006	0.000	0.000	0.000	0.000
168	B	360	GLN	0	-0.003	-0.004	24.855	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	361	VAL	0	-0.017	-0.016	29.463	0.003	0.003	0.000	0.000	0.000	0.000
170	B	362	PHE	0	0.026	0.025	20.718	0.001	0.001	0.000	0.000	0.000	0.000
171	B	363	TYR	0	0.039	0.003	23.880	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	364	GLY	0	0.030	0.011	23.304	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	365	ASP	-1	-0.694	-0.793	24.213	0.213	0.213	0.000	0.000	0.000	0.000
174	B	366	MET	0	-0.054	-0.014	27.172	-0.015	-0.015	0.000	0.000	0.000	0.000
175	B	367	TYR	0	-0.043	-0.055	26.914	-0.019	-0.019	0.000	0.000	0.000	0.000
176	B	368	GLY	0	0.016	0.019	25.900	0.001	0.001	0.000	0.000	0.000	0.000
177	B	369	THR	0	-0.080	-0.070	20.161	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	370	LYS	1	0.901	0.935	20.473	-0.308	-0.308	0.000	0.000	0.000	0.000
179	B	371	GLY	0	0.040	0.042	17.061	0.030	0.030	0.000	0.000	0.000	0.000
180	B	372	ASP	-1	-0.944	-0.975	15.409	0.663	0.663	0.000	0.000	0.000	0.000
181	B	373	SER	0	0.003	-0.010	16.898	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	374	GLN	0	-0.054	-0.040	18.534	-0.037	-0.037	0.000	0.000	0.000	0.000
183	B	375	ARG	1	0.838	0.882	15.197	-0.477	-0.477	0.000	0.000	0.000	0.000
184	B	376	GLU	-1	-0.796	-0.833	19.050	0.481	0.481	0.000	0.000	0.000	0.000
185	B	377	ILE	0	-0.007	0.000	22.246	-0.038	-0.038	0.000	0.000	0.000	0.000
186	B	378	PRO	0	0.005	0.019	24.729	0.007	0.007	0.000	0.000	0.000	0.000
187	B	379	ALA	0	0.034	0.006	27.715	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	380	LEU	0	-0.028	-0.026	29.002	-0.016	-0.016	0.000	0.000	0.000	0.000
189	B	381	LYS	1	0.903	0.940	31.908	-0.137	-0.137	0.000	0.000	0.000	0.000
190	B	382	HIS	0	-0.018	-0.011	33.633	-0.016	-0.016	0.000	0.000	0.000	0.000
191	B	383	LYS	1	0.924	0.957	35.034	-0.131	-0.131	0.000	0.000	0.000	0.000
192	B	384	ILE	0	0.024	0.013	31.287	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	385	GLU	-1	-0.832	-0.900	35.805	0.110	0.110	0.000	0.000	0.000	0.000
194	B	386	PRO	0	0.018	0.010	38.254	-0.005	-0.005	0.000	0.000	0.000	0.000
195	B	387	ILE	0	0.021	0.022	36.426	-0.006	-0.006	0.000	0.000	0.000	0.000
196	B	388	LEU	0	-0.010	-0.003	34.740	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	389	LYS	1	0.903	0.967	38.951	-0.071	-0.071	0.000	0.000	0.000	0.000
198	B	390	ALA	0	0.041	0.020	42.321	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	391	ARG	1	0.911	0.947	38.013	-0.075	-0.075	0.000	0.000	0.000	0.000
200	B	392	LYS	1	0.928	0.965	41.714	-0.075	-0.075	0.000	0.000	0.000	0.000
201	B	393	GLN	0	-0.036	-0.033	43.073	0.000	0.000	0.000	0.000	0.000	0.000
202	B	394	TYR	0	-0.007	0.014	45.693	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	395	ALA	0	0.005	0.015	43.212	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	396	TYR	0	-0.029	-0.025	44.957	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	397	GLY	0	0.062	0.048	47.649	0.000	0.000	0.000	0.000	0.000	0.000
206	B	398	ALA	0	0.016	0.009	48.202	0.001	0.001	0.000	0.000	0.000	0.000
207	B	399	GLN	0	0.053	0.025	42.459	0.004	0.004	0.000	0.000	0.000	0.000
