FMO DATABASE

FMODB ID: R9GN8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4093896.833768
FMO2-HF: Nuclear repulsion	3979126.841706
FMO2-HF: Total energy	-114769.992062
FMO2-MP2: Total energy	-115110.335666

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.
-4.764	0.5	3.756	-3.291	-5.728	-0.009

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 : -0.001 / q_NPA : -0.025

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	0.023	0.006	2.477	-5.790	-2.009	2.996	-2.783	-3.994	-0.007
4	B	196	LEU	0	-0.061	-0.029	2.493	-0.816	0.667	0.760	-0.508	-1.734	-0.002
5	B	197	MET	0	-0.061	-0.022	5.612	0.613	0.613	0.000	0.000	0.000	0.000
6	B	198	TYR	0	-0.046	-0.009	7.679	0.529	0.529	0.000	0.000	0.000	0.000
7	B	199	ALA	0	0.011	-0.004	10.031	-0.086	-0.086	0.000	0.000	0.000	0.000
8	B	200	ASP	-1	-0.942	-0.958	13.310	-0.251	-0.251	0.000	0.000	0.000	0.000
9	B	201	ILE	0	-0.044	-0.022	15.287	-0.004	-0.004	0.000	0.000	0.000	0.000
10	B	202	ASP	-1	-0.759	-0.877	18.703	-0.135	-0.135	0.000	0.000	0.000	0.000
11	B	203	TYR	0	-0.029	-0.036	20.352	0.022	0.022	0.000	0.000	0.000	0.000
12	B	204	ASP	-1	-0.890	-0.923	24.823	-0.090	-0.090	0.000	0.000	0.000	0.000
13	B	205	HIS	0	-0.069	-0.039	25.767	0.003	0.003	0.000	0.000	0.000	0.000
14	B	206	PRO	0	-0.004	-0.002	27.565	0.007	0.007	0.000	0.000	0.000	0.000
15	B	207	ASP	-1	-0.829	-0.914	28.513	-0.085	-0.085	0.000	0.000	0.000	0.000
16	B	208	VAL	0	0.008	0.012	22.726	0.008	0.008	0.000	0.000	0.000	0.000
17	B	209	ALA	0	0.008	0.001	26.045	0.013	0.013	0.000	0.000	0.000	0.000
18	B	210	ALA	0	-0.027	-0.021	27.773	0.012	0.012	0.000	0.000	0.000	0.000
19	B	211	GLU	-1	-0.746	-0.831	25.915	-0.033	-0.033	0.000	0.000	0.000	0.000
20	B	212	ILE	0	0.037	0.017	22.202	0.012	0.012	0.000	0.000	0.000	0.000
21	B	213	LYS	1	0.840	0.915	26.049	0.046	0.046	0.000	0.000	0.000	0.000
22	B	214	ARG	1	0.793	0.863	28.478	0.037	0.037	0.000	0.000	0.000	0.000
23	B	215	TRP	0	0.022	0.005	23.393	0.007	0.007	0.000	0.000	0.000	0.000
24	B	216	GLY	0	0.028	0.003	27.612	0.010	0.010	0.000	0.000	0.000	0.000
25	B	217	THR	0	-0.033	-0.023	28.345	0.008	0.008	0.000	0.000	0.000	0.000
26	B	218	TRP	0	-0.089	-0.048	25.696	0.002	0.002	0.000	0.000	0.000	0.000
27	B	219	TYR	0	0.014	0.002	23.931	0.008	0.008	0.000	0.000	0.000	0.000
28	B	220	ALA	0	-0.004	-0.007	28.738	0.008	0.008	0.000	0.000	0.000	0.000
29	B	221	ASN	0	-0.046	-0.025	31.340	0.005	0.005	0.000	0.000	0.000	0.000
30	B	222	GLU	-1	-0.914	-0.940	29.848	0.025	0.025	0.000	0.000	0.000	0.000
31	B	223	LEU	0	-0.031	-0.022	26.475	0.005	0.005	0.000	0.000	0.000	0.000
32	B	224	GLN	0	-0.044	-0.023	31.126	0.006	0.006	0.000	0.000	0.000	0.000
33	B	225	LEU	0	0.026	0.033	27.805	0.002	0.002	0.000	0.000	0.000	0.000
34	B	226	ASP	-1	-0.824	-0.903	32.218	0.053	0.053	0.000	0.000	0.000	0.000
