FMO DATABASE

FMODB ID: YY3R2

Calculation Name: 1ES6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ES6

Chain ID: A

ChEMBL ID:

UniProt ID: Q77DJ6

Base Structure: X-ray

Registration Date: 2023-06-20

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	271
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3474999.043003
FMO2-HF: Nuclear repulsion	3373369.151814
FMO2-HF: Total energy	-101629.89119
FMO2-MP2: Total energy	-101927.960788

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:44:GLY)

Summations of interaction energy for fragment #1(A:44: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.
-6.479	-4.516	7.269	-3.281	-5.95	0

Interaction energy analysis for fragmet #1(A:44:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.023

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	46	THR	0	-0.028	-0.010	3.852	0.492	1.631	-0.013	-0.573	-0.553	0.000
4	A	47	PRO	0	-0.071	-0.030	7.092	0.221	0.221	0.000	0.000	0.000	0.000
5	A	48	SER	0	0.005	-0.005	9.007	-0.055	-0.055	0.000	0.000	0.000	0.000
6	A	49	ASN	0	0.008	0.010	12.423	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	50	PRO	0	0.000	0.002	15.699	0.039	0.039	0.000	0.000	0.000	0.000
8	A	51	LEU	0	-0.003	0.006	17.337	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	52	ARG	1	0.870	0.917	20.069	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	53	PRO	0	-0.008	0.007	22.010	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	54	ILE	0	0.024	0.018	23.987	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	55	ALA	0	0.016	-0.006	26.918	0.013	0.013	0.000	0.000	0.000	0.000
13	A	56	ASP	-1	-0.797	-0.886	28.652	0.094	0.094	0.000	0.000	0.000	0.000
14	A	57	ASP	-1	-0.901	-0.951	30.274	0.063	0.063	0.000	0.000	0.000	0.000
15	A	58	THR	0	-0.113	-0.072	32.441	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	59	ILE	0	-0.070	-0.029	29.521	0.002	0.002	0.000	0.000	0.000	0.000
17	A	60	ASP	-1	-0.786	-0.865	34.183	0.061	0.061	0.000	0.000	0.000	0.000
18	A	61	HIS	0	-0.065	-0.053	36.082	0.001	0.001	0.000	0.000	0.000	0.000
19	A	62	ALA	0	0.011	0.002	37.543	0.001	0.001	0.000	0.000	0.000	0.000
20	A	63	SER	0	-0.061	-0.059	38.335	0.000	0.000	0.000	0.000	0.000	0.000
21	A	64	HIS	0	-0.031	-0.040	32.798	0.005	0.005	0.000	0.000	0.000	0.000
22	A	65	THR	0	0.004	0.006	36.861	0.002	0.002	0.000	0.000	0.000	0.000
23	A	66	PRO	0	-0.031	-0.006	38.889	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	67	GLY	0	0.032	0.019	38.998	0.004	0.004	0.000	0.000	0.000	0.000
25	A	68	SER	0	-0.026	-0.015	38.780	0.003	0.003	0.000	0.000	0.000	0.000
26	A	69	VAL	0	-0.038	-0.006	36.086	0.004	0.004	0.000	0.000	0.000	0.000
27	A	70	SER	0	0.050	0.029	33.304	0.004	0.004	0.000	0.000	0.000	0.000
28	A	71	SER	0	-0.036	-0.035	31.444	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	72	ALA	0	0.019	0.018	27.747	0.009	0.009	0.000	0.000	0.000	0.000
30	A	73	PHE	0	0.017	-0.004	24.906	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	74	ILE	0	0.002	-0.005	22.018	0.027	0.027	0.000	0.000	0.000	0.000
