FMO DATABASE

FMODB ID: G5531

Calculation Name: 1XTZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XTZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q12189

Base Structure: X-ray

Registration Date: 2023-09-21

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3146039.669071
FMO2-HF: Nuclear repulsion	3051865.003119
FMO2-HF: Total energy	-94174.665953
FMO2-MP2: Total energy	-94455.914247

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:19:GLU)

Summations of interaction energy for fragment #1(A:19:GLU)

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.
-184.74	-193.382	49.071	-22.222	-18.208	0.193

Interaction energy analysis for fragmet #1(A:19:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.795 / q_NPA : -0.866

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	21	ALA	0	-0.010	-0.012	3.437	-3.103	-1.575	0.006	-0.587	-0.947	0.002
4	A	22	LYS	1	0.762	0.860	1.686	-148.543	-151.974	25.672	-12.009	-10.231	0.132
5	A	23	ARG	1	0.898	0.943	3.788	-36.220	-35.767	0.001	-0.183	-0.272	0.001
6	A	24	ALA	0	0.016	0.017	5.561	-3.871	-3.871	0.000	0.000	0.000	0.000
7	A	25	ALA	0	0.000	-0.009	7.793	-2.882	-2.882	0.000	0.000	0.000	0.000
8	A	26	ALA	0	-0.009	-0.018	7.689	-2.674	-2.674	0.000	0.000	0.000	0.000
9	A	27	TYR	0	-0.055	-0.055	9.342	-3.042	-3.042	0.000	0.000	0.000	0.000
10	A	28	ARG	1	0.836	0.899	11.602	-19.839	-19.839	0.000	0.000	0.000	0.000
11	A	29	ALA	0	-0.007	0.012	12.376	-1.378	-1.378	0.000	0.000	0.000	0.000
12	A	30	VAL	0	0.011	0.017	13.203	-1.242	-1.242	0.000	0.000	0.000	0.000
13	A	31	ASP	-1	-0.766	-0.842	15.478	17.078	17.078	0.000	0.000	0.000	0.000
14	A	32	GLU	-1	-0.808	-0.854	17.348	15.694	15.694	0.000	0.000	0.000	0.000
15	A	33	ASN	0	-0.080	-0.059	17.290	-1.453	-1.453	0.000	0.000	0.000	0.000
16	A	34	LEU	0	-0.011	-0.001	18.059	-0.446	-0.446	0.000	0.000	0.000	0.000
17	A	35	LYS	1	0.824	0.913	20.658	-11.317	-11.317	0.000	0.000	0.000	0.000
18	A	36	PHE	0	0.018	-0.014	20.499	-0.165	-0.165	0.000	0.000	0.000	0.000
19	A	37	ASP	-1	-0.925	-0.950	25.471	10.669	10.669	0.000	0.000	0.000	0.000
20	A	38	ASP	-1	-0.855	-0.916	27.279	10.506	10.506	0.000	0.000	0.000	0.000
21	A	39	HIS	0	-0.061	-0.031	23.466	0.279	0.279	0.000	0.000	0.000	0.000
22	A	40	LYS	1	0.939	0.971	25.846	-10.652	-10.652	0.000	0.000	0.000	0.000
23	A	41	ILE	0	-0.015	0.000	24.802	0.323	0.323	0.000	0.000	0.000	0.000
24	A	42	ILE	0	0.037	0.016	18.731	0.133	0.133	0.000	0.000	0.000	0.000
25	A	43	GLY	0	0.019	0.004	19.549	0.123	0.123	0.000	0.000	0.000	0.000
26	A	44	ILE	0	-0.015	-0.013	13.810	0.888	0.888	0.000	0.000	0.000	0.000
27	A	45	GLY	0	0.060	0.044	13.798	-0.471	-0.471	0.000	0.000	0.000	0.000
28	A	46	SER	0	0.026	0.015	12.598	0.812	0.812	0.000	0.000	0.000	0.000
29	A	47	GLY	0	-0.005	0.014	9.726	1.380	1.380	0.000	0.000	0.000	0.000
30	A	48	SER	0	0.014	-0.010	4.676	2.581	2.651	-0.001	-0.011	-0.058	0.000
31	A	49	THR	0	0.006	-0.004	4.070	18.919	19.265	0.002	-0.038	-0.310	0.000
32	A	50	VAL	0	-0.006	0.006	6.172	-1.736	-1.736	0.000	0.000	0.000	0.000
33	A	51	VAL	0	0.017	0.012	5.325	-3.787	-3.787	0.000	0.000	0.000	0.000
34	A	52	TYR	0	-0.002	-0.041	1.609	-35.748	-43.412	23.392	-9.391	-6.338	0.058
35	A	53	VAL	0	-0.004	0.011	7.555	-3.257	-3.257	0.000	0.000	0.000	0.000
36	A	54	ALA	0	0.003	-0.001	10.747	-2.485	-2.485	0.000	0.000	0.000	0.000
37	A	55	GLU	-1	-0.771	-0.839	7.896	29.052	29.052	0.000	0.000	0.000	0.000
38	A	56	ARG	1	0.767	0.861	11.409	-20.952	-20.952	0.000	0.000	0.000	0.000
39	A	57	ILE	0	0.019	-0.007	13.114	-1.626	-1.626	0.000	0.000	0.000	0.000
40	A	58	GLY	0	0.058	0.028	15.055	-1.276	-1.276	0.000	0.000	0.000	0.000
41	A	59	GLN	0	-0.042	-0.018	11.904	-2.127	-2.127	0.000	0.000	0.000	0.000
42	A	60	TYR	0	-0.057	-0.053	16.842	-1.304	-1.304	0.000	0.000	0.000	0.000
43	A	61	LEU	0	-0.023	0.000	19.313	-0.824	-0.824	0.000	0.000	0.000	0.000
44	A	62	HIS	0	-0.062	-0.044	18.632	-0.899	-0.899	0.000	0.000	0.000	0.000
45	A	63	ASP	-1	-0.798	-0.875	21.179	12.275	12.275	0.000	0.000	0.000	0.000
46	A	64	PRO	0	0.017	-0.001	22.726	-0.183	-0.183	0.000	0.000	0.000	0.000
47	A	65	LYS	1	0.769	0.878	23.881	-12.659	-12.659	0.000	0.000	0.000	0.000
48	A	66	PHE	0	0.014	0.000	22.931	-0.186	-0.186	0.000	0.000	0.000	0.000
49	A	67	TYR	0	0.040	0.044	24.532	0.022	0.022	0.000	0.000	0.000	0.000
50	A	68	GLU	-1	-0.854	-0.918	25.472	10.260	10.260	0.000	0.000	0.000	0.000
51	A	69	VAL	0	-0.030	0.001	25.906	-0.266	-0.266	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.058	0.025	21.872	0.072	0.072	0.000	0.000	0.000	0.000
53	A	71	SER	0	-0.021	-0.029	23.721	0.373	0.373	0.000	0.000	0.000	0.000
54	A	72	LYS	1	0.752	0.867	25.806	-10.677	-10.677	0.000	0.000	0.000	0.000
55	A	73	PHE	0	0.004	0.007	20.807	-0.220	-0.220	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.039	-0.014	24.266	-0.119	-0.119	0.000	0.000	0.000	0.000
57	A	75	CYS	0	-0.010	0.009	18.918	0.313	0.313	0.000	0.000	0.000	0.000
58	A	76	ILE	0	-0.007	-0.015	20.705	-0.397	-0.397	0.000	0.000	0.000	0.000
59	A	77	PRO	0	-0.003	-0.004	18.136	0.765	0.765	0.000	0.000	0.000	0.000
60	A	78	THR	0	-0.004	-0.032	15.542	-0.596	-0.596	0.000	0.000	0.000	0.000
61	A	79	GLY	0	0.101	0.046	17.354	0.332	0.332	0.000	0.000	0.000	0.000
62	A	80	PHE	0	-0.042	-0.027	17.130	0.349	0.349	0.000	0.000	0.000	0.000
63	A	81	GLN	0	-0.029	-0.015	10.115	0.541	0.541	0.000	0.000	0.000	0.000
64	A	82	SER	0	-0.008	-0.003	13.231	0.163	0.163	0.000	0.000	0.000	0.000
65	A	83	ARG	1	0.996	0.991	14.386	-14.919	-14.919	0.000	0.000	0.000	0.000
