FMO DATABASE

FMODB ID: 7MGLK

Calculation Name: 3X23-A-Xray372

Preferred Name: Matrix metalloproteinase 14

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3X23

Chain ID: A

ChEMBL ID: CHEMBL3869

UniProt ID: P50281

Base Structure: X-ray

Registration Date: 2023-09-26

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	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4527807.718547
FMO2-HF: Nuclear repulsion	4404512.757883
FMO2-HF: Total energy	-123294.960665
FMO2-MP2: Total energy	-123656.89783

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-1: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.
0.192	3.111	-0.023	-1.729	-1.166	0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.034

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	1	MET	0	0.004	0.014	3.791	-0.777	2.142	-0.023	-1.729	-1.166	0.007
4	A	2	PRO	0	0.005	0.008	7.294	-0.053	-0.053	0.000	0.000	0.000	0.000
5	A	3	LYS	1	0.974	0.970	10.019	0.678	0.678	0.000	0.000	0.000	0.000
6	A	4	PRO	0	0.015	0.023	13.275	0.076	0.076	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.024	-0.012	15.178	0.051	0.051	0.000	0.000	0.000	0.000
8	A	6	ASN	0	0.012	0.004	18.664	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.055	-0.029	21.261	0.036	0.036	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.813	0.883	23.598	0.187	0.187	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.054	-0.039	25.872	0.017	0.017	0.000	0.000	0.000	0.000
12	A	10	THR	0	0.033	0.029	28.581	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.018	-0.012	32.012	0.007	0.007	0.000	0.000	0.000	0.000
14	A	12	MET	0	-0.063	-0.027	34.230	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	13	ASP	-1	-0.810	-0.881	36.643	-0.111	-0.111	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.015	0.024	32.401	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.830	-0.913	30.395	-0.169	-0.169	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.024	-0.010	26.138	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	17	GLU	-1	-0.810	-0.893	23.684	-0.259	-0.259	0.000	0.000	0.000	0.000
20	A	18	PHE	0	-0.022	-0.013	20.060	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	19	ALA	0	0.032	0.021	15.673	0.004	0.004	0.000	0.000	0.000	0.000
22	A	20	ILE	0	-0.034	-0.024	16.817	0.003	0.003	0.000	0.000	0.000	0.000
23	A	21	GLN	0	0.046	0.016	11.726	0.036	0.036	0.000	0.000	0.000	0.000
24	A	22	PRO	0	0.053	0.025	14.263	0.066	0.066	0.000	0.000	0.000	0.000
25	A	23	ASN	0	-0.008	-0.014	13.371	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	24	THR	0	0.010	0.008	16.529	0.006	0.006	0.000	0.000	0.000	0.000
27	A	25	THR	0	-0.027	-0.029	17.996	0.015	0.015	0.000	0.000	0.000	0.000
28	A	26	GLY	0	0.050	0.000	21.307	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.817	0.885	23.644	0.077	0.077	0.000	0.000	0.000	0.000
30	A	28	GLN	0	0.073	0.057	16.422	0.012	0.012	0.000	0.000	0.000	0.000
31	A	29	LEU	0	0.007	0.014	21.337	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	30	PHE	0	-0.014	-0.016	22.581	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	31	ASP	-1	-0.755	-0.864	23.012	-0.107	-0.107	0.000	0.000	0.000	0.000
34	A	32	GLN	0	0.018	0.024	19.956	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.001	0.018	23.369	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	34	VAL	0	0.013	0.011	26.548	0.004	0.004	0.000	0.000	0.000	0.000
37	A	35	LYS	1	0.869	0.929	21.128	0.257	0.257	0.000	0.000	0.000	0.000
38	A	36	THR	0	-0.070	-0.056	25.025	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	37	VAL	0	-0.018	-0.002	27.133	0.002	0.002	0.000	0.000	0.000	0.000
40	A	38	GLY	0	0.040	0.031	29.944	0.009	0.009	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.041	-0.002	31.601	0.009	0.009	0.000	0.000	0.000	0.000
42	A	40	ARG	1	0.932	0.942	31.635	0.072	0.072	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.710	-0.802	33.680	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.008	-0.033	30.427	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	43	TRP	0	-0.025	-0.013	33.440	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	44	PHE	0	0.071	0.043	35.666	0.003	0.003	0.000	0.000	0.000	0.000
47	A	45	PHE	0	0.010	0.027	33.683	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.039	-0.022	32.093	0.003	0.003	0.000	0.000	0.000	0.000
49	A	47	LEU	0	-0.011	-0.006	26.876	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.026	-0.022	31.177	0.005	0.005	0.000	0.000	0.000	0.000
51	A	49	TYR	0	-0.007	-0.018	30.427	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	50	VAL	0	0.044	0.034	32.521	0.010	0.010	0.000	0.000	0.000	0.000
53	A	51	ASP	-1	-0.788	-0.889	32.490	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	52	SER	0	-0.030	-0.062	32.050	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.826	0.911	34.270	0.057	0.057	0.000	0.000	0.000	0.000
56	A	54	GLY	0	0.054	0.040	36.743	0.003	0.003	0.000	0.000	0.000	0.000
57	A	55	TYR	0	0.001	-0.019	37.712	0.003	0.003	0.000	0.000	0.000	0.000
58	A	56	SER	0	0.054	0.022	36.719	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	57	THR	0	-0.107	-0.055	33.667	0.010	0.010	0.000	0.000	0.000	0.000
60	A	58	TRP	0	0.054	0.036	33.877	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	59	LEU	0	-0.046	-0.014	26.096	0.006	0.006	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.880	0.938	29.139	0.068	0.068	0.000	0.000	0.000	0.000
63	A	61	LEU	0	0.068	0.034	26.771	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	62	ASN	0	0.026	0.012	25.290	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	63	LYS	1	0.909	0.962	24.815	0.051	0.051	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.937	0.967	19.052	0.013	0.013	0.000	0.000	0.000	0.000
67	A	65	VAL	0	0.050	0.022	21.040	0.014	0.014	0.000	0.000	0.000	0.000
68	A	66	THR	0	-0.012	-0.001	19.849	0.015	0.015	0.000	0.000	0.000	0.000
69	A	67	GLN	0	-0.008	0.007	22.287	0.018	0.018	0.000	0.000	0.000	0.000
70	A	68	GLN	0	-0.019	-0.031	24.995	0.022	0.022	0.000	0.000	0.000	0.000
71	A	69	ASP	-1	-0.799	-0.858	27.969	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.047	0.025	26.817	0.005	0.005	0.000	0.000	0.000	0.000
73	A	71	LYS	1	0.841	0.912	28.754	0.119	0.119	0.000	0.000	0.000	0.000
74	A	72	LYS	1	0.844	0.921	26.513	0.093	0.093	0.000	0.000	0.000	0.000
75	A	73	GLU	-1	-0.804	-0.888	27.095	-0.128	-0.128	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.025	0.019	23.836	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	75	PRO	0	0.056	0.029	24.728	0.003	0.003	0.000	0.000	0.000	0.000
78	A	76	LEU	0	0.023	-0.020	23.532	0.022	0.022	0.000	0.000	0.000	0.000
79	A	77	GLN	0	0.021	0.024	26.348	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	78	PHE	0	-0.046	-0.042	25.072	0.016	0.016	0.000	0.000	0.000	0.000
81	A	79	LYS	1	0.974	1.004	30.138	0.104	0.104	0.000	0.000	0.000	0.000
82	A	80	PHE	0	0.012	0.005	30.494	0.004	0.004	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.894	0.943	32.689	0.104	0.104	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.044	0.027	35.818	0.000	0.000	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.824	0.909	35.552	0.057	0.057	0.000	0.000	0.000	0.000
86	A	84	PHE	0	-0.056	-0.035	36.983	0.005	0.005	0.000	0.000	0.000	0.000
87	A	85	PHE	0	0.070	0.024	41.198	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	86	PRO	0	-0.063	-0.020	43.413	0.003	0.003	0.000	0.000	0.000	0.000
89	A	87	GLU	-1	-0.791	-0.893	45.337	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	88	ASP	-1	-0.744	-0.861	47.951	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	89	VAL	0	-0.028	-0.030	46.392	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	90	SER	0	-0.028	-0.009	46.735	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.965	-0.978	47.797	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.772	-0.871	43.644	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	93	LEU	0	-0.105	-0.050	41.572	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	94	ILE	0	0.017	0.029	41.012	0.000	0.000	0.000	0.000	0.000	0.000
97	A	95	GLN	0	-0.046	-0.041	36.283	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	96	GLU	-1	-0.809	-0.905	39.719	-0.081	-0.081	0.000	0.000	0.000	0.000
99	A	97	ILE	0	-0.078	-0.031	34.477	0.000	0.000	0.000	0.000	0.000	0.000
100	A	98	THR	0	-0.060	-0.075	37.907	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	99	GLN	0	0.042	0.007	38.801	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	100	ARG	1	0.914	0.938	36.850	0.105	0.105	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.076	-0.042	35.051	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	102	PHE	0	0.020	0.001	39.693	0.001	0.001	0.000	0.000	0.000	0.000
105	A	103	PHE	0	0.095	0.055	42.364	0.001	0.001	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.076	-0.045	40.334	0.002	0.002	0.000	0.000	0.000	0.000
107	A	105	GLN	0	0.028	0.010	39.546	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	106	VAL	0	0.013	0.004	42.913	0.002	0.002	0.000	0.000	0.000	0.000
109	A	107	LYS	1	0.907	0.969	46.242	0.072	0.072	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.968	-0.977	42.295	-0.082	-0.082	0.000	0.000	0.000	0.000
111	A	109	ALA	0	0.046	0.016	46.260	0.002	0.002	0.000	0.000	0.000	0.000
112	A	110	ILE	0	0.009	0.006	47.830	0.003	0.003	0.000	0.000	0.000	0.000
113	A	111	LEU	0	-0.030	-0.017	48.950	0.002	0.002	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.068	-0.036	45.856	0.000	0.000	0.000	0.000	0.000	0.000
115	A	113	ASP	-1	-0.821	-0.910	50.364	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-0.970	-0.974	46.533	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.067	-0.029	48.342	0.002	0.002	0.000	0.000	0.000	0.000
118	A	116	TYR	0	0.025	-0.008	52.359	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	117	CYS	0	0.015	0.005	55.603	0.000	0.000	0.000	0.000	0.000	0.000
120	A	118	PRO	0	-0.010	0.022	57.595	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	PRO	0	0.067	0.009	60.423	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	120	GLU	-1	-0.781	-0.850	61.535	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	121	THR	0	0.039	0.016	57.817	0.000	0.000	0.000	0.000	0.000	0.000
124	A	122	ALA	0	0.013	0.002	57.223	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	123	VAL	0	-0.017	-0.008	57.388	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	124	LEU	0	0.024	0.031	58.453	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	125	LEU	0	0.024	0.026	53.190	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	126	ALA	0	0.031	0.008	54.240	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	127	SER	0	-0.031	-0.025	54.740	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	128	TYR	0	0.080	0.025	53.092	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.067	-0.034	50.592	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	130	VAL	0	-0.038	-0.024	50.965	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	131	GLN	0	0.012	0.001	53.268	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	132	ALA	0	-0.007	0.000	48.132	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	133	LYS	1	0.736	0.867	48.152	0.069	0.069	0.000	0.000	0.000	0.000
136	A	134	TYR	0	-0.042	-0.054	49.262	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	135	GLY	0	-0.047	-0.001	52.086	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	136	ASP	-1	-0.796	-0.887	52.914	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	137	TYR	0	-0.020	0.003	56.564	0.000	0.000	0.000	0.000	0.000	0.000
140	A	138	ASN	0	0.030	-0.004	58.515	0.002	0.002	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.896	0.923	60.437	0.041	0.041	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.873	-0.906	61.671	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	141	ILE	0	-0.091	-0.041	55.611	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	142	HIS	0	-0.002	0.002	54.799	0.000	0.000	0.000	0.000	0.000	0.000
145	A	143	LYS	1	0.947	0.982	59.379	0.054	0.054	0.000	0.000	0.000	0.000