32	A	75	LEU	0	-0.005	0.009	18.998	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	76	GLU	-1	-0.852	-0.941	20.311	0.173	0.173	0.000	0.000	0.000	0.000
34	A	77	ALA	0	0.010	-0.006	16.547	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	78	MET	0	-0.010	0.022	18.201	0.013	0.013	0.000	0.000	0.000	0.000
36	A	79	VAL	0	-0.007	-0.008	14.812	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	80	ASN	0	-0.053	-0.024	17.646	0.013	0.013	0.000	0.000	0.000	0.000
38	A	81	VAL	0	0.025	0.018	12.971	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	82	ILE	0	0.023	0.007	13.632	0.001	0.001	0.000	0.000	0.000	0.000
40	A	83	SER	0	-0.002	-0.017	11.232	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	84	GLY	0	0.039	0.026	13.227	0.046	0.046	0.000	0.000	0.000	0.000
42	A	85	PRO	0	0.003	-0.002	15.215	0.031	0.031	0.000	0.000	0.000	0.000
43	A	86	LYS	1	0.935	0.982	17.084	0.181	0.181	0.000	0.000	0.000	0.000
44	A	87	VAL	0	0.031	0.009	16.899	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	88	LEU	0	-0.083	-0.043	13.186	0.004	0.004	0.000	0.000	0.000	0.000
46	A	89	MET	0	-0.003	-0.002	16.786	0.042	0.042	0.000	0.000	0.000	0.000
47	A	90	LYS	1	0.878	0.922	18.950	0.006	0.006	0.000	0.000	0.000	0.000
48	A	91	GLN	0	0.021	0.005	21.566	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	92	ILE	0	0.026	0.016	18.358	0.009	0.009	0.000	0.000	0.000	0.000
50	A	93	PRO	0	0.019	0.015	19.232	0.007	0.007	0.000	0.000	0.000	0.000
51	A	94	ILE	0	-0.025	-0.016	13.586	0.026	0.026	0.000	0.000	0.000	0.000
52	A	95	TRP	0	-0.004	0.008	17.673	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	96	LEU	0	-0.024	-0.019	14.478	0.065	0.065	0.000	0.000	0.000	0.000
54	A	97	PRO	0	0.036	0.025	18.257	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	98	LEU	0	0.015	0.013	19.014	0.032	0.032	0.000	0.000	0.000	0.000
56	A	99	GLY	0	0.014	0.009	20.904	0.020	0.020	0.000	0.000	0.000	0.000
57	A	100	VAL	0	0.000	-0.007	23.892	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	101	ALA	0	-0.014	-0.004	27.305	0.008	0.008	0.000	0.000	0.000	0.000
59	A	102	ASP	-1	-0.766	-0.859	29.579	0.115	0.115	0.000	0.000	0.000	0.000
60	A	103	GLN	0	-0.016	-0.024	32.446	0.000	0.000	0.000	0.000	0.000	0.000
61	A	104	LYS	1	0.772	0.884	34.796	-0.115	-0.115	0.000	0.000	0.000	0.000
62	A	105	THR	0	-0.018	0.001	31.023	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	106	TYR	0	-0.041	-0.050	29.014	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	107	SER	0	0.037	0.023	32.686	0.003	0.003	0.000	0.000	0.000	0.000
65	A	108	PHE	0	0.082	0.030	31.722	0.007	0.007	0.000	0.000	0.000	0.000
66	A	109	ASP	-1	-0.788	-0.878	31.846	0.080	0.080	0.000	0.000	0.000	0.000
67	A	110	SER	0	-0.030	-0.014	31.959	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	111	THR	0	-0.007	0.005	27.044	0.007	0.007	0.000	0.000	0.000	0.000
69	A	112	THR	0	0.012	-0.002	27.428	0.010	0.010	0.000	0.000	0.000	0.000
70	A	113	ALA	0	-0.014	-0.004	28.204	0.000	0.000	0.000	0.000	0.000	0.000
71	A	114	ALA	0	-0.009	-0.003	25.748	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	115	ILE	0	0.018	0.013	23.095	0.009	0.009	0.000	0.000	0.000	0.000
73	A	116	MET	0	0.026	0.017	23.853	0.004	0.004	0.000	0.000	0.000	0.000
74	A	117	LEU	0	-0.029	-0.003	26.340	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	118	ALA	0	-0.021	0.002	21.279	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	119	SER	0	-0.013	-0.005	19.701	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	120	TYR	0	-0.023	-0.023	16.614	0.027	0.027	0.000	0.000	0.000	0.000
78	A	121	THR	0	-0.013	0.002	12.196	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	122	ILE	0	0.020	0.005	11.146	0.088	0.088	0.000	0.000	0.000	0.000
80	A	123	THR	0	0.031	0.011	4.827	-0.220	-0.220	0.000	0.000	0.000	0.000
81	A	124	HIS	1	0.829	0.937	5.889	-0.095	-0.095	0.000	0.000	0.000	0.000
82	A	125	PHE	0	-0.006	-0.012	2.416	-3.226	-2.085	5.212	-2.983	-3.370	0.001
83	A	126	GLY	0	0.037	0.018	2.455	0.414	-0.745	2.020	0.426	-1.287	0.000
84	A	127	LYS	1	0.895	0.948	3.588	-4.422	-4.034	0.020	-0.011	-0.396	0.000
85	A	128	ALA	0	0.025	0.012	4.811	-0.167	-0.161	-0.001	-0.003	-0.002	0.000
86	A	129	THR	0	-0.011	-0.019	8.040	-0.102	-0.102	0.000	0.000	0.000	0.000
87	A	130	ASN	0	-0.001	0.005	8.549	0.177	0.177	0.000	0.000	0.000	0.000
88	A	131	PRO	0	0.003	0.021	6.564	0.386	0.386	0.000	0.000	0.000	0.000
89	A	132	LEU	0	-0.023	-0.009	6.234	-0.592	-0.592	0.000	0.000	0.000	0.000
90	A	133	VAL	0	0.004	-0.001	7.325	0.433	0.433	0.000	0.000	0.000	0.000
91	A	134	ARG	1	0.885	0.939	7.008	-0.998	-0.998	0.000	0.000	0.000	0.000
92	A	135	VAL	0	0.032	0.031	9.537	-0.117	-0.117	0.000	0.000	0.000	0.000
93	A	136	ASN	0	0.002	-0.014	10.103	0.134	0.134	0.000	0.000	0.000	0.000
94	A	137	ARG	1	0.849	0.916	13.189	-0.203	-0.203	0.000	0.000	0.000	0.000
95	A	138	LEU	0	-0.045	-0.023	14.482	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	139	GLY	0	0.036	0.007	17.798	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	140	PRO	0	0.004	-0.001	19.986	0.017	0.017	0.000	0.000	0.000	0.000
98	A	141	GLY	0	0.029	0.036	21.485	0.007	0.007	0.000	0.000	0.000	0.000
99	A	142	ILE	0	-0.048	-0.026	22.000	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	143	PRO	0	0.035	0.014	24.767	0.016	0.016	0.000	0.000	0.000	0.000
101	A	144	ASP	-1	-0.848	-0.928	26.017	0.133	0.133	0.000	0.000	0.000	0.000
102	A	145	HIS	0	-0.013	0.006	24.588	0.010	0.010	0.000	0.000	0.000	0.000
103	A	146	PRO	0	0.041	0.022	24.861	0.019	0.019	0.000	0.000	0.000	0.000
104	A	147	LEU	0	-0.009	0.005	22.601	0.021	0.021	0.000	0.000	0.000	0.000
105	A	148	ARG	1	0.913	0.873	17.432	-0.386	-0.386	0.000	0.000	0.000	0.000
106	A	149	LEU	0	-0.020	0.004	15.638	0.006	0.006	0.000	0.000	0.000	0.000
107	A	150	LEU	0	-0.023	-0.020	18.294	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	151	ARG	1	0.775	0.901	21.059	-0.245	-0.245	0.000	0.000	0.000	0.000
109	A	152	ILE	0	-0.007	-0.003	16.084	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	153	GLY	0	0.041	0.033	16.037	0.024	0.024	0.000	0.000	0.000	0.000
111	A	154	ASN	0	-0.109	-0.077	11.800	0.120	0.120	0.000	0.000	0.000	0.000
112	A	155	GLN	0	0.027	0.005	13.057	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	156	ALA	0	-0.015	-0.008	10.036	0.071	0.071	0.000	0.000	0.000	0.000
114	A	157	PHE	0	0.052	0.034	11.642	-0.101	-0.101	0.000	0.000	0.000	0.000
115	A	158	LEU	0	0.039	0.018	11.262	0.272	0.272	0.000	0.000	0.000	0.000
116	A	159	GLN	0	0.030	-0.002	9.202	0.095	0.095	0.000	0.000	0.000	0.000
117	A	160	GLU	-1	-0.805	-0.892	11.834	0.377	0.377	0.000	0.000	0.000	0.000
118	A	161	PHE	0	0.026	0.007	14.954	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	162	VAL	0	-0.030	-0.016	13.673	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	163	LEU	0	-0.007	-0.003	12.441	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	164	PRO	0	-0.007	0.002	16.263	0.011	0.011	0.000	0.000	0.000	0.000
122	A	165	PRO	0	0.015	0.018	17.115	0.017	0.017	0.000	0.000	0.000	0.000
123	A	166	VAL	0	-0.016	-0.009	17.206	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	167	GLN	0	-0.025	-0.019	16.348	0.019	0.019	0.000	0.000	0.000	0.000
125	A	168	LEU	0	0.025	0.011	12.449	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	169	PRO	0	-0.002	0.009	11.032	0.018	0.018	0.000	0.000	0.000	0.000
127	A	170	GLN	0	0.026	0.016	5.900	-0.156	-0.156	0.000	0.000	0.000	0.000
128	A	171	TYR	0	-0.018	-0.001	2.901	0.083	0.531	0.031	-0.137	-0.342	-0.001
129	A	172	PHE	0	-0.042	-0.021	7.208	0.324	0.324	0.000	0.000	0.000	0.000
130	A	173	THR	0	0.006	0.012	8.031	0.003	0.003	0.000	0.000	0.000	0.000
131	A	174	PHE	0	0.002	-0.022	9.510	0.119	0.119	0.000	0.000	0.000	0.000
132	A	175	ASP	-1	-0.792	-0.882	12.905	-0.087	-0.087	0.000	0.000	0.000	0.000
133	A	176	LEU	0	-0.009	-0.005	15.539	0.039	0.039	0.000	0.000	0.000	0.000
134	A	177	THR	0	-0.021	-0.009	17.323	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	178	ALA	0	0.014	-0.002	20.743	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	179	LEU	0	-0.017	-0.005	18.574	0.019	0.019	0.000	0.000	0.000	0.000
137	A	180	LYS	1	0.821	0.931	21.702	-0.128	-0.128	0.000	0.000	0.000	0.000
138	A	181	LEU	0	0.003	0.006	23.419	0.022	0.022	0.000	0.000	0.000	0.000
139	A	182	ILE	0	-0.018	-0.005	25.127	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	183	THR	0	-0.002	-0.013	26.602	0.017	0.017	0.000	0.000	0.000	0.000
141	A	184	GLN	0	0.039	0.028	29.253	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	185	PRO	0	0.035	0.029	31.818	0.007	0.007	0.000	0.000	0.000	0.000
143	A	186	LEU	0	-0.025	-0.003	30.838	0.004	0.004	0.000	0.000	0.000	0.000
144	A	187	PRO	0	0.035	0.013	35.231	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	188	ALA	0	0.023	0.016	38.190	0.003	0.003	0.000	0.000	0.000	0.000
146	A	189	ALA	0	-0.005	0.017	40.362	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	190	THR	0	-0.020	-0.031	33.970	0.006	0.006	0.000	0.000	0.000	0.000
148	A	191	TRP	0	-0.012	-0.001	35.884	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	192	THR	0	-0.005	-0.048	32.082	0.007	0.007	0.000	0.000	0.000	0.000
150	A	193	ASP	-1	-0.750	-0.846	31.970	0.133	0.133	0.000	0.000	0.000	0.000
151	A	194	ASP	-1	-0.817	-0.883	34.714	0.093	0.093	0.000	0.000	0.000	0.000
152	A	195	THR	0	-0.026	-0.020	35.461	0.001	0.001	0.000	0.000	0.000	0.000
153	A	196	PRO	0	-0.002	0.018	34.805	0.003	0.003	0.000	0.000	0.000	0.000