66	A	84	ASN	0	-0.005	-0.002	13.574	-1.511	-1.511	0.000	0.000	0.000	0.000
67	A	85	LEU	0	0.001	0.001	8.979	0.013	0.013	0.000	0.000	0.000	0.000
68	A	86	ILE	0	0.001	0.009	13.002	-0.234	-0.234	0.000	0.000	0.000	0.000
69	A	87	LEU	0	-0.006	-0.003	16.383	-0.580	-0.580	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.904	-0.946	13.956	19.783	19.783	0.000	0.000	0.000	0.000
71	A	89	ASN	0	-0.049	-0.041	11.824	-0.263	-0.263	0.000	0.000	0.000	0.000
72	A	90	LYS	1	0.815	0.902	15.929	-18.116	-18.116	0.000	0.000	0.000	0.000
73	A	91	LEU	0	0.019	0.024	16.799	-0.877	-0.877	0.000	0.000	0.000	0.000
74	A	92	GLN	0	-0.039	-0.026	20.439	-0.171	-0.171	0.000	0.000	0.000	0.000
75	A	93	LEU	0	-0.019	-0.002	19.986	0.411	0.411	0.000	0.000	0.000	0.000
76	A	94	GLY	0	0.000	0.001	22.661	-0.719	-0.719	0.000	0.000	0.000	0.000
77	A	95	SER	0	-0.062	-0.062	23.773	0.460	0.460	0.000	0.000	0.000	0.000
78	A	96	ILE	0	0.064	0.020	24.223	-0.324	-0.324	0.000	0.000	0.000	0.000
79	A	97	GLU	-1	-0.854	-0.923	26.630	11.555	11.555	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.042	-0.001	29.408	-0.374	-0.374	0.000	0.000	0.000	0.000
81	A	99	TYR	0	-0.025	-0.024	27.080	-0.291	-0.291	0.000	0.000	0.000	0.000
82	A	100	PRO	0	0.013	0.027	27.682	0.398	0.398	0.000	0.000	0.000	0.000
83	A	101	ARG	1	0.876	0.917	28.874	-10.026	-10.026	0.000	0.000	0.000	0.000
84	A	102	ILE	0	0.072	0.042	22.420	-0.147	-0.147	0.000	0.000	0.000	0.000
85	A	103	ASP	-1	-0.810	-0.866	25.030	11.444	11.444	0.000	0.000	0.000	0.000
86	A	104	ILE	0	-0.017	0.000	19.690	-0.095	-0.095	0.000	0.000	0.000	0.000
87	A	105	ALA	0	0.008	0.012	19.135	0.193	0.193	0.000	0.000	0.000	0.000
88	A	106	PHE	0	0.035	0.014	13.948	0.135	0.135	0.000	0.000	0.000	0.000
89	A	107	ASP	-1	-0.749	-0.876	12.860	25.565	25.565	0.000	0.000	0.000	0.000
90	A	108	GLY	0	-0.006	0.009	10.588	0.728	0.728	0.000	0.000	0.000	0.000
91	A	109	ALA	0	-0.007	-0.006	11.483	-2.575	-2.575	0.000	0.000	0.000	0.000
92	A	110	ASP	-1	-0.826	-0.922	11.518	30.860	30.860	0.000	0.000	0.000	0.000
93	A	111	GLU	-1	-0.743	-0.872	13.348	18.294	18.294	0.000	0.000	0.000	0.000
94	A	112	VAL	0	-0.011	0.002	15.061	-0.410	-0.410	0.000	0.000	0.000	0.000
95	A	113	ASP	-1	-0.772	-0.887	17.692	13.884	13.884	0.000	0.000	0.000	0.000
96	A	114	GLU	-1	-0.783	-0.872	20.927	12.236	12.236	0.000	0.000	0.000	0.000
97	A	115	ASN	0	-0.092	-0.047	22.933	-0.650	-0.650	0.000	0.000	0.000	0.000
98	A	116	LEU	0	-0.050	-0.012	19.350	-0.209	-0.209	0.000	0.000	0.000	0.000
99	A	117	GLN	0	-0.033	-0.027	21.814	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.014	-0.025	17.431	0.859	0.859	0.000	0.000	0.000	0.000
101	A	119	ILE	0	-0.021	0.008	17.209	-0.947	-0.947	0.000	0.000	0.000	0.000
102	A	120	LYS	1	0.772	0.868	14.537	-20.577	-20.577	0.000	0.000	0.000	0.000