35	B	227	GLY	0	-0.031	-0.023	31.315	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	228	PHE	0	-0.014	-0.011	26.340	0.005	0.005	0.000	0.000	0.000	0.000
37	B	229	ARG	1	0.840	0.903	17.491	-0.256	-0.256	0.000	0.000	0.000	0.000
38	B	230	LEU	0	-0.008	-0.010	22.581	0.007	0.007	0.000	0.000	0.000	0.000
39	B	231	ASP	-1	-0.850	-0.923	16.082	0.297	0.297	0.000	0.000	0.000	0.000
40	B	232	ALA	0	0.089	0.042	15.296	-0.036	-0.036	0.000	0.000	0.000	0.000
41	B	233	VAL	0	-0.001	-0.003	17.270	-0.045	-0.045	0.000	0.000	0.000	0.000
42	B	234	LYS	1	0.805	0.887	17.884	-0.051	-0.051	0.000	0.000	0.000	0.000
43	B	235	HIS	0	0.008	0.009	13.812	-0.045	-0.045	0.000	0.000	0.000	0.000
44	B	236	ILE	0	0.000	0.015	18.422	-0.027	-0.027	0.000	0.000	0.000	0.000
45	B	237	LYS	1	0.828	0.885	21.155	0.089	0.089	0.000	0.000	0.000	0.000
46	B	238	PHE	0	0.052	0.009	23.196	0.008	0.008	0.000	0.000	0.000	0.000
47	B	239	SER	0	-0.010	-0.004	26.924	0.007	0.007	0.000	0.000	0.000	0.000
48	B	240	PHE	0	0.043	0.030	25.145	0.003	0.003	0.000	0.000	0.000	0.000
49	B	241	LEU	0	0.051	0.028	23.039	0.006	0.006	0.000	0.000	0.000	0.000
50	B	242	ARG	1	0.900	0.947	27.203	0.026	0.026	0.000	0.000	0.000	0.000
51	B	243	ASP	-1	-0.830	-0.898	30.838	-0.024	-0.024	0.000	0.000	0.000	0.000
52	B	244	TRP	0	-0.050	-0.014	26.416	0.004	0.004	0.000	0.000	0.000	0.000
53	B	245	VAL	0	0.013	0.009	28.764	0.003	0.003	0.000	0.000	0.000	0.000
54	B	246	ASN	0	-0.020	-0.002	31.233	0.006	0.006	0.000	0.000	0.000	0.000
55	B	247	HIS	0	0.008	0.016	32.569	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	248	VAL	0	0.017	0.012	29.888	0.000	0.000	0.000	0.000	0.000	0.000
57	B	249	ARG	1	0.787	0.907	33.327	-0.032	-0.032	0.000	0.000	0.000	0.000
58	B	250	GLU	-1	-0.858	-0.910	36.284	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	251	LYS	1	0.795	0.866	35.838	0.008	0.008	0.000	0.000	0.000	0.000
60	B	252	THR	0	-0.042	-0.047	35.130	0.002	0.002	0.000	0.000	0.000	0.000
61	B	253	GLY	0	-0.023	0.001	38.374	0.001	0.001	0.000	0.000	0.000	0.000
62	B	254	LYS	1	0.786	0.879	35.570	-0.046	-0.046	0.000	0.000	0.000	0.000
63	B	255	GLU	-1	-0.904	-0.963	37.301	0.048	0.048	0.000	0.000	0.000	0.000
64	B	256	MET	0	-0.009	0.012	32.547	0.001	0.001	0.000	0.000	0.000	0.000
65	B	257	PHE	0	0.053	0.054	30.851	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	258	THR	0	-0.034	-0.027	27.886	0.005	0.005	0.000	0.000	0.000	0.000
67	B	259	VAL	0	-0.028	0.001	25.952	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	260	ALA	0	0.019	0.010	24.092	0.005	0.005	0.000	0.000	0.000	0.000
69	B	261	GLU	-1	-0.862	-0.937	17.948	0.203	0.203	0.000	0.000	0.000	0.000
70	B	262	TYR	0	0.028	0.019	20.650	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	263	TRP	0	0.043	0.004	18.147	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	264	GLN	0	0.018	0.018	19.923	-0.024	-0.024	0.000	0.000	0.000	0.000
