FMO DATABASE

FMODB ID: NNZ3Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5041247.435774
FMO2-HF: Nuclear repulsion	4897195.704496
FMO2-HF: Total energy	-144051.731278
FMO2-MP2: Total energy	-144459.957022

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.
1.185	6.462	4.601	-2.955	-6.923	-0.006

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 : 0.020 / q_NPA : 0.011

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	-0.778	-0.900	3.922	-4.249	-2.615	-0.001	-0.864	-0.769	0.004
4	B	28	LYS	1	0.842	0.909	6.354	2.820	2.820	0.000	0.000	0.000	0.000
5	B	29	TYR	0	0.040	0.025	2.333	-1.865	0.223	4.497	-1.680	-4.905	-0.009
6	B	30	VAL	0	-0.022	-0.009	2.974	0.682	1.475	0.095	-0.273	-0.615	-0.001
7	B	31	ASN	0	-0.001	-0.027	5.096	1.226	1.339	-0.001	-0.005	-0.106	0.000
8	B	32	SER	0	-0.019	0.011	6.976	0.418	0.418	0.000	0.000	0.000	0.000
9	B	33	ILE	0	-0.030	-0.010	4.821	0.385	0.385	0.000	0.000	0.000	0.000
10	B	34	TRP	0	0.001	-0.002	8.801	0.257	0.257	0.000	0.000	0.000	0.000
11	B	35	ASP	-1	-0.884	-0.936	10.867	-0.833	-0.833	0.000	0.000	0.000	0.000
12	B	36	LEU	0	-0.049	-0.016	12.325	0.148	0.148	0.000	0.000	0.000	0.000
13	B	37	LEU	0	-0.030	-0.023	11.178	0.106	0.106	0.000	0.000	0.000	0.000
14	B	38	LYS	1	0.899	0.963	14.743	0.514	0.514	0.000	0.000	0.000	0.000
15	B	39	ASN	0	-0.011	-0.011	16.798	0.049	0.049	0.000	0.000	0.000	0.000
16	B	40	ALA	0	0.009	0.008	17.677	0.044	0.044	0.000	0.000	0.000	0.000
17	B	41	ILE	0	0.002	-0.009	17.079	0.033	0.033	0.000	0.000	0.000	0.000
18	B	42	GLN	0	0.026	0.004	20.476	0.009	0.009	0.000	0.000	0.000	0.000
19	B	43	GLU	-1	-0.885	-0.929	22.268	-0.157	-0.157	0.000	0.000	0.000	0.000
20	B	44	ILE	0	-0.043	-0.024	21.508	0.022	0.022	0.000	0.000	0.000	0.000
21	B	45	GLN	0	-0.052	-0.029	24.032	0.003	0.003	0.000	0.000	0.000	0.000
22	B	46	ARG	1	0.820	0.915	23.791	0.238	0.238	0.000	0.000	0.000	0.000
23	B	47	LYS	1	0.790	0.892	28.375	0.084	0.084	0.000	0.000	0.000	0.000
24	B	48	ASN	0	0.022	0.005	26.421	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	49	ASN	0	-0.008	-0.017	25.476	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	50	SER	0	-0.016	-0.006	25.327	0.006	0.006	0.000	0.000	0.000	0.000
27	B	51	GLY	0	0.005	0.010	25.144	0.015	0.015	0.000	0.000	0.000	0.000
28	B	52	LEU	0	-0.010	0.012	20.375	0.001	0.001	0.000	0.000	0.000	0.000
29	B	53	SER	0	0.023	0.019	19.326	0.028	0.028	0.000	0.000	0.000	0.000
30	B	54	PHE	0	0.045	-0.001	19.060	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	55	GLU	-1	-0.817	-0.905	15.632	0.538	0.538	0.000	0.000	0.000	0.000
32	B	56	GLU	-1	-0.903	-0.935	13.938	0.273	0.273	0.000	0.000	0.000	0.000
33	B	57	LEU	0	0.041	0.022	13.913	0.025	0.025	0.000	0.000	0.000	0.000
34	B	58	TYR	0	0.013	0.018	14.098	-0.025	-0.025	0.000	0.000	0.000	0.000
35	B	59	ARG	1	0.846	0.904	11.022	-0.604	-0.604	0.000	0.000	0.000	0.000
36	B	60	ASN	0	-0.018	-0.012	9.577	0.084	0.084	0.000	0.000	0.000	0.000
37	B	61	ALA	0	0.068	0.026	9.187	-0.044	-0.044	0.000	0.000	0.000	0.000
38	B	62	TYR	0	-0.032	-0.017	10.812	0.034	0.034	0.000	0.000	0.000	0.000
39	B	63	THR	0	-0.031	-0.024	5.087	0.286	0.286	0.000	0.000	0.000	0.000
40	B	64	MET	0	0.000	0.018	6.288	0.391	0.391	0.000	0.000	0.000	0.000
41	B	65	VAL	0	0.009	0.004	7.316	-0.061	-0.061	0.000	0.000	0.000	0.000