208	B	400	HIS	1	0.701	0.845	47.895	-0.034	-0.034	0.000	0.000	0.000	0.000
209	B	401	ASP	-1	-0.700	-0.821	43.329	0.043	0.043	0.000	0.000	0.000	0.000
210	B	402	TYR	0	0.018	0.010	45.611	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	403	PHE	0	0.009	-0.008	38.877	0.003	0.003	0.000	0.000	0.000	0.000
212	B	404	ASP	-1	-0.840	-0.910	43.913	0.032	0.032	0.000	0.000	0.000	0.000
213	B	405	HIS	0	-0.001	-0.003	44.194	0.000	0.000	0.000	0.000	0.000	0.000
214	B	406	HIS	0	-0.060	-0.032	37.873	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	407	ASP	-1	-0.839	-0.909	39.668	0.050	0.050	0.000	0.000	0.000	0.000
216	B	408	ILE	0	0.029	0.016	40.567	0.004	0.004	0.000	0.000	0.000	0.000
217	B	409	VAL	0	0.003	0.018	39.868	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	410	GLY	0	0.057	0.006	43.012	0.004	0.004	0.000	0.000	0.000	0.000
219	B	411	TRP	0	-0.043	-0.034	39.315	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	412	THR	0	-0.054	-0.034	45.946	0.002	0.002	0.000	0.000	0.000	0.000
221	B	413	ARG	1	0.829	0.922	43.856	-0.047	-0.047	0.000	0.000	0.000	0.000
222	B	414	GLU	-1	-0.797	-0.887	48.714	0.030	0.030	0.000	0.000	0.000	0.000
223	B	415	GLY	0	0.025	0.027	50.698	0.000	0.000	0.000	0.000	0.000	0.000
224	B	416	ASP	-1	-0.880	-0.944	51.210	0.031	0.031	0.000	0.000	0.000	0.000
225	B	417	SER	0	-0.033	-0.014	53.027	0.000	0.000	0.000	0.000	0.000	0.000
226	B	418	SER	0	-0.075	-0.058	52.037	0.001	0.001	0.000	0.000	0.000	0.000
227	B	419	VAL	0	-0.035	-0.003	48.863	0.001	0.001	0.000	0.000	0.000	0.000
228	B	420	ALA	0	0.029	0.018	52.201	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	421	ASN	0	-0.038	-0.023	52.864	0.001	0.001	0.000	0.000	0.000	0.000
230	B	422	SER	0	-0.017	-0.004	49.872	0.002	0.002	0.000	0.000	0.000	0.000
231	B	423	GLY	0	0.037	0.017	49.544	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	424	LEU	0	-0.083	-0.052	44.473	0.003	0.003	0.000	0.000	0.000	0.000
233	B	425	ALA	0	0.020	0.006	48.291	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	426	ALA	0	-0.014	0.002	42.915	0.002	0.002	0.000	0.000	0.000	0.000
235	B	427	LEU	0	0.002	-0.009	44.113	-0.004	-0.004	0.000	0.000	0.000	0.000
236	B	428	ILE	0	-0.005	-0.006	37.293	0.005	0.005	0.000	0.000	0.000	0.000
237	B	429	THR	0	-0.086	-0.050	39.990	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	430	ASP	-1	-0.770	-0.894	35.033	0.076	0.076	0.000	0.000	0.000	0.000
239	B	431	GLY	0	0.064	0.020	36.739	0.004	0.004	0.000	0.000	0.000	0.000
240	B	432	PRO	0	-0.025	-0.011	39.134	0.003	0.003	0.000	0.000	0.000	0.000
241	B	433	GLY	0	0.021	0.027	42.786	0.000	0.000	0.000	0.000	0.000	0.000
242	B	434	GLY	0	-0.019	-0.014	44.849	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	435	ALA	0	-0.015	-0.007	48.053	0.002	0.002	0.000	0.000	0.000	0.000
244	B	436	LYS	1	0.797	0.880	46.155	-0.041	-0.041	0.000	0.000	0.000	0.000
245	B	437	ARG	1	0.892	0.941	50.866	-0.030	-0.030	0.000	0.000	0.000	0.000
246	B	438	MET	0	-0.074	-0.027	47.734	0.000	0.000	0.000	0.000	0.000	0.000
247	B	439	TYR	0	0.021	0.025	52.743	0.000	0.000	0.000	0.000	0.000	0.000
248	B	440	VAL	0	0.040	0.017	51.866	0.001	0.001	0.000	0.000	0.000	0.000
249	B	441	GLY	0	0.095	0.061	53.994	0.001	0.001	0.000	0.000	0.000	0.000
