FMO DATABASE

FMODB ID: ZV32N

Calculation Name: 3MK4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MK4

Chain ID: A

ChEMBL ID:

UniProt ID: P40855

Base Structure: X-ray

Registration Date: 2023-09-24

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	291
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4066966.946954
FMO2-HF: Nuclear repulsion	3950570.280672
FMO2-HF: Total energy	-116396.666282
FMO2-MP2: Total energy	-116732.806079

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:40:GLY)

Summations of interaction energy for fragment #1(A:40:GLY)

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.
-3.942	-0.688	0.318	-1.444	-2.129	-0.002

Interaction energy analysis for fragmet #1(A:40:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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	A	42	GLU	-1	-0.910	-0.947	3.141	0.088	2.178	0.130	-0.994	-1.227	-0.004
4	A	43	ARG	1	0.876	0.927	2.788	-1.902	-0.947	0.189	-0.409	-0.735	0.002
5	A	44	GLU	-1	-0.842	-0.907	4.171	-2.600	-2.391	-0.001	-0.041	-0.167	0.000
6	A	45	ALA	0	0.004	0.000	5.988	0.501	0.501	0.000	0.000	0.000	0.000
7	A	46	ALA	0	-0.048	-0.028	7.939	0.134	0.134	0.000	0.000	0.000	0.000
8	A	47	GLU	-1	-0.867	-0.942	7.363	-0.221	-0.221	0.000	0.000	0.000	0.000
9	A	48	TYR	0	0.009	0.023	9.971	0.057	0.057	0.000	0.000	0.000	0.000
10	A	49	ILE	0	-0.008	-0.015	11.909	0.071	0.071	0.000	0.000	0.000	0.000
11	A	50	ALA	0	-0.038	-0.010	13.258	0.033	0.033	0.000	0.000	0.000	0.000
12	A	51	GLN	0	0.016	0.009	14.173	0.005	0.005	0.000	0.000	0.000	0.000
13	A	52	ALA	0	0.078	0.039	15.831	0.023	0.023	0.000	0.000	0.000	0.000
14	A	53	ARG	1	0.911	0.958	16.890	0.010	0.010	0.000	0.000	0.000	0.000
15	A	54	ARG	1	0.847	0.901	15.866	0.088	0.088	0.000	0.000	0.000	0.000
16	A	55	GLN	0	-0.006	0.000	19.996	0.008	0.008	0.000	0.000	0.000	0.000
17	A	56	TYR	0	-0.026	-0.014	21.766	0.006	0.006	0.000	0.000	0.000	0.000
18	A	57	HIS	0	-0.024	-0.020	23.412	0.007	0.007	0.000	0.000	0.000	0.000
19	A	58	PHE	0	0.027	0.035	24.327	0.004	0.004	0.000	0.000	0.000	0.000
20	A	59	GLU	-1	-0.819	-0.902	25.015	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	60	SER	0	-0.062	-0.042	27.668	0.004	0.004	0.000	0.000	0.000	0.000
22	A	61	ASN	0	-0.059	-0.049	29.156	0.008	0.008	0.000	0.000	0.000	0.000
23	A	62	GLN	0	0.067	0.022	29.140	0.007	0.007	0.000	0.000	0.000	0.000
24	A	63	ARG	1	0.857	0.941	28.240	0.074	0.074	0.000	0.000	0.000	0.000
25	A	64	THR	0	0.003	-0.006	33.699	0.003	0.003	0.000	0.000	0.000	0.000
26	A	65	CYM	-1	-0.718	-0.786	34.315	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	66	ASN	0	0.047	0.022	34.967	0.001	0.001	0.000	0.000	0.000	0.000
28	A	67	MET	0	-0.050	-0.020	37.212	0.002	0.002	0.000	0.000	0.000	0.000
29	A	68	THR	0	-0.012	-0.007	38.859	0.003	0.003	0.000	0.000	0.000	0.000
30	A	69	VAL	0	0.047	0.019	38.939	0.002	0.002	0.000	0.000	0.000	0.000
31	A	70	LEU	0	-0.055	-0.030	41.241	0.002	0.002	0.000	0.000	0.000	0.000
32	A	71	SER	0	-0.074	-0.030	43.831	0.002	0.002	0.000	0.000	0.000	0.000
33	A	72	MET	0	0.041	0.021	43.354	0.001	0.001	0.000	0.000	0.000	0.000
34	A	73	LEU	0	0.007	0.016	45.532	0.001	0.001	0.000	0.000	0.000	0.000
35	A	74	PRO	0	-0.025	-0.013	47.753	0.001	0.001	0.000	0.000	0.000	0.000
36	A	75	THR	0	0.031	0.023	49.963	0.001	0.001	0.000	0.000	0.000	0.000
37	A	76	LEU	0	0.014	0.019	47.269	0.001	0.001	0.000	0.000	0.000	0.000
38	A	77	ARG	1	0.782	0.856	50.740	0.025	0.025	0.000	0.000	0.000	0.000
39	A	78	GLU	-1	-0.920	-0.958	53.029	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	79	ALA	0	0.038	0.025	53.505	0.001	0.001	0.000	0.000	0.000	0.000
41	A	80	LEU	0	-0.004	-0.010	51.457	0.001	0.001	0.000	0.000	0.000	0.000
42	A	81	MET	0	-0.064	-0.029	55.748	0.000	0.000	0.000	0.000	0.000	0.000
43	A	82	GLN	0	-0.080	-0.049	58.045	0.001	0.001	0.000	0.000	0.000	0.000
44	A	83	GLN	0	0.024	0.035	55.726	0.001	0.001	0.000	0.000	0.000	0.000
45	A	84	LEU	0	-0.064	-0.023	56.902	0.000	0.000	0.000	0.000	0.000	0.000
46	A	85	ASN	0	0.082	0.064	60.642	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	86	SER	0	0.031	-0.020	62.137	0.001	0.001	0.000	0.000	0.000	0.000
48	A	87	GLU	-1	-0.764	-0.857	62.559	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	88	SER	0	0.014	-0.005	65.966	0.001	0.001	0.000	0.000	0.000	0.000
50	A	89	LEU	0	0.008	0.012	66.622	0.000	0.000	0.000	0.000	0.000	0.000
51	A	90	THR	0	-0.026	-0.034	67.328	0.000	0.000	0.000	0.000	0.000	0.000
52	A	91	ALA	0	-0.028	-0.008	69.974	0.000	0.000	0.000	0.000	0.000	0.000
53	A	92	LEU	0	0.049	0.026	72.114	0.000	0.000	0.000	0.000	0.000	0.000
54	A	93	LEU	0	-0.018	0.000	71.166	0.000	0.000	0.000	0.000	0.000	0.000
55	A	94	LYS	1	0.853	0.931	70.071	0.015	0.015	0.000	0.000	0.000	0.000
56	A	95	ASN	0	-0.038	-0.029	75.641	0.000	0.000	0.000	0.000	0.000	0.000
57	A	96	ARG	1	0.898	0.976	78.395	0.010	0.010	0.000	0.000	0.000	0.000
58	A	97	PRO	0	0.038	0.032	76.793	0.000	0.000	0.000	0.000	0.000	0.000
59	A	98	SER	0	-0.002	-0.019	79.948	0.000	0.000	0.000	0.000	0.000	0.000
60	A	99	ASN	0	0.002	-0.017	76.763	0.000	0.000	0.000	0.000	0.000	0.000
61	A	100	LYS	1	1.011	1.007	76.581	0.012	0.012	0.000	0.000	0.000	0.000
62	A	101	LEU	0	-0.008	-0.029	74.982	0.000	0.000	0.000	0.000	0.000	0.000
63	A	102	GLU	-1	-0.834	-0.901	73.555	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	103	ILE	0	0.036	0.027	71.531	0.000	0.000	0.000	0.000	0.000	0.000
65	A	104	TRP	0	-0.058	-0.030	68.442	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	105	GLU	-1	-0.859	-0.916	68.960	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	106	ASP	-1	-0.851	-0.925	66.941	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	107	LEU	0	-0.014	-0.015	65.546	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	108	LYS	1	0.768	0.896	64.400	0.013	0.013	0.000	0.000	0.000	0.000
70	A	109	ILE	0	0.026	0.023	62.213	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	110	ILE	0	0.007	0.015	61.173	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	111	SER	0	-0.036	-0.032	60.046	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	112	PHE	0	0.045	0.004	58.078	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	113	THR	0	-0.029	-0.010	56.633	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	114	ARG	1	0.800	0.869	55.538	0.018	0.018	0.000	0.000	0.000	0.000
76	A	115	SER	0	-0.031	-0.036	54.086	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	116	THR	0	-0.015	-0.017	52.191	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	117	VAL	0	0.023	0.002	50.840	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	118	ALA	0	0.001	0.030	50.140	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	119	VAL	0	0.015	0.024	46.406	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	120	TYR	0	0.003	-0.050	46.039	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	121	SER	0	0.022	-0.011	45.306	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	122	THR	0	0.008	-0.006	43.966	0.000	0.000	0.000	0.000	0.000	0.000
