FMO DATABASE

FMODB ID: JQMR9

Calculation Name: 3RGC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RGC

Chain ID: A

ChEMBL ID:

UniProt ID: Q0P8W8

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2968072.674342
FMO2-HF: Nuclear repulsion	2868243.259367
FMO2-HF: Total energy	-99829.414975
FMO2-MP2: Total energy	-100123.782671

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:21:ASN)

Summations of interaction energy for fragment #1(A:21:ASN)

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.
-7.355	-3.867	8.178	-4.879	-6.787	-0.016

Interaction energy analysis for fragmet #1(A:21:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.020

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	23	ILE	0	0.006	0.005	3.764	-1.042	0.897	-0.029	-1.004	-0.906	0.000
4	A	24	ALA	0	-0.023	-0.007	6.848	-0.092	-0.092	0.000	0.000	0.000	0.000
5	A	25	VAL	0	-0.012	-0.020	8.227	-0.049	-0.049	0.000	0.000	0.000	0.000
6	A	26	VAL	0	-0.012	0.013	11.226	0.070	0.070	0.000	0.000	0.000	0.000
7	A	27	VAL	0	0.023	0.004	13.507	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	28	ASP	-1	-0.904	-0.968	16.226	0.045	0.045	0.000	0.000	0.000	0.000
9	A	29	LYS	1	0.944	0.966	15.788	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	30	GLU	-1	-0.875	-0.950	13.470	0.093	0.093	0.000	0.000	0.000	0.000
11	A	31	PRO	0	-0.039	-0.010	8.356	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	32	ILE	0	0.007	0.014	8.896	0.025	0.025	0.000	0.000	0.000	0.000
13	A	33	THR	0	-0.022	-0.010	3.754	-0.038	0.555	0.019	-0.212	-0.399	0.001
14	A	34	THR	0	0.046	-0.006	2.042	-1.046	-1.914	6.317	-2.396	-3.053	-0.018
15	A	35	TYR	0	0.013	0.020	2.459	-3.952	-2.423	1.865	-1.198	-2.197	0.001
16	A	36	ASP	-1	-0.788	-0.895	4.167	-0.181	0.048	0.007	-0.068	-0.167	0.000
17	A	37	ILE	0	-0.011	-0.022	7.175	-0.373	-0.373	0.000	0.000	0.000	0.000
18	A	38	ASP	-1	-0.822	-0.911	4.895	-3.771	-3.705	-0.001	-0.001	-0.065	0.000
19	A	39	GLN	0	0.002	0.001	7.917	0.089	0.089	0.000	0.000	0.000	0.000
20	A	40	THR	0	-0.015	-0.015	9.506	0.100	0.100	0.000	0.000	0.000	0.000
21	A	41	MET	0	-0.050	-0.002	9.548	0.035	0.035	0.000	0.000	0.000	0.000
22	A	42	LYS	1	0.877	0.961	12.020	0.554	0.554	0.000	0.000	0.000	0.000
23	A	43	ALA	0	-0.052	-0.030	13.873	0.058	0.058	0.000	0.000	0.000	0.000
24	A	44	LEU	0	0.022	0.015	16.035	0.048	0.048	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.915	0.976	16.825	0.399	0.399	0.000	0.000	0.000	0.000
26	A	46	ILE	0	-0.032	-0.010	15.789	0.041	0.041	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.821	-0.924	15.536	-0.428	-0.428	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.886	0.903	7.529	1.581	1.581	0.000	0.000	0.000	0.000
29	A	49	ASN	0	0.041	0.005	13.546	0.037	0.037	0.000	0.000	0.000	0.000
30	A	50	LYS	1	0.969	1.017	16.270	0.267	0.267	0.000	0.000	0.000	0.000
31	A	51	ALA	0	-0.006	-0.022	12.681	0.038	0.038	0.000	0.000	0.000	0.000
32	A	52	LEU	0	0.012	0.010	11.683	0.062	0.062	0.000	0.000	0.000	0.000
33	A	53	GLY	0	0.009	0.000	13.835	0.056	0.056	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.042	-0.026	16.107	0.027	0.027	0.000	0.000	0.000	0.000
35	A	55	LEU	0	0.034	0.020	10.508	0.020	0.020	0.000	0.000	0.000	0.000
36	A	56	ILE	0	0.026	0.003	14.574	0.037	0.037	0.000	0.000	0.000	0.000
37	A	57	ASN	0	-0.020	-0.006	16.506	0.022	0.022	0.000	0.000	0.000	0.000
