FMO DATABASE

FMODB ID: 66V8Z

Calculation Name: 4N77-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N77

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WH0

Base Structure: X-ray

Registration Date: 2023-06-19

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	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2237493.350116
FMO2-HF: Nuclear repulsion	2162808.680518
FMO2-HF: Total energy	-74684.669598
FMO2-MP2: Total energy	-74909.188685

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-6.195	-2.152	21.233	-8.139	-17.135	-0.068

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.015

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	4	LEU	0	-0.066	-0.017	3.805	-0.689	1.818	-0.036	-1.302	-1.169	0.005
4	A	5	LEU	0	-0.008	0.003	6.324	-0.613	-0.613	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.038	-0.027	9.676	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.939	0.978	12.955	-0.357	-0.357	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.036	-0.030	16.574	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.060	0.024	19.390	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.066	0.029	22.529	0.006	0.006	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.000	0.016	25.943	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.010	0.003	28.749	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.003	0.001	22.846	0.010	0.010	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.060	-0.023	26.379	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	15	TRP	0	0.044	0.027	20.687	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.037	0.026	25.165	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.016	0.037	24.339	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.811	0.890	25.518	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.075	0.057	27.799	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.778	0.863	29.063	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.062	0.064	29.479	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.706	-0.819	31.504	0.027	0.027	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.007	-0.005	31.895	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.795	0.862	32.796	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.836	-0.909	32.371	0.029	0.029	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.048	-0.048	27.765	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	TRP	0	-0.020	-0.003	23.365	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.029	0.003	25.428	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.045	-0.046	20.499	0.009	0.009	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.019	-0.009	18.428	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.000	-0.019	19.648	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.856	0.897	13.423	0.091	0.091	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.016	-0.012	17.977	0.008	0.008	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.065	-0.025	20.542	0.005	0.005	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.048	0.019	14.412	0.012	0.012	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.023	0.011	15.000	0.020	0.020	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.009	-0.006	16.885	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.040	-0.013	16.391	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.047	0.014	11.869	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.019	0.011	15.619	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.027	-0.014	18.185	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.010	0.000	15.925	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.022	0.010	13.540	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.057	-0.019	17.406	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.770	0.855	15.342	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.817	-0.904	21.519	0.038	0.038	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.930	0.941	23.977	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.843	0.902	25.574	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.854	-0.911	21.510	0.038	0.038	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.827	-0.888	19.830	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.030	-0.026	18.153	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.029	-0.036	17.082	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.739	-0.835	13.424	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.009	-0.014	12.395	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.054	-0.030	13.093	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.007	0.008	12.409	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.032	0.009	7.681	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.886	0.941	8.846	0.381	0.381	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.033	-0.002	9.617	0.021	0.021	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.009	0.000	11.888	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.044	-0.026	13.244	0.060	0.060	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.809	0.871	14.114	-0.264	-0.264	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.052	-0.037	16.603	0.020	0.020	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.744	-0.825	17.862	0.195	0.195	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.941	0.952	20.779	-0.121	-0.121	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.981	0.980	24.288	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.019	0.025	26.010	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.046	-0.021	28.577	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.019	0.018	31.584	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.926	0.970	33.141	-0.058	-0.058	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.010	0.000	35.130	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.873	-0.904	35.206	0.055	0.055	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.005	-0.019	37.455	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	117	LYS	1	0.965	0.991	39.775	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	118	ARG	1	0.871	0.923	34.940	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	119	TYR	0	0.058	0.043	33.587	0.003	0.003	0.000	0.000	0.000	0.000
76	A	120	PHE	0	-0.044	-0.023	30.749	0.002	0.002	0.000	0.000	0.000	0.000
77	A	121	LEU	0	0.014	0.016	25.646	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	122	SER	0	-0.027	-0.058	29.140	0.005	0.005	0.000	0.000	0.000	0.000
79	A	123	ASP	-1	-0.879	-0.919	28.611	0.082	0.082	0.000	0.000	0.000	0.000
80	A	124	ALA	0	0.018	0.025	24.944	0.000	0.000	0.000	0.000	0.000	0.000
81	A	125	ALA	0	-0.025	-0.034	21.769	0.009	0.009	0.000	0.000	0.000	0.000
82	A	126	PHE	0	-0.009	-0.012	18.712	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	127	LEU	0	0.058	0.047	12.168	0.023	0.023	0.000	0.000	0.000	0.000
84	A	128	VAL	0	-0.035	-0.026	12.724	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	129	GLY	0	0.059	0.034	9.517	0.130	0.130	0.000	0.000	0.000	0.000
86	A	130	LEU	0	-0.044	-0.034	8.005	-0.177	-0.177	0.000	0.000	0.000	0.000
87	A	131	GLU	-1	-0.773	-0.883	4.598	-0.774	-0.608	-0.001	-0.051	-0.113	0.000
88	A	132	GLY	0	0.034	0.003	4.071	0.163	0.337	-0.001	-0.034	-0.139	0.000
89	A	133	GLU	-1	-0.859	-0.918	4.041	-0.782	-0.616	0.000	-0.035	-0.131	0.000
90	A	134	ARG	1	0.892	0.897	2.491	-0.425	0.130	2.888	-0.919	-2.525	0.001
91	A	135	ALA	0	0.002	0.003	4.818	0.293	0.325	-0.001	-0.001	-0.029	0.000
92	A	136	LEU	0	0.002	0.003	8.144	0.128	0.128	0.000	0.000	0.000	0.000
93	A	137	LEU	0	0.003	0.002	2.964	-0.272	0.241	0.056	-0.132	-0.438	-0.001
94	A	138	GLU	-1	-0.807	-0.889	5.608	0.728	0.728	0.000	0.000	0.000	0.000
95	A	139	ALA	0	-0.044	-0.018	7.402	0.004	0.004	0.000	0.000	0.000	0.000
96	A	140	LEU	0	-0.014	-0.015	9.007	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	141	HIS	0	-0.001	0.003	7.845	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	142	ARG	1	0.807	0.873	9.403	-0.511	-0.511	0.000	0.000	0.000	0.000
99	A	143	ALA	0	-0.011	-0.006	12.921	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	144	LEU	0	-0.007	-0.015	11.312	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	145	LYS	1	0.861	0.954	14.675	-0.301	-0.301	0.000	0.000	0.000	0.000
102	A	146	ASN	0	-0.078	-0.040	16.392	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	147	PRO	0	0.006	0.022	18.565	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	148	ARG	1	0.920	0.950	19.440	-0.131	-0.131	0.000	0.000	0.000	0.000
105	A	149	PHE	0	-0.059	-0.009	21.547	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	150	PRO	0	-0.007	-0.013	22.158	0.014	0.014	0.000	0.000	0.000	0.000
107	A	151	LEU	0	0.012	0.021	18.004	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	152	TYR	0	0.007	-0.017	22.132	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	153	LEU	0	-0.004	0.015	21.028	0.005	0.005	0.000	0.000	0.000	0.000
110	A	154	GLY	0	0.074	0.035	23.920	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	155	ARG	1	0.720	0.858	25.817	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	156	LYS	1	0.964	0.969	27.438	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	157	SER	0	-0.050	-0.026	29.221	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	158	TYR	0	-0.036	-0.021	27.671	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	159	VAL	0	-0.001	-0.008	26.439	0.007	0.007	0.000	0.000	0.000	0.000
116	A	160	PRO	0	-0.003	0.001	21.805	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	161	SER	0	-0.056	-0.015	23.952	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	162	PRO	0	0.051	0.010	21.077	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	163	PRO	0	0.014	-0.002	19.461	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	164	PRO	0	0.047	0.018	16.522	0.015	0.015	0.000	0.000	0.000	0.000
121	A	165	TYR	0	-0.038	0.001	12.139	0.006	0.006	0.000	0.000	0.000	0.000
122	A	166	LEU	0	0.014	0.019	12.309	-0.077	-0.077	0.000	0.000	0.000	0.000
123	A	167	PRO	0	0.012	-0.006	11.931	0.143	0.143	0.000	0.000	0.000	0.000
124	A	168	ASP	-1	-0.844	-0.891	10.611	0.665	0.665	0.000	0.000	0.000	0.000
125	A	169	GLY	0	0.018	0.001	9.517	0.060	0.060	0.000	0.000	0.000	0.000
126	A	170	LEU	0	-0.038	-0.012	2.940	-0.800	-0.097	0.113	-0.252	-0.563	0.001
127	A	171	VAL	0	0.029	0.010	4.898	-0.631	-0.272	-0.001	-0.060	-0.298	0.000
128	A	172	GLU	-1	-0.757	-0.861	2.096	-3.348	-1.828	13.331	-6.576	-8.275	-0.051
129	A	173	ALA	0	0.012	0.008	1.898	2.324	-1.344	4.259	1.875	-2.465	-0.014
130	A	174	PRO	0	0.039	0.033	2.839	-0.967	-0.004	0.627	-0.647	-0.943	-0.009
131	A	175	LEU	0	-0.027	-0.017	4.655	0.329	0.382	-0.001	-0.005	-0.047	0.000
132	A	176	ALA	0	-0.025	-0.018	7.272	0.165	0.165	0.000	0.000	0.000	0.000
133	A	177	GLU	-1	-0.862	-0.935	7.378	-0.180	-0.180	0.000	0.000	0.000	0.000
134	A	178	ALA	0	-0.015	-0.007	5.153	0.118	0.118	0.000	0.000	0.000	0.000
135	A	179	LEU	0	-0.034	-0.027	7.229	0.067	0.067	0.000	0.000	0.000	0.000
136	A	180	GLU	-1	-0.881	-0.934	10.599	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	181	GLY	0	-0.019	-0.014	10.891	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	182	TYR	0	-0.053	-0.050	10.660	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	183	PRO	0	0.047	0.032	12.441	-0.057	-0.057	0.000	0.000	0.000	0.000
140	A	184	TYR	0	0.007	0.005	16.101	0.020	0.020	0.000	0.000	0.000	0.000
141	A	185	LEU	0	-0.002	-0.021	16.476	0.009	0.009	0.000	0.000	0.000	0.000
142	A	186	LEU	0	-0.127	-0.049	19.526	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	187	GLY	0	0.017	-0.001	22.417	0.007	0.007	0.000	0.000	0.000	0.000
144	A	188	GLY	0	0.046	0.029	24.325	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	189	LYS	1	0.852	0.916	20.438	-0.075	-0.075	0.000	0.000	0.000	0.000
146	A	190	PRO	0	0.021	0.014	20.608	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	191	PRO	0	-0.003	0.012	23.602	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	192	GLU	-1	-0.957	-0.997	25.795	0.052	0.052	0.000	0.000	0.000	0.000
149	A	193	ASP	-1	-0.850	-0.918	23.076	0.042	0.042	0.000	0.000	0.000	0.000
150	A	194	LEU	0	-0.057	-0.020	18.775	0.005	0.005	0.000	0.000	0.000	0.000
151	A	195	LEU	0	-0.056	-0.023	20.895	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	196	LEU	0	0.029	0.011	13.725	0.024	0.024	0.000	0.000	0.000	0.000
153	A	197	ALA	0	-0.011	-0.003	17.300	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	198	LEU	0	0.011	0.005	12.573	0.015	0.015	0.000	0.000	0.000	0.000
155	A	199	GLU	-1	-0.788	-0.863	13.568	-0.094	-0.094	0.000	0.000	0.000	0.000
156	A	200	ALA	0	-0.046	-0.030	14.370	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	201	GLU	-1	-0.896	-0.955	15.906	-0.190	-0.190	0.000	0.000	0.000	0.000
158	A	202	GLU	-1	-0.932	-0.949	18.747	-0.077	-0.077	0.000	0.000	0.000	0.000
159	A	203	GLY	0	-0.007	-0.016	20.844	0.001	0.001	0.000	0.000	0.000	0.000
160	A	204	ARG	1	0.916	0.960	23.298	0.027	0.027	0.000	0.000	0.000	0.000
161	A	205	LEU	0	0.013	0.015	23.368	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	206	VAL	0	0.011	0.010	21.664	0.009	0.009	0.000	0.000	0.000	0.000
163	A	207	TYR	0	0.022	0.008	23.357	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	208	ASP	-1	-0.759	-0.866	20.702	0.014	0.014	0.000	0.000	0.000	0.000
165	A	209	GLN	0	0.095	0.057	16.101	0.020	0.020	0.000	0.000	0.000	0.000
166	A	210	PRO	0	-0.028	-0.026	18.227	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	211	ALA	0	0.013	-0.003	19.909	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	212	GLY	0	0.015	0.005	22.402	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	213	PRO	0	0.047	0.049	23.259	0.005	0.005	0.000	0.000	0.000	0.000
170	A	214	PHE	0	0.034	0.011	19.825	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	215	SER	0	-0.053	-0.033	25.113	0.001	0.001	0.000	0.000	0.000	0.000
172	A	216	GLU	-1	-0.921	-0.963	27.765	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	217	ARG	1	0.844	0.921	27.178	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	218	ARG	1	1.028	1.040	25.788	0.027	0.027	0.000	0.000	0.000	0.000
175	A	219	PHE	0	-0.021	-0.019	22.573	0.003	0.003	0.000	0.000	0.000	0.000
176	A	220	ALA	0	0.039	0.026	22.593	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	221	ALA	0	-0.019	-0.021	23.268	0.006	0.006	0.000	0.000	0.000	0.000
178	A	222	ARG	1	0.808	0.872	16.070	0.008	0.008	0.000	0.000	0.000	0.000
179	A	223	PHE	0	0.014	-0.001	20.019	0.015	0.015	0.000	0.000	0.000	0.000
180	A	224	VAL	0	-0.020	-0.005	18.319	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	225	ARG	1	0.834	0.885	15.823	0.107	0.107	0.000	0.000	0.000	0.000
182	A	226	GLU	-1	-0.869	-0.920	18.829	0.019	0.019	0.000	0.000	0.000	0.000
183	A	227	GLU	-1	-0.824	-0.890	17.151	-0.077	-0.077	0.000	0.000	0.000	0.000
184	A	228	VAL	0	0.000	-0.012	20.568	0.014	0.014	0.000	0.000	0.000	0.000
185	A	229	LEU	0	-0.003	0.003	15.753	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	230	PRO	0	0.033	0.009	19.263	0.010	0.010	0.000	0.000	0.000	0.000
187	A	231	LYS	1	0.927	0.964	20.027	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	232	GLU	-1	-0.934	-0.985	21.158	0.051	0.051	0.000	0.000	0.000	0.000
189	A	233	ARG	1	0.814	0.920	11.508	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	234	VAL	0	0.017	0.012	16.437	0.013	0.013	0.000	0.000	0.000	0.000
191	A	235	PRO	0	-0.021	0.007	14.871	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	236	GLU	-1	-0.930	-0.972	18.002	0.119	0.119	0.000	0.000	0.000	0.000
193	A	237	GLY	0	0.008	0.038	19.643	0.023	0.023	0.000	0.000	0.000	0.000
194	A	238	PRO	0	-0.078	-0.046	20.625	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	239	PRO	0	-0.026	-0.010	16.188	-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:2:PRO)