FMO DATABASE

FMODB ID: 6NVRZ

Calculation Name: 2WFM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WFM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SE93

Base Structure: X-ray

Registration Date: 2023-09-19

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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3540162.853953
FMO2-HF: Nuclear repulsion	3435918.847165
FMO2-HF: Total energy	-104244.006788
FMO2-MP2: Total energy	-104535.106649

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:9:GLN)

Summations of interaction energy for fragment #1(A:9:GLN)

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.
2.434	4.664	-0.008	-0.789	-1.431	0.001

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.029

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	11	LYS	1	0.874	0.944	3.506	3.100	5.159	-0.007	-0.756	-1.295	0.001
4	A	12	HIS	0	0.014	-0.001	5.746	0.398	0.398	0.000	0.000	0.000	0.000
5	A	13	PHE	0	0.017	-0.001	8.552	-0.153	-0.153	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.017	0.007	11.838	0.130	0.130	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.026	-0.016	15.196	-0.075	-0.075	0.000	0.000	0.000	0.000
8	A	16	VAL	0	0.035	0.003	17.981	0.045	0.045	0.000	0.000	0.000	0.000
9	A	17	HIS	0	-0.011	0.005	21.281	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.064	0.022	24.563	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	19	GLY	0	0.008	0.005	27.553	0.016	0.016	0.000	0.000	0.000	0.000
12	A	20	CYS	0	-0.019	0.017	31.131	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	21	LEU	0	0.003	0.021	28.333	0.004	0.004	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.053	0.000	27.565	0.008	0.008	0.000	0.000	0.000	0.000
15	A	23	ALA	0	0.023	0.001	23.228	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	24	TRP	0	0.041	0.009	23.731	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.019	0.010	23.888	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	26	TRP	0	-0.024	-0.028	19.921	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	27	TYR	0	-0.037	-0.029	20.628	0.020	0.020	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.778	0.887	21.524	0.034	0.034	0.000	0.000	0.000	0.000
21	A	29	LEU	0	0.005	-0.001	15.822	0.002	0.002	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.841	0.904	16.312	-0.407	-0.407	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.087	0.044	15.294	0.040	0.040	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.048	-0.005	15.097	0.037	0.037	0.000	0.000	0.000	0.000
25	A	33	LEU	0	-0.010	-0.011	11.593	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.810	-0.895	10.403	0.501	0.501	0.000	0.000	0.000	0.000
27	A	35	SER	0	-0.060	-0.039	11.101	0.182	0.182	0.000	0.000	0.000	0.000
28	A	36	ALA	0	-0.090	-0.036	8.575	0.075	0.075	0.000	0.000	0.000	0.000
29	A	37	GLY	0	0.009	0.013	6.835	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	38	HIS	0	-0.008	0.008	4.403	1.069	1.240	-0.001	-0.033	-0.136	0.000
31	A	39	LYS	1	0.924	0.970	8.472	-1.144	-1.144	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.023	-0.016	10.918	-0.236	-0.236	0.000	0.000	0.000	0.000
33	A	41	THR	0	-0.004	-0.002	13.954	0.086	0.086	0.000	0.000	0.000	0.000
34	A	42	ALA	0	-0.024	-0.013	16.705	-0.071	-0.071	0.000	0.000	0.000	0.000
35	A	43	VAL	0	0.003	0.003	19.662	0.026	0.026	0.000	0.000	0.000	0.000
36	A	44	ASP	-1	-0.813	-0.897	22.133	0.078	0.078	0.000	0.000	0.000	0.000
37	A	45	LEU	0	-0.001	-0.006	24.241	0.010	0.010	0.000	0.000	0.000	0.000
38	A	46	SER	0	-0.010	-0.031	27.303	0.012	0.012	0.000	0.000	0.000	0.000
39	A	47	ALA	0	-0.072	-0.033	30.743	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	48	ALA	0	-0.028	0.009	29.318	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	49	GLY	0	0.061	0.023	29.397	0.013	0.013	0.000	0.000	0.000	0.000
42	A	50	ILE	0	-0.052	-0.021	28.993	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.011	0.018	28.618	0.006	0.006	0.000	0.000	0.000	0.000
44	A	52	PRO	0	0.019	0.006	31.189	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.852	0.946	33.324	-0.096	-0.096	0.000	0.000	0.000	0.000
46	A	54	ARG	1	0.853	0.876	35.515	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	55	LEU	0	0.042	0.012	35.928	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	56	ASP	-1	-0.816	-0.880	37.921	0.033	0.033	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.854	-0.908	37.724	0.068	0.068	0.000	0.000	0.000	0.000
50	A	58	ILE	0	-0.040	-0.016	33.779	0.003	0.003	0.000	0.000	0.000	0.000
51	A	59	HIS	0	0.001	-0.006	36.930	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	60	THR	0	-0.041	-0.028	34.624	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	61	PHE	0	0.019	-0.010	27.525	0.006	0.006	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.949	0.966	27.883	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	63	ASP	-1	-0.806	-0.880	29.846	0.042	0.042	0.000	0.000	0.000	0.000
56	A	64	TYR	0	-0.017	-0.013	28.820	0.014	0.014	0.000	0.000	0.000	0.000
57	A	65	SER	0	0.010	-0.009	25.786	0.000	0.000	0.000	0.000	0.000	0.000
58	A	66	GLU	-1	-0.876	-0.936	25.499	0.086	0.086	0.000	0.000	0.000	0.000
59	A	67	PRO	0	0.019	0.019	25.270	0.014	0.014	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.045	-0.017	18.984	0.021	0.021	0.000	0.000	0.000	0.000
61	A	69	MET	0	-0.055	-0.023	20.855	0.005	0.005	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.896	-0.950	22.069	0.185	0.185	0.000	0.000	0.000	0.000
63	A	71	VAL	0	-0.015	-0.005	17.107	0.041	0.041	0.000	0.000	0.000	0.000
64	A	72	MET	0	-0.068	-0.032	15.573	0.047	0.047	0.000	0.000	0.000	0.000
65	A	73	ALA	0	-0.014	-0.002	17.949	0.023	0.023	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.075	-0.025	18.733	0.039	0.039	0.000	0.000	0.000	0.000
67	A	75	ILE	0	-0.051	-0.014	12.655	0.096	0.096	0.000	0.000	0.000	0.000
68	A	76	PRO	0	0.035	0.024	12.308	-0.086	-0.086	0.000	0.000	0.000	0.000
69	A	77	PRO	0	0.031	-0.004	13.678	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	78	ASP	-1	-0.927	-0.951	9.694	1.039	1.039	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.878	-0.921	8.773	1.393	1.393	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.828	0.890	8.528	0.007	0.007	0.000	0.000	0.000	0.000
73	A	81	VAL	0	0.024	0.016	8.729	0.144	0.144	0.000	0.000	0.000	0.000
74	A	82	VAL	0	-0.057	-0.021	8.364	-0.189	-0.189	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.003	0.008	11.115	0.112	0.112	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.016	0.015	14.946	-0.085	-0.085	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.021	0.015	17.046	0.062	0.062	0.000	0.000	0.000	0.000
78	A	86	HIS	0	0.006	0.016	20.773	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	87	SER	0	0.076	0.049	23.789	0.028	0.028	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.022	-0.021	26.604	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.036	0.024	24.271	0.006	0.006	0.000	0.000	0.000	0.000
82	A	90	GLY	0	-0.032	-0.013	23.119	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	91	MET	0	-0.012	-0.007	24.101	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	92	SER	0	-0.001	0.001	23.976	0.002	0.002	0.000	0.000	0.000	0.000
85	A	93	LEU	0	0.005	0.008	18.524	0.014	0.014	0.000	0.000	0.000	0.000
86	A	94	GLY	0	0.047	0.017	21.219	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	95	LEU	0	0.002	-0.005	23.487	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	96	ALA	0	0.029	0.018	19.369	0.013	0.013	0.000	0.000	0.000	0.000
89	A	97	MET	0	-0.047	-0.015	18.433	0.007	0.007	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.742	-0.842	20.312	-0.136	-0.136	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.085	-0.046	22.806	0.008	0.008	0.000	0.000	0.000	0.000
92	A	100	TYR	0	0.006	-0.008	18.292	0.019	0.019	0.000	0.000	0.000	0.000
93	A	101	PRO	0	0.035	0.037	17.509	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.872	-0.958	15.782	-0.063	-0.063	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.825	0.920	13.340	-0.352	-0.352	0.000	0.000	0.000	0.000
96	A	104	ILE	0	0.035	0.033	12.662	0.046	0.046	0.000	0.000	0.000	0.000
97	A	105	SER	0	-0.071	-0.032	8.654	-0.169	-0.169	0.000	0.000	0.000	0.000
98	A	106	VAL	0	-0.034	-0.031	10.635	-0.101	-0.101	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.024	0.021	12.911	0.060	0.060	0.000	0.000	0.000	0.000
100	A	108	VAL	0	-0.029	-0.034	14.104	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	109	PHE	0	0.015	0.000	16.945	0.065	0.065	0.000	0.000	0.000	0.000
102	A	110	MET	0	0.006	0.003	20.323	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	111	SER	0	0.056	0.027	22.158	0.023	0.023	0.000	0.000	0.000	0.000
104	A	112	ALA	0	-0.028	-0.004	23.926	0.025	0.025	0.000	0.000	0.000	0.000
105	A	113	MET	0	-0.019	0.018	25.955	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.004	0.012	22.505	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.013	-0.007	24.620	0.004	0.004	0.000	0.000	0.000	0.000
108	A	116	ASP	-1	-0.679	-0.804	26.286	-0.212	-0.212	0.000	0.000	0.000	0.000
109	A	117	PRO	0	0.003	0.015	26.602	0.018	0.018	0.000	0.000	0.000	0.000
110	A	118	ASN	0	-0.081	-0.041	29.148	0.021	0.021	0.000	0.000	0.000	0.000
111	A	119	HIS	1	0.806	0.888	32.032	0.157	0.157	0.000	0.000	0.000	0.000
112	A	120	SER	0	0.030	0.020	32.811	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.020	-0.007	29.926	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	122	THR	0	0.001	-0.008	32.884	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	123	TYR	0	0.022	0.023	33.322	0.002	0.002	0.000	0.000	0.000	0.000
116	A	124	PRO	0	0.023	-0.003	30.730	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.009	0.000	31.356	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	126	GLU	-1	-0.865	-0.922	35.744	-0.081	-0.081	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.811	0.885	35.441	0.119	0.119	0.000	0.000	0.000	0.000
120	A	128	TYR	0	-0.008	-0.036	34.836	0.001	0.001	0.000	0.000	0.000	0.000
121	A	129	ASN	0	-0.024	-0.018	36.865	0.003	0.003	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.838	-0.896	40.108	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.874	0.942	36.742	0.134	0.134	0.000	0.000	0.000	0.000
124	A	132	CYS	0	-0.057	-0.008	37.171	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.034	0.030	40.718	0.003	0.003	0.000	0.000	0.000	0.000
126	A	134	ALA	0	0.011	-0.013	42.896	0.000	0.000	0.000	0.000	0.000	0.000
127	A	135	ASP	-1	-0.897	-0.946	44.876	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	136	MET	0	-0.023	0.000	39.002	0.000	0.000	0.000	0.000	0.000	0.000
129	A	137	MET	0	-0.004	-0.014	36.905	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.009	0.006	41.084	0.005	0.005	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.783	-0.892	43.006	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.022	-0.012	40.420	0.005	0.005	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.064	-0.017	42.541	0.002	0.002	0.000	0.000	0.000	0.000
134	A	142	PHE	0	0.026	-0.010	39.909	0.001	0.001	0.000	0.000	0.000	0.000
135	A	143	SER	0	-0.015	0.000	43.867	0.002	0.002	0.000	0.000	0.000	0.000
136	A	144	THR	0	0.023	0.004	44.322	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	TYR	0	-0.046	-0.032	38.345	0.001	0.001	0.000	0.000	0.000	0.000
138	A	146	GLY	0	0.045	0.021	44.151	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	147	ASN	0	-0.067	-0.037	44.964	0.000	0.000	0.000	0.000	0.000	0.000
140	A	148	PRO	0	0.033	0.004	47.367	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	149	GLU	-1	-0.863	-0.925	49.242	0.002	0.002	0.000	0.000	0.000	0.000
142	A	150	ASN	0	-0.104	-0.060	43.769	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.028	0.056	44.609	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	GLY	0	0.060	0.018	41.694	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	153	MET	0	-0.023	-0.020	40.741	0.001	0.001	0.000	0.000	0.000	0.000
146	A	154	SER	0	-0.040	0.008	39.531	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	MET	0	-0.016	-0.024	36.441	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	156	ILE	0	0.028	0.015	38.685	0.005	0.005	0.000	0.000	0.000	0.000
149	A	157	LEU	0	0.037	0.009	33.918	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	158	GLY	0	0.044	0.030	38.675	0.006	0.006	0.000	0.000	0.000	0.000
151	A	159	PRO	0	0.016	-0.006	40.044	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	160	GLN	0	0.007	-0.007	40.330	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	161	PHE	0	-0.005	0.001	35.766	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	162	MET	0	-0.016	-0.007	34.801	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	163	ALA	0	-0.001	-0.008	36.027	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.026	-0.017	37.429	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	165	LYS	1	0.841	0.913	36.546	0.059	0.059	0.000	0.000	0.000	0.000
158	A	166	MET	0	-0.063	-0.014	31.617	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	167	PHE	0	0.020	-0.015	30.447	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	168	GLN	0	-0.015	0.014	32.819	0.007	0.007	0.000	0.000	0.000	0.000
161	A	169	ASN	0	-0.055	-0.039	30.422	0.009	0.009	0.000	0.000	0.000	0.000
162	A	170	CYS	0	-0.117	-0.046	29.794	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.027	-0.031	31.046	0.002	0.002	0.000	0.000	0.000	0.000
164	A	172	VAL	0	0.062	0.008	32.992	0.000	0.000	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.853	-0.906	32.577	0.012	0.012	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.772	-0.857	28.909	0.002	0.002	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.008	0.017	31.869	0.003	0.003	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.833	-0.906	34.850	0.018	0.018	0.000	0.000	0.000	0.000
169	A	177	LEU	0	0.010	0.007	29.326	0.006	0.006	0.000	0.000	0.000	0.000
170	A	178	ALA	0	-0.001	-0.014	32.548	0.005	0.005	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.785	0.865	33.927	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	180	MET	0	-0.064	-0.016	36.084	0.005	0.005	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.037	-0.018	31.187	0.008	0.008	0.000	0.000	0.000	0.000
174	A	182	THR	0	-0.088	-0.028	33.932	0.001	0.001	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.816	0.900	33.731	-0.059	-0.059	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.009	-0.009	36.033	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.025	0.005	34.926	0.005	0.005	0.000	0.000	0.000	0.000
178	A	186	SER	0	-0.014	-0.039	34.595	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	187	LEU	0	0.006	-0.003	33.090	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	188	PHE	0	-0.013	-0.005	33.155	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	189	PHE	0	0.034	0.036	36.199	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	190	GLN	0	0.063	0.021	37.819	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	191	ASP	-1	-0.836	-0.917	35.268	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	192	LEU	0	0.023	0.000	31.630	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	193	ALA	0	-0.040	-0.027	35.436	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.808	0.901	38.194	0.021	0.021	0.000	0.000	0.000	0.000
187	A	195	ALA	0	-0.023	0.013	33.202	0.003	0.003	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.936	0.963	32.058	0.040	0.040	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.889	0.942	31.810	0.125	0.125	0.000	0.000	0.000	0.000
190	A	198	PHE	0	0.001	-0.008	26.505	0.004	0.004	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.040	-0.050	27.078	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.002	-0.032	26.058	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.905	-0.943	24.703	-0.180	-0.180	0.000	0.000	0.000	0.000
194	A	202	ARG	1	0.850	0.933	22.752	0.063	0.063	0.000	0.000	0.000	0.000
195	A	203	TYR	0	0.007	-0.010	21.682	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	204	GLY	0	-0.055	-0.034	21.496	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	205	SER	0	-0.070	-0.025	20.027	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	206	VAL	0	-0.047	-0.015	15.712	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	207	LYS	1	0.934	0.979	10.837	1.284	1.284	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.913	0.945	16.105	0.382	0.382	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.019	-0.014	15.671	-0.059	-0.059	0.000	0.000	0.000	0.000
202	A	210	TYR	0	0.002	-0.016	17.753	0.056	0.056	0.000	0.000	0.000	0.000
203	A	211	ILE	0	-0.020	-0.013	16.662	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	212	PHE	0	0.000	-0.023	20.937	0.032	0.032	0.000	0.000	0.000	0.000
205	A	213	CYS	0	0.004	0.015	24.114	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	214	ASN	0	-0.032	-0.055	26.257	0.010	0.010	0.000	0.000	0.000	0.000
207	A	215	GLU	-1	-0.812	-0.880	29.134	-0.109	-0.109	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.782	-0.885	29.290	-0.114	-0.114	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.854	0.899	31.314	0.103	0.103	0.000	0.000	0.000	0.000
210	A	218	SER	0	-0.090	-0.031	32.325	0.009	0.009	0.000	0.000	0.000	0.000
211	A	219	PHE	0	-0.055	-0.027	28.349	0.002	0.002	0.000	0.000	0.000	0.000
212	A	220	PRO	0	0.108	0.060	31.381	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	221	VAL	0	0.051	0.022	29.094	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	222	GLU	-1	-0.930	-0.968	31.114	-0.160	-0.160	0.000	0.000	0.000	0.000
215	A	223	PHE	0	-0.031	-0.011	32.042	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	224	GLN	0	-0.023	-0.017	27.276	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.932	0.963	28.135	0.210	0.210	0.000	0.000	0.000	0.000
218	A	226	TRP	0	0.068	0.058	29.715	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	227	PHE	0	0.008	0.014	27.100	0.000	0.000	0.000	0.000	0.000	0.000
220	A	228	VAL	0	-0.033	-0.018	24.211	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.955	-0.985	26.622	-0.240	-0.240	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.107	-0.063	29.561	0.004	0.004	0.000	0.000	0.000	0.000
223	A	231	VAL	0	-0.028	-0.005	25.551	0.005	0.005	0.000	0.000	0.000	0.000
224	A	232	GLY	0	0.012	0.021	24.918	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	233	ALA	0	-0.048	-0.041	19.962	0.004	0.004	0.000	0.000	0.000	0.000
226	A	234	ASP	-1	-0.861	-0.927	16.618	-0.623	-0.623	0.000	0.000	0.000	0.000
227	A	235	LYS	1	0.794	0.895	11.458	1.358	1.358	0.000	0.000	0.000	0.000
228	A	236	VAL	0	0.016	0.014	17.791	0.037	0.037	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.824	0.908	15.553	0.689	0.689	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.869	-0.915	20.017	-0.250	-0.250	0.000	0.000	0.000	0.000
231	A	239	ILE	0	0.007	0.005	19.844	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.894	0.941	23.608	0.287	0.287	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.879	-0.946	26.647	-0.142	-0.142	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.009	0.018	24.714	0.014	0.014	0.000	0.000	0.000	0.000
235	A	243	ASP	-1	-0.747	-0.841	26.869	-0.100	-0.100	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.020	0.008	27.805	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	245	MET	0	-0.039	-0.008	26.855	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	246	GLY	0	0.134	0.062	24.105	0.006	0.006	0.000	0.000	0.000	0.000
239	A	247	MET	0	-0.070	-0.023	21.400	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.065	-0.030	22.524	0.023	0.023	0.000	0.000	0.000	0.000
241	A	249	SER	0	0.057	-0.014	25.580	0.003	0.003	0.000	0.000	0.000	0.000
242	A	250	GLN	0	-0.047	-0.023	23.121	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	251	PRO	0	0.022	0.024	20.239	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	252	ARG	1	0.961	0.963	17.989	0.032	0.032	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.842	-0.916	17.472	-0.366	-0.366	0.000	0.000	0.000	0.000
246	A	254	VAL	0	0.021	0.010	17.258	-0.070	-0.070	0.000	0.000	0.000	0.000
247	A	255	CYS	0	-0.061	-0.024	13.155	-0.078	-0.078	0.000	0.000	0.000	0.000
248	A	256	LYS	1	0.895	0.942	13.158	0.324	0.324	0.000	0.000	0.000	0.000
249	A	257	CYS	0	0.007	0.003	13.389	-0.124	-0.124	0.000	0.000	0.000	0.000
250	A	258	LEU	0	0.018	0.010	11.875	-0.104	-0.104	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.009	-0.009	7.908	-0.096	-0.096	0.000	0.000	0.000	0.000
252	A	260	ASP	-1	-0.839	-0.901	8.757	-1.272	-1.272	0.000	0.000	0.000	0.000
253	A	261	ILE	0	-0.057	-0.054	10.638	-0.189	-0.189	0.000	0.000	0.000	0.000
254	A	262	SER	0	-0.006	-0.007	6.899	0.141	0.141	0.000	0.000	0.000	0.000
255	A	263	ASP	-1	-0.925	-0.931	5.337	-3.986	-3.986	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLN)