FMO DATABASE

FMODB ID: R8M98

Calculation Name: 3R89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R89

Chain ID: A

ChEMBL ID:

UniProt ID: C7RH50

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	289
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4291099.898504
FMO2-HF: Nuclear repulsion	4175797.417256
FMO2-HF: Total energy	-115302.481248
FMO2-MP2: Total energy	-115637.789386

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:SER)

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

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.
-0.96	0.055999999999999	0.003	-0.463	-0.556	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.028

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	0	ALA	0	0.009	0.022	3.732	0.246	1.262	0.003	-0.463	-0.556	0.001
4	A	1	MET	0	-0.050	-0.017	6.434	0.414	0.414	0.000	0.000	0.000	0.000
5	A	2	LYS	1	0.973	0.979	7.924	0.943	0.943	0.000	0.000	0.000	0.000
6	A	3	ILE	0	0.075	0.041	11.106	-0.145	-0.145	0.000	0.000	0.000	0.000
7	A	4	ILE	0	0.000	0.002	13.598	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.780	-0.880	9.048	-1.069	-1.069	0.000	0.000	0.000	0.000
9	A	6	LYS	1	0.951	0.979	9.789	1.003	1.003	0.000	0.000	0.000	0.000
10	A	7	LEU	0	-0.008	0.012	11.053	0.059	0.059	0.000	0.000	0.000	0.000
11	A	8	TYR	0	0.016	0.012	10.881	0.055	0.055	0.000	0.000	0.000	0.000
12	A	9	GLU	-1	-0.894	-0.972	5.502	-3.051	-3.051	0.000	0.000	0.000	0.000
13	A	10	LYS	1	0.890	0.952	10.063	0.736	0.736	0.000	0.000	0.000	0.000
14	A	11	VAL	0	-0.007	0.005	12.757	0.083	0.083	0.000	0.000	0.000	0.000
15	A	12	SER	0	-0.061	-0.018	11.083	0.087	0.087	0.000	0.000	0.000	0.000
16	A	13	LYS	1	0.884	0.940	6.482	1.284	1.284	0.000	0.000	0.000	0.000
17	A	14	ASN	0	-0.021	-0.011	12.798	0.041	0.041	0.000	0.000	0.000	0.000
18	A	15	GLY	0	0.022	0.031	16.117	0.035	0.035	0.000	0.000	0.000	0.000
19	A	16	PHE	0	0.017	-0.008	18.066	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	17	VAL	0	0.006	0.009	20.198	0.004	0.004	0.000	0.000	0.000	0.000
21	A	18	CYS	0	-0.017	0.009	21.203	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	19	ILE	0	0.022	0.003	23.339	0.023	0.023	0.000	0.000	0.000	0.000
23	A	20	GLY	0	0.036	0.019	25.545	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	21	LEU	0	0.014	0.005	26.088	0.013	0.013	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.864	-0.893	29.662	-0.126	-0.126	0.000	0.000	0.000	0.000
26	A	23	SER	0	-0.055	-0.063	32.257	0.008	0.008	0.000	0.000	0.000	0.000
27	A	24	SER	0	0.032	0.014	34.677	0.002	0.002	0.000	0.000	0.000	0.000
28	A	25	ILE	0	0.073	0.023	38.409	0.000	0.000	0.000	0.000	0.000	0.000
29	A	26	ASP	-1	-0.926	-0.965	40.587	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	27	TYR	0	-0.101	-0.059	35.859	0.005	0.005	0.000	0.000	0.000	0.000
31	A	28	ILE	0	-0.024	0.000	36.951	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	29	PRO	0	0.030	0.019	38.077	0.003	0.003	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.910	-0.964	41.058	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	31	ASN	0	0.016	-0.009	40.115	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	32	MET	0	0.011	0.028	35.010	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	33	LYS	1	0.881	0.939	39.530	0.053	0.053	0.000	0.000	0.000	0.000
37	A	34	ALA	0	0.002	0.011	41.552	0.001	0.001	0.000	0.000	0.000	0.000
38	A	35	GLY	0	-0.050	-0.023	43.424	0.000	0.000	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.856	0.948	37.393	0.059	0.059	0.000	0.000	0.000	0.000
40	A	37	SER	0	0.017	0.021	40.735	0.001	0.001	0.000	0.000	0.000	0.000
41	A	38	VAL	0	0.028	-0.006	39.877	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	39	SER	0	-0.023	-0.021	37.017	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.851	-0.921	36.058	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	41	ALA	0	-0.040	-0.022	36.176	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	42	LEU	0	-0.011	-0.018	34.881	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	43	PHE	0	0.015	0.020	28.219	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	44	SER	0	-0.007	-0.012	31.386	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	45	TYR	0	-0.022	-0.012	32.359	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	46	ASN	0	0.029	0.008	28.767	0.002	0.002	0.000	0.000	0.000	0.000
50	A	47	LYS	1	0.890	0.953	27.406	0.094	0.094	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.858	-0.921	27.548	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	49	ILE	0	-0.025	-0.024	27.024	0.000	0.000	0.000	0.000	0.000	0.000
53	A	50	ILE	0	0.000	0.019	22.544	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	51	ASP	-1	-0.803	-0.879	23.294	-0.138	-0.138	0.000	0.000	0.000	0.000
55	A	52	GLN	0	-0.054	-0.018	23.894	0.002	0.002	0.000	0.000	0.000	0.000
56	A	53	THR	0	-0.017	-0.041	23.345	0.000	0.000	0.000	0.000	0.000	0.000
57	A	54	TYR	0	0.017	0.018	17.008	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	55	ASP	-1	-0.859	-0.914	17.137	-0.183	-0.183	0.000	0.000	0.000	0.000
59	A	56	VAL	0	-0.049	-0.018	18.130	0.013	0.013	0.000	0.000	0.000	0.000
60	A	57	CYS	0	-0.059	-0.018	19.314	0.012	0.012	0.000	0.000	0.000	0.000
61	A	58	ALA	0	0.024	0.023	16.634	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	59	ILE	0	-0.038	-0.030	16.824	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	60	TYR	0	0.026	0.007	19.585	0.032	0.032	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.866	0.928	23.046	0.144	0.144	0.000	0.000	0.000	0.000
65	A	62	LEU	0	-0.003	0.008	25.820	0.015	0.015	0.000	0.000	0.000	0.000
66	A	63	GLN	0	-0.033	-0.001	28.900	0.000	0.000	0.000	0.000	0.000	0.000
67	A	64	ILE	0	0.038	0.022	32.137	0.007	0.007	0.000	0.000	0.000	0.000
68	A	65	ALA	0	0.030	0.015	33.534	0.007	0.007	0.000	0.000	0.000	0.000
69	A	66	TYR	0	-0.032	-0.020	35.200	0.008	0.008	0.000	0.000	0.000	0.000
70	A	67	TYR	0	-0.040	-0.033	31.277	0.005	0.005	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.823	-0.936	36.414	-0.099	-0.099	0.000	0.000	0.000	0.000
72	A	69	SER	0	-0.113	-0.044	38.865	0.007	0.007	0.000	0.000	0.000	0.000
73	A	70	TYR	0	0.028	0.016	38.698	0.006	0.006	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.004	0.005	41.579	0.003	0.003	0.000	0.000	0.000	0.000
75	A	72	ILE	0	0.012	-0.011	39.966	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.815	-0.901	39.015	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	74	GLY	0	0.024	0.008	37.508	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	75	MET	0	-0.016	-0.013	33.946	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	76	ILE	0	0.001	0.005	34.305	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	77	ALA	0	0.037	0.021	33.436	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	78	TYR	0	-0.029	-0.009	29.352	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	79	ARG	1	0.898	0.953	29.567	0.093	0.093	0.000	0.000	0.000	0.000