38	A	58	GLU	-1	-0.905	-0.944	14.787	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	59	LYS	1	0.913	0.953	11.379	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	60	MET	0	-0.033	0.001	16.706	0.008	0.008	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.795	-0.826	20.324	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	62	ILE	0	0.028	0.011	15.799	0.005	0.005	0.000	0.000	0.000	0.000
43	A	63	SER	0	-0.035	-0.033	19.765	0.003	0.003	0.000	0.000	0.000	0.000
44	A	64	GLN	0	0.076	0.051	21.143	0.001	0.001	0.000	0.000	0.000	0.000
45	A	65	MET	0	-0.022	-0.003	21.923	0.002	0.002	0.000	0.000	0.000	0.000
46	A	66	LYS	1	0.855	0.970	18.837	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	67	GLN	0	-0.032	-0.015	23.737	0.001	0.001	0.000	0.000	0.000	0.000
48	A	68	LEU	0	-0.094	-0.038	27.411	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	69	GLY	0	0.002	0.009	28.359	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	70	ILE	0	-0.082	-0.036	26.298	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	71	VAL	0	0.026	0.000	25.815	0.003	0.003	0.000	0.000	0.000	0.000
52	A	72	VAL	0	0.007	0.011	26.267	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	73	ASN	0	-0.006	-0.005	26.710	0.001	0.001	0.000	0.000	0.000	0.000
54	A	74	ASP	-1	-0.811	-0.929	26.710	0.010	0.010	0.000	0.000	0.000	0.000
55	A	75	LEU	0	0.016	0.024	29.239	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	76	GLU	-1	-0.852	-0.936	31.390	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	77	LEU	0	-0.044	-0.021	25.902	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	78	ASP	-1	-0.854	-0.951	30.050	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	79	ASP	-1	-0.881	-0.920	32.238	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	80	ALA	0	0.026	0.004	31.514	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.018	-0.005	28.168	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	82	ASN	0	0.013	0.000	32.616	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	83	LYS	1	0.846	0.914	36.053	0.010	0.010	0.000	0.000	0.000	0.000
64	A	84	MET	0	-0.021	0.012	32.381	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	85	LEU	0	-0.040	-0.036	33.211	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	86	ALA	0	-0.012	0.002	36.612	0.000	0.000	0.000	0.000	0.000	0.000
67	A	87	GLN	0	0.024	0.010	38.496	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	88	ASN	0	-0.079	-0.043	36.136	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	89	LYS	1	0.878	0.941	39.455	0.024	0.024	0.000	0.000	0.000	0.000
70	A	90	THR	0	0.032	0.028	36.203	0.001	0.001	0.000	0.000	0.000	0.000
71	A	91	THR	0	0.025	0.009	37.673	0.003	0.003	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.096	0.049	31.400	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	93	ASN	0	0.019	-0.010	33.438	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	94	ALA	0	0.002	0.006	34.542	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	95	PHE	0	0.005	-0.008	29.134	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	96	LYS	1	0.913	0.965	28.699	0.012	0.012	0.000	0.000	0.000	0.000
77	A	97	ALA	0	-0.021	-0.014	30.096	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	98	ASN	0	-0.042	-0.022	31.787	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	99	LEU	0	0.023	0.026	26.727	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	100	LYS	1	0.940	1.000	27.049	0.034	0.034	0.000	0.000	0.000	0.000
