FMO DATABASE

FMODB ID: N9V4Q

Calculation Name: 4R9P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R9P

Chain ID: A

ChEMBL ID:

UniProt ID: A1Z8R1

Base Structure: X-ray

Registration Date: 2023-06-21

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2655806.866758
FMO2-HF: Nuclear repulsion	2570005.895284
FMO2-HF: Total energy	-85800.971473
FMO2-MP2: Total energy	-86048.420798

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:27:GLU)

Summations of interaction energy for fragment #1(A:27: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.
-90.911	-86.137	0.289	-2.309	-2.753	0.01

Interaction energy analysis for fragmet #1(A:27:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.997 / q_NPA : -0.998

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	29	ASP	-1	-0.886	-0.918	3.311	25.311	28.610	-0.014	-1.724	-1.560	0.005
4	A	30	ILE	0	-0.018	-0.007	3.160	-4.034	-2.880	0.304	-0.455	-1.002	0.004
5	A	31	TRP	0	-0.022	-0.027	5.740	-1.527	-1.565	-0.001	-0.004	0.043	0.000
6	A	32	PHE	0	0.059	0.013	5.336	-1.379	-1.379	0.000	0.000	0.000	0.000
7	A	33	GLN	0	0.001	-0.003	10.302	-2.145	-2.145	0.000	0.000	0.000	0.000
8	A	34	LYS	1	0.881	0.927	12.827	-13.751	-13.751	0.000	0.000	0.000	0.000
9	A	35	ASP	-1	-0.777	-0.880	15.158	14.991	14.991	0.000	0.000	0.000	0.000
10	A	36	LYS	1	0.807	0.880	9.014	-24.872	-24.872	0.000	0.000	0.000	0.000
11	A	37	LEU	0	0.013	0.035	11.654	0.135	0.135	0.000	0.000	0.000	0.000
12	A	38	TYR	0	0.021	0.001	12.767	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	39	LYS	1	0.964	0.986	15.275	-17.008	-17.008	0.000	0.000	0.000	0.000
14	A	40	GLU	-1	-0.748	-0.836	9.347	24.326	24.326	0.000	0.000	0.000	0.000
15	A	41	HIS	0	0.019	0.005	11.315	0.117	0.117	0.000	0.000	0.000	0.000
16	A	42	ILE	0	-0.011	-0.004	15.247	-0.638	-0.638	0.000	0.000	0.000	0.000
17	A	43	GLN	0	0.017	-0.010	15.892	0.026	0.026	0.000	0.000	0.000	0.000
18	A	44	GLU	-1	-0.784	-0.861	12.240	20.974	20.974	0.000	0.000	0.000	0.000
19	A	45	VAL	0	0.016	-0.005	16.317	-0.360	-0.360	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.044	-0.025	19.735	-0.618	-0.618	0.000	0.000	0.000	0.000
21	A	47	ASP	-1	-0.880	-0.913	17.517	15.128	15.128	0.000	0.000	0.000	0.000
22	A	48	LYS	1	0.817	0.891	15.348	-17.106	-17.106	0.000	0.000	0.000	0.000
23	A	49	TRP	0	0.003	-0.001	21.076	-0.168	-0.168	0.000	0.000	0.000	0.000
24	A	50	THR	0	-0.010	-0.022	24.290	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	51	GLN	0	-0.029	-0.005	21.942	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	52	ILE	0	-0.092	-0.033	21.305	0.275	0.275	0.000	0.000	0.000	0.000
27	A	53	ASP	-1	-0.806	-0.889	24.932	9.989	9.989	0.000	0.000	0.000	0.000
28	A	54	ASP	-1	-0.877	-0.944	27.989	9.548	9.548	0.000	0.000	0.000	0.000