103	A	121	GLY	0	0.088	0.041	15.104	-1.452	-1.452	0.000	0.000	0.000	0.000
104	A	122	GLY	0	0.004	-0.001	12.911	-0.852	-0.852	0.000	0.000	0.000	0.000
105	A	123	GLY	0	-0.027	-0.018	13.192	-0.128	-0.128	0.000	0.000	0.000	0.000
106	A	124	ALA	0	-0.027	-0.013	13.671	-0.723	-0.723	0.000	0.000	0.000	0.000
107	A	125	CYS	0	-0.046	-0.018	16.279	-0.717	-0.717	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.007	-0.003	18.091	-0.300	-0.300	0.000	0.000	0.000	0.000
109	A	127	PHE	0	0.019	0.011	19.667	-0.262	-0.262	0.000	0.000	0.000	0.000
110	A	128	GLN	0	-0.011	-0.012	20.069	0.083	0.083	0.000	0.000	0.000	0.000
111	A	129	GLU	-1	-0.835	-0.928	15.343	21.803	21.803	0.000	0.000	0.000	0.000
112	A	130	LYS	1	0.802	0.893	18.829	-14.186	-14.186	0.000	0.000	0.000	0.000
113	A	131	LEU	0	-0.023	0.021	22.018	-0.504	-0.504	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.013	0.012	19.355	-0.524	-0.524	0.000	0.000	0.000	0.000
115	A	133	SER	0	-0.031	-0.034	19.813	-0.312	-0.312	0.000	0.000	0.000	0.000
116	A	134	THR	0	-0.041	-0.033	21.571	-0.525	-0.525	0.000	0.000	0.000	0.000
117	A	135	SER	0	-0.039	-0.016	24.970	-0.773	-0.773	0.000	0.000	0.000	0.000
118	A	136	ALA	0	-0.032	-0.013	23.134	-0.251	-0.251	0.000	0.000	0.000	0.000
119	A	137	LYS	1	0.783	0.872	25.105	-11.511	-11.511	0.000	0.000	0.000	0.000
120	A	138	THR	0	-0.047	-0.022	21.545	-0.242	-0.242	0.000	0.000	0.000	0.000
121	A	139	PHE	0	-0.002	0.005	17.085	0.399	0.399	0.000	0.000	0.000	0.000
122	A	140	ILE	0	-0.007	0.007	15.102	-0.325	-0.325	0.000	0.000	0.000	0.000
123	A	141	VAL	0	0.021	0.007	13.786	1.014	1.014	0.000	0.000	0.000	0.000
124	A	142	VAL	0	0.005	0.003	8.988	-0.411	-0.411	0.000	0.000	0.000	0.000
125	A	143	ALA	0	-0.038	-0.017	8.339	3.020	3.020	0.000	0.000	0.000	0.000
126	A	144	ASP	-1	-0.745	-0.838	5.358	41.408	41.464	-0.001	-0.003	-0.052	0.000
127	A	145	SER	0	0.030	-0.015	7.343	-1.922	-1.922	0.000	0.000	0.000	0.000
128	A	146	ARG	1	0.830	0.883	6.449	-41.475	-41.475	0.000	0.000	0.000	0.000
129	A	147	LYS	1	0.763	0.884	8.934	-34.819	-34.819	0.000	0.000	0.000	0.000
130	A	148	LYS	1	0.847	0.931	12.418	-20.141	-20.141	0.000	0.000	0.000	0.000
131	A	149	SER	0	0.011	-0.011	15.223	-0.327	-0.327	0.000	0.000	0.000	0.000
132	A	150	PRO	0	-0.058	-0.039	18.258	-0.383	-0.383	0.000	0.000	0.000	0.000
133	A	151	LYS	1	0.798	0.890	20.790	-12.312	-12.312	0.000	0.000	0.000	0.000
134	A	152	HIS	0	0.015	0.000	23.021	-0.213	-0.213	0.000	0.000	0.000	0.000
135	A	153	LEU	0	-0.018	0.011	19.516	0.697	0.697	0.000	0.000	0.000	0.000
136	A	154	GLY	0	0.044	0.036	19.967	-0.752	-0.752	0.000	0.000	0.000	0.000
137	A	155	LYS	1	0.798	0.904	20.086	-13.997	-13.997	0.000	0.000	0.000	0.000
138	A	156	ASN	0	-0.021	-0.039	14.956	-1.202	-1.202	0.000	0.000	0.000	0.000
139	A	157	TRP	0	-0.065	-0.027	11.793	1.625	1.625	0.000	0.000	0.000	0.000
140	A	158	ARG	1	0.781	0.845	16.826	-15.220	-15.220	0.000	0.000	0.000	0.000
141	A	159	GLN	0	-0.007	0.001	14.096	-1.278	-1.278	0.000	0.000	0.000	0.000
142	A	160	GLY	0	0.022	0.024	19.154	-0.610	-0.610	0.000	0.000	0.000	0.000
143	A	161	VAL	0	-0.010	-0.021	19.594	1.058	1.058	0.000	0.000	0.000	0.000
144	A	162	PRO	0	-0.001	0.022	17.742	-0.607	-0.607	0.000	0.000	0.000	0.000
145	A	163	ILE	0	-0.014	-0.015	20.887	-0.381	-0.381	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.723	-0.825	23.195	14.363	14.363	0.000	0.000	0.000	0.000
147	A	165	ILE	0	-0.006	-0.009	25.062	-0.483	-0.483	0.000	0.000	0.000	0.000
148	A	166	VAL	0	0.074	0.035	28.565	0.150	0.150	0.000	0.000	0.000	0.000
149	A	167	PRO	0	0.016	0.027	29.407	-0.222	-0.222	0.000	0.000	0.000	0.000
150	A	168	SER	0	-0.001	-0.011	31.214	0.051	0.051	0.000	0.000	0.000	0.000
151	A	169	SER	0	-0.061	-0.038	32.280	-0.176	-0.176	0.000	0.000	0.000	0.000
152	A	170	TYR	0	0.022	0.002	30.306	-0.055	-0.055	0.000	0.000	0.000	0.000
153	A	171	VAL	0	0.012	0.014	31.892	0.135	0.135	0.000	0.000	0.000	0.000
154	A	172	ARG	1	0.872	0.924	34.725	-8.597	-8.597	0.000	0.000	0.000	0.000
155	A	173	VAL	0	0.039	0.017	30.089	-0.065	-0.065	0.000	0.000	0.000	0.000
156	A	174	LYS	1	0.893	0.933	29.357	-10.756	-10.756	0.000	0.000	0.000	0.000
157	A	175	ASN	0	-0.040	-0.040	32.017	0.145	0.145	0.000	0.000	0.000	0.000
158	A	176	ASP	-1	-0.752	-0.865	34.799	8.790	8.790	0.000	0.000	0.000	0.000
159	A	177	LEU	0	-0.027	-0.026	28.439	0.016	0.016	0.000	0.000	0.000	0.000
160	A	178	LEU	0	-0.028	-0.009	31.366	0.095	0.095	0.000	0.000	0.000	0.000
161	A	179	GLU	-1	-0.914	-0.937	33.957	8.267	8.267	0.000	0.000	0.000	0.000
162	A	180	GLN	0	-0.086	-0.043	36.278	-0.316	-0.316	0.000	0.000	0.000	0.000
163	A	181	LEU	0	-0.081	-0.049	31.952	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	182	HIS	0	-0.039	0.000	33.096	0.254	0.254	0.000	0.000	0.000	0.000
165	A	183	ALA	0	-0.010	0.004	28.895	0.123	0.123	0.000	0.000	0.000	0.000
166	A	184	GLU	-1	-0.918	-0.957	27.925	11.201	11.201	0.000	0.000	0.000	0.000
167	A	185	LYS	1	0.867	0.916	23.991	-13.150	-13.150	0.000	0.000	0.000	0.000
168	A	186	VAL	0	0.032	0.022	26.726	0.374	0.374	0.000	0.000	0.000	0.000
169	A	187	ASP	-1	-0.892	-0.925	24.837	11.596	11.596	0.000	0.000	0.000	0.000
170	A	188	ILE	0	0.014	0.018	25.028	0.360	0.360	0.000	0.000	0.000	0.000
171	A	189	ARG	1	0.760	0.861	16.188	-18.695	-18.695	0.000	0.000	0.000	0.000
172	A	190	GLN	0	-0.016	-0.025	22.372	-0.550	-0.550	0.000	0.000	0.000	0.000
173	A	191	GLY	0	0.022	0.007	20.194	0.829	0.829	0.000	0.000	0.000	0.000
174	A	192	GLY	0	-0.012	-0.006	19.619	0.606	0.606	0.000	0.000	0.000	0.000
175	A	193	SER	0	-0.017	-0.024	18.995	-0.408	-0.408	0.000	0.000	0.000	0.000
176	A	194	ALA	0	-0.001	0.017	18.079	-0.379	-0.379	0.000	0.000	0.000	0.000
177	A	195	LYS	1	0.829	0.898	20.233	-13.352	-13.352	0.000	0.000	0.000	0.000
178	A	196	ALA	0	0.057	0.041	23.164	0.076	0.076	0.000	0.000	0.000	0.000
179	A	197	GLY	0	0.018	0.017	25.924	-0.206	-0.206	0.000	0.000	0.000	0.000
180	A	198	PRO	0	-0.001	0.006	24.869	0.594	0.594	0.000	0.000	0.000	0.000
181	A	199	VAL	0	0.012	0.001	19.697	0.012	0.012	0.000	0.000	0.000	0.000
182	A	200	VAL	0	-0.036	-0.023	22.591	-0.628	-0.628	0.000	0.000	0.000	0.000
183	A	201	THR	0	-0.011	-0.012	21.266	0.448	0.448	0.000	0.000	0.000	0.000
184	A	202	ASP	-1	-0.821	-0.918	19.280	16.975	16.975	0.000	0.000	0.000	0.000
185	A	203	ASN	0	-0.050	-0.037	22.283	-0.528	-0.528	0.000	0.000	0.000	0.000
186	A	204	ASN	0	-0.058	-0.027	25.452	-0.562	-0.562	0.000	0.000	0.000	0.000
187	A	205	ASN	0	-0.035	-0.019	25.786	-0.900	-0.900	0.000	0.000	0.000	0.000
188	A	206	PHE	0	0.003	0.001	25.275	0.404	0.404	0.000	0.000	0.000	0.000
189	A	207	ILE	0	0.017	0.003	20.296	0.078	0.078	0.000	0.000	0.000	0.000
190	A	208	ILE	0	-0.035	-0.017	23.647	-0.307	-0.307	0.000	0.000	0.000	0.000
191	A	209	ASP	-1	-0.770	-0.851	19.694	17.420	17.420	0.000	0.000	0.000	0.000
192	A	210	ALA	0	0.012	-0.012	22.652	-0.579	-0.579	0.000	0.000	0.000	0.000
193	A	211	ASP	-1	-0.782	-0.861	23.980	13.870	13.870	0.000	0.000	0.000	0.000
194	A	212	PHE	0	-0.003	-0.021	24.904	-0.534	-0.534	0.000	0.000	0.000	0.000
195	A	213	GLY	0	0.093	0.073	25.686	-0.290	-0.290	0.000	0.000	0.000	0.000
196	A	214	GLU	-1	-0.884	-0.920	24.089	13.295	13.295	0.000	0.000	0.000	0.000
197	A	215	ILE	0	0.003	-0.004	23.396	-0.560	-0.560	0.000	0.000	0.000	0.000
198	A	216	SER	0	-0.004	-0.009	26.339	0.271	0.271	0.000	0.000	0.000	0.000
199	A	217	ASP	-1	-0.843	-0.924	28.869	10.455	10.455	0.000	0.000	0.000	0.000
200	A	218	PRO	0	0.018	0.002	25.143	-0.144	-0.144	0.000	0.000	0.000	0.000
201	A	219	ARG	1	0.896	0.934	27.260	-11.005	-11.005	0.000	0.000	0.000	0.000
202	A	220	LYS	1	0.784	0.868	29.527	-9.729	-9.729	0.000	0.000	0.000	0.000
203	A	221	LEU	0	0.046	0.029	26.897	-0.118	-0.118	0.000	0.000	0.000	0.000
204	A	222	HIS	0	0.017	0.024	27.050	0.160	0.160	0.000	0.000	0.000	0.000
205	A	223	ARG	1	0.925	0.959	28.696	-9.527	-9.527	0.000	0.000	0.000	0.000
206	A	224	GLU	-1	-0.814	-0.888	32.324	9.415	9.415	0.000	0.000	0.000	0.000
207	A	225	ILE	0	0.045	0.014	27.186	-0.155	-0.155	0.000	0.000	0.000	0.000
208	A	226	LYS	1	0.787	0.903	28.985	-11.013	-11.013	0.000	0.000	0.000	0.000
209	A	227	LEU	0	-0.028	-0.010	31.079	-0.174	-0.174	0.000	0.000	0.000	0.000
210	A	228	LEU	0	-0.017	0.014	31.706	-0.320	-0.320	0.000	0.000	0.000	0.000