84	A	123	CYS	0	-0.083	-0.028	41.644	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	124	MET	0	-0.032	-0.019	40.659	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	125	LEU	0	0.016	0.012	41.092	0.000	0.000	0.000	0.000	0.000	0.000
87	A	126	VAL	0	-0.011	-0.007	37.266	0.000	0.000	0.000	0.000	0.000	0.000
88	A	127	VAL	0	0.005	-0.012	35.237	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	128	LEU	0	0.006	0.018	36.150	0.000	0.000	0.000	0.000	0.000	0.000
90	A	129	LEU	0	0.016	0.000	37.252	0.002	0.002	0.000	0.000	0.000	0.000
91	A	130	ARG	1	0.718	0.795	32.292	0.050	0.050	0.000	0.000	0.000	0.000
92	A	131	VAL	0	0.020	0.018	32.498	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	132	GLN	0	0.051	0.016	32.942	0.000	0.000	0.000	0.000	0.000	0.000
94	A	133	LEU	0	0.051	0.020	33.510	0.003	0.003	0.000	0.000	0.000	0.000
95	A	134	ASN	0	-0.060	-0.025	28.617	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	135	ILE	0	0.039	0.045	28.903	0.001	0.001	0.000	0.000	0.000	0.000
97	A	136	ILE	0	-0.031	-0.019	30.421	0.005	0.005	0.000	0.000	0.000	0.000
98	A	137	GLY	0	0.018	0.010	29.699	0.003	0.003	0.000	0.000	0.000	0.000
99	A	138	GLY	0	0.019	0.008	26.326	0.001	0.001	0.000	0.000	0.000	0.000
100	A	139	TYR	0	-0.025	-0.051	26.676	0.009	0.009	0.000	0.000	0.000	0.000
101	A	140	ILE	0	-0.030	-0.012	29.011	0.006	0.006	0.000	0.000	0.000	0.000
102	A	141	TYR	0	-0.055	-0.028	19.921	0.007	0.007	0.000	0.000	0.000	0.000
103	A	142	LEU	0	-0.016	-0.004	22.984	0.008	0.008	0.000	0.000	0.000	0.000
104	A	143	ASP	-1	-0.824	-0.912	25.606	0.036	0.036	0.000	0.000	0.000	0.000
105	A	144	ASN	0	-0.118	-0.037	25.552	0.002	0.002	0.000	0.000	0.000	0.000
106	A	145	ALA	0	0.007	0.009	23.990	0.005	0.005	0.000	0.000	0.000	0.000
107	A	146	ALA	0	-0.016	-0.003	21.982	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	147	VAL	0	0.061	-0.015	23.784	0.001	0.001	0.000	0.000	0.000	0.000
109	A	148	GLY	0	-0.044	-0.002	21.155	0.002	0.002	0.000	0.000	0.000	0.000
110	A	149	LYS	1	0.872	0.936	22.175	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	150	ASN	0	0.013	-0.002	24.471	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	151	GLY	0	0.007	0.002	27.133	0.004	0.004	0.000	0.000	0.000	0.000
113	A	152	THR	0	-0.073	-0.034	28.954	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	153	THR	0	-0.001	0.009	32.379	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	154	ILE	0	-0.017	0.007	31.802	0.001	0.001	0.000	0.000	0.000	0.000
116	A	155	LEU	0	-0.020	-0.016	29.291	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	156	ALA	0	0.013	-0.001	32.882	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	157	PRO	0	-0.007	0.016	34.648	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	158	PRO	0	0.046	-0.002	37.028	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	159	ASP	-1	-0.795	-0.863	39.301	0.009	0.009	0.000	0.000	0.000	0.000