29	A	55	GLU	-1	-0.867	-0.913	30.225	9.521	9.521	0.000	0.000	0.000	0.000
30	A	56	ILE	0	-0.121	-0.060	24.108	0.210	0.210	0.000	0.000	0.000	0.000
31	A	57	TRP	0	0.011	-0.021	27.556	0.136	0.136	0.000	0.000	0.000	0.000
32	A	58	ALA	0	-0.020	-0.026	24.182	0.069	0.069	0.000	0.000	0.000	0.000
33	A	59	LYS	1	0.868	0.958	15.666	-17.205	-17.205	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.022	-0.021	19.566	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	61	ILE	0	-0.038	-0.018	13.282	0.488	0.488	0.000	0.000	0.000	0.000
36	A	62	VAL	0	0.003	0.009	15.052	-0.766	-0.766	0.000	0.000	0.000	0.000
37	A	63	PHE	0	0.016	-0.006	11.064	1.782	1.782	0.000	0.000	0.000	0.000
38	A	64	GLU	-1	-0.720	-0.819	12.180	19.696	19.696	0.000	0.000	0.000	0.000
39	A	65	ARG	1	0.792	0.884	11.755	-16.709	-16.709	0.000	0.000	0.000	0.000
40	A	66	ASN	0	-0.009	-0.017	8.827	-0.434	-0.434	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.952	0.978	3.725	-54.704	-54.345	0.000	-0.126	-0.234	0.001
42	A	68	ARG	1	0.769	0.863	8.075	-31.350	-31.350	0.000	0.000	0.000	0.000
43	A	69	VAL	0	-0.005	-0.007	8.774	1.967	1.967	0.000	0.000	0.000	0.000
44	A	70	ALA	0	0.022	0.020	11.258	-0.756	-0.756	0.000	0.000	0.000	0.000
45	A	71	LYS	1	0.798	0.888	11.601	-22.524	-22.524	0.000	0.000	0.000	0.000
46	A	72	ALA	0	0.019	0.020	15.799	-0.291	-0.291	0.000	0.000	0.000	0.000
47	A	73	TYR	0	0.016	0.003	18.482	0.305	0.305	0.000	0.000	0.000	0.000
48	A	74	ALA	0	-0.005	-0.003	22.351	-0.232	-0.232	0.000	0.000	0.000	0.000
49	A	75	ARG	1	0.870	0.918	25.657	-10.926	-10.926	0.000	0.000	0.000	0.000
50	A	76	ALA	0	0.038	0.018	28.958	-0.329	-0.329	0.000	0.000	0.000	0.000
51	A	77	PRO	0	0.050	0.035	30.279	0.201	0.201	0.000	0.000	0.000	0.000
52	A	78	VAL	0	-0.054	-0.036	31.824	0.064	0.064	0.000	0.000	0.000	0.000
53	A	79	LEU	0	0.019	0.027	24.073	0.080	0.080	0.000	0.000	0.000	0.000
54	A	80	THR	0	-0.048	-0.016	28.356	-0.286	-0.286	0.000	0.000	0.000	0.000
55	A	81	ILE	0	0.019	0.018	22.701	0.340	0.340	0.000	0.000	0.000	0.000
56	A	82	ASN	0	0.015	-0.010	24.885	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	83	GLY	0	0.044	0.018	24.011	0.552	0.552	0.000	0.000	0.000	0.000
58	A	84	SER	0	-0.060	-0.057	25.098	0.194	0.194	0.000	0.000	0.000	0.000
59	A	85	ASP	-1	-0.870	-0.955	22.758	12.906	12.906	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.785	-0.842	23.024	11.846	11.846	0.000	0.000	0.000	0.000
61	A	87	GLY	0	0.010	0.022	20.713	0.188	0.188	0.000	0.000	0.000	0.000
62	A	88	PHE	0	-0.037	-0.027	21.081	-0.398	-0.398	0.000	0.000	0.000	0.000
63	A	89	ASP	-1	-0.743	-0.859	22.741	11.164	11.164	0.000	0.000	0.000	0.000
64	A	90	GLY	0	0.000	0.005	25.455	-0.416	-0.416	0.000	0.000	0.000	0.000
65	A	91	MET	0	-0.040	-0.034	27.018	-0.238	-0.238	0.000	0.000	0.000	0.000