81	A	101	SER	0	0.006	-0.018	26.249	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.889	0.937	21.976	0.139	0.139	0.000	0.000	0.000	0.000
83	A	103	ASN	0	-0.015	0.001	20.795	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	104	GLN	0	0.035	-0.002	20.425	0.019	0.019	0.000	0.000	0.000	0.000
85	A	105	SER	0	0.028	0.035	21.345	0.011	0.011	0.000	0.000	0.000	0.000
86	A	106	TYR	0	0.058	0.014	23.528	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	107	GLU	-1	-0.855	-0.934	21.189	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	108	GLN	0	-0.002	-0.004	17.504	0.000	0.000	0.000	0.000	0.000	0.000
89	A	109	PHE	0	0.050	0.028	20.581	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	110	ARG	1	0.904	0.963	23.858	0.001	0.001	0.000	0.000	0.000	0.000
91	A	111	THR	0	-0.038	-0.029	19.390	0.000	0.000	0.000	0.000	0.000	0.000
92	A	112	ASN	0	0.036	0.003	19.245	0.008	0.008	0.000	0.000	0.000	0.000
93	A	113	PHE	0	0.019	0.029	21.712	0.000	0.000	0.000	0.000	0.000	0.000
94	A	114	LYS	1	0.900	0.953	22.367	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.899	0.954	17.967	0.007	0.007	0.000	0.000	0.000	0.000
96	A	116	ASP	-1	-0.890	-0.936	22.303	-0.060	-0.060	0.000	0.000	0.000	0.000
97	A	117	LEU	0	-0.043	-0.017	24.995	0.000	0.000	0.000	0.000	0.000	0.000
98	A	118	GLU	-1	-0.849	-0.954	21.913	0.000	0.000	0.000	0.000	0.000	0.000
99	A	119	LYS	1	0.965	0.997	23.297	0.068	0.068	0.000	0.000	0.000	0.000
100	A	120	ARG	1	0.894	0.943	25.355	0.037	0.037	0.000	0.000	0.000	0.000
101	A	121	LYS	1	0.943	0.961	28.798	0.008	0.008	0.000	0.000	0.000	0.000
102	A	122	LEU	0	-0.019	0.013	24.278	0.002	0.002	0.000	0.000	0.000	0.000
103	A	123	TYR	0	-0.096	-0.149	24.015	0.000	0.000	0.000	0.000	0.000	0.000
104	A	124	GLU	-1	-0.960	-0.965	29.953	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.963	0.987	31.288	0.008	0.008	0.000	0.000	0.000	0.000
106	A	126	ILE	0	0.005	0.006	27.872	0.001	0.001	0.000	0.000	0.000	0.000
107	A	127	ALA	0	0.014	-0.004	32.311	0.000	0.000	0.000	0.000	0.000	0.000
108	A	128	SER	0	-0.117	-0.052	34.981	0.001	0.001	0.000	0.000	0.000	0.000
109	A	129	MET	0	-0.034	-0.019	32.128	0.002	0.002	0.000	0.000	0.000	0.000
110	A	130	ALA	0	-0.026	0.004	37.227	0.000	0.000	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.885	0.937	38.690	0.020	0.020	0.000	0.000	0.000	0.000
112	A	132	THR	0	-0.041	-0.021	40.446	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.742	-0.861	43.057	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	134	PHE	0	-0.031	-0.023	42.948	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	135	SER	0	-0.017	0.004	47.867	0.000	0.000	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.793	-0.898	50.841	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	137	ASP	-1	-0.951	-0.970	53.290	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	138	GLY	0	-0.011	-0.002	49.838	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	139	ALA	0	0.002	0.000	48.901	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	140	LYS	1	0.941	0.963	49.950	0.023	0.023	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.959	0.992	50.567	0.028	0.028	0.000	0.000	0.000	0.000