154	A	197	THR	0	0.038	0.004	29.445	0.002	0.002	0.000	0.000	0.000	0.000
155	A	198	GLY	0	-0.013	-0.013	31.064	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	199	SER	0	-0.063	-0.045	27.224	0.009	0.009	0.000	0.000	0.000	0.000
157	A	200	ASN	0	-0.099	-0.066	28.748	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	201	GLY	0	0.045	0.025	29.486	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	202	ALA	0	-0.006	-0.014	29.839	0.008	0.008	0.000	0.000	0.000	0.000
160	A	203	LEU	0	0.014	0.006	30.692	0.007	0.007	0.000	0.000	0.000	0.000
161	A	204	ARG	1	0.812	0.871	30.117	-0.156	-0.156	0.000	0.000	0.000	0.000
162	A	205	PRO	0	-0.002	0.018	30.732	0.009	0.009	0.000	0.000	0.000	0.000
163	A	206	GLY	0	0.035	0.012	29.556	0.002	0.002	0.000	0.000	0.000	0.000
164	A	207	ILE	0	-0.001	0.010	29.860	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	208	SER	0	-0.032	-0.014	25.595	0.020	0.020	0.000	0.000	0.000	0.000
166	A	209	PHE	0	0.029	0.012	25.459	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	210	HIS	0	0.099	0.040	22.322	0.007	0.007	0.000	0.000	0.000	0.000
168	A	211	PRO	0	0.006	0.002	22.863	0.022	0.022	0.000	0.000	0.000	0.000
169	A	212	LYS	1	0.791	0.881	17.196	-0.402	-0.402	0.000	0.000	0.000	0.000
170	A	213	LEU	0	-0.057	-0.002	18.639	0.067	0.067	0.000	0.000	0.000	0.000
171	A	214	ARG	1	0.812	0.889	17.004	-0.494	-0.494	0.000	0.000	0.000	0.000
172	A	215	PRO	0	0.002	-0.002	21.772	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	216	ILE	0	0.016	0.017	25.340	0.011	0.011	0.000	0.000	0.000	0.000
174	A	217	LEU	0	-0.005	-0.010	26.895	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	218	LEU	0	0.010	0.003	29.530	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	219	PRO	0	0.000	0.008	33.257	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	220	ASN	0	-0.020	-0.028	34.902	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	221	LYS	1	0.854	0.938	36.286	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	222	SER	0	-0.008	-0.036	38.885	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	223	GLY	0	0.037	0.020	41.536	0.000	0.000	0.000	0.000	0.000	0.000
181	A	224	LYS	1	0.855	0.912	45.184	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	225	LYS	1	0.865	0.937	44.048	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	226	GLY	0	0.085	0.042	40.258	0.001	0.001	0.000	0.000	0.000	0.000
184	A	227	ASN	0	-0.013	-0.008	38.098	0.003	0.003	0.000	0.000	0.000	0.000
185	A	228	SER	0	0.112	0.058	34.788	0.001	0.001	0.000	0.000	0.000	0.000
186	A	229	ALA	0	-0.012	0.013	36.742	0.001	0.001	0.000	0.000	0.000	0.000
187	A	230	ASP	-1	-0.788	-0.851	40.062	0.075	0.075	0.000	0.000	0.000	0.000
188	A	231	LEU	0	-0.023	0.006	34.669	0.000	0.000	0.000	0.000	0.000	0.000
189	A	232	THR	0	0.002	-0.020	35.188	0.002	0.002	0.000	0.000	0.000	0.000
190	A	233	SER	0	-0.008	-0.013	38.077	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	234	PRO	0	0.037	0.010	41.766	0.002	0.002	0.000	0.000	0.000	0.000
192	A	235	GLU	-1	-0.795	-0.892	43.463	0.070	0.070	0.000	0.000	0.000	0.000
193	A	236	LYS	1	0.764	0.888	39.992	-0.090	-0.090	0.000	0.000	0.000	0.000
194	A	237	ILE	0	0.000	0.000	38.010	0.004	0.004	0.000	0.000	0.000	0.000
195	A	238	GLN	0	-0.015	-0.004	40.086	0.003	0.003	0.000	0.000	0.000	0.000
196	A	239	ALA	0	0.017	0.014	42.767	0.001	0.001	0.000	0.000	0.000	0.000
197	A	240	ILE	0	-0.003	0.007	36.153	0.001	0.001	0.000	0.000	0.000	0.000
198	A	241	MET	0	0.010	-0.007	37.702	0.004	0.004	0.000	0.000	0.000	0.000
199	A	242	THR	0	-0.064	-0.040	40.176	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	243	SER	0	-0.005	-0.020	41.557	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	244	LEU	0	-0.027	-0.004	34.867	0.002	0.002	0.000	0.000	0.000	0.000
202	A	245	GLN	0	-0.040	-0.024	38.513	0.003	0.003	0.000	0.000	0.000	0.000
203	A	246	ASP	-1	-0.909	-0.960	41.061	0.080	0.080	0.000	0.000	0.000	0.000
204	A	247	PHE	0	-0.072	-0.034	35.088	0.002	0.002	0.000	0.000	0.000	0.000
205	A	248	LYS	1	0.830	0.908	37.951	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	249	ILE	0	-0.020	-0.009	31.054	0.002	0.002	0.000	0.000	0.000	0.000
207	A	250	VAL	0	-0.026	-0.007	34.464	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	251	PRO	0	0.009	-0.028	33.152	0.009	0.009	0.000	0.000	0.000	0.000
209	A	252	ILE	0	-0.046	-0.014	32.518	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	253	ASP	-1	-0.754	-0.860	31.448	0.115	0.115	0.000	0.000	0.000	0.000
211	A	254	PRO	0	0.017	0.002	30.771	0.011	0.011	0.000	0.000	0.000	0.000
212	A	255	THR	0	-0.102	-0.067	30.425	0.005	0.005	0.000	0.000	0.000	0.000
213	A	256	LYS	1	0.830	0.900	27.525	-0.117	-0.117	0.000	0.000	0.000	0.000
214	A	257	ASN	0	-0.043	-0.024	24.309	0.000	0.000	0.000	0.000	0.000	0.000
215	A	258	ILE	0	-0.008	0.002	26.662	0.017	0.017	0.000	0.000	0.000	0.000
216	A	259	MET	0	0.035	0.028	28.984	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	260	GLY	0	0.035	-0.002	30.800	0.003	0.003	0.000	0.000	0.000	0.000
218	A	261	ILE	0	0.005	0.010	29.966	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	262	GLU	-1	-0.793	-0.886	34.101	0.094	0.094	0.000	0.000	0.000	0.000
220	A	263	VAL	0	-0.001	-0.002	36.698	0.002	0.002	0.000	0.000	0.000	0.000
221	A	264	PRO	0	0.059	0.041	39.447	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	265	GLU	-1	-0.871	-0.960	42.949	0.073	0.073	0.000	0.000	0.000	0.000
223	A	266	THR	0	-0.032	-0.018	44.920	0.001	0.001	0.000	0.000	0.000	0.000
224	A	267	LEU	0	0.013	0.016	38.499	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	268	VAL	0	0.020	0.013	40.154	0.001	0.001	0.000	0.000	0.000	0.000
226	A	269	LEU	0	-0.001	0.003	41.999	0.000	0.000	0.000	0.000	0.000	0.000
227	A	270	LYS	1	0.856	0.936	43.013	-0.071	-0.071	0.000	0.000	0.000	0.000
228	A	271	LEU	0	-0.007	0.001	37.130	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	272	THR	0	-0.053	-0.034	38.572	0.002	0.002	0.000	0.000	0.000	0.000
230	A	273	GLY	0	-0.001	0.010	41.485	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	281	GLY	0	0.002	-0.016	44.641	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	282	GLN	0	-0.044	-0.026	40.898	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	283	PRO	0	-0.003	0.011	40.270	0.004	0.004	0.000	0.000	0.000	0.000