66	A	92	ARG	1	0.756	0.861	25.649	-11.727	-11.727	0.000	0.000	0.000	0.000
67	A	93	ILE	0	-0.006	-0.005	20.562	0.288	0.288	0.000	0.000	0.000	0.000
68	A	94	GLY	0	-0.014	-0.008	22.895	-0.321	-0.321	0.000	0.000	0.000	0.000
69	A	95	LEU	0	-0.025	-0.034	19.096	0.685	0.685	0.000	0.000	0.000	0.000
70	A	96	CYS	0	-0.065	-0.034	18.786	1.216	1.216	0.000	0.000	0.000	0.000
71	A	97	GLY	0	0.052	0.049	20.118	0.046	0.046	0.000	0.000	0.000	0.000
72	A	98	PHE	0	-0.080	-0.029	14.750	0.114	0.114	0.000	0.000	0.000	0.000
73	A	99	ASP	-1	-0.843	-0.908	13.087	20.420	20.420	0.000	0.000	0.000	0.000
74	A	100	ASN	0	-0.053	-0.070	10.012	3.972	3.972	0.000	0.000	0.000	0.000
75	A	101	PRO	0	0.011	0.021	8.258	-1.486	-1.486	0.000	0.000	0.000	0.000
76	A	102	MET	0	-0.033	-0.021	6.885	0.455	0.455	0.000	0.000	0.000	0.000
77	A	103	ARG	1	0.801	0.877	10.277	-21.486	-21.486	0.000	0.000	0.000	0.000
78	A	104	ASP	-1	-0.739	-0.832	13.481	18.843	18.843	0.000	0.000	0.000	0.000
79	A	105	GLN	0	0.019	-0.022	15.712	-0.212	-0.212	0.000	0.000	0.000	0.000
80	A	106	LYS	1	0.863	0.916	19.223	-13.926	-13.926	0.000	0.000	0.000	0.000
81	A	107	THR	0	-0.026	-0.043	15.648	-0.952	-0.952	0.000	0.000	0.000	0.000
82	A	108	ASP	-1	-0.846	-0.896	18.581	14.973	14.973	0.000	0.000	0.000	0.000
83	A	109	GLU	-1	-0.807	-0.878	20.076	12.703	12.703	0.000	0.000	0.000	0.000
84	A	110	MET	0	-0.077	-0.045	21.382	-0.830	-0.830	0.000	0.000	0.000	0.000
85	A	111	LYS	1	0.856	0.900	16.726	-18.447	-18.447	0.000	0.000	0.000	0.000
86	A	112	ARG	1	0.868	0.922	22.225	-14.374	-14.374	0.000	0.000	0.000	0.000
87	A	113	VAL	0	-0.029	-0.008	25.368	-0.588	-0.588	0.000	0.000	0.000	0.000
88	A	114	ILE	0	-0.002	0.033	21.580	-0.372	-0.372	0.000	0.000	0.000	0.000
89	A	115	GLY	0	0.008	0.007	26.213	-0.395	-0.395	0.000	0.000	0.000	0.000
90	A	116	GLN	0	-0.005	-0.028	28.440	0.168	0.168	0.000	0.000	0.000	0.000
91	A	117	GLY	0	0.005	0.013	27.470	0.011	0.011	0.000	0.000	0.000	0.000
92	A	118	VAL	0	0.013	-0.006	26.641	-0.410	-0.410	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.910	0.963	28.860	-9.438	-9.438	0.000	0.000	0.000	0.000
94	A	120	ILE	0	-0.001	-0.008	25.789	-0.148	-0.148	0.000	0.000	0.000	0.000
95	A	121	LYS	1	0.966	0.977	30.030	-8.416	-8.416	0.000	0.000	0.000	0.000
96	A	122	MET	0	-0.011	0.038	29.753	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	123	ASP	-1	-0.864	-0.929	32.812	8.227	8.227	0.000	0.000	0.000	0.000
98	A	124	ASP	-1	-0.841	-0.934	36.023	7.942	7.942	0.000	0.000	0.000	0.000
99	A	125	ALA	0	-0.071	-0.031	38.354	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	126	GLY	0	0.052	0.027	34.026	0.056	0.056	0.000	0.000	0.000	0.000
101	A	127	ASN	0	-0.094	-0.062	32.851	0.304	0.304	0.000	0.000	0.000	0.000
102	A	128	ILE	0	0.018	0.021	27.427	0.057	0.057	0.000	0.000	0.000	0.000