122	A	142	PHE	0	0.025	0.019	43.110	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	143	PHE	0	0.005	-0.026	48.311	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	144	GLU	-1	-0.983	-0.989	50.490	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	145	GLN	0	-0.065	-0.024	47.355	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	146	ASN	0	-0.031	-0.028	44.536	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.978	0.995	47.658	0.034	0.034	0.000	0.000	0.000	0.000
128	A	148	ASP	-1	-0.950	-0.963	46.869	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.894	0.955	42.253	0.057	0.057	0.000	0.000	0.000	0.000
130	A	150	PHE	0	-0.025	-0.004	46.094	0.000	0.000	0.000	0.000	0.000	0.000
131	A	151	THR	0	-0.013	-0.004	49.392	0.001	0.001	0.000	0.000	0.000	0.000
132	A	152	PHE	0	0.022	-0.013	51.990	0.001	0.001	0.000	0.000	0.000	0.000
133	A	153	TYR	0	0.031	0.013	51.919	0.000	0.000	0.000	0.000	0.000	0.000
134	A	154	THR	0	-0.004	-0.001	56.874	0.000	0.000	0.000	0.000	0.000	0.000
135	A	155	GLN	0	-0.083	-0.028	59.337	0.001	0.001	0.000	0.000	0.000	0.000
136	A	156	ILE	0	0.066	0.025	53.854	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	157	ASN	0	-0.071	-0.019	56.363	0.000	0.000	0.000	0.000	0.000	0.000
138	A	158	ALA	0	0.083	0.042	53.355	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	159	ASN	0	-0.061	-0.026	51.831	0.003	0.003	0.000	0.000	0.000	0.000
140	A	160	ILE	0	0.038	0.018	52.565	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	161	TYR	0	-0.028	-0.015	49.732	0.000	0.000	0.000	0.000	0.000	0.000
142	A	162	LEU	0	0.033	0.013	52.116	0.000	0.000	0.000	0.000	0.000	0.000
143	A	163	SER	0	0.002	0.001	50.100	0.001	0.001	0.000	0.000	0.000	0.000
144	A	164	ASN	0	-0.013	0.009	52.674	0.000	0.000	0.000	0.000	0.000	0.000
145	A	165	ASN	0	0.013	-0.006	47.046	0.001	0.001	0.000	0.000	0.000	0.000
146	A	166	PRO	0	0.065	0.020	46.117	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	167	GLN	0	0.029	0.014	41.953	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	168	THR	0	-0.083	-0.048	43.841	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	169	LEU	0	0.012	0.026	45.480	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	170	GLU	-1	-0.780	-0.864	40.284	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	171	ASN	0	0.000	0.017	40.556	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	172	ILE	0	-0.063	-0.023	41.627	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	173	LYS	1	0.921	0.979	38.801	0.039	0.039	0.000	0.000	0.000	0.000
154	A	174	ASN	0	-0.048	-0.037	37.208	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	175	THR	0	-0.089	-0.061	38.397	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	176	LYS	1	0.959	0.985	37.900	0.053	0.053	0.000	0.000	0.000	0.000
157	A	177	LYS	1	0.854	0.939	42.932	0.032	0.032	0.000	0.000	0.000	0.000
158	A	178	THR	0	-0.004	-0.009	44.636	0.002	0.002	0.000	0.000	0.000	0.000
159	A	179	ILE	0	-0.039	0.008	46.582	0.001	0.001	0.000	0.000	0.000	0.000
160	A	180	LEU	0	0.095	0.020	49.580	0.001	0.001	0.000	0.000	0.000	0.000
161	A	181	LYS	1	0.942	0.949	52.107	0.025	0.025	0.000	0.000	0.000	0.000
162	A	182	PRO	0	-0.001	0.026	52.960	0.001	0.001	0.000	0.000	0.000	0.000
163	A	183	GLN	0	-0.021	-0.017	54.976	0.000	0.000	0.000	0.000	0.000	0.000
164	A	184	ASN	0	-0.030	-0.020	56.581	0.000	0.000	0.000	0.000	0.000	0.000
165	A	185	ALA	0	0.039	0.025	57.791	0.001	0.001	0.000	0.000	0.000	0.000
