FMO DATABASE

FMODB ID: 72K6K

Calculation Name: 4L69-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L69

Chain ID: A

ChEMBL ID:

UniProt ID: P9WGX1

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2732810.890153
FMO2-HF: Nuclear repulsion	2642641.403067
FMO2-HF: Total energy	-90169.487086
FMO2-MP2: Total energy	-90435.518741

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:VAL)

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

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.
-4.413	-0.779	1.183	-1.747	-3.07	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.018

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	MET	0	-0.004	-0.002	2.856	-3.298	-0.682	0.288	-1.339	-1.565	-0.006
4	A	5	LEU	0	-0.008	0.017	5.445	0.448	0.448	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.005	-0.012	7.690	-0.078	-0.078	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.036	-0.036	11.378	0.045	0.045	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.036	-0.022	14.386	0.004	0.004	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.845	-0.910	17.397	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.047	-0.039	20.817	0.009	0.009	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.028	-0.005	14.731	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.050	0.026	17.726	0.007	0.007	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.864	-0.934	19.611	0.067	0.067	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.037	-0.055	19.052	0.001	0.001	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.026	0.027	19.932	0.016	0.016	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.019	0.005	22.169	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.012	-0.004	19.634	0.016	0.016	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.010	-0.009	17.031	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.015	-0.018	18.293	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.039	-0.011	14.322	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.811	-0.920	17.676	-0.112	-0.112	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.005	0.007	19.301	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.905	-0.938	20.394	-0.187	-0.187	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.840	-0.911	14.940	-0.322	-0.322	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.046	-0.030	15.277	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.060	0.024	17.172	0.013	0.013	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.043	0.008	12.028	-0.123	-0.123	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.036	0.016	12.163	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.017	0.016	12.868	0.024	0.024	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.062	-0.031	15.666	0.032	0.032	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.056	-0.019	14.150	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.920	0.952	8.516	0.897	0.897	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.862	0.959	11.078	0.177	0.177	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.010	0.005	8.566	0.021	0.021	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.965	0.978	11.118	-0.294	-0.294	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.048	-0.028	12.231	0.054	0.054	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.034	0.017	13.928	0.011	0.011	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.880	-0.932	8.258	0.652	0.652	0.000	0.000	0.000	0.000
38	A	39	GLN	0	0.011	0.001	7.276	-0.108	-0.108	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.002	0.012	6.788	0.204	0.204	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.028	-0.023	6.255	0.192	0.192	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.012	0.011	8.557	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.052	0.005	11.778	0.047	0.047	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.769	-0.872	13.320	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.035	0.021	15.344	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.012	0.002	16.299	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.011	-0.021	16.720	0.017	0.017	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.849	0.931	16.212	0.039	0.039	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.009	-0.005	10.059	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.039	0.011	12.340	0.039	0.039	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.851	0.937	4.929	-1.495	-1.495	0.000	0.000	0.000	0.000
51	A	52	CYS	0	0.004	-0.005	10.899	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.021	0.009	11.052	0.080	0.080	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.028	-0.006	11.768	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.822	-0.900	14.282	0.206	0.206	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.058	-0.048	17.983	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.069	0.030	15.757	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.001	0.010	17.347	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.881	0.912	20.200	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.059	0.033	21.150	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.012	0.031	20.114	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.003	-0.003	13.292	0.018	0.018	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.963	0.991	17.928	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.037	0.011	14.199	0.034	0.034	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.910	0.959	16.255	-0.262	-0.262	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.002	0.002	15.602	0.052	0.052	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.071	-0.011	12.448	0.021	0.021	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.968	0.967	10.528	-0.543	-0.543	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.903	0.948	14.536	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	70	TRP	0	-0.034	-0.017	9.665	0.042	0.042	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.014	0.010	15.913	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.002	0.000	13.092	0.016	0.016	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.026	0.017	16.489	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.026	-0.023	18.726	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.043	0.022	16.957	0.013	0.013	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.915	0.969	20.046	0.024	0.024	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.085	0.057	23.308	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.034	-0.014	22.755	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.008	-0.008	22.465	0.004	0.004	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.037	-0.017	23.319	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.000	-0.012	22.948	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.011	0.003	25.940	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.004	-0.016	26.367	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.003	0.006	29.529	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.030	-0.003	26.837	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.041	0.027	30.776	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.802	0.919	31.124	0.095	0.095	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.054	-0.033	30.199	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.830	-0.926	26.449	-0.180	-0.180	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.867	0.925	25.577	0.115	0.115	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.013	-0.023	26.043	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.800	-0.864	23.190	-0.194	-0.194	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.039	0.027	20.389	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.003	0.007	21.039	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.023	-0.009	21.041	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.945	-0.957	16.650	-0.357	-0.357	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.037	0.009	16.817	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.003	0.007	17.284	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.041	-0.034	14.773	0.015	0.015	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.956	-0.970	12.654	-0.492	-0.492	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.071	-0.039	13.482	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.001	0.006	15.592	0.024	0.024	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.013	0.000	16.340	0.026	0.026	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.783	-0.876	18.785	-0.133	-0.133	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.033	-0.020	20.815	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.016	-0.004	20.111	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.013	0.003	25.418	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.008	0.002	29.188	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	TRP	0	-0.003	-0.024	30.629	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.025	-0.011	33.931	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.038	0.020	36.696	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.045	-0.004	38.379	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.842	0.919	39.514	0.069	0.069	0.000	0.000	0.000	0.000
113	A	114	CYS	0	-0.074	-0.008	35.600	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.012	-0.016	38.417	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.012	0.028	37.221	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.020	-0.024	38.572	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	TRP	0	0.040	-0.008	32.503	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.796	-0.887	39.491	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.057	0.004	38.626	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.040	0.028	37.184	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.947	0.975	35.401	0.075	0.075	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.002	0.012	34.017	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.807	-0.885	32.256	-0.091	-0.091	0.000	0.000	0.000	0.000
124	A	125	LYN	0	-0.022	0.006	30.947	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.039	-0.042	29.613	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.028	0.027	28.340	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.829	0.874	26.494	0.085	0.085	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.807	0.878	22.703	0.189	0.189	0.000	0.000	0.000	0.000
129	A	130	TRP	0	0.027	0.001	23.699	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.908	0.946	22.148	0.092	0.092	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.006	0.010	20.439	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.002	0.000	18.887	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.027	0.018	17.825	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.844	0.895	16.020	0.203	0.203	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.010	-0.014	14.489	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.053	0.036	12.944	-0.076	-0.076	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.021	0.008	12.163	-0.065	-0.065	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.875	0.945	9.760	0.626	0.626	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.030	-0.020	8.397	-0.095	-0.095	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.001	0.000	7.529	-0.177	-0.177	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.861	0.923	2.944	0.027	1.045	0.895	-0.408	-1.505	-0.002
142	A	143	ARG	1	0.842	0.921	7.597	0.359	0.359	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.012	0.013	11.289	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.823	0.917	13.176	0.074	0.074	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.035	0.022	15.553	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.026	0.013	16.971	0.019	0.019	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.027	0.008	19.987	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.002	0.004	22.948	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.889	-0.926	25.486	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.010	0.014	29.235	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.056	-0.026	32.343	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.024	0.003	33.390	0.005	0.005	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.062	0.015	36.241	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.068	0.019	38.776	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.022	0.003	40.396	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	MET	0	-0.024	0.006	38.500	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.009	0.018	34.116	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.021	-0.001	37.430	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.012	-0.010	40.176	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.891	0.950	30.842	0.066	0.066	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.011	-0.008	35.522	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.937	0.971	37.142	0.043	0.043	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.939	-0.960	37.782	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.871	-0.941	31.910	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.001	0.007	35.440	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.029	-0.003	37.382	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.072	-0.029	35.342	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.010	-0.001	35.066	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.059	-0.024	31.745	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.011	0.002	31.289	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.005	-0.004	31.281	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.003	0.006	29.477	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.002	-0.004	31.798	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.037	-0.020	27.823	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.041	-0.033	32.477	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.808	-0.911	34.381	-0.090	-0.090	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.937	-0.976	36.710	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.000	0.020	37.253	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.007	-0.019	39.373	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.933	-0.945	37.711	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.791	0.849	34.635	0.052	0.052	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.030	0.015	28.035	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.032	-0.024	30.869	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.816	-0.882	32.223	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.045	0.028	31.737	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.007	0.018	33.316	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.015	-0.031	28.899	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.011	-0.001	29.056	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.032	-0.017	30.121	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.012	0.028	30.578	0.003	0.003	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.031	0.022	29.636	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.051	-0.044	27.865	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.057	0.027	26.503	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.028	0.001	27.540	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.001	0.018	24.625	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.000	-0.006	28.660	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.006	0.001	27.252	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.056	0.015	30.666	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.006	-0.002	32.395	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.801	-0.890	31.516	-0.117	-0.117	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.016	0.006	34.798	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.008	0.014	36.701	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.011	-0.014	34.956	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.028	-0.002	38.905	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.045	0.008	42.573	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.863	-0.940	44.857	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.794	-0.915	40.522	-0.067	-0.067	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.027	0.012	39.019	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.019	0.035	41.465	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.006	0.009	43.162	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.037	-0.028	37.136	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.047	-0.061	39.959	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.974	-0.970	41.479	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.055	-0.028	40.688	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.016	-0.003	40.102	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.069	-0.023	36.323	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.047	0.020	36.260	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.025	-0.001	35.742	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.010	0.002	31.886	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.927	0.960	33.947	0.068	0.068	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.011	-0.007	27.060	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.033	0.017	30.780	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.033	-0.030	32.400	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.070	-0.020	28.561	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.047	0.040	31.639	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.021	-0.020	29.724	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.917	0.965	27.966	0.133	0.133	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.011	-0.032	27.792	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.011	0.007	24.247	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.039	0.003	22.814	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.000	0.011	24.018	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.080	0.031	23.397	0.004	0.004	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.036	0.011	19.425	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.010	-0.004	20.707	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.008	0.008	23.113	0.007	0.007	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.020	-0.014	19.455	0.010	0.010	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.013	0.018	19.938	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.023	-0.006	20.833	0.009	0.009	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.026	-0.009	23.438	0.009	0.009	0.000	0.000	0.000	0.000
240	A	241	GLY	0	-0.025	0.007	20.503	0.010	0.010	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.005	-0.004	21.452	0.008	0.008	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.035	-0.008	23.437	0.009	0.009	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.046	-0.037	24.117	0.007	0.007	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.043	0.012	24.087	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.760	0.867	19.302	0.121	0.121	0.000	0.000	0.000	0.000
246	A	247	TRP	0	-0.058	-0.030	16.733	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.960	-0.951	19.070	-0.034	-0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)