211	A	229	VAL	0	-0.009	-0.016	34.188	0.154	0.154	0.000	0.000	0.000	0.000
212	A	230	GLY	0	0.038	-0.003	33.441	-0.083	-0.083	0.000	0.000	0.000	0.000
213	A	231	VAL	0	-0.042	0.002	28.275	0.336	0.336	0.000	0.000	0.000	0.000
214	A	232	VAL	0	-0.016	0.007	27.831	-0.259	-0.259	0.000	0.000	0.000	0.000
215	A	233	GLU	-1	-0.813	-0.904	24.624	12.393	12.393	0.000	0.000	0.000	0.000
216	A	234	THR	0	0.005	-0.025	24.661	0.402	0.402	0.000	0.000	0.000	0.000
217	A	235	GLY	0	0.083	0.035	20.587	0.292	0.292	0.000	0.000	0.000	0.000
218	A	236	LEU	0	-0.023	-0.004	20.322	0.756	0.756	0.000	0.000	0.000	0.000
219	A	237	PHE	0	-0.038	-0.017	19.623	-0.431	-0.431	0.000	0.000	0.000	0.000
220	A	238	ILE	0	0.019	0.008	22.595	0.132	0.132	0.000	0.000	0.000	0.000
221	A	239	ASP	-1	-0.793	-0.872	25.635	11.545	11.545	0.000	0.000	0.000	0.000
222	A	240	ASN	0	-0.053	-0.037	23.131	0.201	0.201	0.000	0.000	0.000	0.000
223	A	241	ALA	0	0.023	0.031	19.762	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	242	SER	0	-0.032	-0.019	21.322	-0.472	-0.472	0.000	0.000	0.000	0.000
225	A	243	LYS	1	0.886	0.930	18.544	-15.392	-15.392	0.000	0.000	0.000	0.000
226	A	244	ALA	0	0.005	0.006	15.614	0.561	0.561	0.000	0.000	0.000	0.000
227	A	245	TYR	0	-0.045	-0.042	12.371	-0.823	-0.823	0.000	0.000	0.000	0.000
228	A	246	PHE	0	0.007	-0.020	10.583	1.901	1.901	0.000	0.000	0.000	0.000
229	A	247	GLY	0	0.005	0.016	8.115	-2.090	-2.090	0.000	0.000	0.000	0.000
230	A	248	ASN	0	-0.032	-0.018	8.222	3.035	3.035	0.000	0.000	0.000	0.000
231	A	249	SER	0	-0.038	-0.053	5.420	-0.158	-0.158	0.000	0.000	0.000	0.000
232	A	250	ASP	-1	-0.824	-0.884	7.487	21.067	21.067	0.000	0.000	0.000	0.000
233	A	251	GLY	0	0.003	0.007	9.234	-1.248	-1.248	0.000	0.000	0.000	0.000
234	A	252	SER	0	-0.091	-0.057	10.306	-0.365	-0.365	0.000	0.000	0.000	0.000
235	A	253	VAL	0	-0.017	-0.026	10.485	1.930	1.930	0.000	0.000	0.000	0.000
236	A	254	GLU	-1	-0.820	-0.876	12.829	17.618	17.618	0.000	0.000	0.000	0.000
237	A	255	VAL	0	-0.018	-0.017	14.366	1.262	1.262	0.000	0.000	0.000	0.000
238	A	256	THR	0	-0.025	-0.008	17.020	-0.872	-0.872	0.000	0.000	0.000	0.000
239	A	257	GLU	-1	-0.800	-0.900	19.367	14.736	14.736	0.000	0.000	0.000	0.000
240	A	258	LYS	1	0.886	0.935	22.301	-12.974	-12.974	0.000	0.000	0.000	0.000
241	A	259	HIS	0	-0.024	-0.019	25.534	-0.108	-0.108	0.000	0.000	0.000	0.000
242	A	260	HIS	0	0.030	0.016	24.796	-0.461	-0.461	0.000	0.000	0.000	0.000
243	A	261	HIS	0	0.011	0.028	24.662	0.326	0.326	0.000	0.000	0.000	0.000
244	A	262	HIS	0	-0.033	-0.028	20.115	0.622	0.622	0.000	0.000	0.000	0.000
245	A	263	HIS	1	0.818	0.889	19.932	-15.347	-15.347	0.000	0.000	0.000	0.000
246	A	264	HIS	0	0.066	0.044	16.689	1.250	1.250	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:GLU)