42	B	66	LEU	0	-0.051	-0.022	8.490	-0.062	-0.062	0.000	0.000	0.000	0.000
43	B	67	HIS	0	-0.087	-0.050	3.692	1.158	1.559	0.007	-0.063	-0.346	0.000
44	B	68	LYS	1	0.876	0.941	5.515	-1.158	-1.158	0.000	0.000	0.000	0.000
45	B	69	HIS	0	0.056	0.028	3.272	-0.041	0.207	0.004	-0.070	-0.182	0.000
46	B	70	GLY	0	-0.003	-0.010	8.069	-0.011	-0.011	0.000	0.000	0.000	0.000
47	B	71	GLU	-1	-0.896	-0.932	11.611	-0.479	-0.479	0.000	0.000	0.000	0.000
48	B	72	LYS	1	0.913	0.972	8.778	1.473	1.473	0.000	0.000	0.000	0.000
49	B	73	LEU	0	-0.010	-0.006	11.132	0.044	0.044	0.000	0.000	0.000	0.000
50	B	74	TYR	0	0.005	-0.033	12.786	0.036	0.036	0.000	0.000	0.000	0.000
51	B	75	THR	0	-0.046	-0.031	15.630	0.071	0.071	0.000	0.000	0.000	0.000
52	B	76	GLY	0	0.077	0.039	15.278	0.024	0.024	0.000	0.000	0.000	0.000
53	B	77	LEU	0	-0.041	-0.030	16.292	0.044	0.044	0.000	0.000	0.000	0.000
54	B	78	ARG	1	0.943	0.959	18.376	0.341	0.341	0.000	0.000	0.000	0.000
55	B	79	GLU	-1	-0.943	-0.946	18.413	-0.522	-0.522	0.000	0.000	0.000	0.000
56	B	80	VAL	0	0.018	0.005	18.420	0.026	0.026	0.000	0.000	0.000	0.000
57	B	81	VAL	0	-0.002	0.000	21.448	0.030	0.030	0.000	0.000	0.000	0.000
58	B	82	THR	0	-0.024	-0.031	24.158	0.026	0.026	0.000	0.000	0.000	0.000
59	B	83	GLU	-1	-0.857	-0.922	22.748	-0.343	-0.343	0.000	0.000	0.000	0.000
60	B	84	HIS	0	0.033	0.018	25.772	0.009	0.009	0.000	0.000	0.000	0.000
61	B	85	LEU	0	-0.013	-0.013	27.479	0.016	0.016	0.000	0.000	0.000	0.000
62	B	86	ILE	0	-0.029	0.002	29.127	0.013	0.013	0.000	0.000	0.000	0.000
63	B	87	ASN	0	-0.028	-0.029	28.832	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	88	LYS	1	0.824	0.894	30.879	0.132	0.132	0.000	0.000	0.000	0.000
65	B	89	VAL	0	0.003	0.000	31.292	0.011	0.011	0.000	0.000	0.000	0.000
66	B	90	ARG	1	0.859	0.932	33.543	0.159	0.159	0.000	0.000	0.000	0.000
67	B	91	GLU	-1	-0.894	-0.948	35.249	-0.128	-0.128	0.000	0.000	0.000	0.000
68	B	92	ASP	-1	-0.820	-0.863	35.856	-0.107	-0.107	0.000	0.000	0.000	0.000
69	B	93	VAL	0	-0.015	-0.023	37.852	0.008	0.008	0.000	0.000	0.000	0.000
70	B	94	LEU	0	-0.045	-0.018	39.157	0.006	0.006	0.000	0.000	0.000	0.000
71	B	95	ASN	0	-0.064	-0.056	40.371	0.006	0.006	0.000	0.000	0.000	0.000
72	B	96	SER	0	-0.034	-0.012	42.901	0.003	0.003	0.000	0.000	0.000	0.000
73	B	97	LEU	0	0.000	0.008	44.445	0.003	0.003	0.000	0.000	0.000	0.000
74	B	98	ASN	0	-0.014	-0.018	46.521	0.006	0.006	0.000	0.000	0.000	0.000
75	B	99	ASN	0	-0.040	-0.017	46.902	0.002	0.002	0.000	0.000	0.000	0.000
76	B	100	ASN	0	0.015	0.010	47.100	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	101	PHE	0	0.069	0.057	43.293	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	102	LEU	0	0.053	0.016	44.114	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	103	GLN	0	-0.016	0.008	43.729	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	104	THR	0	0.026	-0.002	40.653	0.000	0.000	0.000	0.000	0.000	0.000
81	B	105	LEU	0	0.005	0.013	38.925	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	106	ASN	0	-0.013	-0.016	39.063	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	107	GLN	0	-0.047	-0.025	37.104	0.005	0.005	0.000	0.000	0.000	0.000
84	B	108	ALA	0	0.038	0.024	35.777	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	109	TRP	0	0.030	0.004	33.364	-0.007	-0.007	0.000	0.000	0.000	0.000