121	A	160	VAL	0	0.029	0.018	37.301	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	161	GLN	0	-0.048	-0.040	35.049	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	162	GLN	0	-0.022	-0.004	38.343	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	163	GLN	0	0.004	-0.009	41.906	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	164	TYR	0	0.009	-0.007	35.793	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	165	LEU	0	0.013	0.021	36.854	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	166	SER	0	-0.070	-0.028	40.585	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	167	SER	0	0.009	-0.029	41.339	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	168	ILE	0	-0.025	-0.005	41.709	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	169	GLN	0	0.015	-0.011	43.922	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	170	HIS	0	0.025	0.035	46.275	0.000	0.000	0.000	0.000	0.000	0.000
132	A	171	LEU	0	-0.014	0.004	43.513	0.000	0.000	0.000	0.000	0.000	0.000
133	A	172	LEU	0	-0.059	-0.041	46.748	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	173	GLY	0	0.012	0.017	49.556	0.000	0.000	0.000	0.000	0.000	0.000
135	A	174	ASP	-1	-0.905	-0.957	52.005	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	175	GLY	0	0.021	0.020	49.325	0.000	0.000	0.000	0.000	0.000	0.000
137	A	176	LEU	0	-0.007	-0.005	50.266	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	177	THR	0	0.020	-0.014	51.730	0.000	0.000	0.000	0.000	0.000	0.000
139	A	178	GLU	-1	-0.859	-0.893	51.833	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	179	LEU	0	-0.025	-0.010	48.687	0.000	0.000	0.000	0.000	0.000	0.000
141	A	180	ILE	0	-0.036	-0.025	52.481	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	181	THR	0	-0.054	-0.035	55.622	0.000	0.000	0.000	0.000	0.000	0.000
143	A	182	VAL	0	-0.003	0.004	53.067	0.000	0.000	0.000	0.000	0.000	0.000
144	A	183	ILE	0	0.023	0.007	51.127	0.000	0.000	0.000	0.000	0.000	0.000
145	A	184	LYS	1	0.953	0.989	55.484	0.013	0.013	0.000	0.000	0.000	0.000
146	A	185	GLN	0	-0.030	-0.017	58.090	0.001	0.001	0.000	0.000	0.000	0.000
147	A	186	ALA	0	-0.015	0.003	56.246	0.000	0.000	0.000	0.000	0.000	0.000
148	A	187	VAL	0	0.027	0.000	57.399	0.000	0.000	0.000	0.000	0.000	0.000
149	A	188	GLN	0	-0.039	-0.004	59.721	0.000	0.000	0.000	0.000	0.000	0.000
150	A	189	LYS	1	0.933	0.954	59.006	0.014	0.014	0.000	0.000	0.000	0.000
151	A	190	VAL	0	-0.040	0.006	58.010	0.000	0.000	0.000	0.000	0.000	0.000
152	A	191	LEU	0	-0.013	-0.027	60.810	0.000	0.000	0.000	0.000	0.000	0.000
153	A	192	GLY	0	0.006	0.011	63.818	0.000	0.000	0.000	0.000	0.000	0.000
154	A	193	SER	0	-0.028	-0.024	66.597	0.000	0.000	0.000	0.000	0.000	0.000
155	A	194	VAL	0	-0.028	0.012	64.811	0.000	0.000	0.000	0.000	0.000	0.000
156	A	195	SER	0	0.027	0.011	68.166	0.000	0.000	0.000	0.000	0.000	0.000
157	A	196	LEU	0	0.078	0.017	68.767	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	197	LYS	1	0.925	0.954	70.488	0.013	0.013	0.000	0.000	0.000	0.000
159	A	198	HIS	0	0.007	0.015	66.780	0.000	0.000	0.000	0.000	0.000	0.000
160	A	199	SER	0	-0.015	-0.006	67.969	0.000	0.000	0.000	0.000	0.000	0.000
161	A	200	LEU	0	-0.020	-0.011	62.517	0.000	0.000	0.000	0.000	0.000	0.000
162	A	201	SER	0	0.011	-0.037	61.291	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	202	LEU	0	0.029	0.010	55.142	0.000	0.000	0.000	0.000	0.000	0.000
164	A	203	LEU	0	0.063	0.028	54.920	0.000	0.000	0.000	0.000	0.000	0.000
165	A	204	ASP	-1	-0.841	-0.882	57.240	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	205	LEU	0	-0.021	-0.020	56.991	0.000	0.000	0.000	0.000	0.000	0.000
167	A	206	GLU	-1	-0.888	-0.946	51.120	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	207	GLN	0	-0.035	-0.026	54.040	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	208	LYS	1	0.794	0.877	56.115	0.020	0.020	0.000	0.000	0.000	0.000
170	A	209	LEU	0	0.028	0.009	52.770	0.001	0.001	0.000	0.000	0.000	0.000
171	A	210	LYS	1	0.926	0.974	50.072	0.026	0.026	0.000	0.000	0.000	0.000
172	A	211	GLU	-1	-0.804	-0.890	52.544	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	212	ILE	0	-0.007	-0.009	53.921	0.001	0.001	0.000	0.000	0.000	0.000
174	A	213	ARG	1	0.839	0.876	44.375	0.031	0.031	0.000	0.000	0.000	0.000
175	A	214	ASN	0	-0.032	-0.014	49.680	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	215	LEU	0	-0.050	-0.015	51.572	0.001	0.001	0.000	0.000	0.000	0.000
177	A	216	VAL	0	-0.009	0.000	49.697	0.001	0.001	0.000	0.000	0.000	0.000
178	A	217	GLU	-1	-0.785	-0.836	45.924	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	218	GLN	0	-0.073	-0.023	47.630	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	219	HIS	0	0.007	0.020	50.194	0.001	0.001	0.000	0.000	0.000	0.000
181	A	233	LEU	0	0.056	0.029	40.414	0.000	0.000	0.000	0.000	0.000	0.000
182	A	234	LEU	0	-0.038	-0.048	43.374	0.001	0.001	0.000	0.000	0.000	0.000
183	A	235	SER	0	-0.011	-0.025	41.227	0.000	0.000	0.000	0.000	0.000	0.000
184	A	236	HIS	1	0.821	0.886	43.044	0.010	0.010	0.000	0.000	0.000	0.000
185	A	237	TYR	0	0.007	-0.007	46.374	0.001	0.001	0.000	0.000	0.000	0.000
186	A	238	MET	0	-0.072	-0.022	40.022	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	239	MET	0	-0.018	-0.006	41.144	0.001	0.001	0.000	0.000	0.000	0.000
188	A	240	PRO	0	0.027	0.032	44.455	0.000	0.000	0.000	0.000	0.000	0.000
189	A	241	ASP	-1	-0.799	-0.905	45.831	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	242	GLU	-1	-0.936	-0.955	42.919	0.004	0.004	0.000	0.000	0.000	0.000
191	A	243	GLU	-1	-0.916	-0.928	46.186	0.002	0.002	0.000	0.000	0.000	0.000
192	A	244	THR	0	-0.088	-0.067	47.584	0.001	0.001	0.000	0.000	0.000	0.000
193	A	253	LEU	0	0.046	0.021	45.594	0.000	0.000	0.000	0.000	0.000	0.000
194	A	254	SER	0	-0.048	-0.054	46.209	0.002	0.002	0.000	0.000	0.000	0.000
195	A	255	PRO	0	0.027	-0.008	42.448	0.000	0.000	0.000	0.000	0.000	0.000
196	A	256	ARG	1	0.829	0.868	39.921	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	257	ASP	-1	-0.786	-0.850	41.498	0.007	0.007	0.000	0.000	0.000	0.000
198	A	258	ILE	0	-0.040	-0.011	39.584	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	259	THR	0	-0.011	-0.013	35.764	0.000	0.000	0.000	0.000	0.000	0.000
200	A	260	THR	0	0.015	-0.007	37.800	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	261	ILE	0	0.016	0.014	39.986	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	262	LYS	1	0.802	0.881	32.132	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	263	LEU	0	0.001	0.013	33.812	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	264	LEU	0	-0.011	0.003	36.484	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	265	ASN	0	-0.011	-0.021	38.382	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	266	GLU	-1	-0.704	-0.798	32.732	0.009	0.009	0.000	0.000	0.000	0.000
207	A	267	THR	0	-0.023	-0.017	34.583	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	268	ARG	1	0.851	0.923	36.353	0.000	0.000	0.000	0.000	0.000	0.000
209	A	269	ASP	-1	-0.865	-0.927	34.782	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	270	MET	0	-0.062	-0.023	29.510	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	271	LEU	0	-0.058	-0.030	34.286	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	272	GLU	-1	-0.860	-0.902	37.244	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	273	SER	0	-0.047	-0.024	32.337	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	274	PRO	0	0.023	-0.007	31.924	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	275	ASP	-1	-0.877	-0.934	29.031	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	276	PHE	0	0.035	0.014	31.800	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	277	SER	0	-0.003	0.000	34.268	0.000	0.000	0.000	0.000	0.000	0.000
218	A	278	THR	0	-0.076	-0.046	32.921	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	279	VAL	0	0.007	0.010	31.924	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	280	LEU	0	0.033	0.026	34.962	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	281	ASN	0	0.023	-0.001	38.475	0.002	0.002	0.000	0.000	0.000	0.000
222	A	282	THR	0	-0.056	-0.021	35.459	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	283	CYS	0	-0.053	-0.027	37.241	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	284	LEU	0	0.060	0.024	39.825	0.001	0.001	0.000	0.000	0.000	0.000
225	A	285	ASN	0	-0.023	-0.009	40.791	0.003	0.003	0.000	0.000	0.000	0.000
226	A	286	ARG	1	0.908	0.930	37.484	0.058	0.058	0.000	0.000	0.000	0.000
227	A	287	GLY	0	0.049	0.011	42.684	0.000	0.000	0.000	0.000	0.000	0.000
228	A	288	PHE	0	-0.025	-0.027	45.175	0.002	0.002	0.000	0.000	0.000	0.000
229	A	289	SER	0	0.004	0.007	45.414	0.001	0.001	0.000	0.000	0.000	0.000
230	A	290	ARG	1	0.861	0.942	43.302	0.044	0.044	0.000	0.000	0.000	0.000
231	A	291	LEU	0	-0.003	0.004	47.817	0.001	0.001	0.000	0.000	0.000	0.000
232	A	292	LEU	0	-0.018	-0.014	50.628	0.001	0.001	0.000	0.000	0.000	0.000
233	A	293	ASP	-1	-0.902	-0.963	47.656	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	294	ASN	0	-0.070	-0.043	50.603	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	295	MET	0	-0.058	-0.029	52.992	0.002	0.002	0.000	0.000	0.000	0.000
236	A	296	ALA	0	0.028	0.019	54.419	0.001	0.001	0.000	0.000	0.000	0.000
237	A	297	GLU	-1	-0.845	-0.880	56.268	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	298	PHE	0	-0.030	-0.030	57.671	0.001	0.001	0.000	0.000	0.000	0.000
239	A	299	PHE	0	-0.072	-0.033	59.097	0.001	0.001	0.000	0.000	0.000	0.000
240	A	300	ARG	1	0.833	0.895	56.129	0.029	0.029	0.000	0.000	0.000	0.000
241	A	318	VAL	0	0.016	0.019	63.092	0.000	0.000	0.000	0.000	0.000	0.000
242	A	319	SER	0	-0.011	-0.016	63.328	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	320	LEU	0	-0.038	-0.014	63.210	0.001	0.001	0.000	0.000	0.000	0.000
244	A	321	PRO	0	-0.010	-0.006	66.393	0.000	0.000	0.000	0.000	0.000	0.000
245	A	322	LEU	0	0.081	0.051	63.908	0.000	0.000	0.000	0.000	0.000	0.000
246	A	323	ALA	0	-0.002	-0.009	66.021	0.000	0.000	0.000	0.000	0.000	0.000
247	A	324	LYS	1	0.888	0.925	67.029	0.018	0.018	0.000	0.000	0.000	0.000
248	A	325	ILE	0	0.035	0.030	61.061	0.000	0.000	0.000	0.000	0.000	0.000
249	A	326	ILE	0	0.014	0.030	62.190	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	327	PRO	0	-0.036	-0.021	62.409	0.000	0.000	0.000	0.000	0.000	0.000