234	A	284	ILE	0	0.019	0.013	34.946	0.002	0.002	0.000	0.000	0.000	0.000
235	A	285	ILE	0	0.010	0.019	30.957	0.000	0.000	0.000	0.000	0.000	0.000
236	A	286	PRO	0	0.010	0.013	30.460	0.005	0.005	0.000	0.000	0.000	0.000
237	A	287	VAL	0	0.004	-0.005	26.006	0.012	0.012	0.000	0.000	0.000	0.000
238	A	288	LEU	0	-0.039	-0.003	23.867	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	289	LEU	0	0.012	0.003	23.043	0.029	0.029	0.000	0.000	0.000	0.000
240	A	290	PRO	0	-0.014	-0.018	18.681	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	291	LYS	1	0.948	0.984	20.505	-0.212	-0.212	0.000	0.000	0.000	0.000
242	A	292	TYR	0	-0.009	-0.016	18.745	-0.053	-0.053	0.000	0.000	0.000	0.000
243	A	293	ILE	0	-0.027	0.000	20.033	0.013	0.013	0.000	0.000	0.000	0.000
244	A	294	GLY	0	0.002	0.002	21.633	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	295	LEU	0	-0.035	-0.015	24.844	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	296	ASP	-1	-0.807	-0.929	26.649	0.212	0.212	0.000	0.000	0.000	0.000
247	A	297	PRO	0	-0.036	-0.005	28.918	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	298	VAL	0	0.008	-0.014	29.656	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	299	ALA	0	-0.021	0.011	31.937	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	300	PRO	0	0.004	-0.011	35.390	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	301	GLY	0	-0.074	-0.028	32.460	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	302	ASP	-1	-0.871	-0.919	32.199	0.123	0.123	0.000	0.000	0.000	0.000
253	A	303	LEU	0	-0.051	-0.028	31.695	0.014	0.014	0.000	0.000	0.000	0.000
254	A	304	THR	0	-0.010	-0.007	29.687	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	305	MET	0	0.010	0.007	30.873	0.007	0.007	0.000	0.000	0.000	0.000
256	A	306	VAL	0	-0.036	-0.018	26.846	0.001	0.001	0.000	0.000	0.000	0.000
257	A	307	ILE	0	-0.030	-0.012	30.317	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	308	THR	0	-0.023	-0.019	26.313	0.011	0.011	0.000	0.000	0.000	0.000
259	A	309	GLN	0	-0.024	-0.037	26.472	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	310	ASP	-1	-0.775	-0.846	24.856	0.174	0.174	0.000	0.000	0.000	0.000
261	A	311	CYS	0	-0.048	-0.010	23.936	0.028	0.028	0.000	0.000	0.000	0.000
262	A	312	ASP	-1	-0.833	-0.896	23.038	0.214	0.214	0.000	0.000	0.000	0.000
263	A	313	THR	0	-0.024	-0.027	24.878	0.014	0.014	0.000	0.000	0.000	0.000
264	A	314	CYM	-1	-0.859	-0.831	22.002	0.326	0.326	0.000	0.000	0.000	0.000
265	A	315	HIS	0	0.025	-0.004	24.164	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	316	SER	0	0.000	-0.025	20.028	0.002	0.002	0.000	0.000	0.000	0.000
267	A	317	PRO	0	0.081	0.060	20.237	0.049	0.049	0.000	0.000	0.000	0.000
268	A	318	ALA	0	0.022	0.006	18.220	0.024	0.024	0.000	0.000	0.000	0.000
269	A	319	SER	0	-0.027	-0.029	15.982	0.090	0.090	0.000	0.000	0.000	0.000
270	A	320	LEU	0	-0.065	-0.029	10.470	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	321	PRO	0	-0.001	0.009	12.678	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:GLY)