146	A	144	PRO	0	0.076	0.023	61.352	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	145	GLY	0	0.052	0.022	61.459	0.000	0.000	0.000	0.000	0.000	0.000
148	A	146	TYR	0	-0.090	-0.063	56.442	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	147	LEU	0	0.004	0.006	55.935	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.020	0.026	56.690	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	149	ASN	0	-0.079	-0.039	52.966	0.001	0.001	0.000	0.000	0.000	0.000
152	A	150	ASP	-1	-0.775	-0.860	51.138	-0.072	-0.072	0.000	0.000	0.000	0.000
153	A	151	ARG	1	0.828	0.914	48.047	0.066	0.066	0.000	0.000	0.000	0.000
154	A	152	LEU	0	-0.003	-0.009	51.729	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	153	LEU	0	0.013	0.001	54.294	0.001	0.001	0.000	0.000	0.000	0.000
156	A	154	PRO	0	0.003	0.011	54.541	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	155	GLN	0	-0.033	-0.026	54.616	0.000	0.000	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.967	0.980	57.046	0.040	0.040	0.000	0.000	0.000	0.000
159	A	157	VAL	0	-0.039	-0.018	59.233	0.002	0.002	0.000	0.000	0.000	0.000
160	A	158	LEU	0	-0.048	-0.017	57.435	0.001	0.001	0.000	0.000	0.000	0.000
161	A	159	GLU	-1	-0.909	-0.949	58.938	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	160	GLN	0	-0.058	-0.015	62.985	0.001	0.001	0.000	0.000	0.000	0.000
163	A	161	HIS	0	0.031	0.041	65.940	0.000	0.000	0.000	0.000	0.000	0.000
164	A	162	LYS	1	0.879	0.908	67.706	0.030	0.030	0.000	0.000	0.000	0.000
165	A	163	LEU	0	-0.025	-0.004	66.420	0.001	0.001	0.000	0.000	0.000	0.000
166	A	164	THR	0	-0.028	-0.041	66.364	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	165	LYS	1	0.829	0.890	57.919	0.052	0.052	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.796	-0.886	62.465	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	167	GLN	0	0.070	0.043	64.364	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	TRP	0	0.002	-0.016	61.659	0.000	0.000	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.825	-0.912	59.379	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.924	-0.953	61.826	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	171	ARG	1	0.748	0.832	64.021	0.036	0.036	0.000	0.000	0.000	0.000
174	A	172	ILE	0	-0.003	-0.008	57.736	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	GLN	0	-0.019	-0.005	60.634	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	174	ASN	0	-0.033	-0.026	61.868	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	TRP	0	0.031	0.016	60.739	0.001	0.001	0.000	0.000	0.000	0.000
178	A	176	HIS	0	0.002	0.010	55.996	0.000	0.000	0.000	0.000	0.000	0.000
179	A	177	GLU	-1	-0.879	-0.925	59.663	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.980	-0.988	62.313	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	179	HIS	0	-0.054	-0.018	57.147	0.001	0.001	0.000	0.000	0.000	0.000
182	A	180	ARG	1	0.807	0.883	57.748	0.041	0.041	0.000	0.000	0.000	0.000
183	A	181	GLY	0	-0.007	-0.006	57.321	0.002	0.002	0.000	0.000	0.000	0.000
184	A	182	MET	0	-0.058	-0.002	53.533	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	183	LEU	0	0.032	0.022	49.500	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	184	ARG	1	0.877	0.938	47.374	0.073	0.073	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.864	-0.946	44.579	-0.073	-0.073	0.000	0.000	0.000	0.000
188	A	186	ASP	-1	-0.839	-0.925	47.151	-0.053	-0.053	0.000	0.000	0.000	0.000
189	A	187	SER	0	-0.021	-0.028	50.388	0.002	0.002	0.000	0.000	0.000	0.000
190	A	188	MET	0	-0.068	-0.034	44.362	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	189	MET	0	0.029	0.012	46.893	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	GLU	-1	-0.793	-0.865	49.427	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	191	TYR	0	-0.002	-0.005	49.955	0.001	0.001	0.000	0.000	0.000	0.000
194	A	192	LEU	0	-0.057	-0.040	45.424	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	LYS	1	0.825	0.899	50.032	0.043	0.043	0.000	0.000	0.000	0.000
196	A	194	ILE	0	0.019	0.021	52.813	0.002	0.002	0.000	0.000	0.000	0.000
197	A	195	ALA	0	-0.039	-0.037	50.765	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	GLN	0	-0.038	-0.049	50.351	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	197	ASP	-1	-0.876	-0.928	51.959	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	198	LEU	0	-0.102	-0.047	53.472	0.002	0.002	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.851	-0.936	54.692	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	200	MET	0	-0.098	-0.032	53.090	0.000	0.000	0.000	0.000	0.000	0.000
203	A	201	TYR	0	0.038	0.038	47.309	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	202	GLY	0	-0.017	-0.005	47.030	0.002	0.002	0.000	0.000	0.000	0.000
205	A	203	VAL	0	-0.025	0.006	47.888	0.002	0.002	0.000	0.000	0.000	0.000
206	A	204	ASN	0	-0.120	-0.067	43.986	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	205	TYR	0	0.051	0.005	47.270	0.002	0.002	0.000	0.000	0.000	0.000
208	A	206	PHE	0	-0.088	-0.064	44.364	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	207	GLU	-1	-0.780	-0.871	49.897	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	208	ILE	0	-0.117	-0.057	51.566	0.001	0.001	0.000	0.000	0.000	0.000
211	A	209	LYS	1	0.874	0.934	53.960	0.020	0.020	0.000	0.000	0.000	0.000
212	A	210	ASN	0	0.051	0.022	56.547	0.001	0.001	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.934	0.940	59.145	0.010	0.010	0.000	0.000	0.000	0.000
214	A	212	LYS	1	0.951	0.979	60.917	0.011	0.011	0.000	0.000	0.000	0.000
215	A	213	GLY	0	0.039	0.038	60.650	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	THR	0	-0.002	0.000	61.514	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.846	-0.918	57.769	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	216	LEU	0	-0.048	-0.013	57.439	0.001	0.001	0.000	0.000	0.000	0.000
219	A	217	TRP	0	0.073	0.021	51.996	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	218	LEU	0	-0.075	-0.036	49.119	0.002	0.002	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.060	0.038	50.937	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	220	VAL	0	-0.080	-0.056	45.570	0.002	0.002	0.000	0.000	0.000	0.000
223	A	221	ASP	-1	-0.699	-0.843	47.330	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	222	ALA	0	0.033	0.013	46.376	0.002	0.002	0.000	0.000	0.000	0.000
225	A	223	LEU	0	0.028	-0.003	47.347	0.002	0.002	0.000	0.000	0.000	0.000
226	A	224	GLY	0	-0.018	-0.022	50.272	0.003	0.003	0.000	0.000	0.000	0.000
227	A	225	LEU	0	-0.083	-0.035	48.590	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	226	ASN	0	0.020	0.021	52.095	0.003	0.003	0.000	0.000	0.000	0.000
229	A	227	ILE	0	-0.053	-0.040	54.348	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	TYR	0	0.061	0.031	54.020	0.001	0.001	0.000	0.000	0.000	0.000
231	A	229	GLU	-1	-0.726	-0.854	58.620	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	230	HIS	0	-0.087	-0.076	56.362	0.000	0.000	0.000	0.000	0.000	0.000
233	A	231	ASP	-1	-0.907	-0.945	59.595	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	232	ASP	-1	-0.807	-0.896	61.162	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	233	LYS	1	0.795	0.907	52.469	0.036	0.036	0.000	0.000	0.000	0.000
236	A	234	LEU	0	-0.022	0.004	56.781	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	235	THR	0	0.043	0.025	59.002	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	PRO	0	-0.077	-0.029	57.147	0.001	0.001	0.000	0.000	0.000	0.000
239	A	237	LYS	1	0.784	0.873	59.648	0.018	0.018	0.000	0.000	0.000	0.000
240	A	238	ILE	0	-0.058	-0.046	59.302	0.002	0.002	0.000	0.000	0.000	0.000
241	A	239	GLY	0	0.069	0.040	56.934	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	240	PHE	0	-0.057	-0.035	54.194	0.002	0.002	0.000	0.000	0.000	0.000
243	A	241	PRO	0	0.110	0.065	53.322	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	242	TRP	0	0.005	-0.006	47.133	0.003	0.003	0.000	0.000	0.000	0.000
245	A	243	SER	0	-0.031	-0.008	50.677	0.001	0.001	0.000	0.000	0.000	0.000
246	A	244	GLU	-1	-0.931	-0.968	52.814	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	245	ILE	0	-0.028	0.004	49.799	0.002	0.002	0.000	0.000	0.000	0.000
248	A	246	ARG	1	0.901	0.957	50.738	0.000	0.000	0.000	0.000	0.000	0.000
249	A	247	ASN	0	-0.002	-0.028	46.648	0.001	0.001	0.000	0.000	0.000	0.000
250	A	248	ILE	0	0.045	0.043	46.935	0.000	0.000	0.000	0.000	0.000	0.000
251	A	249	SER	0	-0.058	-0.024	45.977	0.001	0.001	0.000	0.000	0.000	0.000
252	A	250	PHE	0	-0.015	-0.013	42.235	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	251	ASN	0	0.007	0.001	45.988	0.001	0.001	0.000	0.000	0.000	0.000
254	A	252	ASP	-1	-0.824	-0.891	46.768	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	253	LYS	1	0.844	0.909	47.450	0.012	0.012	0.000	0.000	0.000	0.000
256	A	254	LYS	1	0.926	0.987	49.984	0.004	0.004	0.000	0.000	0.000	0.000
257	A	255	PHE	0	0.010	-0.005	45.820	0.001	0.001	0.000	0.000	0.000	0.000
258	A	256	VAL	0	-0.063	-0.044	50.474	0.001	0.001	0.000	0.000	0.000	0.000
259	A	257	ILE	0	0.028	0.011	50.960	0.000	0.000	0.000	0.000	0.000	0.000
260	A	258	LYS	1	0.941	0.977	50.341	0.003	0.003	0.000	0.000	0.000	0.000
261	A	259	PRO	0	0.107	0.072	53.190	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	260	ILE	0	-0.015	-0.011	52.383	0.002	0.002	0.000	0.000	0.000	0.000
263	A	261	ASP	-1	-0.782	-0.882	55.320	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	262	LYS	1	0.773	0.865	55.970	0.001	0.001	0.000	0.000	0.000	0.000
265	A	263	LYS	1	0.892	0.930	60.064	0.004	0.004	0.000	0.000	0.000	0.000
266	A	264	ALA	0	-0.019	0.014	60.374	0.000	0.000	0.000	0.000	0.000	0.000
267	A	265	PRO	0	0.014	0.001	60.774	0.001	0.001	0.000	0.000	0.000	0.000
268	A	266	ASP	-1	-0.883	-0.949	55.933	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	267	PHE	0	-0.007	0.007	55.609	0.000	0.000	0.000	0.000	0.000	0.000
270	A	268	VAL	0	-0.086	-0.051	55.198	0.000	0.000	0.000	0.000	0.000	0.000
271	A	269	PHE	0	0.025	0.016	50.013	0.000	0.000	0.000	0.000	0.000	0.000
272	A	270	TYR	0	0.005	-0.008	52.817	0.001	0.001	0.000	0.000	0.000	0.000
273	A	271	ALA	0	0.069	0.044	49.130	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	272	PRO	0	0.060	0.034	49.479	0.001	0.001	0.000	0.000	0.000	0.000
275	A	273	ARG	1	0.955	0.967	45.254	0.032	0.032	0.000	0.000	0.000	0.000
276	A	274	LEU	0	0.084	0.042	40.549	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	275	ARG	1	0.817	0.899	37.781	0.053	0.053	0.000	0.000	0.000	0.000
278	A	276	ILE	0	0.028	0.013	40.824	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	277	ASN	0	0.056	0.020	43.487	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	278	LYS	1	0.943	0.969	36.615	0.029	0.029	0.000	0.000	0.000	0.000
281	A	279	ARG	1	0.896	0.965	39.346	0.052	0.052	0.000	0.000	0.000	0.000
282	A	280	ILE	0	0.055	0.040	40.650	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	281	LEU	0	0.030	0.021	41.108	0.000	0.000	0.000	0.000	0.000	0.000
284	A	282	ALA	0	-0.043	-0.033	37.676	0.001	0.001	0.000	0.000	0.000	0.000
285	A	283	LEU	0	-0.009	0.004	39.610	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	284	CYS	0	-0.018	0.010	41.855	0.000	0.000	0.000	0.000	0.000	0.000
287	A	285	MET	0	-0.036	-0.025	37.454	0.001	0.001	0.000	0.000	0.000	0.000
288	A	286	GLY	0	-0.004	-0.001	39.397	0.001	0.001	0.000	0.000	0.000	0.000
289	A	287	ASN	0	0.013	-0.011	40.207	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	288	HIS	0	0.023	0.027	43.547	0.000	0.000	0.000	0.000	0.000	0.000
291	A	289	GLU	-1	-0.907	-0.942	37.743	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	290	LEU	0	-0.024	-0.019	38.716	0.001	0.001	0.000	0.000	0.000	0.000
293	A	291	TYR	0	0.045	0.022	42.450	0.001	0.001	0.000	0.000	0.000	0.000
294	A	292	MET	0	-0.041	-0.019	44.717	0.002	0.002	0.000	0.000	0.000	0.000
295	A	293	ARG	1	0.815	0.895	36.296	0.035	0.035	0.000	0.000	0.000	0.000
296	A	294	ARG	1	0.776	0.877	43.517	0.036	0.036	0.000	0.000	0.000	0.000
297	A	295	ARG	1	0.813	0.902	45.932	0.023	0.023	0.000	0.000	0.000	0.000
298	A	296	LYS	1	0.861	0.936	44.458	0.010	0.010	0.000	0.000	0.000	0.000
299	A	297	PRO	0	0.038	0.040	44.326	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:-1:GLY)