FMO DATABASE

FMODB ID: 1NN1Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3139791.066007
FMO2-HF: Nuclear repulsion	3045617.113652
FMO2-HF: Total energy	-94173.952354
FMO2-MP2: Total energy	-94455.321498

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.
-178.331	-184.073	40.98	-19.274	-15.964	0.186

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 : -0.809 / q_NPA : -0.883

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	-0.014	-0.002	3.189	-2.629	-0.959	0.009	-0.593	-1.086	0.001
4	A	22	LYS	1	0.790	0.863	1.690	-144.745	-146.901	22.511	-11.092	-9.263	0.131
5	A	23	ARG	1	0.957	0.970	4.075	-34.736	-34.441	-0.001	-0.083	-0.212	0.000
6	A	24	ALA	0	0.005	0.014	6.027	-3.915	-3.915	0.000	0.000	0.000	0.000
7	A	25	ALA	0	-0.002	-0.005	8.094	-2.788	-2.788	0.000	0.000	0.000	0.000
8	A	26	ALA	0	-0.010	-0.014	8.435	-2.552	-2.552	0.000	0.000	0.000	0.000
9	A	27	TYR	0	-0.013	-0.039	9.610	-2.709	-2.709	0.000	0.000	0.000	0.000
10	A	28	ARG	1	0.857	0.911	12.339	-19.195	-19.195	0.000	0.000	0.000	0.000
11	A	29	ALA	0	-0.017	0.011	13.364	-1.385	-1.385	0.000	0.000	0.000	0.000
12	A	30	VAL	0	0.022	0.016	14.111	-1.238	-1.238	0.000	0.000	0.000	0.000
13	A	31	ASP	-1	-0.771	-0.833	16.218	16.774	16.774	0.000	0.000	0.000	0.000
14	A	32	GLU	-1	-0.816	-0.861	17.924	15.231	15.231	0.000	0.000	0.000	0.000
15	A	33	ASN	0	-0.090	-0.060	18.003	-1.441	-1.441	0.000	0.000	0.000	0.000
16	A	34	LEU	0	-0.012	0.001	18.896	-0.421	-0.421	0.000	0.000	0.000	0.000
17	A	35	LYS	1	0.882	0.946	21.348	-11.458	-11.458	0.000	0.000	0.000	0.000
18	A	36	PHE	0	0.006	-0.011	21.059	-0.266	-0.266	0.000	0.000	0.000	0.000
19	A	37	ASP	-1	-0.928	-0.954	26.178	10.453	10.453	0.000	0.000	0.000	0.000
20	A	38	ASP	-1	-0.888	-0.940	28.090	10.354	10.354	0.000	0.000	0.000	0.000
21	A	39	HIS	0	-0.077	-0.037	24.003	0.264	0.264	0.000	0.000	0.000	0.000
22	A	40	LYS	1	0.971	0.975	26.144	-10.415	-10.415	0.000	0.000	0.000	0.000
23	A	41	ILE	0	-0.048	-0.015	24.903	0.281	0.281	0.000	0.000	0.000	0.000
24	A	42	ILE	0	0.051	0.017	18.864	0.099	0.099	0.000	0.000	0.000	0.000
25	A	43	GLY	0	-0.007	-0.011	19.768	0.103	0.103	0.000	0.000	0.000	0.000
26	A	44	ILE	0	0.012	-0.007	13.976	0.887	0.887	0.000	0.000	0.000	0.000
27	A	45	GLY	0	0.067	0.041	14.300	-0.565	-0.565	0.000	0.000	0.000	0.000
28	A	46	SER	0	0.009	0.003	12.938	0.762	0.762	0.000	0.000	0.000	0.000
29	A	47	GLY	0	-0.035	-0.018	9.432	1.343	1.343	0.000	0.000	0.000	0.000
30	A	48	SER	0	0.034	0.022	4.869	1.046	1.116	-0.001	-0.008	-0.061	0.000
31	A	49	THR	0	-0.002	-0.002	4.021	18.080	18.458	0.002	-0.043	-0.337	0.000
32	A	50	VAL	0	0.041	0.026	6.060	-2.886	-2.886	0.000	0.000	0.000	0.000
33	A	51	VAL	0	0.015	0.024	5.441	-3.300	-3.300	0.000	0.000	0.000	0.000
34	A	52	TYR	0	0.004	-0.037	1.638	-33.281	-39.327	18.461	-7.445	-4.969	0.054
35	A	53	VAL	0	-0.007	0.001	8.208	-3.071	-3.071	0.000	0.000	0.000	0.000
36	A	54	ALA	0	-0.003	0.006	11.142	-2.185	-2.185	0.000	0.000	0.000	0.000
37	A	55	GLU	-1	-0.835	-0.873	8.300	29.365	29.365	0.000	0.000	0.000	0.000
38	A	56	ARG	1	0.783	0.863	11.935	-20.863	-20.863	0.000	0.000	0.000	0.000
39	A	57	ILE	0	0.005	-0.015	13.699	-1.618	-1.618	0.000	0.000	0.000	0.000
40	A	58	GLY	0	0.068	0.028	15.454	-1.200	-1.200	0.000	0.000	0.000	0.000
41	A	59	GLN	0	-0.040	-0.019	11.813	-2.198	-2.198	0.000	0.000	0.000	0.000
42	A	60	TYR	0	-0.065	-0.052	16.927	-1.212	-1.212	0.000	0.000	0.000	0.000
43	A	61	LEU	0	-0.024	0.002	19.787	-0.892	-0.892	0.000	0.000	0.000	0.000
44	A	62	HIS	0	-0.076	-0.049	18.550	-0.797	-0.797	0.000	0.000	0.000	0.000
45	A	63	ASP	-1	-0.801	-0.873	21.343	12.330	12.330	0.000	0.000	0.000	0.000
46	A	64	PRO	0	0.008	-0.005	23.130	-0.227	-0.227	0.000	0.000	0.000	0.000
47	A	65	LYS	1	0.774	0.883	24.024	-12.592	-12.592	0.000	0.000	0.000	0.000
48	A	66	PHE	0	0.022	-0.003	23.388	-0.239	-0.239	0.000	0.000	0.000	0.000
49	A	67	TYR	0	0.016	0.038	24.932	-0.105	-0.105	0.000	0.000	0.000	0.000
50	A	68	GLU	-1	-0.824	-0.908	25.881	10.172	10.172	0.000	0.000	0.000	0.000
51	A	69	VAL	0	-0.008	-0.002	26.629	-0.130	-0.130	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.037	0.005	22.315	0.079	0.079	0.000	0.000	0.000	0.000
53	A	71	SER	0	-0.031	-0.031	23.784	0.391	0.391	0.000	0.000	0.000	0.000
54	A	72	LYS	1	0.763	0.880	26.016	-10.528	-10.528	0.000	0.000	0.000	0.000
55	A	73	PHE	0	0.002	0.022	21.330	-0.158	-0.158	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.040	-0.011	24.294	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	75	CYS	0	-0.017	0.009	19.104	0.310	0.310	0.000	0.000	0.000	0.000
58	A	76	ILE	0	-0.010	-0.009	20.847	-0.341	-0.341	0.000	0.000	0.000	0.000
59	A	77	PRO	0	0.004	0.008	18.198	0.767	0.767	0.000	0.000	0.000	0.000
60	A	78	THR	0	-0.021	-0.033	15.865	-0.656	-0.656	0.000	0.000	0.000	0.000
61	A	79	GLY	0	0.084	0.048	18.189	0.067	0.067	0.000	0.000	0.000	0.000
62	A	80	PHE	0	0.000	-0.008	17.492	0.390	0.390	0.000	0.000	0.000	0.000
63	A	81	GLN	0	-0.008	-0.005	10.277	0.127	0.127	0.000	0.000	0.000	0.000
64	A	82	SER	0	-0.002	0.005	13.211	0.455	0.455	0.000	0.000	0.000	0.000
65	A	83	ARG	1	1.009	0.989	14.533	-14.806	-14.806	0.000	0.000	0.000	0.000
66	A	84	ASN	0	-0.040	-0.028	13.456	-1.555	-1.555	0.000	0.000	0.000	0.000
67	A	85	LEU	0	0.023	0.018	9.255	0.002	0.002	0.000	0.000	0.000	0.000
68	A	86	ILE	0	0.003	0.017	13.347	-0.150	-0.150	0.000	0.000	0.000	0.000
69	A	87	LEU	0	-0.021	-0.007	16.625	-0.611	-0.611	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.896	-0.942	13.726	20.337	20.337	0.000	0.000	0.000	0.000
71	A	89	ASN	0	-0.046	-0.034	12.050	-0.271	-0.271	0.000	0.000	0.000	0.000
72	A	90	LYS	1	0.785	0.887	16.187	-17.978	-17.978	0.000	0.000	0.000	0.000
73	A	91	LEU	0	0.016	0.022	16.756	-0.750	-0.750	0.000	0.000	0.000	0.000
74	A	92	GLN	0	-0.029	-0.031	20.520	-0.249	-0.249	0.000	0.000	0.000	0.000
75	A	93	LEU	0	-0.010	-0.003	20.156	0.450	0.450	0.000	0.000	0.000	0.000
76	A	94	GLY	0	-0.010	-0.009	22.921	-0.709	-0.709	0.000	0.000	0.000	0.000
77	A	95	SER	0	-0.060	-0.069	23.989	0.416	0.416	0.000	0.000	0.000	0.000
78	A	96	ILE	0	0.078	0.027	24.685	-0.297	-0.297	0.000	0.000	0.000	0.000
79	A	97	GLU	-1	-0.856	-0.908	26.633	11.487	11.487	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.056	-0.010	29.535	-0.457	-0.457	0.000	0.000	0.000	0.000
81	A	99	TYR	0	-0.054	-0.047	27.236	-0.291	-0.291	0.000	0.000	0.000	0.000
82	A	100	PRO	0	0.030	0.025	27.758	0.336	0.336	0.000	0.000	0.000	0.000
83	A	101	ARG	1	0.890	0.943	29.067	-9.585	-9.585	0.000	0.000	0.000	0.000
84	A	102	ILE	0	0.058	0.029	22.777	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	103	ASP	-1	-0.800	-0.870	25.440	11.361	11.361	0.000	0.000	0.000	0.000
86	A	104	ILE	0	-0.025	-0.002	20.274	-0.075	-0.075	0.000	0.000	0.000	0.000
87	A	105	ALA	0	0.009	0.024	19.314	0.218	0.218	0.000	0.000	0.000	0.000
88	A	106	PHE	0	0.019	0.012	14.338	0.120	0.120	0.000	0.000	0.000	0.000
89	A	107	ASP	-1	-0.751	-0.885	13.352	24.117	24.117	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.001	0.012	11.058	0.611	0.611	0.000	0.000	0.000	0.000
91	A	109	ALA	0	-0.004	-0.014	11.919	-2.562	-2.562	0.000	0.000	0.000	0.000
92	A	110	ASP	-1	-0.864	-0.934	12.055	28.720	28.720	0.000	0.000	0.000	0.000
93	A	111	GLU	-1	-0.763	-0.890	13.586	18.186	18.186	0.000	0.000	0.000	0.000
94	A	112	VAL	0	-0.020	-0.004	15.169	-0.481	-0.481	0.000	0.000	0.000	0.000
95	A	113	ASP	-1	-0.764	-0.894	17.875	13.815	13.815	0.000	0.000	0.000	0.000
96	A	114	GLU	-1	-0.790	-0.869	21.122	12.115	12.115	0.000	0.000	0.000	0.000
97	A	115	ASN	0	-0.108	-0.056	23.202	-0.698	-0.698	0.000	0.000	0.000	0.000
98	A	116	LEU	0	-0.048	-0.016	19.352	-0.147	-0.147	0.000	0.000	0.000	0.000
99	A	117	GLN	0	-0.044	-0.024	21.743	-0.142	-0.142	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.022	-0.020	17.641	0.796	0.796	0.000	0.000	0.000	0.000
101	A	119	ILE	0	0.002	0.017	17.616	-0.953	-0.953	0.000	0.000	0.000	0.000
102	A	120	LYS	1	0.762	0.873	14.977	-19.926	-19.926	0.000	0.000	0.000	0.000
103	A	121	GLY	0	0.093	0.036	15.700	-1.234	-1.234	0.000	0.000	0.000	0.000
104	A	122	GLY	0	0.009	0.010	13.637	-0.680	-0.680	0.000	0.000	0.000	0.000
105	A	123	GLY	0	-0.032	-0.018	13.425	0.160	0.160	0.000	0.000	0.000	0.000
106	A	124	ALA	0	-0.055	-0.029	14.032	-0.641	-0.641	0.000	0.000	0.000	0.000
107	A	125	CYS	0	-0.014	0.001	16.253	-0.653	-0.653	0.000	0.000	0.000	0.000
108	A	126	LEU	0	0.033	0.011	18.159	-0.103	-0.103	0.000	0.000	0.000	0.000
109	A	127	PHE	0	-0.003	0.002	19.711	-0.390	-0.390	0.000	0.000	0.000	0.000
110	A	128	GLN	0	0.008	-0.010	20.627	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	129	GLU	-1	-0.813	-0.923	15.714	21.290	21.290	0.000	0.000	0.000	0.000
112	A	130	LYS	1	0.805	0.899	19.346	-13.870	-13.870	0.000	0.000	0.000	0.000
113	A	131	LEU	0	-0.034	0.018	22.439	-0.512	-0.512	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.016	0.011	19.899	-0.507	-0.507	0.000	0.000	0.000	0.000
115	A	133	SER	0	-0.006	-0.025	20.070	-0.358	-0.358	0.000	0.000	0.000	0.000
116	A	134	THR	0	-0.079	-0.054	21.942	-0.503	-0.503	0.000	0.000	0.000	0.000
117	A	135	SER	0	-0.020	-0.012	25.060	-0.769	-0.769	0.000	0.000	0.000	0.000
118	A	136	ALA	0	-0.066	-0.022	23.271	-0.283	-0.283	0.000	0.000	0.000	0.000
119	A	137	LYS	1	0.813	0.890	25.277	-11.465	-11.465	0.000	0.000	0.000	0.000
120	A	138	THR	0	-0.060	-0.023	21.921	-0.209	-0.209	0.000	0.000	0.000	0.000
121	A	139	PHE	0	0.029	0.017	17.489	0.440	0.440	0.000	0.000	0.000	0.000
122	A	140	ILE	0	-0.017	-0.009	15.646	-0.243	-0.243	0.000	0.000	0.000	0.000
123	A	141	VAL	0	0.028	0.011	13.761	0.980	0.980	0.000	0.000	0.000	0.000
124	A	142	VAL	0	-0.005	0.006	9.156	-0.425	-0.425	0.000	0.000	0.000	0.000
125	A	143	ALA	0	-0.049	-0.029	8.824	2.396	2.396	0.000	0.000	0.000	0.000
126	A	144	ASP	-1	-0.757	-0.844	5.931	42.310	42.310	0.000	0.000	0.000	0.000
127	A	145	SER	0	0.027	-0.003	8.000	-1.586	-1.586	0.000	0.000	0.000	0.000
128	A	146	ARG	1	0.830	0.880	6.851	-41.342	-41.342	0.000	0.000	0.000	0.000
129	A	147	LYS	1	0.790	0.890	9.235	-34.103	-34.103	0.000	0.000	0.000	0.000
130	A	148	LYS	1	0.862	0.948	12.986	-19.485	-19.485	0.000	0.000	0.000	0.000
131	A	149	SER	0	-0.010	-0.029	15.576	-0.412	-0.412	0.000	0.000	0.000	0.000
132	A	150	PRO	0	-0.058	-0.036	18.536	-0.441	-0.441	0.000	0.000	0.000	0.000
133	A	151	LYS	1	0.804	0.892	21.091	-12.108	-12.108	0.000	0.000	0.000	0.000
134	A	152	HIS	0	0.009	0.006	23.590	-0.293	-0.293	0.000	0.000	0.000	0.000
135	A	153	LEU	0	0.003	0.020	19.993	0.660	0.660	0.000	0.000	0.000	0.000
136	A	154	GLY	0	0.042	0.027	20.494	-0.809	-0.809	0.000	0.000	0.000	0.000
137	A	155	LYS	1	0.803	0.912	20.406	-13.812	-13.812	0.000	0.000	0.000	0.000
138	A	156	ASN	0	-0.015	-0.037	15.809	-0.967	-0.967	0.000	0.000	0.000	0.000
139	A	157	TRP	0	-0.071	-0.011	12.292	1.832	1.832	0.000	0.000	0.000	0.000
140	A	158	ARG	1	0.808	0.861	17.007	-15.393	-15.393	0.000	0.000	0.000	0.000
141	A	159	GLN	0	-0.005	-0.004	14.670	-1.152	-1.152	0.000	0.000	0.000	0.000
142	A	160	GLY	0	0.060	0.045	19.176	-0.556	-0.556	0.000	0.000	0.000	0.000
143	A	161	VAL	0	-0.030	-0.020	19.837	1.072	1.072	0.000	0.000	0.000	0.000
144	A	162	PRO	0	-0.002	0.021	18.039	-0.626	-0.626	0.000	0.000	0.000	0.000
145	A	163	ILE	0	-0.009	-0.008	21.267	-0.251	-0.251	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.752	-0.837	23.340	14.070	14.070	0.000	0.000	0.000	0.000
147	A	165	ILE	0	0.008	-0.001	25.340	-0.484	-0.484	0.000	0.000	0.000	0.000
148	A	166	VAL	0	0.054	0.019	28.771	0.149	0.149	0.000	0.000	0.000	0.000
149	A	167	PRO	0	0.040	0.033	29.531	-0.165	-0.165	0.000	0.000	0.000	0.000
150	A	168	SER	0	-0.018	-0.011	31.462	0.029	0.029	0.000	0.000	0.000	0.000
151	A	169	SER	0	-0.064	-0.038	32.551	-0.223	-0.223	0.000	0.000	0.000	0.000
152	A	170	TYR	0	0.038	0.013	30.452	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	171	VAL	0	0.010	0.006	32.144	0.106	0.106	0.000	0.000	0.000	0.000
154	A	172	ARG	1	0.887	0.937	35.025	-8.570	-8.570	0.000	0.000	0.000	0.000
155	A	173	VAL	0	0.038	0.020	30.486	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	174	LYS	1	0.901	0.939	29.758	-10.621	-10.621	0.000	0.000	0.000	0.000
157	A	175	ASN	0	-0.051	-0.042	32.437	0.167	0.167	0.000	0.000	0.000	0.000
158	A	176	ASP	-1	-0.754	-0.865	35.245	8.631	8.631	0.000	0.000	0.000	0.000
159	A	177	LEU	0	-0.028	-0.016	28.880	0.011	0.011	0.000	0.000	0.000	0.000
160	A	178	LEU	0	-0.031	-0.014	31.731	0.075	0.075	0.000	0.000	0.000	0.000
161	A	179	GLU	-1	-0.912	-0.939	34.284	8.187	8.187	0.000	0.000	0.000	0.000
162	A	180	GLN	0	-0.084	-0.052	36.803	-0.286	-0.286	0.000	0.000	0.000	0.000
163	A	181	LEU	0	-0.086	-0.045	32.282	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	182	HIS	0	-0.030	0.005	33.515	0.231	0.231	0.000	0.000	0.000	0.000
165	A	183	ALA	0	-0.042	-0.016	29.285	0.208	0.208	0.000	0.000	0.000	0.000
166	A	184	GLU	-1	-0.896	-0.954	28.253	11.031	11.031	0.000	0.000	0.000	0.000
167	A	185	LYS	1	0.840	0.904	24.234	-13.015	-13.015	0.000	0.000	0.000	0.000
168	A	186	VAL	0	0.018	0.014	27.014	0.323	0.323	0.000	0.000	0.000	0.000
169	A	187	ASP	-1	-0.864	-0.907	24.490	11.896	11.896	0.000	0.000	0.000	0.000
170	A	188	ILE	0	0.002	0.013	25.061	0.301	0.301	0.000	0.000	0.000	0.000
171	A	189	ARG	1	0.757	0.840	16.252	-18.492	-18.492	0.000	0.000	0.000	0.000
172	A	190	GLN	0	-0.034	-0.037	22.154	-0.595	-0.595	0.000	0.000	0.000	0.000
173	A	191	GLY	0	0.021	0.004	20.200	0.801	0.801	0.000	0.000	0.000	0.000
174	A	192	GLY	0	-0.028	-0.002	19.061	0.732	0.732	0.000	0.000	0.000	0.000
175	A	193	SER	0	0.002	-0.020	18.482	-0.415	-0.415	0.000	0.000	0.000	0.000
176	A	194	ALA	0	-0.005	0.009	18.132	-0.562	-0.562	0.000	0.000	0.000	0.000
177	A	195	LYS	1	0.849	0.913	20.237	-13.386	-13.386	0.000	0.000	0.000	0.000
178	A	196	ALA	0	0.045	0.036	23.135	0.131	0.131	0.000	0.000	0.000	0.000
179	A	197	GLY	0	0.019	0.010	25.979	-0.271	-0.271	0.000	0.000	0.000	0.000
180	A	198	PRO	0	-0.005	0.009	24.625	0.605	0.605	0.000	0.000	0.000	0.000
181	A	199	VAL	0	0.026	0.008	19.505	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	200	VAL	0	-0.038	-0.017	22.579	-0.566	-0.566	0.000	0.000	0.000	0.000
183	A	201	THR	0	-0.034	-0.028	21.599	0.414	0.414	0.000	0.000	0.000	0.000
184	A	202	ASP	-1	-0.818	-0.922	19.677	16.539	16.539	0.000	0.000	0.000	0.000
185	A	203	ASN	0	-0.092	-0.063	22.991	-0.536	-0.536	0.000	0.000	0.000	0.000
186	A	204	ASN	0	-0.061	-0.026	25.788	-0.452	-0.452	0.000	0.000	0.000	0.000
187	A	205	ASN	0	-0.020	-0.013	25.996	-0.942	-0.942	0.000	0.000	0.000	0.000
188	A	206	PHE	0	0.000	-0.002	25.454	0.361	0.361	0.000	0.000	0.000	0.000
189	A	207	ILE	0	0.034	0.012	20.370	0.052	0.052	0.000	0.000	0.000	0.000
190	A	208	ILE	0	-0.029	-0.011	23.687	-0.204	-0.204	0.000	0.000	0.000	0.000
191	A	209	ASP	-1	-0.763	-0.848	20.028	17.105	17.105	0.000	0.000	0.000	0.000
192	A	210	ALA	0	0.004	-0.016	22.758	-0.469	-0.469	0.000	0.000	0.000	0.000
193	A	211	ASP	-1	-0.796	-0.879	24.224	13.845	13.845	0.000	0.000	0.000	0.000
194	A	212	PHE	0	0.003	-0.016	25.098	-0.541	-0.541	0.000	0.000	0.000	0.000
195	A	213	GLY	0	0.099	0.079	25.936	-0.324	-0.324	0.000	0.000	0.000	0.000
196	A	214	GLU	-1	-0.883	-0.935	24.350	13.217	13.217	0.000	0.000	0.000	0.000
197	A	215	ILE	0	-0.019	-0.013	23.816	-0.531	-0.531	0.000	0.000	0.000	0.000
198	A	216	SER	0	0.030	0.009	26.990	0.197	0.197	0.000	0.000	0.000	0.000
199	A	217	ASP	-1	-0.895	-0.951	29.668	10.171	10.171	0.000	0.000	0.000	0.000
200	A	218	PRO	0	0.027	0.005	25.922	-0.132	-0.132	0.000	0.000	0.000	0.000
201	A	219	ARG	1	0.903	0.935	27.911	-10.822	-10.822	0.000	0.000	0.000	0.000
202	A	220	LYS	1	0.788	0.883	30.180	-9.518	-9.518	0.000	0.000	0.000	0.000
203	A	221	LEU	0	0.059	0.033	27.081	-0.134	-0.134	0.000	0.000	0.000	0.000
204	A	222	HIS	0	0.014	0.020	27.498	0.147	0.147	0.000	0.000	0.000	0.000
205	A	223	ARG	1	0.921	0.954	29.149	-9.371	-9.371	0.000	0.000	0.000	0.000
206	A	224	GLU	-1	-0.822	-0.893	32.722	9.243	9.243	0.000	0.000	0.000	0.000
207	A	225	ILE	0	0.037	0.015	27.598	-0.143	-0.143	0.000	0.000	0.000	0.000
208	A	226	LYS	1	0.817	0.914	29.387	-10.965	-10.965	0.000	0.000	0.000	0.000
209	A	227	LEU	0	-0.047	-0.023	31.662	-0.191	-0.191	0.000	0.000	0.000	0.000
210	A	228	LEU	0	-0.018	0.011	32.291	-0.305	-0.305	0.000	0.000	0.000	0.000
211	A	229	VAL	0	0.002	-0.009	34.634	0.119	0.119	0.000	0.000	0.000	0.000
212	A	230	GLY	0	0.024	-0.003	33.798	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	231	VAL	0	-0.027	0.008	28.874	0.413	0.413	0.000	0.000	0.000	0.000
214	A	232	VAL	0	-0.035	-0.008	27.944	-0.299	-0.299	0.000	0.000	0.000	0.000
215	A	233	GLU	-1	-0.816	-0.905	24.959	12.157	12.157	0.000	0.000	0.000	0.000
216	A	234	THR	0	0.012	-0.015	25.021	0.453	0.453	0.000	0.000	0.000	0.000
217	A	235	GLY	0	0.046	0.020	20.864	0.203	0.203	0.000	0.000	0.000	0.000
218	A	236	LEU	0	-0.009	0.000	20.711	0.727	0.727	0.000	0.000	0.000	0.000
219	A	237	PHE	0	-0.043	-0.015	19.982	-0.418	-0.418	0.000	0.000	0.000	0.000
220	A	238	ILE	0	0.000	-0.007	23.057	0.181	0.181	0.000	0.000	0.000	0.000
221	A	239	ASP	-1	-0.839	-0.896	25.963	11.273	11.273	0.000	0.000	0.000	0.000
222	A	240	ASN	0	-0.013	0.009	22.869	0.237	0.237	0.000	0.000	0.000	0.000
223	A	241	ALA	0	0.007	0.004	19.647	0.005	0.005	0.000	0.000	0.000	0.000
224	A	242	SER	0	-0.026	-0.013	21.502	-0.344	-0.344	0.000	0.000	0.000	0.000
225	A	243	LYS	1	0.878	0.924	18.979	-14.965	-14.965	0.000	0.000	0.000	0.000
226	A	244	ALA	0	0.007	0.012	15.458	0.548	0.548	0.000	0.000	0.000	0.000
227	A	245	TYR	0	-0.044	-0.045	12.752	-0.904	-0.904	0.000	0.000	0.000	0.000
228	A	246	PHE	0	0.000	-0.025	10.938	2.001	2.001	0.000	0.000	0.000	0.000
229	A	247	GLY	0	0.000	0.004	8.020	-1.885	-1.885	0.000	0.000	0.000	0.000
230	A	248	ASN	0	-0.007	-0.011	8.281	2.793	2.793	0.000	0.000	0.000	0.000
231	A	249	SER	0	-0.023	-0.043	4.662	-0.129	-0.082	-0.001	-0.010	-0.036	0.000
232	A	250	ASP	-1	-0.855	-0.909	6.663	21.030	21.030	0.000	0.000	0.000	0.000
233	A	251	GLY	0	-0.023	-0.006	8.633	-1.547	-1.547	0.000	0.000	0.000	0.000
234	A	252	SER	0	-0.062	-0.038	10.047	-0.101	-0.101	0.000	0.000	0.000	0.000
235	A	253	VAL	0	-0.005	-0.015	10.893	1.650	1.650	0.000	0.000	0.000	0.000
236	A	254	GLU	-1	-0.832	-0.888	13.064	16.963	16.963	0.000	0.000	0.000	0.000
237	A	255	VAL	0	-0.032	-0.030	14.829	1.156	1.156	0.000	0.000	0.000	0.000
238	A	256	THR	0	-0.029	-0.010	17.438	-0.859	-0.859	0.000	0.000	0.000	0.000
239	A	257	GLU	-1	-0.804	-0.900	19.647	14.066	14.066	0.000	0.000	0.000	0.000
240	A	258	LYS	1	0.986	0.981	22.566	-11.748	-11.748	0.000	0.000	0.000	0.000
241	A	259	HIS	0	-0.029	-0.027	25.713	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	260	HIS	0	0.036	0.027	25.408	-0.499	-0.499	0.000	0.000	0.000	0.000
243	A	261	HIS	0	0.008	0.029	25.441	0.140	0.140	0.000	0.000	0.000	0.000
244	A	262	HIS	0	-0.033	-0.022	20.700	0.593	0.593	0.000	0.000	0.000	0.000
245	A	263	HIS	1	0.819	0.887	20.508	-14.821	-14.821	0.000	0.000	0.000	0.000
246	A	264	HIS	0	0.084	0.059	17.201	1.336	1.336	0.000	0.000	0.000	0.000

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