166	A	186	SER	0	0.003	-0.006	58.521	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	187	LEU	0	-0.005	0.006	56.397	0.001	0.001	0.000	0.000	0.000	0.000
168	A	188	ASN	0	0.092	0.024	60.282	0.000	0.000	0.000	0.000	0.000	0.000
169	A	189	THR	0	0.028	-0.012	61.839	0.000	0.000	0.000	0.000	0.000	0.000
170	A	190	SER	0	-0.088	-0.020	63.384	0.001	0.001	0.000	0.000	0.000	0.000
171	A	191	ASN	0	-0.015	0.003	62.574	0.001	0.001	0.000	0.000	0.000	0.000
172	A	192	ALA	0	-0.014	-0.011	59.127	0.000	0.000	0.000	0.000	0.000	0.000
173	A	193	ASP	-1	-0.830	-0.907	58.212	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	194	PRO	0	0.030	0.000	58.339	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	195	ARG	1	0.845	0.925	54.796	0.024	0.024	0.000	0.000	0.000	0.000
176	A	196	LEU	0	0.025	0.022	53.192	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	197	LEU	0	0.014	0.007	53.756	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	198	GLY	0	0.031	0.042	53.751	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	199	LEU	0	0.029	0.015	48.228	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	200	LEU	0	-0.037	-0.041	49.525	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	201	SER	0	-0.023	-0.023	50.714	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	202	GLN	0	-0.040	-0.021	46.807	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	203	ILE	0	-0.071	-0.018	45.629	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	204	PRO	0	-0.010	0.002	43.089	0.000	0.000	0.000	0.000	0.000	0.000
185	A	205	VAL	0	0.049	0.028	46.379	0.001	0.001	0.000	0.000	0.000	0.000
186	A	206	GLY	0	-0.024	-0.022	46.381	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	207	SER	0	-0.060	-0.035	43.301	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	208	PHE	0	-0.002	-0.018	43.758	0.002	0.002	0.000	0.000	0.000	0.000
189	A	209	SER	0	0.009	0.004	44.435	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	210	PRO	0	0.013	-0.007	43.694	0.000	0.000	0.000	0.000	0.000	0.000
191	A	211	VAL	0	0.028	0.038	44.480	0.001	0.001	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.008	0.005	46.553	0.001	0.001	0.000	0.000	0.000	0.000
193	A	213	ASN	0	-0.043	-0.041	49.665	0.001	0.001	0.000	0.000	0.000	0.000
194	A	214	GLY	0	-0.033	0.078	52.348	0.000	0.000	0.000	0.000	0.000	0.000
195	A	215	LYS	1	1.006	0.914	54.418	0.017	0.017	0.000	0.000	0.000	0.000
196	A	216	ASN	0	0.014	0.003	49.323	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	217	GLY	0	0.110	0.013	50.954	0.001	0.001	0.000	0.000	0.000	0.000
198	A	218	TYR	0	-0.104	-0.037	51.054	0.000	0.000	0.000	0.000	0.000	0.000
199	A	219	GLU	-1	-0.835	-0.916	45.495	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	220	LEU	0	0.011	0.001	49.067	0.001	0.001	0.000	0.000	0.000	0.000
201	A	221	TYR	0	-0.042	-0.016	47.149	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	222	GLU	-1	-0.780	-0.909	48.890	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	223	VAL	0	-0.037	-0.011	50.010	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	224	LYS	1	0.792	0.885	52.639	0.035	0.035	0.000	0.000	0.000	0.000
205	A	225	SER	0	0.152	0.068	53.000	0.001	0.001	0.000	0.000	0.000	0.000
206	A	226	LYS	1	0.805	0.931	53.539	0.041	0.041	0.000	0.000	0.000	0.000
207	A	227	ASP	-1	-0.809	-0.922	57.162	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	228	GLY	0	0.041	0.025	58.760	0.000	0.000	0.000	0.000	0.000	0.000