103	A	129	LEU	0	-0.035	-0.033	31.565	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	130	ILE	0	-0.002	-0.007	27.794	0.308	0.308	0.000	0.000	0.000	0.000
105	A	131	ARG	1	0.858	0.919	31.801	-8.553	-8.553	0.000	0.000	0.000	0.000
106	A	132	ARG	1	0.839	0.932	31.424	-9.360	-9.360	0.000	0.000	0.000	0.000
107	A	133	TYR	0	0.053	0.011	31.865	-0.231	-0.231	0.000	0.000	0.000	0.000
108	A	134	ALA	0	-0.048	0.004	29.588	-0.182	-0.182	0.000	0.000	0.000	0.000
109	A	135	LYS	1	1.013	0.999	31.690	-9.170	-9.170	0.000	0.000	0.000	0.000
110	A	136	SER	0	-0.040	-0.030	28.549	-0.206	-0.206	0.000	0.000	0.000	0.000
111	A	137	ASN	0	0.018	-0.002	29.301	-0.376	-0.376	0.000	0.000	0.000	0.000
112	A	138	VAL	0	0.023	0.009	26.032	0.395	0.395	0.000	0.000	0.000	0.000
113	A	139	TYR	0	-0.027	-0.011	25.332	-0.440	-0.440	0.000	0.000	0.000	0.000
114	A	140	VAL	0	0.028	0.028	25.306	0.469	0.469	0.000	0.000	0.000	0.000
115	A	141	LYS	1	0.894	0.954	22.422	-12.573	-12.573	0.000	0.000	0.000	0.000
116	A	142	SER	0	0.016	0.001	24.400	0.021	0.021	0.000	0.000	0.000	0.000
117	A	143	THR	0	-0.010	-0.011	20.971	0.304	0.304	0.000	0.000	0.000	0.000
118	A	144	ALA	0	-0.019	0.014	21.950	0.267	0.267	0.000	0.000	0.000	0.000
119	A	145	SER	0	0.008	-0.007	20.839	0.695	0.695	0.000	0.000	0.000	0.000
120	A	146	SER	0	-0.058	-0.057	22.026	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	147	PRO	0	0.033	-0.003	25.018	-0.138	-0.138	0.000	0.000	0.000	0.000
122	A	148	ASN	0	-0.033	-0.015	27.613	0.040	0.040	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.784	-0.839	24.919	11.708	11.708	0.000	0.000	0.000	0.000
124	A	150	GLU	-1	-0.796	-0.885	29.242	8.587	8.587	0.000	0.000	0.000	0.000
125	A	151	THR	0	0.017	0.020	28.492	0.253	0.253	0.000	0.000	0.000	0.000
126	A	152	SER	0	0.024	-0.023	28.331	-0.347	-0.347	0.000	0.000	0.000	0.000
127	A	153	ILE	0	0.056	0.062	27.073	-0.142	-0.142	0.000	0.000	0.000	0.000
128	A	154	GLY	0	0.065	0.047	31.167	-0.294	-0.294	0.000	0.000	0.000	0.000
129	A	155	ALA	0	-0.003	-0.023	34.534	0.087	0.087	0.000	0.000	0.000	0.000
130	A	156	GLU	-1	-0.917	-0.971	37.022	8.034	8.034	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.011	0.010	30.632	0.016	0.016	0.000	0.000	0.000	0.000
132	A	158	LEU	0	-0.030	-0.015	31.635	0.055	0.055	0.000	0.000	0.000	0.000
133	A	159	LYS	1	0.908	0.956	34.291	-7.673	-7.673	0.000	0.000	0.000	0.000
134	A	160	LEU	0	-0.017	0.015	34.017	-0.158	-0.158	0.000	0.000	0.000	0.000
135	A	161	PRO	0	0.043	-0.003	34.158	0.225	0.225	0.000	0.000	0.000	0.000
136	A	162	ASN	0	-0.037	-0.005	28.139	0.315	0.315	0.000	0.000	0.000	0.000
137	A	163	GLN	0	-0.031	-0.020	28.205	0.162	0.162	0.000	0.000	0.000	0.000
138	A	164	ALA	0	0.001	0.005	29.763	0.340	0.340	0.000	0.000	0.000	0.000
139	A	165	LEU	0	0.018	0.011	29.619	-0.348	-0.348	0.000	0.000	0.000	0.000
140	A	166	GLU	-1	-0.778	-0.879	32.648	7.958	7.958	0.000	0.000	0.000	0.000
141	A	167	SER	0	-0.010	-0.022	35.627	0.180	0.180	0.000	0.000	0.000	0.000
142	A	168	GLU	-1	-0.871	-0.924	35.962	8.179	8.179	0.000	0.000	0.000	0.000
143	A	169	LYS	1	0.829	0.917	37.102	-7.976	-7.976	0.000	0.000	0.000	0.000
144	A	170	ILE	0	-0.050	-0.027	36.178	0.259	0.259	0.000	0.000	0.000	0.000
145	A	171	VAL	0	0.037	0.028	33.347	-0.151	-0.151	0.000	0.000	0.000	0.000
146	A	172	LYS	1	0.883	0.937	34.071	-8.071	-8.071	0.000	0.000	0.000	0.000
147	A	173	LEU	0	0.006	0.000	26.135	0.015	0.015	0.000	0.000	0.000	0.000
148	A	174	PHE	0	0.013	0.000	28.379	0.155	0.155	0.000	0.000	0.000	0.000
149	A	175	ASP	-1	-0.872	-0.948	30.799	8.127	8.127	0.000	0.000	0.000	0.000
150	A	176	MET	0	0.068	0.037	32.073	0.088	0.088	0.000	0.000	0.000	0.000
151	A	177	LYS	1	0.967	0.990	34.916	-7.550	-7.550	0.000	0.000	0.000	0.000
152	A	178	LYS	1	0.809	0.902	34.018	-9.112	-9.112	0.000	0.000	0.000	0.000
153	A	179	PHE	0	0.041	0.024	28.623	-0.072	-0.072	0.000	0.000	0.000	0.000
154	A	180	GLN	0	0.045	0.020	33.502	0.053	0.053	0.000	0.000	0.000	0.000
155	A	181	SER	0	-0.079	-0.044	36.192	-0.204	-0.204	0.000	0.000	0.000	0.000
156	A	182	ASN	0	-0.010	-0.011	32.238	-0.396	-0.396	0.000	0.000	0.000	0.000
157	A	183	VAL	0	0.033	0.024	32.128	0.009	0.009	0.000	0.000	0.000	0.000
158	A	184	ASN	0	-0.064	-0.038	34.524	-0.220	-0.220	0.000	0.000	0.000	0.000
159	A	185	ARG	1	0.894	0.917	36.824	-8.236	-8.236	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.751	-0.863	31.734	9.207	9.207	0.000	0.000	0.000	0.000
161	A	187	LEU	0	-0.051	-0.017	35.109	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	188	ARG	1	0.859	0.926	36.612	-7.574	-7.574	0.000	0.000	0.000	0.000
163	A	189	ARG	1	0.755	0.857	33.967	-8.805	-8.805	0.000	0.000	0.000	0.000
164	A	190	ALA	0	0.023	0.007	37.928	0.012	0.012	0.000	0.000	0.000	0.000
165	A	191	TYR	0	-0.027	-0.018	33.398	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	192	PRO	0	-0.019	0.014	33.080	0.244	0.244	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.786	-0.869	26.860	11.236	11.236	0.000	0.000	0.000	0.000
168	A	194	ARG	1	0.883	0.910	25.194	-10.934	-10.934	0.000	0.000	0.000	0.000
169	A	195	ARG	1	0.890	0.912	22.454	-11.576	-11.576	0.000	0.000	0.000	0.000
170	A	196	ARG	1	0.890	0.948	24.416	-10.329	-10.329	0.000	0.000	0.000	0.000
171	A	197	LEU	0	-0.022	0.001	26.680	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	198	GLU	-1	-0.796	-0.898	22.924	12.262	12.262	0.000	0.000	0.000	0.000
173	A	199	THR	0	-0.011	-0.008	21.257	0.177	0.177	0.000	0.000	0.000	0.000
174	A	200	GLN	0	-0.004	0.007	23.339	-0.158	-0.158	0.000	0.000	0.000	0.000
175	A	201	CYS	0	-0.050	0.000	24.174	-0.402	-0.402	0.000	0.000	0.000	0.000
176	A	202	LEU	0	-0.026	0.005	19.090	0.290	0.290	0.000	0.000	0.000	0.000
177	A	203	SER	0	-0.024	-0.018	22.795	-0.625	-0.625	0.000	0.000	0.000	0.000
178	A	204	ALA	0	0.043	0.030	20.514	0.589	0.589	0.000	0.000	0.000	0.000
179	A	205	VAL	0	-0.025	-0.010	21.524	-0.691	-0.691	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.029	0.015	21.342	0.703	0.703	0.000	0.000	0.000	0.000
181	A	207	PHE	0	0.018	-0.005	21.659	-0.915	-0.915	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.009	0.021	23.069	0.382	0.382	0.000	0.000	0.000	0.000
183	A	209	LYS	1	0.794	0.855	22.837	-13.535	-13.535	0.000	0.000	0.000	0.000
184	A	210	SER	0	0.006	0.010	22.813	0.369	0.369	0.000	0.000	0.000	0.000
185	A	211	GLU	-1	-0.818	-0.893	20.097	13.586	13.586	0.000	0.000	0.000	0.000
186	A	212	ASN	0	-0.038	-0.035	22.744	-0.245	-0.245	0.000	0.000	0.000	0.000
187	A	213	ASP	-1	-0.818	-0.898	17.470	16.719	16.719	0.000	0.000	0.000	0.000
188	A	214	ILE	0	0.013	-0.008	16.646	0.161	0.161	0.000	0.000	0.000	0.000
189	A	215	LEU	0	-0.033	-0.018	12.365	0.653	0.653	0.000	0.000	0.000	0.000
190	A	216	GLU	-1	-0.887	-0.944	14.148	17.544	17.544	0.000	0.000	0.000	0.000
191	A	217	CYS	0	-0.104	-0.028	16.765	-0.921	-0.921	0.000	0.000	0.000	0.000
192	A	218	PRO	0	0.024	0.008	16.486	1.005	1.005	0.000	0.000	0.000	0.000
193	A	219	ILE	0	0.004	0.001	16.602	0.849	0.849	0.000	0.000	0.000	0.000
194	A	220	TRP	0	-0.047	-0.028	14.125	-1.859	-1.859	0.000	0.000	0.000	0.000
195	A	221	VAL	0	0.002	0.011	17.205	0.806	0.806	0.000	0.000	0.000	0.000
196	A	222	LEU	0	-0.005	0.001	16.195	-0.631	-0.631	0.000	0.000	0.000	0.000
197	A	223	ILE	0	-0.019	-0.018	18.784	0.114	0.114	0.000	0.000	0.000	0.000
198	A	224	VAL	0	0.003	0.003	19.076	-0.225	-0.225	0.000	0.000	0.000	0.000
199	A	225	ASN	0	0.033	0.014	22.129	-0.233	-0.233	0.000	0.000	0.000	0.000
200	A	226	VAL	0	0.062	0.015	23.957	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	227	VAL	0	0.091	0.041	26.288	-0.212	-0.212	0.000	0.000	0.000	0.000
202	A	228	ALA	0	-0.039	-0.014	27.871	-0.241	-0.241	0.000	0.000	0.000	0.000
203	A	229	MET	0	-0.036	-0.032	21.825	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	230	ASP	-1	-0.856	-0.927	27.277	9.565	9.565	0.000	0.000	0.000	0.000
205	A	231	MET	0	-0.032	-0.022	29.934	-0.296	-0.296	0.000	0.000	0.000	0.000
206	A	232	LEU	0	-0.024	0.003	27.078	-0.226	-0.226	0.000	0.000	0.000	0.000
207	A	233	LYS	1	0.865	0.949	26.399	-10.915	-10.915	0.000	0.000	0.000	0.000
208	A	234	SER	0	0.015	0.018	30.411	-0.231	-0.231	0.000	0.000	0.000	0.000
209	A	235	LYS	1	0.829	0.913	33.207	-8.587	-8.587	0.000	0.000	0.000	0.000
210	A	236	LEU	0	-0.002	0.013	32.034	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLU)