FMO DATABASE

FMODB ID: 89GJY

Calculation Name: 4APF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4APF

Chain ID: B

ChEMBL ID:

UniProt ID: Q13618

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:

Apendix: None

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	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5037553.700448
FMO2-HF: Nuclear repulsion	4893503.734395
FMO2-HF: Total energy	-144049.966053
FMO2-MP2: Total energy	-144458.202276

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(B:25:MET)

Summations of interaction energy for fragment #1(B:25:MET)

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.
-0.506	4.74	4.059	-2.937	-6.369	-0.007

Interaction energy analysis for fragmet #1(B:25:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.012

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	B	27	GLU	-1	-0.824	-0.927	3.837	-1.743	-0.593	0.002	-0.533	-0.620	0.001
4	B	28	LYS	1	0.861	0.937	6.253	2.340	2.340	0.000	0.000	0.000	0.000
5	B	29	TYR	0	0.053	0.026	2.214	-2.314	-0.038	3.948	-1.746	-4.478	-0.006
6	B	30	VAL	0	0.003	0.000	2.995	0.738	1.546	0.069	-0.263	-0.613	0.000
7	B	31	ASN	0	-0.029	-0.048	5.618	0.457	0.457	0.000	0.000	0.000	0.000
8	B	32	SER	0	-0.013	0.018	6.824	0.091	0.091	0.000	0.000	0.000	0.000
9	B	33	ILE	0	-0.033	-0.011	5.442	0.118	0.118	0.000	0.000	0.000	0.000
10	B	34	TRP	0	0.011	-0.004	9.240	-0.065	-0.065	0.000	0.000	0.000	0.000
11	B	35	ASP	-1	-0.911	-0.947	11.479	-0.277	-0.277	0.000	0.000	0.000	0.000
12	B	36	LEU	0	-0.043	-0.011	12.264	0.007	0.007	0.000	0.000	0.000	0.000
13	B	37	LEU	0	-0.029	-0.026	11.693	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	38	LYS	1	0.970	1.007	15.472	0.124	0.124	0.000	0.000	0.000	0.000
15	B	39	ASN	0	0.001	0.000	17.320	-0.038	-0.038	0.000	0.000	0.000	0.000
16	B	40	ALA	0	0.007	0.008	18.333	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	41	ILE	0	-0.009	-0.011	17.484	-0.009	-0.009	0.000	0.000	0.000	0.000
18	B	42	GLN	0	0.044	0.007	21.146	-0.024	-0.024	0.000	0.000	0.000	0.000
19	B	43	GLU	-1	-0.885	-0.941	22.721	0.039	0.039	0.000	0.000	0.000	0.000
20	B	44	ILE	0	-0.048	-0.025	22.094	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	45	GLN	0	-0.040	-0.025	24.391	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	46	ARG	1	0.853	0.939	24.090	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	47	LYS	1	0.809	0.916	29.119	-0.038	-0.038	0.000	0.000	0.000	0.000
24	B	48	ASN	0	0.015	-0.001	27.061	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	49	ASN	0	-0.014	-0.026	26.277	0.009	0.009	0.000	0.000	0.000	0.000
26	B	50	SER	0	-0.006	-0.005	25.914	0.018	0.018	0.000	0.000	0.000	0.000
27	B	51	GLY	0	0.006	0.010	25.190	0.012	0.012	0.000	0.000	0.000	0.000
28	B	52	LEU	0	-0.012	0.014	21.105	0.021	0.021	0.000	0.000	0.000	0.000
29	B	53	SER	0	0.029	0.021	19.244	0.000	0.000	0.000	0.000	0.000	0.000
30	B	54	PHE	0	0.038	0.000	19.359	0.031	0.031	0.000	0.000	0.000	0.000
31	B	55	GLU	-1	-0.835	-0.927	15.853	0.703	0.703	0.000	0.000	0.000	0.000
32	B	56	GLU	-1	-0.972	-0.981	14.119	0.596	0.596	0.000	0.000	0.000	0.000
33	B	57	LEU	0	0.052	0.028	14.185	0.111	0.111	0.000	0.000	0.000	0.000
34	B	58	TYR	0	0.032	0.026	14.883	0.016	0.016	0.000	0.000	0.000	0.000
35	B	59	ARG	1	0.918	0.961	11.011	-0.942	-0.942	0.000	0.000	0.000	0.000
36	B	60	ASN	0	-0.032	-0.035	10.195	0.357	0.357	0.000	0.000	0.000	0.000
37	B	61	ALA	0	0.067	0.030	9.933	0.132	0.132	0.000	0.000	0.000	0.000
38	B	62	TYR	0	-0.048	-0.022	11.140	-0.031	-0.031	0.000	0.000	0.000	0.000
39	B	63	THR	0	-0.012	-0.005	5.807	0.027	0.027	0.000	0.000	0.000	0.000
40	B	64	MET	0	-0.005	0.009	6.457	0.122	0.122	0.000	0.000	0.000	0.000
41	B	65	VAL	0	-0.003	-0.002	7.463	-0.335	-0.335	0.000	0.000	0.000	0.000
42	B	66	LEU	0	-0.046	-0.017	7.938	-0.162	-0.162	0.000	0.000	0.000	0.000
43	B	67	HIS	0	-0.087	-0.045	3.409	-0.586	0.014	0.022	-0.237	-0.386	-0.002
44	B	68	LYS	1	0.908	0.955	5.687	-0.480	-0.480	0.000	0.000	0.000	0.000
45	B	69	HIS	0	0.051	0.030	2.965	0.351	0.763	0.018	-0.158	-0.272	0.000
46	B	70	GLY	0	0.004	-0.009	7.951	0.103	0.103	0.000	0.000	0.000	0.000
47	B	71	GLU	-1	-0.888	-0.931	11.498	-0.344	-0.344	0.000	0.000	0.000	0.000
48	B	72	LYS	1	0.940	0.996	8.932	0.551	0.551	0.000	0.000	0.000	0.000
49	B	73	LEU	0	-0.006	-0.008	11.316	0.045	0.045	0.000	0.000	0.000	0.000
50	B	74	TYR	0	-0.004	-0.050	12.831	0.011	0.011	0.000	0.000	0.000	0.000
51	B	75	THR	0	-0.072	-0.048	15.311	0.022	0.022	0.000	0.000	0.000	0.000
52	B	76	GLY	0	0.034	0.020	15.232	0.006	0.006	0.000	0.000	0.000	0.000
53	B	77	LEU	0	-0.024	-0.023	16.370	0.020	0.020	0.000	0.000	0.000	0.000
54	B	78	ARG	1	0.970	0.973	18.554	0.140	0.140	0.000	0.000	0.000	0.000
55	B	79	GLU	-1	-0.947	-0.948	18.460	-0.225	-0.225	0.000	0.000	0.000	0.000
56	B	80	VAL	0	0.039	0.017	18.709	0.010	0.010	0.000	0.000	0.000	0.000
57	B	81	VAL	0	-0.024	-0.007	21.756	0.012	0.012	0.000	0.000	0.000	0.000
58	B	82	THR	0	-0.036	-0.036	24.299	0.005	0.005	0.000	0.000	0.000	0.000
59	B	83	GLU	-1	-0.934	-0.975	23.573	-0.089	-0.089	0.000	0.000	0.000	0.000
60	B	84	HIS	0	0.029	0.024	26.068	0.001	0.001	0.000	0.000	0.000	0.000
61	B	85	LEU	0	-0.019	-0.020	27.855	0.004	0.004	0.000	0.000	0.000	0.000
62	B	86	ILE	0	-0.040	-0.010	28.928	0.001	0.001	0.000	0.000	0.000	0.000
63	B	87	ASN	0	-0.030	-0.029	28.804	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	88	LYS	1	0.837	0.915	31.342	0.011	0.011	0.000	0.000	0.000	0.000
65	B	89	VAL	0	-0.012	-0.009	31.582	0.003	0.003	0.000	0.000	0.000	0.000
66	B	90	ARG	1	0.903	0.951	33.697	0.056	0.056	0.000	0.000	0.000	0.000
67	B	91	GLU	-1	-0.924	-0.961	35.734	-0.042	-0.042	0.000	0.000	0.000	0.000
68	B	92	ASP	-1	-0.784	-0.863	36.698	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	93	VAL	0	-0.037	-0.032	38.223	0.002	0.002	0.000	0.000	0.000	0.000
70	B	94	LEU	0	-0.049	-0.018	39.641	0.001	0.001	0.000	0.000	0.000	0.000
71	B	95	ASN	0	-0.049	-0.037	40.571	0.001	0.001	0.000	0.000	0.000	0.000
72	B	96	SER	0	-0.015	-0.004	43.279	0.001	0.001	0.000	0.000	0.000	0.000
73	B	97	LEU	0	0.011	0.005	44.826	0.002	0.002	0.000	0.000	0.000	0.000
74	B	98	ASN	0	-0.015	-0.019	46.846	0.002	0.002	0.000	0.000	0.000	0.000
75	B	99	ASN	0	-0.047	-0.021	47.335	0.002	0.002	0.000	0.000	0.000	0.000
76	B	100	ASN	0	0.042	0.026	47.438	0.001	0.001	0.000	0.000	0.000	0.000
77	B	101	PHE	0	0.071	0.083	43.561	0.001	0.001	0.000	0.000	0.000	0.000
78	B	102	LEU	0	0.054	0.015	44.498	0.001	0.001	0.000	0.000	0.000	0.000
79	B	103	GLN	0	-0.031	-0.002	44.131	0.001	0.001	0.000	0.000	0.000	0.000
80	B	104	THR	0	0.010	-0.032	41.032	0.003	0.003	0.000	0.000	0.000	0.000
81	B	105	LEU	0	0.008	0.014	39.285	0.000	0.000	0.000	0.000	0.000	0.000
82	B	106	ASN	0	0.011	-0.006	39.447	0.000	0.000	0.000	0.000	0.000	0.000
83	B	107	GLN	0	-0.051	-0.021	38.083	0.003	0.003	0.000	0.000	0.000	0.000
84	B	108	ALA	0	0.053	0.034	36.262	0.003	0.003	0.000	0.000	0.000	0.000
85	B	109	TRP	0	0.021	0.001	33.739	0.002	0.002	0.000	0.000	0.000	0.000
86	B	110	ASN	0	-0.015	-0.022	34.771	0.005	0.005	0.000	0.000	0.000	0.000
87	B	111	ASP	-1	-0.845	-0.914	33.438	0.034	0.034	0.000	0.000	0.000	0.000
88	B	112	HIS	0	0.020	0.016	28.470	0.007	0.007	0.000	0.000	0.000	0.000
89	B	113	GLN	0	0.010	0.008	30.002	0.009	0.009	0.000	0.000	0.000	0.000
90	B	114	THR	0	-0.036	-0.040	30.358	0.009	0.009	0.000	0.000	0.000	0.000
91	B	115	ALA	0	0.006	0.011	27.216	0.012	0.012	0.000	0.000	0.000	0.000
92	B	116	MET	0	0.002	-0.011	23.721	0.011	0.011	0.000	0.000	0.000	0.000
93	B	117	VAL	0	-0.031	-0.004	25.613	0.009	0.009	0.000	0.000	0.000	0.000
94	B	118	MET	0	0.013	0.009	24.985	0.010	0.010	0.000	0.000	0.000	0.000
95	B	119	ILE	0	-0.019	-0.010	20.864	0.024	0.024	0.000	0.000	0.000	0.000
96	B	120	ARG	1	0.913	0.957	20.760	-0.083	-0.083	0.000	0.000	0.000	0.000
97	B	121	ASP	-1	-0.902	-0.944	21.602	0.168	0.168	0.000	0.000	0.000	0.000
98	B	122	ILE	0	-0.023	-0.018	18.246	0.033	0.033	0.000	0.000	0.000	0.000
99	B	123	LEU	0	-0.013	-0.009	15.453	0.064	0.064	0.000	0.000	0.000	0.000
100	B	124	MET	0	0.049	0.025	17.721	-0.023	-0.023	0.000	0.000	0.000	0.000
101	B	125	TYR	0	-0.019	-0.011	12.208	-0.013	-0.013	0.000	0.000	0.000	0.000
102	B	126	MET	0	0.006	0.012	14.753	-0.032	-0.032	0.000	0.000	0.000	0.000
103	B	127	ASP	-1	-0.757	-0.892	16.076	0.045	0.045	0.000	0.000	0.000	0.000
104	B	128	ARG	1	0.876	0.942	19.238	-0.187	-0.187	0.000	0.000	0.000	0.000
105	B	129	VAL	0	-0.031	-0.010	14.371	-0.015	-0.015	0.000	0.000	0.000	0.000
106	B	130	TYR	0	0.023	0.005	13.791	-0.014	-0.014	0.000	0.000	0.000	0.000
107	B	131	VAL	0	0.019	0.009	16.351	-0.028	-0.028	0.000	0.000	0.000	0.000
108	B	132	GLN	0	-0.033	-0.001	19.686	-0.025	-0.025	0.000	0.000	0.000	0.000
109	B	133	GLN	0	-0.044	-0.031	16.786	-0.030	-0.030	0.000	0.000	0.000	0.000
110	B	134	ASN	0	-0.074	-0.032	16.006	-0.052	-0.052	0.000	0.000	0.000	0.000
111	B	135	ASN	0	-0.050	-0.010	19.692	-0.008	-0.008	0.000	0.000	0.000	0.000
112	B	136	VAL	0	-0.002	0.012	19.376	-0.014	-0.014	0.000	0.000	0.000	0.000
113	B	137	GLU	-1	-0.835	-0.918	22.756	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	138	ASN	0	0.018	0.025	22.520	0.007	0.007	0.000	0.000	0.000	0.000
115	B	139	VAL	0	0.029	0.006	19.950	-0.010	-0.010	0.000	0.000	0.000	0.000
116	B	140	TYR	0	-0.028	-0.012	22.681	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	141	ASN	0	0.048	0.011	26.390	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	142	LEU	0	-0.017	-0.002	21.632	-0.010	-0.010	0.000	0.000	0.000	0.000
119	B	143	GLY	0	0.022	-0.005	25.734	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	144	LEU	0	-0.047	-0.019	26.980	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	145	ILE	0	0.012	0.011	28.106	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	146	ILE	0	-0.010	0.010	24.673	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	147	PHE	0	0.037	0.012	29.310	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	148	ARG	1	0.841	0.925	32.050	0.028	0.028	0.000	0.000	0.000	0.000
125	B	149	ASP	-1	-0.866	-0.938	31.882	-0.047	-0.047	0.000	0.000	0.000	0.000
126	B	150	GLN	0	-0.046	-0.030	30.168	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	151	VAL	0	0.008	0.010	33.383	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	152	VAL	0	0.010	-0.005	35.921	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	153	ARG	1	0.871	0.929	37.390	0.028	0.028	0.000	0.000	0.000	0.000
130	B	154	TYR	0	0.008	0.016	36.964	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	155	GLY	0	0.015	-0.005	38.929	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	156	CYS	0	0.030	0.038	42.411	0.004	0.004	0.000	0.000	0.000	0.000
133	B	157	ILE	0	-0.003	0.001	38.921	0.003	0.003	0.000	0.000	0.000	0.000
134	B	158	ARG	1	0.891	0.957	41.318	0.030	0.030	0.000	0.000	0.000	0.000
135	B	159	ASP	-1	-0.852	-0.927	43.106	-0.026	-0.026	0.000	0.000	0.000	0.000
136	B	160	HIS	0	0.009	0.009	46.181	0.002	0.002	0.000	0.000	0.000	0.000
137	B	161	LEU	0	0.006	0.032	42.760	0.003	0.003	0.000	0.000	0.000	0.000
138	B	162	ARG	1	0.865	0.933	46.470	0.024	0.024	0.000	0.000	0.000	0.000
139	B	163	GLN	0	-0.006	-0.024	48.569	0.000	0.000	0.000	0.000	0.000	0.000
140	B	164	THR	0	-0.035	-0.044	49.054	0.002	0.002	0.000	0.000	0.000	0.000
141	B	165	LEU	0	-0.011	-0.016	46.599	0.002	0.002	0.000	0.000	0.000	0.000
142	B	166	LEU	0	0.018	0.016	51.121	0.001	0.001	0.000	0.000	0.000	0.000
143	B	167	ASP	-1	-0.828	-0.893	53.983	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	168	MET	0	-0.060	-0.021	51.325	0.001	0.001	0.000	0.000	0.000	0.000
145	B	169	ILE	0	0.060	0.032	53.011	0.001	0.001	0.000	0.000	0.000	0.000
146	B	170	ALA	0	-0.030	-0.018	56.983	0.000	0.000	0.000	0.000	0.000	0.000
147	B	171	ARG	1	0.808	0.881	54.705	0.004	0.004	0.000	0.000	0.000	0.000
148	B	172	GLU	-1	-0.881	-0.946	58.428	0.005	0.005	0.000	0.000	0.000	0.000
149	B	173	ARG	1	0.797	0.892	58.521	0.003	0.003	0.000	0.000	0.000	0.000
150	B	174	LYS	1	0.841	0.933	61.638	0.006	0.006	0.000	0.000	0.000	0.000
151	B	175	GLY	0	-0.019	-0.007	64.761	0.000	0.000	0.000	0.000	0.000	0.000
152	B	176	GLU	-1	-0.927	-0.963	61.464	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	177	VAL	0	-0.002	0.000	59.903	0.001	0.001	0.000	0.000	0.000	0.000
154	B	178	VAL	0	-0.026	-0.009	55.880	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	179	ASP	-1	-0.886	-0.950	51.354	0.011	0.011	0.000	0.000	0.000	0.000
156	B	180	ARG	1	0.911	0.918	52.442	-0.008	-0.008	0.000	0.000	0.000	0.000
157	B	181	GLY	0	0.044	0.038	50.177	0.000	0.000	0.000	0.000	0.000	0.000
158	B	182	ALA	0	-0.039	-0.016	47.693	0.001	0.001	0.000	0.000	0.000	0.000
159	B	183	ILE	0	0.018	0.011	47.274	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	184	ARG	1	0.923	0.971	45.124	-0.014	-0.014	0.000	0.000	0.000	0.000
161	B	185	ASN	0	-0.056	-0.032	43.974	0.002	0.002	0.000	0.000	0.000	0.000
162	B	186	ALA	0	0.027	0.022	42.968	0.000	0.000	0.000	0.000	0.000	0.000
163	B	187	CYS	0	-0.012	0.010	43.117	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	188	GLN	0	0.013	0.011	41.019	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	189	MET	0	-0.015	0.009	38.091	0.000	0.000	0.000	0.000	0.000	0.000
166	B	190	LEU	0	0.010	-0.013	38.775	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	191	MET	0	-0.047	-0.015	40.136	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	192	ILE	0	0.002	0.007	35.122	0.000	0.000	0.000	0.000	0.000	0.000
169	B	193	LEU	0	-0.059	-0.031	34.021	0.000	0.000	0.000	0.000	0.000	0.000
170	B	194	GLY	0	0.007	-0.014	35.553	-0.006	-0.006	0.000	0.000	0.000	0.000
171	B	195	LEU	0	-0.093	-0.041	31.110	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	196	GLU	-1	-0.933	-0.964	33.031	0.020	0.020	0.000	0.000	0.000	0.000
173	B	197	GLY	0	0.018	0.004	36.700	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	198	ARG	1	0.811	0.886	39.405	0.002	0.002	0.000	0.000	0.000	0.000
175	B	199	SER	0	0.002	0.003	38.118	0.000	0.000	0.000	0.000	0.000	0.000
176	B	200	VAL	0	0.040	0.026	37.546	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	201	TYR	0	0.021	-0.012	40.861	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	202	GLU	-1	-0.952	-0.982	43.884	-0.013	-0.013	0.000	0.000	0.000	0.000
179	B	203	GLU	-1	-0.902	-0.953	42.217	-0.027	-0.027	0.000	0.000	0.000	0.000
180	B	204	ASP	-1	-0.839	-0.916	41.740	-0.024	-0.024	0.000	0.000	0.000	0.000
181	B	205	PHE	0	-0.025	-0.020	45.042	0.000	0.000	0.000	0.000	0.000	0.000
182	B	206	GLU	-1	-0.771	-0.879	47.823	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	207	ALA	0	0.051	0.037	49.274	0.000	0.000	0.000	0.000	0.000	0.000
184	B	208	PRO	0	-0.004	-0.002	49.191	0.000	0.000	0.000	0.000	0.000	0.000
185	B	209	PHE	0	0.032	0.004	51.850	0.001	0.001	0.000	0.000	0.000	0.000
186	B	210	LEU	0	-0.011	-0.009	52.807	0.001	0.001	0.000	0.000	0.000	0.000
187	B	211	GLU	-1	-0.959	-0.968	54.641	-0.017	-0.017	0.000	0.000	0.000	0.000
188	B	212	MET	0	-0.042	-0.024	55.754	0.001	0.001	0.000	0.000	0.000	0.000
189	B	213	SER	0	-0.028	-0.031	57.076	0.001	0.001	0.000	0.000	0.000	0.000
190	B	214	ALA	0	-0.040	-0.016	59.614	0.001	0.001	0.000	0.000	0.000	0.000
191	B	215	GLU	-1	-0.927	-0.944	61.222	-0.012	-0.012	0.000	0.000	0.000	0.000
192	B	216	PHE	0	0.015	0.004	62.336	0.000	0.000	0.000	0.000	0.000	0.000
193	B	217	PHE	0	0.016	-0.020	60.622	0.001	0.001	0.000	0.000	0.000	0.000
194	B	218	GLN	0	0.004	0.017	65.587	0.000	0.000	0.000	0.000	0.000	0.000
195	B	219	MET	0	-0.013	-0.007	67.072	0.000	0.000	0.000	0.000	0.000	0.000
196	B	220	GLU	-1	-0.892	-0.943	67.737	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	221	SER	0	-0.072	-0.047	69.650	0.000	0.000	0.000	0.000	0.000	0.000
198	B	222	GLN	0	0.020	-0.007	71.543	0.000	0.000	0.000	0.000	0.000	0.000
199	B	223	LYS	1	0.858	0.945	73.076	0.002	0.002	0.000	0.000	0.000	0.000
200	B	224	PHE	0	0.026	-0.016	70.654	0.000	0.000	0.000	0.000	0.000	0.000
201	B	225	LEU	0	-0.009	-0.004	75.050	0.000	0.000	0.000	0.000	0.000	0.000
202	B	226	ALA	0	-0.019	0.007	77.621	0.000	0.000	0.000	0.000	0.000	0.000
203	B	227	GLU	-1	-0.872	-0.916	77.535	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	228	ASN	0	-0.095	-0.047	76.985	0.001	0.001	0.000	0.000	0.000	0.000
205	B	229	SER	0	0.069	0.030	80.147	0.000	0.000	0.000	0.000	0.000	0.000
206	B	230	ALA	0	0.117	0.052	79.530	0.000	0.000	0.000	0.000	0.000	0.000
207	B	231	SER	0	-0.025	-0.015	78.416	0.000	0.000	0.000	0.000	0.000	0.000
208	B	232	VAL	0	-0.024	-0.014	77.549	0.000	0.000	0.000	0.000	0.000	0.000
209	B	233	TYR	0	-0.011	-0.007	72.111	0.000	0.000	0.000	0.000	0.000	0.000
210	B	234	ILE	0	0.021	-0.006	74.044	0.000	0.000	0.000	0.000	0.000	0.000
211	B	235	LYS	1	0.874	0.941	73.098	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	236	LYS	1	0.891	0.951	72.241	0.001	0.001	0.000	0.000	0.000	0.000
213	B	237	VAL	0	0.008	0.011	68.779	0.000	0.000	0.000	0.000	0.000	0.000
214	B	238	GLU	-1	-0.893	-0.957	68.190	0.004	0.004	0.000	0.000	0.000	0.000
215	B	239	ALA	0	-0.050	-0.024	67.596	0.001	0.001	0.000	0.000	0.000	0.000
216	B	240	ARG	1	0.842	0.937	63.404	0.000	0.000	0.000	0.000	0.000	0.000
217	B	241	ILE	0	-0.005	-0.011	63.369	0.000	0.000	0.000	0.000	0.000	0.000
218	B	242	ASN	0	-0.005	-0.008	62.689	0.001	0.001	0.000	0.000	0.000	0.000
219	B	243	GLU	-1	-0.835	-0.908	62.103	0.003	0.003	0.000	0.000	0.000	0.000
220	B	244	GLU	-1	-0.762	-0.891	59.508	0.000	0.000	0.000	0.000	0.000	0.000
221	B	245	ILE	0	-0.005	0.005	58.165	0.000	0.000	0.000	0.000	0.000	0.000
222	B	246	GLU	-1	-0.806	-0.912	57.486	0.010	0.010	0.000	0.000	0.000	0.000
223	B	247	ARG	1	0.807	0.904	55.651	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	248	VAL	0	-0.005	0.000	52.454	0.000	0.000	0.000	0.000	0.000	0.000
225	B	249	MET	0	-0.054	-0.022	52.660	0.001	0.001	0.000	0.000	0.000	0.000
226	B	250	HIS	0	-0.040	-0.006	52.638	0.002	0.002	0.000	0.000	0.000	0.000
227	B	251	CYS	0	-0.144	-0.071	50.881	0.000	0.000	0.000	0.000	0.000	0.000
228	B	252	LEU	0	0.009	0.003	49.491	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	253	ASP	-1	-0.825	-0.900	45.708	0.012	0.012	0.000	0.000	0.000	0.000
230	B	254	LYS	1	0.984	0.978	46.824	-0.019	-0.019	0.000	0.000	0.000	0.000
231	B	255	SER	0	-0.052	-0.031	47.439	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	256	THR	0	0.010	0.012	50.063	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	257	GLU	-1	-0.947	-0.960	52.248	0.007	0.007	0.000	0.000	0.000	0.000
234	B	258	GLU	-1	-0.874	-0.951	52.801	0.003	0.003	0.000	0.000	0.000	0.000
235	B	259	PRO	0	-0.038	-0.018	52.442	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	260	ILE	0	0.059	0.019	55.727	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	261	VAL	0	0.048	0.034	57.656	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	262	LYS	1	0.855	0.942	58.960	0.002	0.002	0.000	0.000	0.000	0.000
239	B	263	VAL	0	-0.024	-0.019	57.969	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	264	VAL	0	0.029	0.020	61.104	0.000	0.000	0.000	0.000	0.000	0.000
241	B	265	GLU	-1	-0.838	-0.937	63.701	0.000	0.000	0.000	0.000	0.000	0.000
242	B	266	ARG	1	0.849	0.926	59.568	0.008	0.008	0.000	0.000	0.000	0.000
243	B	267	GLU	-1	-0.776	-0.888	63.945	-0.009	-0.009	0.000	0.000	0.000	0.000
244	B	268	LEU	0	0.004	0.015	66.627	0.000	0.000	0.000	0.000	0.000	0.000
245	B	269	ILE	0	-0.013	0.011	67.939	0.000	0.000	0.000	0.000	0.000	0.000
246	B	270	SER	0	-0.013	-0.031	67.569	0.000	0.000	0.000	0.000	0.000	0.000
247	B	271	LYS	1	0.842	0.909	65.076	0.009	0.009	0.000	0.000	0.000	0.000
248	B	272	HIS	0	0.020	0.026	70.560	0.000	0.000	0.000	0.000	0.000	0.000
249	B	273	MET	0	-0.035	-0.003	71.180	0.001	0.001	0.000	0.000	0.000	0.000
250	B	274	LYS	1	0.889	0.908	75.041	0.005	0.005	0.000	0.000	0.000	0.000
251	B	275	THR	0	0.036	0.026	77.051	0.000	0.000	0.000	0.000	0.000	0.000
252	B	276	ILE	0	-0.008	0.010	74.078	0.000	0.000	0.000	0.000	0.000	0.000
253	B	277	VAL	0	-0.070	-0.050	78.563	0.000	0.000	0.000	0.000	0.000	0.000
254	B	278	GLU	-1	-0.918	-0.978	80.927	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	279	MET	0	-0.076	-0.009	80.894	0.000	0.000	0.000	0.000	0.000	0.000
256	B	280	GLU	-1	-0.760	-0.862	83.719	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	281	ASN	0	-0.165	-0.113	86.812	0.000	0.000	0.000	0.000	0.000	0.000
258	B	282	SER	0	-0.029	-0.004	84.063	0.000	0.000	0.000	0.000	0.000	0.000
259	B	283	GLY	0	0.078	0.045	82.754	0.000	0.000	0.000	0.000	0.000	0.000
260	B	284	LEU	0	0.022	0.001	81.547	0.000	0.000	0.000	0.000	0.000	0.000
261	B	285	VAL	0	0.066	0.030	84.252	0.000	0.000	0.000	0.000	0.000	0.000
262	B	286	HIS	0	0.004	0.016	87.512	0.000	0.000	0.000	0.000	0.000	0.000
263	B	287	MET	0	-0.029	-0.009	81.426	0.000	0.000	0.000	0.000	0.000	0.000
264	B	288	LEU	0	0.026	0.016	86.450	0.000	0.000	0.000	0.000	0.000	0.000
265	B	289	LYS	1	0.921	0.963	88.789	0.001	0.001	0.000	0.000	0.000	0.000
266	B	290	ASN	0	-0.074	-0.053	90.487	0.000	0.000	0.000	0.000	0.000	0.000
267	B	291	GLY	0	-0.011	-0.002	90.101	0.000	0.000	0.000	0.000	0.000	0.000
268	B	292	LYS	1	0.925	0.976	86.094	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	293	THR	0	0.086	0.029	85.317	0.000	0.000	0.000	0.000	0.000	0.000
270	B	294	GLU	-1	-0.785	-0.882	78.853	0.005	0.005	0.000	0.000	0.000	0.000
271	B	295	ASP	-1	-0.892	-0.958	80.499	0.002	0.002	0.000	0.000	0.000	0.000
272	B	296	LEU	0	0.006	-0.002	80.331	0.000	0.000	0.000	0.000	0.000	0.000
273	B	297	GLY	0	0.038	0.012	79.659	0.000	0.000	0.000	0.000	0.000	0.000
274	B	298	CYS	0	-0.133	-0.072	76.441	0.000	0.000	0.000	0.000	0.000	0.000
275	B	299	MET	0	0.002	0.017	75.379	0.000	0.000	0.000	0.000	0.000	0.000
276	B	300	TYR	0	-0.028	-0.056	74.573	0.000	0.000	0.000	0.000	0.000	0.000
277	B	301	LYS	1	0.910	0.951	72.759	-0.005	-0.005	0.000	0.000	0.000	0.000
278	B	302	LEU	0	0.015	0.036	69.867	0.000	0.000	0.000	0.000	0.000	0.000
279	B	303	PHE	0	-0.041	-0.050	70.758	0.000	0.000	0.000	0.000	0.000	0.000
280	B	304	SER	0	-0.087	-0.032	71.111	0.000	0.000	0.000	0.000	0.000	0.000
281	B	305	ARG	1	0.866	0.971	64.524	-0.003	-0.003	0.000	0.000	0.000	0.000
282	B	306	VAL	0	0.018	0.008	66.941	0.000	0.000	0.000	0.000	0.000	0.000
283	B	307	PRO	0	0.056	0.027	66.184	0.000	0.000	0.000	0.000	0.000	0.000
284	B	308	ASN	0	-0.058	-0.051	68.921	0.000	0.000	0.000	0.000	0.000	0.000
285	B	309	GLY	0	0.069	0.037	71.777	0.000	0.000	0.000	0.000	0.000	0.000
286	B	310	LEU	0	0.052	0.002	73.160	0.000	0.000	0.000	0.000	0.000	0.000
287	B	311	LYS	1	0.860	0.928	75.232	0.005	0.005	0.000	0.000	0.000	0.000
288	B	312	THR	0	-0.005	-0.001	75.589	0.000	0.000	0.000	0.000	0.000	0.000
289	B	313	MET	0	-0.016	0.035	76.301	0.000	0.000	0.000	0.000	0.000	0.000
290	B	314	CYS	0	-0.027	-0.003	79.541	0.000	0.000	0.000	0.000	0.000	0.000
291	B	315	GLU	-1	-0.765	-0.857	79.724	-0.004	-0.004	0.000	0.000	0.000	0.000
292	B	316	CYS	0	0.012	0.022	82.390	0.000	0.000	0.000	0.000	0.000	0.000
293	B	317	MET	0	-0.030	-0.004	83.917	0.000	0.000	0.000	0.000	0.000	0.000
294	B	318	SER	0	-0.053	-0.037	85.545	0.000	0.000	0.000	0.000	0.000	0.000
295	B	319	SER	0	-0.043	-0.032	86.210	0.000	0.000	0.000	0.000	0.000	0.000
296	B	320	TYR	0	0.004	-0.002	88.665	0.000	0.000	0.000	0.000	0.000	0.000
297	B	321	LEU	0	-0.025	-0.021	89.423	0.000	0.000	0.000	0.000	0.000	0.000
298	B	322	ARG	1	0.951	0.977	88.723	0.002	0.002	0.000	0.000	0.000	0.000
299	B	323	GLU	-1	-0.806	-0.870	93.066	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	324	GLN	0	-0.062	-0.054	94.193	0.000	0.000	0.000	0.000	0.000	0.000
301	B	325	GLY	0	0.002	-0.008	95.560	0.000	0.000	0.000	0.000	0.000	0.000
302	B	326	LYS	1	0.793	0.886	97.186	0.002	0.002	0.000	0.000	0.000	0.000
303	B	327	ALA	0	-0.044	-0.012	99.023	0.000	0.000	0.000	0.000	0.000	0.000
304	B	328	LEU	0	-0.050	-0.009	98.822	0.000	0.000	0.000	0.000	0.000	0.000
305	B	343	GLN	0	0.011	-0.010	104.890	0.000	0.000	0.000	0.000	0.000	0.000
306	B	344	GLY	0	0.045	0.028	103.123	0.000	0.000	0.000	0.000	0.000	0.000
307	B	345	LEU	0	-0.004	-0.007	99.116	0.000	0.000	0.000	0.000	0.000	0.000
308	B	346	ASP	-1	-0.878	-0.937	98.283	0.002	0.002	0.000	0.000	0.000	0.000
309	B	347	ASP	-1	-0.897	-0.956	98.057	0.002	0.002	0.000	0.000	0.000	0.000
310	B	348	LEU	0	-0.054	-0.019	94.787	0.000	0.000	0.000	0.000	0.000	0.000
311	B	349	LYS	1	0.857	0.919	91.309	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	350	SER	0	0.025	0.011	92.901	0.000	0.000	0.000	0.000	0.000	0.000
313	B	351	ARG	1	0.845	0.923	92.428	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	352	PHE	0	0.019	-0.021	87.970	0.000	0.000	0.000	0.000	0.000	0.000
315	B	353	ASP	-1	-0.834	-0.899	88.370	0.003	0.003	0.000	0.000	0.000	0.000
316	B	354	ARG	1	0.939	0.982	87.930	-0.003	-0.003	0.000	0.000	0.000	0.000
317	B	355	PHE	0	-0.002	0.004	85.995	0.000	0.000	0.000	0.000	0.000	0.000
318	B	356	LEU	0	-0.015	-0.002	82.822	0.000	0.000	0.000	0.000	0.000	0.000
319	B	357	LEU	0	-0.042	-0.030	82.775	0.000	0.000	0.000	0.000	0.000	0.000
320	B	358	GLU	-1	-0.926	-0.954	82.561	0.005	0.005	0.000	0.000	0.000	0.000
321	B	359	SER	0	-0.060	-0.039	81.286	0.000	0.000	0.000	0.000	0.000	0.000
322	B	360	PHE	0	0.000	-0.013	79.617	0.000	0.000	0.000	0.000	0.000	0.000
323	B	361	ASN	0	-0.003	0.005	74.984	0.000	0.000	0.000	0.000	0.000	0.000
324	B	362	ASN	0	0.040	0.026	78.605	0.000	0.000	0.000	0.000	0.000	0.000
325	B	363	ASP	-1	-0.790	-0.862	76.039	0.002	0.002	0.000	0.000	0.000	0.000
326	B	364	ARG	1	0.957	0.963	74.115	-0.003	-0.003	0.000	0.000	0.000	0.000
327	B	365	LEU	0	0.017	0.017	76.181	0.000	0.000	0.000	0.000	0.000	0.000
328	B	366	PHE	0	0.068	0.026	77.526	0.000	0.000	0.000	0.000	0.000	0.000
329	B	367	LYS	1	0.872	0.936	81.840	-0.004	-0.004	0.000	0.000	0.000	0.000
330	B	368	GLN	0	0.001	-0.017	79.866	0.000	0.000	0.000	0.000	0.000	0.000
331	B	369	THR	0	-0.026	-0.014	82.232	0.000	0.000	0.000	0.000	0.000	0.000
332	B	370	ILE	0	0.015	-0.001	84.941	0.000	0.000	0.000	0.000	0.000	0.000
333	B	371	ALA	0	-0.025	-0.011	87.445	0.000	0.000	0.000	0.000	0.000	0.000
334	B	372	GLY	0	0.068	0.036	87.712	0.000	0.000	0.000	0.000	0.000	0.000
335	B	373	ASP	-1	-0.859	-0.938	88.499	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	374	PHE	0	-0.007	-0.017	90.930	0.000	0.000	0.000	0.000	0.000	0.000
337	B	375	GLU	-1	-0.954	-0.985	90.386	0.000	0.000	0.000	0.000	0.000	0.000
338	B	376	TYR	0	-0.097	-0.042	92.281	0.000	0.000	0.000	0.000	0.000	0.000
339	B	377	PHE	0	-0.031	-0.008	94.233	0.000	0.000	0.000	0.000	0.000	0.000
340	B	378	LEU	0	-0.033	0.010	96.349	0.000	0.000	0.000	0.000	0.000	0.000
341	B	379	ASN	0	-0.032	-0.001	97.064	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:25:MET)