250	B	442	ARG	1	0.932	0.951	56.633	-0.024	-0.024	0.000	0.000	0.000	0.000
251	B	443	GLN	0	-0.115	-0.069	55.230	-0.002	-0.002	0.000	0.000	0.000	0.000
252	B	444	ASN	0	0.022	0.018	55.028	0.000	0.000	0.000	0.000	0.000	0.000
253	B	445	ALA	0	-0.027	-0.011	59.020	0.001	0.001	0.000	0.000	0.000	0.000
254	B	446	GLY	0	-0.042	-0.028	61.431	0.000	0.000	0.000	0.000	0.000	0.000
255	B	447	GLU	-1	-0.842	-0.899	56.945	0.038	0.038	0.000	0.000	0.000	0.000
256	B	448	THR	0	-0.040	-0.023	57.398	0.000	0.000	0.000	0.000	0.000	0.000
257	B	449	TRP	0	-0.037	-0.040	51.257	0.002	0.002	0.000	0.000	0.000	0.000
258	B	450	HIS	0	0.057	0.011	51.528	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	451	ASP	-1	-0.748	-0.828	45.775	0.069	0.069	0.000	0.000	0.000	0.000
260	B	452	ILE	0	-0.005	-0.007	44.043	0.002	0.002	0.000	0.000	0.000	0.000
261	B	453	THR	0	-0.116	-0.096	41.757	0.004	0.004	0.000	0.000	0.000	0.000
262	B	454	GLY	0	-0.011	-0.005	43.416	0.004	0.004	0.000	0.000	0.000	0.000
263	B	455	ASN	0	-0.070	-0.029	40.958	0.002	0.002	0.000	0.000	0.000	0.000
264	B	456	ARG	1	0.800	0.884	45.006	-0.056	-0.056	0.000	0.000	0.000	0.000
265	B	457	SER	0	-0.050	-0.027	48.534	0.000	0.000	0.000	0.000	0.000	0.000
266	B	458	GLU	-1	-0.828	-0.912	51.830	0.051	0.051	0.000	0.000	0.000	0.000
267	B	459	PRO	0	-0.010	0.013	53.282	0.001	0.001	0.000	0.000	0.000	0.000
268	B	460	VAL	0	-0.012	-0.014	53.155	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	461	VAL	0	-0.028	-0.010	56.219	0.000	0.000	0.000	0.000	0.000	0.000
270	B	462	ILE	0	-0.038	0.013	55.259	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	463	ASN	0	-0.014	-0.018	59.228	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	464	SER	0	0.065	0.010	62.082	0.000	0.000	0.000	0.000	0.000	0.000
273	B	465	GLU	-1	-0.918	-0.943	62.109	0.023	0.023	0.000	0.000	0.000	0.000
274	B	466	GLY	0	0.009	-0.009	59.257	0.000	0.000	0.000	0.000	0.000	0.000
275	B	467	TRP	0	-0.025	-0.015	54.615	0.002	0.002	0.000	0.000	0.000	0.000
276	B	468	GLY	0	0.042	0.026	55.611	0.000	0.000	0.000	0.000	0.000	0.000
277	B	469	GLU	-1	-0.905	-0.927	54.344	0.033	0.033	0.000	0.000	0.000	0.000
278	B	470	PHE	0	0.011	0.001	50.073	0.001	0.001	0.000	0.000	0.000	0.000
279	B	471	HIS	0	0.047	0.014	49.577	0.000	0.000	0.000	0.000	0.000	0.000
280	B	472	VAL	0	0.020	0.032	43.097	0.002	0.002	0.000	0.000	0.000	0.000
281	B	473	ASN	0	0.021	0.021	43.494	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	474	GLY	0	0.046	-0.001	41.940	0.000	0.000	0.000	0.000	0.000	0.000
283	B	475	GLY	0	0.007	0.010	37.778	0.003	0.003	0.000	0.000	0.000	0.000
284	B	476	SER	0	-0.050	-0.024	37.829	0.006	0.006	0.000	0.000	0.000	0.000
285	B	477	VAL	0	0.006	-0.008	38.679	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	478	SER	0	-0.042	-0.022	40.980	0.001	0.001	0.000	0.000	0.000	0.000
287	B	479	ILE	0	-0.036	-0.027	40.833	-0.002	-0.002	0.000	0.000	0.000	0.000
288	B	480	TYR	0	-0.045	-0.025	45.467	0.001	0.001	0.000	0.000	0.000	0.000
289	B	481	VAL	0	0.025	0.017	47.381	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	482	GLN	0	0.003	0.001	50.410	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)