86	B	110	ASN	0	-0.021	-0.024	34.347	0.003	0.003	0.000	0.000	0.000	0.000
87	B	111	ASP	-1	-0.805	-0.875	32.780	-0.067	-0.067	0.000	0.000	0.000	0.000
88	B	112	HIS	0	0.010	0.009	28.271	-0.008	-0.008	0.000	0.000	0.000	0.000
89	B	113	GLN	0	0.026	0.018	29.531	0.002	0.002	0.000	0.000	0.000	0.000
90	B	114	THR	0	-0.037	-0.040	29.874	0.008	0.008	0.000	0.000	0.000	0.000
91	B	115	ALA	0	-0.001	0.006	26.689	0.007	0.007	0.000	0.000	0.000	0.000
92	B	116	MET	0	-0.004	-0.008	23.715	-0.007	-0.007	0.000	0.000	0.000	0.000
93	B	117	VAL	0	-0.018	0.003	25.177	0.008	0.008	0.000	0.000	0.000	0.000
94	B	118	MET	0	0.011	-0.002	24.362	0.012	0.012	0.000	0.000	0.000	0.000
95	B	119	ILE	0	-0.013	-0.006	20.305	0.006	0.006	0.000	0.000	0.000	0.000
96	B	120	ARG	1	0.869	0.905	20.243	-0.020	-0.020	0.000	0.000	0.000	0.000
97	B	121	ASP	-1	-0.869	-0.905	21.173	0.069	0.069	0.000	0.000	0.000	0.000
98	B	122	ILE	0	-0.004	-0.006	17.543	0.036	0.036	0.000	0.000	0.000	0.000
99	B	123	LEU	0	-0.011	-0.008	14.994	0.031	0.031	0.000	0.000	0.000	0.000
100	B	124	MET	0	0.047	0.023	17.271	0.010	0.010	0.000	0.000	0.000	0.000
101	B	125	TYR	0	-0.024	-0.014	12.336	0.031	0.031	0.000	0.000	0.000	0.000
102	B	126	MET	0	0.009	0.013	14.777	-0.009	-0.009	0.000	0.000	0.000	0.000
103	B	127	ASP	-1	-0.748	-0.885	15.993	-0.025	-0.025	0.000	0.000	0.000	0.000
104	B	128	ARG	1	0.872	0.942	19.271	-0.177	-0.177	0.000	0.000	0.000	0.000
105	B	129	VAL	0	-0.032	-0.012	14.650	0.010	0.010	0.000	0.000	0.000	0.000
106	B	130	TYR	0	0.010	-0.002	14.097	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	131	VAL	0	0.030	0.017	16.341	-0.021	-0.021	0.000	0.000	0.000	0.000
108	B	132	GLN	0	-0.032	-0.002	19.729	-0.023	-0.023	0.000	0.000	0.000	0.000
109	B	133	GLN	0	-0.041	-0.030	16.612	-0.014	-0.014	0.000	0.000	0.000	0.000
110	B	134	ASN	0	-0.087	-0.044	16.020	-0.037	-0.037	0.000	0.000	0.000	0.000
111	B	135	ASN	0	-0.038	-0.005	19.658	-0.021	-0.021	0.000	0.000	0.000	0.000
112	B	136	VAL	0	-0.007	0.012	19.518	-0.024	-0.024	0.000	0.000	0.000	0.000
113	B	137	GLU	-1	-0.802	-0.900	22.837	-0.046	-0.046	0.000	0.000	0.000	0.000
114	B	138	ASN	0	-0.007	0.017	22.655	-0.014	-0.014	0.000	0.000	0.000	0.000
115	B	139	VAL	0	0.028	-0.001	19.684	-0.017	-0.017	0.000	0.000	0.000	0.000
116	B	140	TYR	0	-0.033	-0.021	22.549	-0.015	-0.015	0.000	0.000	0.000	0.000
117	B	141	ASN	0	0.029	-0.002	26.195	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	142	LEU	0	-0.013	-0.007	21.780	-0.010	-0.010	0.000	0.000	0.000	0.000
119	B	143	GLY	0	0.033	-0.006	25.662	-0.011	-0.011	0.000	0.000	0.000	0.000
120	B	144	LEU	0	-0.054	-0.022	26.811	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	145	ILE	0	0.012	0.011	28.098	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	146	ILE	0	-0.010	0.009	24.606	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	147	PHE	0	0.034	0.012	29.262	0.000	0.000	0.000	0.000	0.000	0.000
124	B	148	ARG	1	0.810	0.885	31.890	0.098	0.098	0.000	0.000	0.000	0.000
125	B	149	ASP	-1	-0.816	-0.888	31.997	-0.113	-0.113	0.000	0.000	0.000	0.000
126	B	150	GLN	0	-0.032	-0.019	29.970	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	151	VAL	0	0.027	0.017	33.195	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	152	VAL	0	0.016	-0.007	35.759	0.004	0.004	0.000	0.000	0.000	0.000