209	A	229	THR	0	-0.064	-0.023	55.731	0.000	0.000	0.000	0.000	0.000	0.000
210	A	230	GLN	0	0.019	0.004	57.075	0.001	0.001	0.000	0.000	0.000	0.000
211	A	231	THR	0	-0.024	-0.014	56.039	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	232	PRO	0	-0.013	0.013	53.285	0.001	0.001	0.000	0.000	0.000	0.000
213	A	233	GLU	-1	-0.889	-0.950	56.527	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	234	TYR	0	-0.022	-0.055	51.831	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	235	GLU	-1	-0.824	-0.942	55.110	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	236	GLN	0	-0.063	-0.014	56.839	0.000	0.000	0.000	0.000	0.000	0.000
217	A	237	VAL	0	0.038	0.019	51.503	0.000	0.000	0.000	0.000	0.000	0.000
218	A	238	LYS	1	0.876	0.956	51.252	0.023	0.023	0.000	0.000	0.000	0.000
219	A	239	ASN	0	0.012	0.002	49.868	0.000	0.000	0.000	0.000	0.000	0.000
220	A	240	GLU	-1	-0.901	-0.948	47.285	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	241	VAL	0	-0.031	-0.007	46.386	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	242	LEU	0	0.023	0.014	46.581	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	243	ASN	0	0.007	-0.006	43.463	0.001	0.001	0.000	0.000	0.000	0.000
224	A	244	ALA	0	-0.002	0.005	42.242	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	245	TYR	0	-0.021	-0.016	41.991	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	246	VAL	0	0.002	-0.005	40.916	0.000	0.000	0.000	0.000	0.000	0.000
227	A	247	SER	0	-0.070	-0.051	38.142	0.000	0.000	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.922	-0.955	37.558	-0.053	-0.053	0.000	0.000	0.000	0.000
229	A	249	GLN	0	0.000	0.009	38.047	0.000	0.000	0.000	0.000	0.000	0.000
230	A	250	ARG	1	0.922	0.955	35.945	0.032	0.032	0.000	0.000	0.000	0.000
231	A	251	GLN	0	-0.011	-0.023	30.329	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	252	ASN	0	0.060	0.043	33.152	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	253	PHE	0	-0.009	0.016	34.196	0.000	0.000	0.000	0.000	0.000	0.000
234	A	254	ILE	0	-0.027	-0.026	29.220	0.002	0.002	0.000	0.000	0.000	0.000
235	A	255	GLN	0	-0.019	-0.005	27.283	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	256	ASP	-1	-0.845	-0.929	29.496	-0.056	-0.056	0.000	0.000	0.000	0.000
237	A	257	TYR	0	-0.151	-0.093	27.860	0.003	0.003	0.000	0.000	0.000	0.000
238	A	258	PHE	0	0.019	-0.021	23.532	0.005	0.005	0.000	0.000	0.000	0.000
239	A	259	ASP	-1	-0.848	-0.909	25.849	-0.082	-0.082	0.000	0.000	0.000	0.000
240	A	260	LYS	1	0.880	0.931	27.446	0.036	0.036	0.000	0.000	0.000	0.000
241	A	261	LEU	0	-0.035	-0.006	24.102	0.003	0.003	0.000	0.000	0.000	0.000
242	A	262	ARG	1	0.970	0.987	18.960	0.102	0.102	0.000	0.000	0.000	0.000
243	A	263	SER	0	-0.046	-0.025	23.269	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	264	LYS	1	0.875	0.943	25.563	0.033	0.033	0.000	0.000	0.000	0.000
245	A	265	ILE	0	-0.013	0.002	20.592	0.007	0.007	0.000	0.000	0.000	0.000
246	A	266	ASN	0	0.005	0.001	19.887	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	267	ILE	0	-0.033	-0.015	16.500	0.006	0.006	0.000	0.000	0.000	0.000
248	A	268	GLU	-1	-0.911	-0.943	15.583	0.072	0.072	0.000	0.000	0.000	0.000
249	A	269	TYR	0	0.013	-0.008	13.375	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	270	LEU	0	-0.008	0.005	8.889	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ASN)