83	A	80	ASP	-1	-0.849	-0.913	28.678	-0.114	-0.114	0.000	0.000	0.000	0.000
84	A	81	THR	0	-0.036	-0.035	26.754	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	82	LEU	0	-0.006	0.000	24.849	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	83	SER	0	0.008	0.009	23.733	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	84	TYR	0	-0.062	-0.051	23.565	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	85	LEU	0	-0.020	-0.021	21.255	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	86	ARG	1	0.934	0.964	18.470	0.288	0.288	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.979	-0.983	18.522	-0.172	-0.172	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.820	0.921	18.770	0.178	0.178	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.929	-0.954	12.176	-0.707	-0.707	0.000	0.000	0.000	0.000
93	A	90	LEU	0	-0.096	-0.047	14.728	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	91	LEU	0	0.011	0.014	14.242	0.000	0.000	0.000	0.000	0.000	0.000
95	A	92	SER	0	0.007	-0.005	18.007	0.048	0.048	0.000	0.000	0.000	0.000
96	A	93	ILE	0	0.001	-0.020	21.642	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	94	GLY	0	0.090	0.041	23.948	0.018	0.018	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.838	-0.897	27.344	-0.148	-0.148	0.000	0.000	0.000	0.000
99	A	96	VAL	0	0.025	0.001	29.706	0.013	0.013	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.834	0.908	31.502	0.141	0.141	0.000	0.000	0.000	0.000
101	A	98	ARG	1	0.852	0.947	32.336	0.130	0.130	0.000	0.000	0.000	0.000
102	A	99	SER	0	0.034	-0.002	33.755	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	100	ASP	-1	-0.909	-0.951	36.018	-0.095	-0.095	0.000	0.000	0.000	0.000
104	A	101	ILE	0	0.078	0.034	34.920	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	102	ALA	0	0.007	-0.001	35.158	0.003	0.003	0.000	0.000	0.000	0.000
106	A	103	ALA	0	0.014	-0.003	34.594	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	104	SER	0	0.028	0.011	35.542	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	105	ALA	0	0.020	0.016	32.263	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.819	0.899	28.529	0.144	0.144	0.000	0.000	0.000	0.000
110	A	107	MET	0	-0.062	-0.029	31.183	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	108	TYR	0	0.016	-0.004	31.682	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	109	ALA	0	0.003	0.008	27.275	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	110	LYS	1	0.973	0.992	27.423	0.105	0.105	0.000	0.000	0.000	0.000
114	A	111	ALA	0	-0.062	-0.026	28.979	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	112	HIS	0	-0.013	-0.024	27.820	0.008	0.008	0.000	0.000	0.000	0.000
116	A	113	PHE	0	0.012	0.013	23.340	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.845	-0.890	23.646	-0.178	-0.178	0.000	0.000	0.000	0.000
118	A	115	GLY	0	-0.012	-0.003	25.989	0.008	0.008	0.000	0.000	0.000	0.000
119	A	116	ASP	-1	-0.914	-0.964	27.571	-0.124	-0.124	0.000	0.000	0.000	0.000
120	A	117	PHE	0	-0.059	-0.047	29.300	0.000	0.000	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.863	-0.886	21.363	-0.268	-0.268	0.000	0.000	0.000	0.000
122	A	119	THR	0	-0.039	-0.024	23.340	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	120	ASP	-1	-0.819	-0.914	18.459	-0.408	-0.408	0.000	0.000	0.000	0.000
124	A	121	PHE	0	0.008	0.014	17.119	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	122	ILE	0	0.013	0.023	22.373	0.020	0.020	0.000	0.000	0.000	0.000
126	A	123	THR	0	-0.019	-0.032	26.092	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	124	LEU	0	-0.009	0.002	27.866	0.008	0.008	0.000	0.000	0.000	0.000
128	A	125	ASN	0	0.006	-0.014	30.714	0.001	0.001	0.000	0.000	0.000	0.000
129	A	126	PRO	0	0.055	0.031	32.662	0.001	0.001	0.000	0.000	0.000	0.000
130	A	127	TYR	0	-0.044	-0.013	34.364	0.005	0.005	0.000	0.000	0.000	0.000
131	A	128	MET	0	-0.025	-0.018	37.611	0.004	0.004	0.000	0.000	0.000	0.000
132	A	129	GLY	0	0.061	0.050	36.633	0.004	0.004	0.000	0.000	0.000	0.000
133	A	130	MET	0	0.014	0.015	30.625	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	131	ASP	-1	-0.832	-0.896	32.258	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	132	SER	0	-0.062	-0.048	33.646	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	133	ILE	0	-0.032	-0.044	27.575	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	134	GLU	-1	-0.868	-0.955	28.228	-0.136	-0.136	0.000	0.000	0.000	0.000
138	A	135	PRO	0	-0.066	-0.025	28.147	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	136	TYR	0	0.047	0.019	25.680	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.770	-0.871	23.738	-0.210	-0.210	0.000	0.000	0.000	0.000
141	A	138	GLU	-1	-0.899	-0.918	22.712	-0.177	-0.177	0.000	0.000	0.000	0.000
142	A	139	TYR	0	-0.085	-0.095	21.671	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	140	ILE	0	-0.022	-0.008	19.554	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.982	-0.991	18.144	-0.313	-0.313	0.000	0.000	0.000	0.000
145	A	142	LYS	1	0.942	0.972	17.346	0.221	0.221	0.000	0.000	0.000	0.000
146	A	143	GLY	0	-0.046	-0.008	14.037	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	144	ASP	-1	-0.902	-0.961	13.869	-0.615	-0.615	0.000	0.000	0.000	0.000
148	A	145	LYS	1	0.730	0.849	15.923	0.327	0.327	0.000	0.000	0.000	0.000
149	A	146	GLY	0	0.023	-0.002	19.022	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	147	VAL	0	-0.032	-0.011	20.336	0.026	0.026	0.000	0.000	0.000	0.000
151	A	148	PHE	0	-0.025	-0.007	20.853	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	149	VAL	0	0.015	0.002	25.859	0.013	0.013	0.000	0.000	0.000	0.000
153	A	150	LEU	0	-0.048	-0.035	28.997	0.002	0.002	0.000	0.000	0.000	0.000
154	A	151	LEU	0	0.023	0.026	30.588	0.002	0.002	0.000	0.000	0.000	0.000
155	A	152	ARG	1	0.850	0.947	32.842	0.090	0.090	0.000	0.000	0.000	0.000
156	A	153	THR	0	0.004	-0.024	33.812	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	154	SER	0	-0.024	-0.023	35.670	0.004	0.004	0.000	0.000	0.000	0.000
158	A	155	ASN	0	0.020	0.035	37.530	0.002	0.002	0.000	0.000	0.000	0.000
159	A	156	PRO	0	0.037	-0.003	40.183	0.000	0.000	0.000	0.000	0.000	0.000
160	A	157	GLY	0	0.043	0.023	43.292	0.001	0.001	0.000	0.000	0.000	0.000
161	A	158	ALA	0	-0.004	0.016	39.697	0.000	0.000	0.000	0.000	0.000	0.000
162	A	159	LYS	1	0.896	0.924	41.599	0.062	0.062	0.000	0.000	0.000	0.000
163	A	160	ASP	-1	-0.913	-0.929	44.702	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	161	PHE	0	-0.007	-0.035	42.980	0.001	0.001	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.833	-0.912	37.882	-0.094	-0.094	0.000	0.000	0.000	0.000
166	A	163	VAL	0	-0.003	-0.012	40.180	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	164	LEU	0	-0.033	0.010	42.032	0.003	0.003	0.000	0.000	0.000	0.000
168	A	165	PRO	0	0.011	-0.002	43.530	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	166	VAL	0	-0.003	-0.005	42.221	0.001	0.001	0.000	0.000	0.000	0.000
170	A	167	ASP	-1	-0.878	-0.935	42.867	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	168	GLY	0	-0.055	-0.038	43.529	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.785	-0.862	37.692	-0.076	-0.076	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.896	-0.933	39.037	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	171	PHE	0	-0.001	-0.005	39.077	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	172	PHE	0	0.016	-0.006	34.432	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	173	TYR	0	0.028	0.005	33.518	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	174	LYS	1	0.850	0.936	34.498	0.072	0.072	0.000	0.000	0.000	0.000
178	A	175	VAL	0	-0.002	0.003	32.517	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	176	GLY	0	0.060	0.006	30.695	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	177	ASP	-1	-0.817	-0.871	29.732	-0.116	-0.116	0.000	0.000	0.000	0.000
181	A	178	LYS	1	0.883	0.942	30.271	0.102	0.102	0.000	0.000	0.000	0.000
182	A	179	MET	0	0.007	0.011	27.319	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	180	ARG	1	0.952	0.979	25.827	0.109	0.109	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.924	-0.979	25.258	-0.154	-0.154	0.000	0.000	0.000	0.000
185	A	182	LEU	0	-0.063	-0.017	24.953	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	183	ASN	0	-0.004	-0.010	20.505	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.875	-0.939	20.556	-0.239	-0.239	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.797	0.909	20.535	0.182	0.182	0.000	0.000	0.000	0.000
189	A	186	TYR	0	-0.089	-0.073	17.524	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	187	ILE	0	-0.039	-0.003	15.296	-0.052	-0.052	0.000	0.000	0.000	0.000
191	A	188	GLY	0	-0.018	-0.018	12.385	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	189	LYS	1	0.859	0.903	6.875	1.147	1.147	0.000	0.000	0.000	0.000
193	A	190	SER	0	-0.035	-0.030	9.990	0.160	0.160	0.000	0.000	0.000	0.000
194	A	191	GLY	0	-0.013	0.012	11.600	0.090	0.090	0.000	0.000	0.000	0.000
195	A	192	PHE	0	0.021	0.019	14.638	0.051	0.051	0.000	0.000	0.000	0.000
196	A	193	GLY	0	0.011	0.009	15.476	-0.073	-0.073	0.000	0.000	0.000	0.000
197	A	194	PRO	0	-0.055	-0.024	16.863	0.006	0.006	0.000	0.000	0.000	0.000
198	A	195	ILE	0	0.004	0.001	18.764	0.023	0.023	0.000	0.000	0.000	0.000
199	A	196	GLY	0	0.052	0.027	22.446	0.007	0.007	0.000	0.000	0.000	0.000
200	A	197	LEU	0	-0.034	-0.014	23.611	0.018	0.018	0.000	0.000	0.000	0.000
201	A	198	VAL	0	-0.045	-0.020	26.621	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	199	VAL	0	0.027	0.011	28.336	0.010	0.010	0.000	0.000	0.000	0.000
203	A	200	GLY	0	-0.018	-0.024	30.010	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	201	ALA	0	0.015	0.003	31.911	0.001	0.001	0.000	0.000	0.000	0.000
205	A	202	THR	0	-0.079	-0.056	33.407	0.005	0.005	0.000	0.000	0.000	0.000
206	A	203	HIS	0	0.014	-0.006	36.779	0.006	0.006	0.000	0.000	0.000	0.000
207	A	204	SER	0	0.058	0.020	35.552	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	205	GLU	-1	-0.951	-0.966	35.189	-0.056	-0.056	0.000	0.000	0.000	0.000
209	A	206	GLU	-1	-0.811	-0.893	35.425	-0.081	-0.081	0.000	0.000	0.000	0.000
210	A	207	VAL	0	-0.026	-0.014	31.470	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	208	GLU	-1	-0.837	-0.915	30.917	-0.065	-0.065	0.000	0.000	0.000	0.000
212	A	209	LYS	1	0.841	0.933	30.855	0.069	0.069	0.000	0.000	0.000	0.000
213	A	210	ILE	0	-0.024	-0.018	29.263	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	211	ARG	1	0.821	0.906	22.628	0.165	0.165	0.000	0.000	0.000	0.000
215	A	212	LYS	1	0.957	0.986	26.178	0.061	0.061	0.000	0.000	0.000	0.000
216	A	213	ARG	1	0.656	0.798	27.387	0.092	0.092	0.000	0.000	0.000	0.000
217	A	214	TYR	0	-0.025	-0.056	26.023	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	215	ASP	-1	-0.858	-0.919	22.918	-0.167	-0.167	0.000	0.000	0.000	0.000
219	A	216	LYS	1	0.970	1.009	18.807	0.210	0.210	0.000	0.000	0.000	0.000
220	A	217	MET	0	-0.045	-0.016	19.981	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	218	PHE	0	0.024	0.021	16.197	0.013	0.013	0.000	0.000	0.000	0.000
222	A	219	PHE	0	-0.009	-0.003	21.128	0.014	0.014	0.000	0.000	0.000	0.000
223	A	220	LEU	0	-0.004	0.003	23.562	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	221	ILE	0	0.050	0.016	25.489	0.015	0.015	0.000	0.000	0.000	0.000
225	A	222	PRO	0	-0.059	-0.038	28.044	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	223	GLY	0	0.015	0.006	30.433	0.001	0.001	0.000	0.000	0.000	0.000
227	A	224	PHE	0	-0.025	-0.015	29.570	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	225	GLY	0	-0.004	0.009	33.576	0.001	0.001	0.000	0.000	0.000	0.000
229	A	226	ALA	0	0.029	0.009	35.673	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	227	GLN	0	-0.031	-0.010	37.914	0.008	0.008	0.000	0.000	0.000	0.000
231	A	228	LYS	1	0.994	0.974	36.939	0.034	0.034	0.000	0.000	0.000	0.000
232	A	229	ALA	0	0.011	0.004	35.982	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	230	ASP	-1	-0.867	-0.922	35.237	-0.067	-0.067	0.000	0.000	0.000	0.000
234	A	231	SER	0	0.064	0.037	31.352	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	232	MET	0	0.002	0.024	30.843	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	233	ASN	0	-0.012	-0.036	31.520	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	234	VAL	0	0.015	0.010	27.443	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	235	TYR	0	0.011	0.007	25.176	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	236	LYS	1	0.827	0.906	26.722	0.053	0.053	0.000	0.000	0.000	0.000
240	A	237	LEU	0	-0.060	-0.009	27.199	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	238	LEU	0	-0.055	-0.012	21.932	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	239	GLU	-1	-0.879	-0.958	20.629	-0.143	-0.143	0.000	0.000	0.000	0.000
243	A	240	GLY	0	-0.030	-0.017	19.701	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	241	LEU	0	-0.062	-0.031	18.675	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	242	ASN	0	0.070	0.026	14.051	-0.042	-0.042	0.000	0.000	0.000	0.000
246	A	243	GLY	0	0.059	0.028	17.810	0.026	0.026	0.000	0.000	0.000	0.000
247	A	244	GLY	0	0.009	0.003	19.587	0.016	0.016	0.000	0.000	0.000	0.000
248	A	245	VAL	0	-0.035	-0.010	19.690	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	246	VAL	0	0.003	0.004	22.211	0.013	0.013	0.000	0.000	0.000	0.000
250	A	247	ASN	0	-0.026	-0.028	25.520	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	248	SER	0	-0.009	-0.006	27.293	0.016	0.016	0.000	0.000	0.000	0.000
252	A	249	SER	0	0.032	0.003	28.914	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	250	ARG	1	0.951	0.968	31.522	0.082	0.082	0.000	0.000	0.000	0.000
254	A	251	ALA	0	-0.009	0.013	32.716	0.004	0.004	0.000	0.000	0.000	0.000
255	A	252	ILE	0	0.019	0.012	27.233	0.006	0.006	0.000	0.000	0.000	0.000
256	A	253	LEU	0	-0.003	-0.003	30.986	0.005	0.005	0.000	0.000	0.000	0.000
257	A	254	LYS	1	0.928	0.963	33.241	0.069	0.069	0.000	0.000	0.000	0.000
258	A	255	ASN	0	-0.024	-0.007	33.060	0.009	0.009	0.000	0.000	0.000	0.000
259	A	256	TRP	0	0.029	0.007	35.666	0.007	0.007	0.000	0.000	0.000	0.000
260	A	257	GLN	0	-0.040	-0.019	37.055	0.004	0.004	0.000	0.000	0.000	0.000
261	A	258	ASN	0	-0.072	-0.021	37.811	0.004	0.004	0.000	0.000	0.000	0.000
262	A	259	TYR	0	-0.023	-0.009	36.421	0.004	0.004	0.000	0.000	0.000	0.000
263	A	260	GLU	-1	-0.913	-0.949	40.871	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	261	ASP	-1	-0.800	-0.891	39.286	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	262	GLY	0	0.014	-0.009	37.923	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	263	SER	0	-0.057	-0.034	37.633	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	264	GLU	-1	-0.906	-0.948	38.107	-0.045	-0.045	0.000	0.000	0.000	0.000
268	A	265	LYS	1	0.822	0.920	34.305	0.036	0.036	0.000	0.000	0.000	0.000
269	A	266	VAL	0	0.055	0.020	32.602	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	267	GLY	0	0.022	0.010	29.826	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	268	TYR	0	-0.027	-0.009	29.204	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	269	TYR	0	-0.046	-0.058	30.357	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	270	ALA	0	0.014	0.026	28.996	0.000	0.000	0.000	0.000	0.000	0.000
274	A	271	ARG	1	0.844	0.898	21.897	0.098	0.098	0.000	0.000	0.000	0.000
275	A	272	LYS	1	0.894	0.962	27.059	0.044	0.044	0.000	0.000	0.000	0.000
276	A	273	LYS	1	0.929	0.978	29.398	0.069	0.069	0.000	0.000	0.000	0.000
277	A	274	ALA	0	0.026	0.013	24.667	0.000	0.000	0.000	0.000	0.000	0.000
278	A	275	ILE	0	0.028	0.004	23.954	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	276	GLU	-1	-0.910	-0.966	25.832	-0.053	-0.053	0.000	0.000	0.000	0.000
280	A	277	THR	0	-0.043	-0.019	27.036	0.003	0.003	0.000	0.000	0.000	0.000
281	A	278	TYR	0	-0.006	0.001	19.702	0.003	0.003	0.000	0.000	0.000	0.000
282	A	279	GLU	-1	-0.933	-0.983	24.616	-0.045	-0.045	0.000	0.000	0.000	0.000
283	A	280	GLU	-1	-0.989	-0.985	26.969	-0.061	-0.061	0.000	0.000	0.000	0.000
284	A	281	ILE	0	-0.044	-0.028	26.220	0.004	0.004	0.000	0.000	0.000	0.000
285	A	282	LYS	1	0.926	0.951	22.201	0.035	0.035	0.000	0.000	0.000	0.000
286	A	283	ALA	0	-0.020	-0.003	26.077	0.008	0.008	0.000	0.000	0.000	0.000
287	A	284	ASN	0	-0.075	-0.056	29.233	0.011	0.011	0.000	0.000	0.000	0.000
288	A	285	GLU	-1	-0.886	-0.923	23.617	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	286	VAL	0	-0.072	-0.024	28.313	0.008	0.008	0.000	0.000	0.000	0.000

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