251	A	328	ILE	0	-0.017	0.011	58.899	0.000	0.000	0.000	0.000	0.000	0.000
252	A	329	VAL	0	0.054	0.011	57.356	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	330	ASN	0	-0.055	-0.006	57.825	0.000	0.000	0.000	0.000	0.000	0.000
254	A	331	GLY	0	-0.003	0.004	58.776	0.000	0.000	0.000	0.000	0.000	0.000
255	A	332	GLN	0	0.022	0.007	53.689	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	333	ILE	0	0.031	0.026	53.211	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	334	HIS	0	-0.003	-0.008	52.789	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	335	SER	0	-0.037	-0.005	51.379	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	336	VAL	0	-0.001	-0.023	48.160	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	337	CYS	0	-0.014	0.002	47.796	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	338	SER	0	0.000	0.020	48.873	0.001	0.001	0.000	0.000	0.000	0.000
262	A	339	GLU	-1	-0.738	-0.872	46.118	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	340	THR	0	-0.033	-0.012	45.433	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	341	PRO	0	0.034	0.011	43.461	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	342	SER	0	0.001	-0.007	43.214	0.002	0.002	0.000	0.000	0.000	0.000
266	A	343	HIS	0	-0.043	-0.003	44.501	0.002	0.002	0.000	0.000	0.000	0.000
267	A	344	PHE	0	0.034	0.022	42.566	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	345	VAL	0	0.060	0.025	41.940	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	346	GLN	0	0.004	-0.011	40.371	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	347	ASP	-1	-0.826	-0.880	38.853	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	348	LEU	0	-0.037	-0.027	37.848	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	349	LEU	0	-0.040	-0.009	36.204	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	350	THR	0	-0.062	-0.041	34.198	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	351	MET	0	0.001	0.033	33.941	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	352	GLU	-1	-0.825	-0.916	28.111	-0.105	-0.105	0.000	0.000	0.000	0.000
276	A	353	GLN	0	0.084	0.028	29.231	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	354	VAL	0	0.009	0.006	30.436	0.001	0.001	0.000	0.000	0.000	0.000
278	A	355	LYS	1	0.769	0.887	28.262	0.093	0.093	0.000	0.000	0.000	0.000
279	A	356	ASP	-1	-0.859	-0.920	25.509	-0.114	-0.114	0.000	0.000	0.000	0.000
280	A	357	PHE	0	-0.022	-0.004	25.978	0.001	0.001	0.000	0.000	0.000	0.000
281	A	358	ALA	0	0.004	-0.005	27.950	0.004	0.004	0.000	0.000	0.000	0.000
282	A	359	ALA	0	-0.005	0.001	23.452	0.005	0.005	0.000	0.000	0.000	0.000
283	A	360	ASN	0	-0.016	-0.030	23.107	0.003	0.003	0.000	0.000	0.000	0.000
284	A	361	VAL	0	-0.006	0.005	24.474	0.008	0.008	0.000	0.000	0.000	0.000
285	A	362	TYR	0	0.010	0.006	23.438	0.007	0.007	0.000	0.000	0.000	0.000
286	A	363	GLU	-1	-0.862	-0.893	18.045	-0.095	-0.095	0.000	0.000	0.000	0.000
287	A	364	ALA	0	-0.011	0.001	22.142	0.012	0.012	0.000	0.000	0.000	0.000
288	A	365	PHE	0	-0.001	-0.004	23.966	0.011	0.011	0.000	0.000	0.000	0.000
289	A	366	SER	0	-0.052	-0.037	22.514	0.004	0.004	0.000	0.000	0.000	0.000
290	A	367	THR	0	-0.079	-0.042	18.674	0.012	0.012	0.000	0.000	0.000	0.000
291	A	368	PRO	0	0.005	0.012	19.433	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:GLY)