129	B	153	ARG	1	0.770	0.852	37.336	0.081	0.081	0.000	0.000	0.000	0.000
130	B	154	TYR	0	0.003	0.010	36.875	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	155	GLY	0	0.014	-0.004	38.902	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	156	CYS	0	0.012	0.029	42.431	0.006	0.006	0.000	0.000	0.000	0.000
133	B	157	ILE	0	0.011	0.005	38.516	0.006	0.006	0.000	0.000	0.000	0.000
134	B	158	ARG	1	0.886	0.945	41.621	0.077	0.077	0.000	0.000	0.000	0.000
135	B	159	ASP	-1	-0.857	-0.923	43.053	-0.069	-0.069	0.000	0.000	0.000	0.000
136	B	160	HIS	0	-0.001	-0.003	45.917	0.006	0.006	0.000	0.000	0.000	0.000
137	B	161	LEU	0	0.000	0.010	42.577	0.004	0.004	0.000	0.000	0.000	0.000
138	B	162	ARG	1	0.851	0.917	46.302	0.066	0.066	0.000	0.000	0.000	0.000
139	B	163	GLN	0	0.011	-0.012	48.481	0.002	0.002	0.000	0.000	0.000	0.000
140	B	164	THR	0	-0.022	-0.015	48.864	0.003	0.003	0.000	0.000	0.000	0.000
141	B	165	LEU	0	-0.012	-0.015	46.465	0.003	0.003	0.000	0.000	0.000	0.000
142	B	166	LEU	0	0.016	0.018	50.928	0.003	0.003	0.000	0.000	0.000	0.000
143	B	167	ASP	-1	-0.829	-0.895	53.849	-0.038	-0.038	0.000	0.000	0.000	0.000
144	B	168	MET	0	-0.058	-0.016	51.254	0.002	0.002	0.000	0.000	0.000	0.000
145	B	169	ILE	0	0.066	0.036	52.833	0.002	0.002	0.000	0.000	0.000	0.000
146	B	170	ALA	0	-0.024	-0.017	56.786	0.002	0.002	0.000	0.000	0.000	0.000
147	B	171	ARG	1	0.799	0.871	54.872	0.040	0.040	0.000	0.000	0.000	0.000
148	B	172	GLU	-1	-0.806	-0.883	58.381	-0.021	-0.021	0.000	0.000	0.000	0.000
149	B	173	ARG	1	0.775	0.867	58.341	0.027	0.027	0.000	0.000	0.000	0.000
150	B	174	LYS	1	0.830	0.935	61.140	0.034	0.034	0.000	0.000	0.000	0.000
151	B	175	GLY	0	-0.020	-0.009	64.512	0.000	0.000	0.000	0.000	0.000	0.000
152	B	176	GLU	-1	-0.926	-0.965	61.595	-0.030	-0.030	0.000	0.000	0.000	0.000
153	B	177	VAL	0	0.001	0.001	59.428	0.001	0.001	0.000	0.000	0.000	0.000
154	B	178	VAL	0	-0.027	-0.012	55.652	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	179	ASP	-1	-0.872	-0.938	50.879	-0.027	-0.027	0.000	0.000	0.000	0.000
156	B	180	ARG	1	0.854	0.882	52.077	0.017	0.017	0.000	0.000	0.000	0.000
157	B	181	GLY	0	0.066	0.043	49.775	0.000	0.000	0.000	0.000	0.000	0.000
158	B	182	ALA	0	-0.028	-0.003	47.296	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	183	ILE	0	0.026	0.013	46.942	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	184	ARG	1	0.928	0.985	44.852	0.018	0.018	0.000	0.000	0.000	0.000
161	B	185	ASN	0	-0.095	-0.064	43.516	0.000	0.000	0.000	0.000	0.000	0.000
162	B	186	ALA	0	0.027	0.023	42.660	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	187	CYS	0	-0.012	0.006	42.910	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	188	GLN	0	0.010	0.008	40.549	0.000	0.000	0.000	0.000	0.000	0.000
165	B	189	MET	0	-0.018	0.011	37.821	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	190	LEU	0	0.010	-0.014	38.616	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	191	MET	0	-0.033	-0.014	40.084	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	192	ILE	0	-0.006	0.003	34.912	0.000	0.000	0.000	0.000	0.000	0.000
169	B	193	LEU	0	-0.059	-0.031	33.882	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	194	GLY	0	0.003	-0.010	35.579	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	195	LEU	0	-0.098	-0.040	30.701	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	196	GLU	-1	-0.935	-0.967	33.145	-0.016	-0.016	0.000	0.000	0.000	0.000
173	B	197	GLY	0	0.016	0.005	36.742	0.002	0.002	0.000	0.000	0.000	0.000
174	B	198	ARG	1	0.782	0.852	39.506	0.023	0.023	0.000	0.000	0.000	0.000
175	B	199	SER	0	-0.008	0.001	38.276	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	200	VAL	0	0.043	0.021	37.588	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	201	TYR	0	0.016	-0.012	40.930	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	202	GLU	-1	-0.943	-0.977	43.889	-0.040	-0.040	0.000	0.000	0.000	0.000
179	B	203	GLU	-1	-0.815	-0.889	41.703	-0.067	-0.067	0.000	0.000	0.000	0.000
180	B	204	ASP	-1	-0.806	-0.876	41.494	-0.072	-0.072	0.000	0.000	0.000	0.000
181	B	205	PHE	0	-0.027	-0.024	45.081	0.000	0.000	0.000	0.000	0.000	0.000
182	B	206	GLU	-1	-0.770	-0.854	47.805	-0.026	-0.026	0.000	0.000	0.000	0.000
183	B	207	ALA	0	0.044	0.034	49.357	0.001	0.001	0.000	0.000	0.000	0.000
184	B	208	PRO	0	0.004	-0.004	49.182	0.001	0.001	0.000	0.000	0.000	0.000
185	B	209	PHE	0	0.043	0.009	51.863	0.002	0.002	0.000	0.000	0.000	0.000
186	B	210	LEU	0	-0.018	-0.009	53.349	0.002	0.002	0.000	0.000	0.000	0.000
187	B	211	GLU	-1	-0.953	-0.966	54.611	-0.042	-0.042	0.000	0.000	0.000	0.000
188	B	212	MET	0	-0.045	-0.024	55.860	0.002	0.002	0.000	0.000	0.000	0.000
189	B	213	SER	0	0.014	-0.012	57.097	0.002	0.002	0.000	0.000	0.000	0.000
190	B	214	ALA	0	-0.054	-0.015	59.607	0.002	0.002	0.000	0.000	0.000	0.000
191	B	215	GLU	-1	-0.898	-0.941	61.276	-0.030	-0.030	0.000	0.000	0.000	0.000
192	B	216	PHE	0	0.005	0.004	62.323	0.001	0.001	0.000	0.000	0.000	0.000
193	B	217	PHE	0	0.025	-0.015	60.737	0.001	0.001	0.000	0.000	0.000	0.000
194	B	218	GLN	0	-0.002	0.009	65.625	0.002	0.002	0.000	0.000	0.000	0.000
195	B	219	MET	0	-0.002	0.003	67.329	0.001	0.001	0.000	0.000	0.000	0.000
196	B	220	GLU	-1	-0.849	-0.900	67.723	-0.019	-0.019	0.000	0.000	0.000	0.000
197	B	221	SER	0	-0.059	-0.043	69.650	0.001	0.001	0.000	0.000	0.000	0.000
198	B	222	GLN	0	0.007	-0.013	71.388	0.001	0.001	0.000	0.000	0.000	0.000
199	B	223	LYS	1	0.828	0.912	72.935	0.019	0.019	0.000	0.000	0.000	0.000
200	B	224	PHE	0	0.048	-0.003	70.539	0.001	0.001	0.000	0.000	0.000	0.000
201	B	225	LEU	0	-0.003	0.002	75.100	0.001	0.001	0.000	0.000	0.000	0.000
202	B	226	ALA	0	-0.025	0.003	77.621	0.001	0.001	0.000	0.000	0.000	0.000
203	B	227	GLU	-1	-0.824	-0.885	77.015	-0.017	-0.017	0.000	0.000	0.000	0.000
204	B	228	ASN	0	-0.061	-0.017	76.956	0.000	0.000	0.000	0.000	0.000	0.000
205	B	229	SER	0	0.045	0.024	80.071	0.000	0.000	0.000	0.000	0.000	0.000
206	B	230	ALA	0	0.107	0.041	79.526	0.000	0.000	0.000	0.000	0.000	0.000
207	B	231	SER	0	-0.041	-0.033	78.388	0.000	0.000	0.000	0.000	0.000	0.000
208	B	232	VAL	0	-0.030	-0.019	77.460	0.000	0.000	0.000	0.000	0.000	0.000
209	B	233	TYR	0	-0.019	-0.019	72.039	0.000	0.000	0.000	0.000	0.000	0.000
210	B	234	ILE	0	0.019	-0.007	73.987	0.000	0.000	0.000	0.000	0.000	0.000
211	B	235	LYS	1	0.839	0.913	73.040	0.008	0.008	0.000	0.000	0.000	0.000
212	B	236	LYS	1	0.840	0.918	72.117	0.015	0.015	0.000	0.000	0.000	0.000
213	B	237	VAL	0	0.009	0.013	68.791	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	238	GLU	-1	-0.822	-0.894	68.121	-0.009	-0.009	0.000	0.000	0.000	0.000
215	B	239	ALA	0	-0.030	-0.002	67.483	0.000	0.000	0.000	0.000	0.000	0.000
216	B	240	ARG	1	0.798	0.886	63.329	0.019	0.019	0.000	0.000	0.000	0.000
217	B	241	ILE	0	-0.014	-0.018	63.338	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	242	ASN	0	-0.052	-0.043	62.584	0.001	0.001	0.000	0.000	0.000	0.000
219	B	243	GLU	-1	-0.795	-0.872	62.063	-0.019	-0.019	0.000	0.000	0.000	0.000
220	B	244	GLU	-1	-0.730	-0.857	59.453	-0.023	-0.023	0.000	0.000	0.000	0.000
221	B	245	ILE	0	-0.005	0.007	58.034	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	246	GLU	-1	-0.841	-0.930	57.316	-0.013	-0.013	0.000	0.000	0.000	0.000
223	B	247	ARG	1	0.763	0.847	55.581	0.022	0.022	0.000	0.000	0.000	0.000
224	B	248	VAL	0	-0.008	0.000	52.390	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	249	MET	0	-0.053	-0.023	52.464	0.001	0.001	0.000	0.000	0.000	0.000
226	B	250	HIS	0	-0.043	-0.008	52.376	0.000	0.000	0.000	0.000	0.000	0.000
227	B	251	CYS	0	-0.147	-0.067	50.617	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	252	LEU	0	0.034	0.015	49.339	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	253	ASP	-1	-0.805	-0.886	46.049	-0.014	-0.014	0.000	0.000	0.000	0.000
230	B	254	LYS	1	0.984	0.991	46.555	0.002	0.002	0.000	0.000	0.000	0.000
231	B	255	SER	0	-0.040	-0.034	47.444	0.000	0.000	0.000	0.000	0.000	0.000
232	B	256	THR	0	0.009	-0.002	50.052	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	257	GLU	-1	-0.970	-0.974	52.233	-0.009	-0.009	0.000	0.000	0.000	0.000
234	B	258	GLU	-1	-0.869	-0.951	53.082	-0.013	-0.013	0.000	0.000	0.000	0.000
235	B	259	PRO	0	-0.040	-0.020	52.465	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	260	ILE	0	0.045	0.016	55.807	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	261	VAL	0	0.048	0.035	57.671	0.000	0.000	0.000	0.000	0.000	0.000
238	B	262	LYS	1	0.870	0.942	59.168	0.013	0.013	0.000	0.000	0.000	0.000
239	B	263	VAL	0	-0.024	-0.013	58.103	0.000	0.000	0.000	0.000	0.000	0.000
240	B	264	VAL	0	0.037	0.025	61.186	0.000	0.000	0.000	0.000	0.000	0.000
241	B	265	GLU	-1	-0.833	-0.930	63.754	-0.011	-0.011	0.000	0.000	0.000	0.000
242	B	266	ARG	1	0.815	0.894	59.840	0.026	0.026	0.000	0.000	0.000	0.000
243	B	267	GLU	-1	-0.741	-0.841	63.943	-0.024	-0.024	0.000	0.000	0.000	0.000
244	B	268	LEU	0	0.011	0.014	66.717	0.000	0.000	0.000	0.000	0.000	0.000
245	B	269	ILE	0	-0.001	0.018	68.121	0.001	0.001	0.000	0.000	0.000	0.000
246	B	270	SER	0	-0.023	-0.032	67.785	0.000	0.000	0.000	0.000	0.000	0.000
247	B	271	LYS	1	0.816	0.894	66.023	0.025	0.025	0.000	0.000	0.000	0.000
248	B	272	HIS	0	-0.003	0.014	70.725	0.000	0.000	0.000	0.000	0.000	0.000
249	B	273	MET	0	-0.034	-0.005	71.381	0.001	0.001	0.000	0.000	0.000	0.000
250	B	274	LYS	1	0.877	0.896	75.188	0.012	0.012	0.000	0.000	0.000	0.000
251	B	275	THR	0	0.025	0.020	76.966	0.000	0.000	0.000	0.000	0.000	0.000
252	B	276	ILE	0	-0.008	0.009	74.207	0.001	0.001	0.000	0.000	0.000	0.000
253	B	277	VAL	0	-0.061	-0.046	78.708	0.001	0.001	0.000	0.000	0.000	0.000
254	B	278	GLU	-1	-0.906	-0.971	81.029	-0.011	-0.011	0.000	0.000	0.000	0.000
255	B	279	MET	0	-0.072	-0.009	80.681	0.000	0.000	0.000	0.000	0.000	0.000
256	B	280	GLU	-1	-0.759	-0.865	83.786	-0.010	-0.010	0.000	0.000	0.000	0.000
257	B	281	ASN	0	-0.171	-0.113	86.835	0.000	0.000	0.000	0.000	0.000	0.000
258	B	282	SER	0	-0.025	-0.010	84.415	0.000	0.000	0.000	0.000	0.000	0.000
259	B	283	GLY	0	0.090	0.055	82.791	0.000	0.000	0.000	0.000	0.000	0.000
260	B	284	LEU	0	0.030	0.012	81.657	0.001	0.001	0.000	0.000	0.000	0.000
261	B	285	VAL	0	0.074	0.037	84.322	0.001	0.001	0.000	0.000	0.000	0.000
262	B	286	HIS	0	-0.002	0.014	87.534	0.001	0.001	0.000	0.000	0.000	0.000
263	B	287	MET	0	-0.034	-0.012	81.375	0.001	0.001	0.000	0.000	0.000	0.000
264	B	288	LEU	0	0.021	0.016	86.462	0.001	0.001	0.000	0.000	0.000	0.000
265	B	289	LYS	1	0.949	0.982	88.838	0.008	0.008	0.000	0.000	0.000	0.000
266	B	290	ASN	0	-0.078	-0.054	90.392	0.000	0.000	0.000	0.000	0.000	0.000
267	B	291	GLY	0	0.009	0.009	90.115	0.000	0.000	0.000	0.000	0.000	0.000
268	B	292	LYS	1	0.870	0.929	85.872	0.006	0.006	0.000	0.000	0.000	0.000
269	B	293	THR	0	0.083	0.039	85.274	0.000	0.000	0.000	0.000	0.000	0.000
270	B	294	GLU	-1	-0.743	-0.862	78.443	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	295	ASP	-1	-0.825	-0.886	80.444	-0.007	-0.007	0.000	0.000	0.000	0.000
272	B	296	LEU	0	0.018	0.003	80.305	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	297	GLY	0	0.054	0.023	79.669	0.000	0.000	0.000	0.000	0.000	0.000
274	B	298	CYS	0	-0.114	-0.056	76.405	0.000	0.000	0.000	0.000	0.000	0.000
275	B	299	MET	0	-0.016	0.011	75.370	0.000	0.000	0.000	0.000	0.000	0.000
276	B	300	TYR	0	-0.024	-0.056	74.966	0.000	0.000	0.000	0.000	0.000	0.000
277	B	301	LYS	1	0.879	0.929	72.637	0.003	0.003	0.000	0.000	0.000	0.000
278	B	302	LEU	0	0.001	0.033	70.039	0.000	0.000	0.000	0.000	0.000	0.000
279	B	303	PHE	0	-0.026	-0.040	70.822	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	304	SER	0	-0.082	-0.037	71.257	0.000	0.000	0.000	0.000	0.000	0.000
281	B	305	ARG	1	0.782	0.897	64.765	0.009	0.009	0.000	0.000	0.000	0.000
282	B	306	VAL	0	0.011	0.004	67.049	0.000	0.000	0.000	0.000	0.000	0.000
283	B	307	PRO	0	0.056	0.025	66.256	0.001	0.001	0.000	0.000	0.000	0.000
284	B	308	ASN	0	-0.051	-0.049	69.022	0.000	0.000	0.000	0.000	0.000	0.000
285	B	309	GLY	0	0.066	0.035	71.888	0.000	0.000	0.000	0.000	0.000	0.000
286	B	310	LEU	0	0.035	0.006	73.359	0.000	0.000	0.000	0.000	0.000	0.000
287	B	311	LYS	1	0.846	0.918	75.305	0.011	0.011	0.000	0.000	0.000	0.000
288	B	312	THR	0	0.030	0.028	75.779	0.000	0.000	0.000	0.000	0.000	0.000
289	B	313	MET	0	-0.026	0.029	76.364	0.000	0.000	0.000	0.000	0.000	0.000
290	B	314	CYS	0	-0.035	-0.007	79.960	0.000	0.000	0.000	0.000	0.000	0.000
291	B	315	GLU	-1	-0.761	-0.856	79.239	-0.010	-0.010	0.000	0.000	0.000	0.000
292	B	316	CYS	0	-0.001	0.018	82.508	0.000	0.000	0.000	0.000	0.000	0.000
293	B	317	MET	0	-0.012	-0.001	84.136	0.000	0.000	0.000	0.000	0.000	0.000
294	B	318	SER	0	-0.049	-0.038	85.644	0.000	0.000	0.000	0.000	0.000	0.000
295	B	319	SER	0	-0.038	-0.030	86.324	0.000	0.000	0.000	0.000	0.000	0.000
296	B	320	TYR	0	-0.046	-0.034	88.779	0.000	0.000	0.000	0.000	0.000	0.000
297	B	321	LEU	0	-0.014	-0.015	89.371	0.000	0.000	0.000	0.000	0.000	0.000
298	B	322	ARG	1	0.860	0.921	88.921	0.006	0.006	0.000	0.000	0.000	0.000
299	B	323	GLU	-1	-0.804	-0.875	93.173	-0.007	-0.007	0.000	0.000	0.000	0.000
300	B	324	GLN	0	-0.050	-0.028	94.078	0.000	0.000	0.000	0.000	0.000	0.000
301	B	325	GLY	0	0.010	-0.008	95.659	0.000	0.000	0.000	0.000	0.000	0.000
302	B	326	LYS	1	0.796	0.886	97.284	0.007	0.007	0.000	0.000	0.000	0.000
303	B	327	ALA	0	-0.054	-0.016	99.117	0.000	0.000	0.000	0.000	0.000	0.000
304	B	328	LEU	0	-0.035	-0.002	98.951	0.000	0.000	0.000	0.000	0.000	0.000
305	B	343	GLN	0	0.009	-0.014	104.918	0.000	0.000	0.000	0.000	0.000	0.000
306	B	344	GLY	0	0.046	0.030	103.210	0.000	0.000	0.000	0.000	0.000	0.000
307	B	345	LEU	0	-0.011	-0.008	99.273	0.000	0.000	0.000	0.000	0.000	0.000
308	B	346	ASP	-1	-0.871	-0.939	98.355	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	347	ASP	-1	-0.890	-0.934	98.131	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	348	LEU	0	-0.051	-0.016	94.786	0.000	0.000	0.000	0.000	0.000	0.000
311	B	349	LYS	1	0.846	0.901	91.364	0.000	0.000	0.000	0.000	0.000	0.000
312	B	350	SER	0	0.017	-0.007	92.974	0.000	0.000	0.000	0.000	0.000	0.000
313	B	351	ARG	1	0.852	0.925	92.410	0.004	0.004	0.000	0.000	0.000	0.000
314	B	352	PHE	0	0.001	-0.028	88.359	0.000	0.000	0.000	0.000	0.000	0.000
315	B	353	ASP	-1	-0.817	-0.882	88.454	0.000	0.000	0.000	0.000	0.000	0.000
316	B	354	ARG	1	0.821	0.906	87.997	0.002	0.002	0.000	0.000	0.000	0.000
317	B	355	PHE	0	0.021	0.014	86.045	0.000	0.000	0.000	0.000	0.000	0.000
318	B	356	LEU	0	-0.007	0.002	82.827	0.000	0.000	0.000	0.000	0.000	0.000
319	B	357	LEU	0	-0.042	-0.027	82.846	0.000	0.000	0.000	0.000	0.000	0.000
320	B	358	GLU	-1	-0.836	-0.895	82.582	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	359	SER	0	-0.065	-0.047	81.280	0.000	0.000	0.000	0.000	0.000	0.000
322	B	360	PHE	0	-0.002	-0.012	79.669	0.000	0.000	0.000	0.000	0.000	0.000
323	B	361	ASN	0	-0.003	0.007	75.311	0.000	0.000	0.000	0.000	0.000	0.000
324	B	362	ASN	0	0.025	0.009	78.668	0.001	0.001	0.000	0.000	0.000	0.000
325	B	363	ASP	-1	-0.788	-0.864	76.303	-0.002	-0.002	0.000	0.000	0.000	0.000
326	B	364	ARG	1	0.946	0.960	74.121	0.000	0.000	0.000	0.000	0.000	0.000
327	B	365	LEU	0	0.052	0.026	76.300	0.000	0.000	0.000	0.000	0.000	0.000
328	B	366	PHE	0	0.069	0.022	77.934	0.000	0.000	0.000	0.000	0.000	0.000
329	B	367	LYS	1	0.880	0.942	81.281	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	368	GLN	0	0.004	-0.009	80.330	0.000	0.000	0.000	0.000	0.000	0.000
331	B	369	THR	0	-0.031	-0.013	82.370	0.000	0.000	0.000	0.000	0.000	0.000
332	B	370	ILE	0	0.015	-0.004	85.003	0.000	0.000	0.000	0.000	0.000	0.000
333	B	371	ALA	0	-0.017	-0.008	87.499	0.000	0.000	0.000	0.000	0.000	0.000
334	B	372	GLY	0	0.061	0.031	87.761	0.000	0.000	0.000	0.000	0.000	0.000
335	B	373	ASP	-1	-0.790	-0.888	88.533	-0.005	-0.005	0.000	0.000	0.000	0.000
336	B	374	PHE	0	-0.015	-0.021	90.995	0.000	0.000	0.000	0.000	0.000	0.000
337	B	375	GLU	-1	-0.963	-0.986	90.594	-0.002	-0.002	0.000	0.000	0.000	0.000
338	B	376	TYR	0	-0.077	-0.037	92.301	0.000	0.000	0.000	0.000	0.000	0.000
339	B	377	PHE	0	-0.028	-0.005	94.197	0.000	0.000	0.000	0.000	0.000	0.000
340	B	378	LEU	0	-0.038	0.003	96.427	0.000	0.000	0.000	0.000	0.000	0.000
341	B	379	ASN	0	-0.029	0.002	96.150	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)