73	B	265	ASN	0	0.033	0.014	22.642	0.014	0.014	0.000	0.000	0.000	0.000
74	B	266	ASP	-1	-0.828	-0.922	24.470	0.002	0.002	0.000	0.000	0.000	0.000
75	B	267	LEU	0	0.020	0.022	27.201	0.000	0.000	0.000	0.000	0.000	0.000
76	B	268	GLY	0	0.013	0.014	30.210	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	269	ALA	0	-0.016	-0.020	25.784	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	270	LEU	0	0.008	0.008	25.277	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	271	GLU	-1	-0.752	-0.842	28.199	0.019	0.019	0.000	0.000	0.000	0.000
80	B	272	ASN	0	-0.024	-0.012	28.070	-0.007	-0.007	0.000	0.000	0.000	0.000
81	B	273	TYR	0	-0.004	-0.020	24.891	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	274	LEU	0	0.010	0.016	28.682	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	275	ASN	0	-0.046	-0.029	31.514	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	276	LYS	1	0.887	0.947	29.816	0.022	0.022	0.000	0.000	0.000	0.000
85	B	277	THR	0	-0.040	-0.029	28.303	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	278	ASN	0	-0.074	-0.041	31.451	0.000	0.000	0.000	0.000	0.000	0.000
87	B	279	PHE	0	0.034	0.009	33.865	0.002	0.002	0.000	0.000	0.000	0.000
88	B	280	ASN	0	-0.011	0.009	32.130	0.009	0.009	0.000	0.000	0.000	0.000
89	B	281	HIS	0	0.018	0.023	27.723	0.007	0.007	0.000	0.000	0.000	0.000
90	B	282	SER	0	-0.002	0.002	30.602	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	283	VAL	0	0.006	0.001	26.634	0.002	0.002	0.000	0.000	0.000	0.000
92	B	284	PHE	0	0.046	0.020	23.531	0.002	0.002	0.000	0.000	0.000	0.000
93	B	285	ASP	-1	-0.776	-0.892	26.462	0.081	0.081	0.000	0.000	0.000	0.000
94	B	286	VAL	0	-0.013	-0.007	22.311	0.007	0.007	0.000	0.000	0.000	0.000
95	B	287	PRO	0	0.022	0.010	25.184	0.008	0.008	0.000	0.000	0.000	0.000
96	B	288	LEU	0	-0.018	0.003	27.755	0.001	0.001	0.000	0.000	0.000	0.000
97	B	289	HIS	1	0.818	0.910	22.120	-0.225	-0.225	0.000	0.000	0.000	0.000
98	B	290	TYR	0	0.041	0.007	19.229	0.004	0.004	0.000	0.000	0.000	0.000
99	B	291	GLN	0	0.001	0.020	25.913	0.000	0.000	0.000	0.000	0.000	0.000
100	B	292	PHE	0	0.017	0.001	28.742	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	293	HIS	0	-0.030	-0.014	22.250	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	294	ALA	0	0.027	0.023	26.457	0.001	0.001	0.000	0.000	0.000	0.000
103	B	295	ALA	0	0.021	0.011	27.712	-0.005	-0.005	0.000	0.000	0.000	0.000
104	B	296	SER	0	-0.057	-0.038	27.452	0.006	0.006	0.000	0.000	0.000	0.000
105	B	297	THR	0	-0.057	-0.046	24.480	0.004	0.004	0.000	0.000	0.000	0.000
106	B	298	GLN	0	-0.014	-0.016	27.873	-0.011	-0.011	0.000	0.000	0.000	0.000
107	B	299	GLY	0	-0.033	0.005	31.011	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	300	GLY	0	0.009	0.002	33.557	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	301	GLY	0	-0.033	-0.013	34.578	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	302	TYR	0	-0.060	-0.052	30.616	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	303	ASP	-1	-0.774	-0.866	34.760	0.053	0.053	0.000	0.000	0.000	0.000
112	B	304	MET	0	0.024	-0.002	36.470	0.002	0.002	0.000	0.000	0.000	0.000
113	B	305	ARG	1	0.751	0.851	37.927	-0.046	-0.046	0.000	0.000	0.000	0.000
114	B	306	LYS	1	0.857	0.958	32.900	-0.073	-0.073	0.000	0.000	0.000	0.000
115	B	307	LEU	0	0.006	0.016	33.468	0.000	0.000	0.000	0.000	0.000	0.000
116	B	308	LEU	0	-0.027	0.002	35.980	0.001	0.001	0.000	0.000	0.000	0.000
117	B	309	ASN	0	-0.048	-0.025	36.781	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	310	SER	0	-0.039	-0.028	32.108	0.007	0.007	0.000	0.000	0.000	0.000
119	B	311	THR	0	0.039	0.033	31.503	0.000	0.000	0.000	0.000	0.000	0.000
120	B	312	VAL	0	0.010	0.006	29.192	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	313	VAL	0	-0.004	-0.022	32.386	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	314	SER	0	-0.082	-0.039	35.092	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	315	LYS	1	0.801	0.881	35.728	-0.026	-0.026	0.000	0.000	0.000	0.000
124	B	316	HIS	0	-0.032	-0.032	34.662	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	317	PRO	0	0.077	0.041	35.328	0.005	0.005	0.000	0.000	0.000	0.000
126	B	318	LEU	0	-0.018	-0.014	36.234	0.005	0.005	0.000	0.000	0.000	0.000
127	B	319	LYS	1	0.843	0.917	32.833	-0.042	-0.042	0.000	0.000	0.000	0.000
128	B	320	ALA	0	0.018	0.028	31.389	0.004	0.004	0.000	0.000	0.000	0.000
129	B	321	VAL	0	0.008	0.008	28.443	0.000	0.000	0.000	0.000	0.000	0.000
130	B	322	THR	0	0.035	0.014	28.661	0.012	0.012	0.000	0.000	0.000	0.000
131	B	323	PHE	0	-0.016	-0.012	23.108	0.002	0.002	0.000	0.000	0.000	0.000
132	B	324	VAL	0	0.029	0.023	27.428	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	325	ASP	-1	-0.697	-0.813	22.643	0.278	0.278	0.000	0.000	0.000	0.000
134	B	326	ASN	0	-0.047	-0.043	18.540	-0.013	-0.013	0.000	0.000	0.000	0.000
135	B	327	HIS	0	0.014	0.005	15.075	-0.034	-0.034	0.000	0.000	0.000	0.000
136	B	328	ASP	-1	-0.800	-0.886	14.698	0.623	0.623	0.000	0.000	0.000	0.000
137	B	329	THR	0	-0.067	-0.053	15.837	0.030	0.030	0.000	0.000	0.000	0.000
138	B	330	GLN	0	-0.004	0.002	16.597	-0.067	-0.067	0.000	0.000	0.000	0.000
139	B	331	PRO	0	0.002	-0.008	17.087	0.047	0.047	0.000	0.000	0.000	0.000
140	B	332	GLY	0	-0.023	-0.015	13.935	0.020	0.020	0.000	0.000	0.000	0.000
141	B	333	GLN	0	-0.024	0.002	11.580	0.300	0.300	0.000	0.000	0.000	0.000
142	B	334	SER	0	0.017	0.007	10.746	-0.104	-0.104	0.000	0.000	0.000	0.000
143	B	335	LEU	0	-0.009	-0.005	12.069	-0.141	-0.141	0.000	0.000	0.000	0.000
144	B	336	GLU	-1	-0.815	-0.861	15.171	0.448	0.448	0.000	0.000	0.000	0.000
145	B	337	SER	0	-0.037	-0.038	16.926	-0.062	-0.062	0.000	0.000	0.000	0.000
146	B	338	THR	0	-0.045	-0.029	20.382	-0.020	-0.020	0.000	0.000	0.000	0.000
147	B	339	VAL	0	-0.046	-0.011	22.632	-0.022	-0.022	0.000	0.000	0.000	0.000
148	B	340	GLN	0	0.043	0.010	25.505	0.000	0.000	0.000	0.000	0.000	0.000
149	B	341	THR	0	-0.004	-0.025	27.567	-0.009	-0.009	0.000	0.000	0.000	0.000
150	B	342	TRP	0	-0.019	0.001	29.756	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	343	PHE	0	0.070	0.043	30.809	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	344	LYS	1	0.751	0.872	25.127	-0.248	-0.248	0.000	0.000	0.000	0.000
153	B	345	PRO	0	0.004	-0.013	31.069	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	346	LEU	0	0.015	0.023	34.556	-0.006	-0.006	0.000	0.000	0.000	0.000
155	B	347	ALA	0	0.004	0.010	31.186	-0.007	-0.007	0.000	0.000	0.000	0.000
156	B	348	TYR	0	-0.020	-0.063	27.653	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	349	ALA	0	0.021	0.007	33.824	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	350	PHE	0	-0.005	0.012	35.246	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	351	ILE	0	-0.037	-0.020	31.103	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	352	LEU	0	-0.032	-0.005	34.560	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	353	THR	0	-0.018	-0.021	37.301	-0.007	-0.007	0.000	0.000	0.000	0.000
162	B	354	ARG	1	0.824	0.922	38.340	-0.072	-0.072	0.000	0.000	0.000	0.000
163	B	355	GLU	-1	-0.849	-0.939	40.263	0.050	0.050	0.000	0.000	0.000	0.000
164	B	356	SER	0	-0.057	-0.017	38.699	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	357	GLY	0	0.025	0.009	35.546	0.004	0.004	0.000	0.000	0.000	0.000
166	B	358	TYR	0	-0.055	-0.020	32.919	0.001	0.001	0.000	0.000	0.000	0.000
167	B	359	PRO	0	-0.016	-0.004	32.157	0.007	0.007	0.000	0.000	0.000	0.000
168	B	360	GLN	0	-0.002	-0.005	24.809	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	361	VAL	0	-0.016	-0.023	29.257	0.004	0.004	0.000	0.000	0.000	0.000
170	B	362	PHE	0	0.019	0.030	19.942	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	363	TYR	0	0.047	0.008	23.165	-0.005	-0.005	0.000	0.000	0.000	0.000
172	B	364	GLY	0	0.030	0.010	22.594	-0.008	-0.008	0.000	0.000	0.000	0.000
173	B	365	ASP	-1	-0.698	-0.811	23.562	0.239	0.239	0.000	0.000	0.000	0.000
174	B	366	MET	0	-0.042	-0.013	26.641	-0.017	-0.017	0.000	0.000	0.000	0.000
175	B	367	TYR	0	-0.050	-0.055	26.568	-0.019	-0.019	0.000	0.000	0.000	0.000
176	B	368	GLY	0	0.009	0.024	25.310	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	369	THR	0	-0.070	-0.065	19.561	-0.007	-0.007	0.000	0.000	0.000	0.000
178	B	370	LYS	1	0.884	0.932	19.608	-0.297	-0.297	0.000	0.000	0.000	0.000
179	B	371	GLY	0	0.034	0.036	16.642	0.023	0.023	0.000	0.000	0.000	0.000
180	B	372	ASP	-1	-0.920	-0.963	14.996	0.620	0.620	0.000	0.000	0.000	0.000
181	B	373	SER	0	-0.026	-0.008	16.668	-0.024	-0.024	0.000	0.000	0.000	0.000
182	B	374	GLN	0	-0.012	-0.026	18.306	-0.039	-0.039	0.000	0.000	0.000	0.000
183	B	375	ARG	1	0.792	0.852	15.851	-0.540	-0.540	0.000	0.000	0.000	0.000
184	B	376	GLU	-1	-0.799	-0.832	18.715	0.498	0.498	0.000	0.000	0.000	0.000
185	B	377	ILE	0	-0.003	0.005	21.831	-0.037	-0.037	0.000	0.000	0.000	0.000
186	B	378	PRO	0	0.007	0.010	24.331	0.001	0.001	0.000	0.000	0.000	0.000
187	B	379	ALA	0	0.019	0.001	27.428	0.000	0.000	0.000	0.000	0.000	0.000
188	B	380	LEU	0	-0.003	-0.016	28.572	-0.015	-0.015	0.000	0.000	0.000	0.000
189	B	381	LYS	1	0.853	0.922	31.496	-0.136	-0.136	0.000	0.000	0.000	0.000
190	B	382	HIS	0	0.013	0.008	33.279	-0.015	-0.015	0.000	0.000	0.000	0.000
191	B	383	LYS	1	0.904	0.950	34.953	-0.136	-0.136	0.000	0.000	0.000	0.000
192	B	384	ILE	0	0.018	0.015	30.764	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	385	GLU	-1	-0.814	-0.904	35.269	0.110	0.110	0.000	0.000	0.000	0.000
194	B	386	PRO	0	0.007	0.006	37.811	-0.005	-0.005	0.000	0.000	0.000	0.000
195	B	387	ILE	0	0.027	0.026	36.082	-0.006	-0.006	0.000	0.000	0.000	0.000
196	B	388	LEU	0	0.000	-0.001	34.348	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	389	LYS	1	0.906	0.966	38.522	-0.075	-0.075	0.000	0.000	0.000	0.000
198	B	390	ALA	0	0.029	0.010	41.709	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	391	ARG	1	0.880	0.921	37.998	-0.084	-0.084	0.000	0.000	0.000	0.000
200	B	392	LYS	1	0.940	0.974	41.541	-0.077	-0.077	0.000	0.000	0.000	0.000
201	B	393	GLN	0	-0.027	-0.020	42.996	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	394	TYR	0	-0.002	-0.005	45.635	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	395	ALA	0	0.006	0.018	43.282	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	396	TYR	0	-0.019	-0.016	45.106	0.000	0.000	0.000	0.000	0.000	0.000
205	B	397	GLY	0	0.065	0.048	47.927	0.000	0.000	0.000	0.000	0.000	0.000
206	B	398	ALA	0	0.003	0.002	48.437	0.002	0.002	0.000	0.000	0.000	0.000
207	B	399	GLN	0	0.000	-0.010	42.264	0.003	0.003	0.000	0.000	0.000	0.000
208	B	400	HIS	1	0.712	0.857	47.661	-0.043	-0.043	0.000	0.000	0.000	0.000
209	B	401	ASP	-1	-0.722	-0.836	43.376	0.059	0.059	0.000	0.000	0.000	0.000
210	B	402	TYR	0	-0.007	0.001	46.046	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	403	PHE	0	0.046	0.008	39.482	0.003	0.003	0.000	0.000	0.000	0.000
212	B	404	ASP	-1	-0.811	-0.895	44.488	0.046	0.046	0.000	0.000	0.000	0.000
213	B	405	HIS	0	0.008	0.007	44.624	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	406	HIS	0	-0.048	-0.028	38.160	0.000	0.000	0.000	0.000	0.000	0.000
215	B	407	ASP	-1	-0.855	-0.910	40.039	0.067	0.067	0.000	0.000	0.000	0.000
216	B	408	ILE	0	0.019	0.007	40.750	0.005	0.005	0.000	0.000	0.000	0.000
217	B	409	VAL	0	-0.014	0.002	40.225	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	410	GLY	0	0.060	0.009	43.305	0.004	0.004	0.000	0.000	0.000	0.000
219	B	411	TRP	0	-0.053	-0.032	39.321	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	412	THR	0	-0.048	-0.034	46.025	0.002	0.002	0.000	0.000	0.000	0.000
221	B	413	ARG	1	0.803	0.901	43.889	-0.057	-0.057	0.000	0.000	0.000	0.000
222	B	414	GLU	-1	-0.772	-0.888	48.682	0.037	0.037	0.000	0.000	0.000	0.000
223	B	415	GLY	0	0.042	0.039	50.929	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	416	ASP	-1	-0.861	-0.933	51.296	0.037	0.037	0.000	0.000	0.000	0.000
225	B	417	SER	0	-0.039	-0.014	53.214	0.000	0.000	0.000	0.000	0.000	0.000
226	B	418	SER	0	-0.078	-0.057	51.908	0.000	0.000	0.000	0.000	0.000	0.000
227	B	419	VAL	0	-0.054	-0.017	48.889	0.001	0.001	0.000	0.000	0.000	0.000
228	B	420	ALA	0	0.048	0.027	52.188	0.000	0.000	0.000	0.000	0.000	0.000
229	B	421	ASN	0	-0.044	-0.024	52.967	0.001	0.001	0.000	0.000	0.000	0.000
230	B	422	SER	0	-0.008	-0.004	49.751	0.002	0.002	0.000	0.000	0.000	0.000
231	B	423	GLY	0	0.033	0.017	49.696	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	424	LEU	0	-0.093	-0.046	44.357	0.003	0.003	0.000	0.000	0.000	0.000
233	B	425	ALA	0	0.017	0.002	48.196	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	426	ALA	0	-0.025	-0.002	42.824	0.002	0.002	0.000	0.000	0.000	0.000
235	B	427	LEU	0	-0.003	-0.009	44.310	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	428	ILE	0	0.000	-0.007	37.640	0.005	0.005	0.000	0.000	0.000	0.000
237	B	429	THR	0	-0.046	-0.043	39.877	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	430	ASP	-1	-0.780	-0.897	34.741	0.102	0.102	0.000	0.000	0.000	0.000
239	B	431	GLY	0	0.060	0.015	36.584	0.005	0.005	0.000	0.000	0.000	0.000
240	B	432	PRO	0	-0.016	0.004	39.210	0.002	0.002	0.000	0.000	0.000	0.000
241	B	433	GLY	0	0.036	0.037	43.045	0.001	0.001	0.000	0.000	0.000	0.000
242	B	434	GLY	0	-0.031	-0.020	45.051	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	435	ALA	0	-0.029	-0.011	48.372	0.002	0.002	0.000	0.000	0.000	0.000
244	B	436	LYS	1	0.808	0.886	46.423	-0.053	-0.053	0.000	0.000	0.000	0.000
245	B	437	ARG	1	0.856	0.930	51.207	-0.037	-0.037	0.000	0.000	0.000	0.000
246	B	438	MET	0	-0.064	-0.021	47.869	0.000	0.000	0.000	0.000	0.000	0.000
247	B	439	TYR	0	0.005	0.017	53.044	0.000	0.000	0.000	0.000	0.000	0.000
248	B	440	VAL	0	0.032	0.008	51.784	0.002	0.002	0.000	0.000	0.000	0.000
249	B	441	GLY	0	0.090	0.067	53.940	0.001	0.001	0.000	0.000	0.000	0.000
250	B	442	ARG	1	0.912	0.950	56.575	-0.029	-0.029	0.000	0.000	0.000	0.000
251	B	443	GLN	0	-0.115	-0.071	55.151	-0.002	-0.002	0.000	0.000	0.000	0.000
252	B	444	ASN	0	0.026	0.013	54.964	0.000	0.000	0.000	0.000	0.000	0.000
253	B	445	ALA	0	-0.038	-0.019	58.873	0.001	0.001	0.000	0.000	0.000	0.000
254	B	446	GLY	0	-0.048	-0.018	61.404	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	447	GLU	-1	-0.834	-0.893	56.685	0.042	0.042	0.000	0.000	0.000	0.000
256	B	448	THR	0	-0.050	-0.037	57.200	0.000	0.000	0.000	0.000	0.000	0.000
257	B	449	TRP	0	-0.035	-0.028	51.297	0.002	0.002	0.000	0.000	0.000	0.000
258	B	450	HIS	0	0.025	-0.012	51.045	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	451	ASP	-1	-0.739	-0.815	45.238	0.079	0.079	0.000	0.000	0.000	0.000
260	B	452	ILE	0	-0.012	-0.006	43.361	0.001	0.001	0.000	0.000	0.000	0.000
261	B	453	THR	0	-0.113	-0.094	41.056	0.004	0.004	0.000	0.000	0.000	0.000
262	B	454	GLY	0	-0.003	0.002	42.848	0.004	0.004	0.000	0.000	0.000	0.000
263	B	455	ASN	0	-0.062	-0.022	40.734	0.002	0.002	0.000	0.000	0.000	0.000
264	B	456	ARG	1	0.771	0.875	44.799	-0.064	-0.064	0.000	0.000	0.000	0.000
265	B	457	SER	0	-0.022	-0.027	48.556	0.000	0.000	0.000	0.000	0.000	0.000
266	B	458	GLU	-1	-0.808	-0.882	51.570	0.058	0.058	0.000	0.000	0.000	0.000
267	B	459	PRO	0	-0.027	0.003	53.299	0.001	0.001	0.000	0.000	0.000	0.000
268	B	460	VAL	0	-0.002	-0.010	52.799	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	461	VAL	0	-0.028	-0.012	55.757	0.000	0.000	0.000	0.000	0.000	0.000
270	B	462	ILE	0	-0.024	0.012	54.918	0.000	0.000	0.000	0.000	0.000	0.000
271	B	463	ASN	0	-0.011	-0.033	58.887	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	464	SER	0	0.048	0.000	61.977	0.000	0.000	0.000	0.000	0.000	0.000
273	B	465	GLU	-1	-0.929	-0.947	61.944	0.029	0.029	0.000	0.000	0.000	0.000
274	B	466	GLY	0	0.025	0.017	59.201	0.000	0.000	0.000	0.000	0.000	0.000
275	B	467	TRP	0	-0.005	-0.009	55.171	0.002	0.002	0.000	0.000	0.000	0.000
276	B	468	GLY	0	0.043	0.027	55.532	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	469	GLU	-1	-0.868	-0.924	54.917	0.041	0.041	0.000	0.000	0.000	0.000
278	B	470	PHE	0	0.032	0.021	49.859	0.001	0.001	0.000	0.000	0.000	0.000
279	B	471	HIS	0	0.074	0.025	49.789	0.001	0.001	0.000	0.000	0.000	0.000
280	B	472	VAL	0	0.016	0.028	43.262	0.002	0.002	0.000	0.000	0.000	0.000
281	B	473	ASN	0	0.022	0.013	43.384	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	474	GLY	0	0.052	0.003	42.034	0.000	0.000	0.000	0.000	0.000	0.000
283	B	475	GLY	0	-0.009	0.001	37.766	0.003	0.003	0.000	0.000	0.000	0.000
284	B	476	SER	0	-0.035	-0.015	37.649	0.005	0.005	0.000	0.000	0.000	0.000
285	B	477	VAL	0	0.009	-0.019	38.408	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	478	SER	0	-0.042	-0.022	41.032	0.000	0.000	0.000	0.000	0.000	0.000
287	B	479	ILE	0	-0.051	-0.036	40.339	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	480	TYR	0	-0.032	-0.026	45.002	0.000	0.000	0.000	0.000	0.000	0.000
289	B	481	VAL	0	0.021	0.009	46.889	0.000	0.000	0.000	0.000	0.000	0.000
290	B	482	GLN	0	-0.009	0.007	49.962	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)