FMO DATABASE

FMODB ID: 2JR1R

Calculation Name: 3RON-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RON

Chain ID: A

ChEMBL ID:

UniProt ID: P0A382

Base Structure: X-ray

Registration Date: 2023-06-22

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2244566.150305
FMO2-HF: Nuclear repulsion	2167472.884765
FMO2-HF: Total energy	-77093.265541
FMO2-MP2: Total energy	-77318.688064

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:38:ASN)

Summations of interaction energy for fragment #1(A:38: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.
-23.277	-11.173	5.471	-7.45	-10.12	0.003

Interaction energy analysis for fragmet #1(A:38:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.011

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	40	LEU	0	0.009	0.022	2.202	-13.032	-7.560	2.543	-3.906	-4.109	0.029
4	A	41	LEU	0	0.012	0.002	3.598	0.617	0.997	0.040	-0.140	-0.279	0.000
5	A	42	SER	0	-0.053	-0.029	4.591	-0.694	-0.579	-0.001	-0.004	-0.110	0.000
6	A	43	ILE	0	-0.019	-0.010	6.908	-0.479	-0.479	0.000	0.000	0.000	0.000
7	A	44	ASN	0	-0.018	-0.018	9.600	0.026	0.026	0.000	0.000	0.000	0.000
8	A	45	GLU	-1	-0.814	-0.909	12.095	0.157	0.157	0.000	0.000	0.000	0.000
9	A	46	ILE	0	-0.058	-0.035	11.776	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	47	ASP	-1	-0.841	-0.913	16.342	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	48	ASN	0	-0.042	-0.028	19.116	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	49	PRO	0	0.091	0.028	17.026	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	50	ASN	0	-0.024	0.015	16.576	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	51	TYR	0	0.032	-0.006	15.320	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	52	ILE	0	0.012	0.015	11.195	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	53	LEU	0	-0.023	-0.007	10.229	-0.160	-0.160	0.000	0.000	0.000	0.000
17	A	54	GLN	0	0.032	-0.004	10.108	-0.190	-0.190	0.000	0.000	0.000	0.000
18	A	55	ALA	0	0.060	0.030	9.514	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	56	ILE	0	-0.007	-0.001	5.228	-0.148	-0.148	0.000	0.000	0.000	0.000
20	A	57	MET	0	-0.040	-0.016	5.375	-1.182	-1.182	0.000	0.000	0.000	0.000
21	A	58	LEU	0	-0.002	-0.011	6.850	-0.202	-0.202	0.000	0.000	0.000	0.000
22	A	59	ALA	0	0.046	0.019	3.221	0.056	0.408	0.019	-0.100	-0.270	0.000
23	A	60	ASN	0	-0.057	-0.044	2.351	-10.434	-7.787	1.481	-1.777	-2.350	-0.022
24	A	61	ALA	0	0.001	0.022	3.641	1.653	1.680	0.003	0.063	-0.093	0.000
25	A	62	PHE	0	0.054	-0.007	5.852	0.483	0.483	0.000	0.000	0.000	0.000
26	A	63	GLN	0	0.074	0.053	2.511	2.423	5.266	1.389	-1.541	-2.690	-0.004
27	A	64	ASN	0	-0.084	-0.046	4.494	0.142	0.216	-0.001	-0.015	-0.057	0.000
28	A	65	ALA	0	-0.015	-0.014	7.656	-0.206	-0.206	0.000	0.000	0.000	0.000
29	A	66	LEU	0	-0.027	0.003	5.009	-0.321	-0.224	-0.001	-0.002	-0.094	0.000
30	A	67	VAL	0	-0.026	-0.015	9.317	-0.263	-0.263	0.000	0.000	0.000	0.000
31	A	68	PRO	0	0.026	0.009	12.430	0.075	0.075	0.000	0.000	0.000	0.000
32	A	69	THR	0	0.025	0.028	14.272	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	70	SER	0	0.006	-0.001	16.740	-0.053	-0.053	0.000	0.000	0.000	0.000
34	A	71	THR	0	0.085	0.026	19.946	0.007	0.007	0.000	0.000	0.000	0.000
35	A	72	ASP	-1	-0.946	-0.977	21.214	0.171	0.171	0.000	0.000	0.000	0.000
36	A	73	PHE	0	-0.076	-0.031	17.040	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	74	GLY	0	0.020	-0.001	19.246	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	75	ASP	-1	-0.937	-0.959	14.899	0.248	0.248	0.000	0.000	0.000	0.000
39	A	76	ALA	0	0.021	0.003	12.788	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	77	LEU	0	0.004	0.026	7.660	0.009	0.009	0.000	0.000	0.000	0.000
41	A	78	ARG	1	0.819	0.911	10.345	-0.621	-0.621	0.000	0.000	0.000	0.000
42	A	79	PHE	0	0.018	0.017	8.523	-0.099	-0.099	0.000	0.000	0.000	0.000
43	A	80	SER	0	0.023	0.019	10.157	-0.250	-0.250	0.000	0.000	0.000	0.000
44	A	81	MET	0	0.015	-0.007	13.049	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	82	PRO	0	0.015	-0.001	15.269	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	83	LYS	1	0.919	0.967	11.924	-0.512	-0.512	0.000	0.000	0.000	0.000
47	A	84	GLY	0	0.025	0.002	11.661	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	85	LEU	0	-0.024	-0.023	12.596	-0.100	-0.100	0.000	0.000	0.000	0.000
49	A	86	GLU	-1	-0.937	-0.964	15.250	0.203	0.203	0.000	0.000	0.000	0.000
50	A	87	ILE	0	-0.031	-0.019	9.166	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	88	ALA	0	0.011	0.012	12.676	-0.112	-0.112	0.000	0.000	0.000	0.000
52	A	89	ASN	0	-0.042	-0.019	13.757	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	90	THR	0	-0.089	-0.047	13.266	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	91	ILE	0	-0.060	-0.009	10.083	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	92	THR	0	-0.008	0.021	13.856	0.064	0.064	0.000	0.000	0.000	0.000
56	A	93	PRO	0	-0.013	-0.032	14.694	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	94	MET	0	0.032	0.018	16.594	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	95	GLY	0	0.021	0.017	16.863	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	96	ALA	0	-0.037	-0.021	17.771	0.014	0.014	0.000	0.000	0.000	0.000
60	A	97	VAL	0	0.007	0.006	15.952	0.008	0.008	0.000	0.000	0.000	0.000
61	A	98	VAL	0	-0.049	-0.023	18.265	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	99	SER	0	-0.037	-0.021	18.949	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	100	TYR	0	0.024	-0.004	18.141	0.023	0.023	0.000	0.000	0.000	0.000
64	A	101	VAL	0	-0.031	-0.010	17.969	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	102	ASP	-1	-0.802	-0.903	18.269	0.480	0.480	0.000	0.000	0.000	0.000
66	A	103	GLN	0	-0.020	0.001	20.232	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	104	ASN	0	0.031	0.016	21.264	0.054	0.054	0.000	0.000	0.000	0.000
68	A	105	VAL	0	0.000	0.007	22.825	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	106	THR	0	-0.017	-0.006	24.440	0.010	0.010	0.000	0.000	0.000	0.000
70	A	107	GLN	0	-0.036	-0.035	27.060	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	108	THR	0	0.026	0.005	29.037	0.003	0.003	0.000	0.000	0.000	0.000
72	A	109	ASN	0	-0.027	-0.021	31.819	0.001	0.001	0.000	0.000	0.000	0.000
73	A	110	ASN	0	0.023	0.025	30.479	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	111	GLN	0	0.018	0.007	29.761	0.005	0.005	0.000	0.000	0.000	0.000
75	A	112	VAL	0	0.034	0.026	23.500	0.012	0.012	0.000	0.000	0.000	0.000
76	A	113	SER	0	0.036	0.018	24.983	0.024	0.024	0.000	0.000	0.000	0.000
77	A	114	VAL	0	-0.013	0.007	26.335	0.008	0.008	0.000	0.000	0.000	0.000
78	A	115	MET	0	-0.026	0.009	21.985	0.013	0.013	0.000	0.000	0.000	0.000
79	A	116	ILE	0	0.003	0.012	20.996	0.022	0.022	0.000	0.000	0.000	0.000
80	A	117	ASN	0	-0.021	-0.034	22.374	0.018	0.018	0.000	0.000	0.000	0.000
81	A	118	LYS	1	0.888	0.943	24.763	-0.205	-0.205	0.000	0.000	0.000	0.000
82	A	119	VAL	0	0.029	0.008	18.052	0.005	0.005	0.000	0.000	0.000	0.000
83	A	120	LEU	0	0.008	0.006	19.805	0.022	0.022	0.000	0.000	0.000	0.000
84	A	121	GLU	-1	-0.860	-0.904	21.540	0.193	0.193	0.000	0.000	0.000	0.000
85	A	122	VAL	0	-0.035	-0.008	20.080	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	123	LEU	0	0.010	0.000	15.688	0.003	0.003	0.000	0.000	0.000	0.000
87	A	124	LYS	1	0.890	0.923	19.264	-0.212	-0.212	0.000	0.000	0.000	0.000
88	A	125	THR	0	-0.057	-0.023	22.037	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	126	VAL	0	-0.032	0.014	16.960	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	127	LEU	0	0.016	-0.003	16.463	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.022	0.019	19.972	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	129	VAL	0	0.013	0.000	23.404	0.008	0.008	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.035	0.013	25.596	0.002	0.002	0.000	0.000	0.000	0.000
94	A	131	LEU	0	0.002	0.020	17.708	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	132	SER	0	0.058	0.010	21.165	0.020	0.020	0.000	0.000	0.000	0.000
96	A	133	GLY	0	-0.038	-0.004	22.192	0.003	0.003	0.000	0.000	0.000	0.000
97	A	134	SER	0	-0.066	-0.055	21.355	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	135	VAL	0	-0.002	0.002	17.597	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	136	ILE	0	0.013	0.023	19.563	0.038	0.038	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.858	-0.906	21.360	0.148	0.148	0.000	0.000	0.000	0.000
101	A	138	GLN	0	0.003	-0.025	16.610	0.029	0.029	0.000	0.000	0.000	0.000
102	A	139	LEU	0	-0.030	-0.010	16.428	0.070	0.070	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.028	-0.042	17.765	0.043	0.043	0.000	0.000	0.000	0.000
104	A	141	ALA	0	-0.006	-0.002	17.887	0.015	0.015	0.000	0.000	0.000	0.000
105	A	142	ALA	0	-0.005	0.003	13.475	0.018	0.018	0.000	0.000	0.000	0.000
106	A	143	VAL	0	0.011	0.010	15.009	0.069	0.069	0.000	0.000	0.000	0.000
107	A	144	THR	0	-0.011	-0.025	17.156	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	145	ASN	0	-0.025	-0.002	15.484	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	146	THR	0	0.041	0.038	14.619	0.072	0.072	0.000	0.000	0.000	0.000
110	A	147	PHE	0	-0.036	-0.021	15.730	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	148	THR	0	-0.036	-0.013	19.065	-0.052	-0.052	0.000	0.000	0.000	0.000
112	A	149	ASN	0	-0.009	-0.017	18.595	0.004	0.004	0.000	0.000	0.000	0.000
113	A	150	LEU	0	0.055	0.037	16.224	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	151	ASN	0	0.032	0.026	17.175	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	152	THR	0	-0.054	-0.038	16.546	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	153	GLN	0	0.026	0.011	13.310	0.065	0.065	0.000	0.000	0.000	0.000
117	A	154	LYS	1	0.847	0.945	12.707	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	155	ASN	0	0.016	-0.008	12.370	0.057	0.057	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.907	-0.931	8.732	-0.600	-0.600	0.000	0.000	0.000	0.000
120	A	157	ALA	0	0.001	-0.002	4.207	-0.049	0.048	-0.001	-0.028	-0.068	0.000
121	A	158	TRP	0	0.012	0.006	6.283	0.435	0.435	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.065	-0.018	7.426	0.244	0.244	0.000	0.000	0.000	0.000
123	A	160	PHE	0	0.024	0.018	6.995	-0.215	-0.215	0.000	0.000	0.000	0.000
124	A	161	TRP	0	-0.023	-0.024	12.319	0.064	0.064	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.000	-0.007	15.881	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	163	LYS	1	0.829	0.910	18.036	-0.217	-0.217	0.000	0.000	0.000	0.000
127	A	164	GLU	-1	-0.824	-0.901	20.030	0.149	0.149	0.000	0.000	0.000	0.000
128	A	165	THR	0	-0.011	-0.009	23.500	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	166	ALA	0	0.023	-0.002	27.295	0.002	0.002	0.000	0.000	0.000	0.000
130	A	167	ASN	0	-0.023	-0.020	29.754	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	168	GLN	0	-0.088	-0.043	24.798	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	169	THR	0	0.036	0.011	20.717	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	170	ASN	0	-0.037	-0.018	20.114	0.008	0.008	0.000	0.000	0.000	0.000
134	A	171	TYR	0	-0.016	-0.020	14.911	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	172	THR	0	0.009	-0.026	11.789	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	173	TYR	0	-0.007	-0.020	11.010	0.017	0.017	0.000	0.000	0.000	0.000
137	A	174	ASN	0	0.000	0.002	6.910	-0.290	-0.290	0.000	0.000	0.000	0.000
138	A	175	VAL	0	0.042	0.028	7.323	0.515	0.515	0.000	0.000	0.000	0.000
139	A	176	LEU	0	-0.017	-0.013	5.046	-0.085	-0.085	0.000	0.000	0.000	0.000
140	A	177	PHE	0	0.009	0.023	8.119	-0.122	-0.122	0.000	0.000	0.000	0.000
141	A	178	ALA	0	0.015	0.013	9.253	-0.084	-0.084	0.000	0.000	0.000	0.000
142	A	179	ILE	0	-0.007	-0.006	11.251	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	180	GLN	0	0.055	0.018	15.033	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	181	ASN	0	0.090	0.048	17.573	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	182	ALA	0	0.042	0.005	21.031	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	183	GLN	0	-0.066	-0.029	22.658	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	184	THR	0	-0.075	-0.028	18.176	0.015	0.015	0.000	0.000	0.000	0.000
148	A	185	GLY	0	0.003	0.014	21.524	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	186	GLY	0	-0.003	-0.012	22.146	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	187	VAL	0	-0.041	-0.024	18.611	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	188	MET	0	-0.023	0.006	12.526	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	189	TYR	0	0.010	-0.012	14.984	0.009	0.009	0.000	0.000	0.000	0.000
153	A	190	CYS	0	0.002	0.008	9.038	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	191	VAL	0	-0.025	-0.021	11.477	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	192	PRO	0	0.017	0.017	8.316	0.205	0.205	0.000	0.000	0.000	0.000
156	A	193	VAL	0	-0.025	-0.011	9.534	-0.358	-0.358	0.000	0.000	0.000	0.000
157	A	194	GLY	0	0.001	0.017	10.058	0.383	0.383	0.000	0.000	0.000	0.000
158	A	195	PHE	0	-0.030	-0.025	11.853	-0.250	-0.250	0.000	0.000	0.000	0.000
159	A	196	GLU	-1	-0.871	-0.937	14.180	0.538	0.538	0.000	0.000	0.000	0.000
160	A	197	ILE	0	-0.034	-0.009	16.155	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	198	LYS	1	0.977	1.006	19.139	-0.285	-0.285	0.000	0.000	0.000	0.000
162	A	199	VAL	0	0.038	0.017	22.299	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	200	SER	0	-0.030	-0.022	24.461	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	201	ALA	0	0.016	0.012	26.539	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	202	VAL	0	0.002	0.036	26.110	0.014	0.014	0.000	0.000	0.000	0.000
166	A	203	LYS	1	0.897	0.940	18.149	-0.126	-0.126	0.000	0.000	0.000	0.000
167	A	204	GLU	-1	-0.886	-0.960	23.372	0.102	0.102	0.000	0.000	0.000	0.000
168	A	205	GLN	0	0.024	-0.002	24.987	0.002	0.002	0.000	0.000	0.000	0.000
169	A	206	VAL	0	0.005	0.013	20.948	0.006	0.006	0.000	0.000	0.000	0.000
170	A	207	LEU	0	-0.108	-0.056	19.039	0.010	0.010	0.000	0.000	0.000	0.000
171	A	208	PHE	0	-0.071	-0.053	21.951	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	209	PHE	0	0.002	0.028	23.433	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	210	THR	0	-0.010	-0.019	23.908	0.009	0.009	0.000	0.000	0.000	0.000
174	A	211	ILE	0	0.028	-0.013	24.236	0.006	0.006	0.000	0.000	0.000	0.000
175	A	212	GLN	0	0.001	-0.005	26.502	0.005	0.005	0.000	0.000	0.000	0.000
176	A	213	ASP	-1	-0.795	-0.859	27.727	0.119	0.119	0.000	0.000	0.000	0.000
177	A	214	SER	0	-0.017	-0.034	29.359	0.006	0.006	0.000	0.000	0.000	0.000
178	A	215	ALA	0	0.005	0.013	27.055	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	216	SER	0	0.012	-0.002	28.846	0.002	0.002	0.000	0.000	0.000	0.000
180	A	217	TYR	0	0.021	0.012	21.765	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	218	ASN	0	-0.096	-0.068	24.080	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	219	VAL	0	0.048	0.034	18.713	0.017	0.017	0.000	0.000	0.000	0.000
183	A	220	ASN	0	-0.006	0.009	18.363	0.029	0.029	0.000	0.000	0.000	0.000
184	A	221	ILE	0	0.022	0.008	16.390	0.070	0.070	0.000	0.000	0.000	0.000
185	A	222	GLN	0	-0.017	0.002	14.846	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	223	SER	0	0.003	-0.014	13.649	0.108	0.108	0.000	0.000	0.000	0.000
187	A	224	LEU	0	-0.017	-0.002	12.618	-0.107	-0.107	0.000	0.000	0.000	0.000
188	A	225	LYS	1	0.889	0.956	14.069	-0.133	-0.133	0.000	0.000	0.000	0.000
189	A	226	PHE	0	0.027	0.010	12.340	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	227	ALA	0	0.018	0.012	14.470	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	228	GLN	0	0.035	0.012	13.429	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	229	PRO	0	0.033	0.028	16.505	0.004	0.004	0.000	0.000	0.000	0.000
193	A	230	LEU	0	-0.006	0.021	17.069	-0.042	-0.042	0.000	0.000	0.000	0.000
194	A	231	VAL	0	-0.036	-0.022	16.224	0.015	0.015	0.000	0.000	0.000	0.000
195	A	232	SER	0	-0.007	-0.008	16.950	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	233	SER	0	-0.007	-0.010	15.670	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	234	SER	0	0.013	-0.003	18.107	0.026	0.026	0.000	0.000	0.000	0.000
198	A	235	GLN	0	-0.043	-0.012	12.591	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	236	TYR	0	-0.019	-0.024	15.071	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	237	PRO	0	-0.031	-0.002	10.320	0.030	0.030	0.000	0.000	0.000	0.000
201	A	238	ILE	0	0.045	0.024	9.666	0.058	0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ASN)