FMO DATABASE

FMODB ID: M93GZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4524679.032401
FMO2-HF: Nuclear repulsion	4401385.920264
FMO2-HF: Total energy	-123293.112137
FMO2-MP2: Total energy	-123654.972302

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.
0.285	3.033	-0.024	-1.617	-1.108	0.006

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 : 0.060 / q_NPA : 0.030

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	0.008	0.014	3.791	-0.613	2.135	-0.024	-1.617	-1.108	0.006
4	A	2	PRO	0	0.000	0.006	7.294	-0.027	-0.027	0.000	0.000	0.000	0.000
5	A	3	LYS	1	0.964	0.966	10.014	0.598	0.598	0.000	0.000	0.000	0.000
6	A	4	PRO	0	0.013	0.022	13.267	0.073	0.073	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.025	-0.013	15.178	0.056	0.056	0.000	0.000	0.000	0.000
8	A	6	ASN	0	0.042	0.024	18.666	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.056	-0.026	21.261	0.037	0.037	0.000	0.000	0.000	0.000
10	A	8	ARG	1	1.008	1.007	23.604	0.178	0.178	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.058	-0.028	25.938	0.017	0.017	0.000	0.000	0.000	0.000
12	A	10	THR	0	0.013	0.016	28.591	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.002	-0.006	31.986	0.009	0.009	0.000	0.000	0.000	0.000
14	A	12	MET	0	-0.037	-0.026	34.242	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	13	ASP	-1	-0.842	-0.902	36.579	-0.122	-0.122	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.024	0.027	32.416	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.914	-0.968	30.344	-0.174	-0.174	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.040	-0.017	26.042	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	17	GLU	-1	-0.910	-0.960	23.743	-0.266	-0.266	0.000	0.000	0.000	0.000
20	A	18	PHE	0	-0.015	-0.011	20.046	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	19	ALA	0	0.038	0.017	15.646	0.007	0.007	0.000	0.000	0.000	0.000
22	A	20	ILE	0	-0.055	-0.025	16.826	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	21	GLN	0	0.038	0.009	11.695	0.029	0.029	0.000	0.000	0.000	0.000
24	A	22	PRO	0	0.018	0.005	14.228	0.062	0.062	0.000	0.000	0.000	0.000
25	A	23	ASN	0	-0.016	-0.024	13.279	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	24	THR	0	0.035	0.031	16.218	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	25	THR	0	-0.023	-0.023	17.998	0.022	0.022	0.000	0.000	0.000	0.000
28	A	26	GLY	0	0.060	0.012	21.309	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.866	0.916	23.621	0.110	0.110	0.000	0.000	0.000	0.000
30	A	28	GLN	0	0.056	0.040	16.357	0.014	0.014	0.000	0.000	0.000	0.000
31	A	29	LEU	0	0.024	0.023	21.344	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	30	PHE	0	-0.017	-0.016	22.589	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	31	ASP	-1	-0.795	-0.893	23.055	-0.144	-0.144	0.000	0.000	0.000	0.000
34	A	32	GLN	0	-0.035	-0.006	20.042	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	33	VAL	0	0.007	0.012	23.382	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	34	VAL	0	0.015	0.009	26.561	0.006	0.006	0.000	0.000	0.000	0.000
37	A	35	LYS	1	0.900	0.948	21.093	0.292	0.292	0.000	0.000	0.000	0.000
38	A	36	THR	0	-0.062	-0.040	24.957	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	37	VAL	0	-0.021	-0.003	27.150	0.003	0.003	0.000	0.000	0.000	0.000
40	A	38	GLY	0	0.035	0.026	29.959	0.010	0.010	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.031	0.009	31.592	0.010	0.010	0.000	0.000	0.000	0.000
42	A	40	ARG	1	0.985	0.966	31.649	0.094	0.094	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.784	-0.861	33.693	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.008	-0.032	30.383	0.000	0.000	0.000	0.000	0.000	0.000
45	A	43	TRP	0	-0.012	-0.009	33.451	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	44	PHE	0	0.063	0.046	35.674	0.003	0.003	0.000	0.000	0.000	0.000
47	A	45	PHE	0	0.001	0.022	33.646	0.000	0.000	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.034	-0.024	32.099	0.002	0.002	0.000	0.000	0.000	0.000
49	A	47	LEU	0	-0.013	-0.008	27.003	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.027	-0.021	31.183	0.006	0.006	0.000	0.000	0.000	0.000
51	A	49	TYR	0	0.006	-0.005	30.413	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	50	VAL	0	0.037	0.035	32.524	0.010	0.010	0.000	0.000	0.000	0.000
53	A	51	ASP	-1	-0.838	-0.913	32.489	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	52	SER	0	-0.035	-0.073	32.566	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.867	0.932	34.273	0.051	0.051	0.000	0.000	0.000	0.000
56	A	54	GLY	0	0.047	0.041	36.744	0.003	0.003	0.000	0.000	0.000	0.000
57	A	55	TYR	0	-0.019	-0.032	37.685	0.003	0.003	0.000	0.000	0.000	0.000
58	A	56	SER	0	0.061	0.017	36.718	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	57	THR	0	-0.109	-0.046	33.615	0.010	0.010	0.000	0.000	0.000	0.000
60	A	58	TRP	0	0.023	0.020	33.879	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	59	LEU	0	-0.017	-0.003	26.002	0.006	0.006	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.904	0.954	29.028	0.060	0.060	0.000	0.000	0.000	0.000
63	A	61	LEU	0	0.081	0.046	26.740	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	62	ASN	0	0.021	0.013	25.291	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	63	LYS	1	0.904	0.959	24.801	0.061	0.061	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.956	0.982	19.003	0.025	0.025	0.000	0.000	0.000	0.000
67	A	65	VAL	0	0.083	0.032	21.423	0.017	0.017	0.000	0.000	0.000	0.000
68	A	66	THR	0	-0.001	0.010	19.753	0.013	0.013	0.000	0.000	0.000	0.000
69	A	67	GLN	0	-0.060	-0.027	21.892	0.018	0.018	0.000	0.000	0.000	0.000
70	A	68	GLN	0	-0.057	-0.063	24.990	0.021	0.021	0.000	0.000	0.000	0.000
71	A	69	ASP	-1	-0.859	-0.894	27.980	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.032	0.022	27.011	0.004	0.004	0.000	0.000	0.000	0.000
73	A	71	LYS	1	0.954	0.987	28.752	0.107	0.107	0.000	0.000	0.000	0.000
74	A	72	LYS	1	0.937	0.962	25.569	0.096	0.096	0.000	0.000	0.000	0.000
75	A	73	GLU	-1	-0.897	-0.960	27.123	-0.134	-0.134	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.040	0.006	23.230	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	75	PRO	0	0.027	0.015	24.775	0.004	0.004	0.000	0.000	0.000	0.000
78	A	76	LEU	0	0.027	-0.013	23.082	0.020	0.020	0.000	0.000	0.000	0.000
79	A	77	GLN	0	0.009	0.017	26.351	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	78	PHE	0	-0.047	-0.038	25.143	0.015	0.015	0.000	0.000	0.000	0.000
81	A	79	LYS	1	0.965	0.999	30.144	0.106	0.106	0.000	0.000	0.000	0.000
82	A	80	PHE	0	0.018	0.010	30.417	0.003	0.003	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.897	0.942	32.698	0.113	0.113	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.054	0.032	35.826	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.821	0.908	35.660	0.070	0.070	0.000	0.000	0.000	0.000
86	A	84	PHE	0	-0.079	-0.038	37.280	0.005	0.005	0.000	0.000	0.000	0.000
87	A	85	PHE	0	0.068	0.021	41.205	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	86	PRO	0	-0.070	-0.019	43.359	0.002	0.002	0.000	0.000	0.000	0.000
89	A	87	GLU	-1	-0.812	-0.895	45.346	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	88	ASP	-1	-0.764	-0.888	48.006	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	89	VAL	0	-0.027	-0.028	46.165	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	90	SER	0	-0.019	0.003	46.748	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.956	-0.973	47.810	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.810	-0.879	43.717	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	93	LEU	0	-0.096	-0.045	41.579	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	94	ILE	0	0.032	0.037	40.987	0.001	0.001	0.000	0.000	0.000	0.000
97	A	95	GLN	0	-0.066	-0.044	36.580	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	96	GLU	-1	-0.785	-0.903	39.735	-0.091	-0.091	0.000	0.000	0.000	0.000
99	A	97	ILE	0	-0.077	-0.025	34.571	0.001	0.001	0.000	0.000	0.000	0.000
100	A	98	THR	0	-0.027	-0.052	37.736	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	99	GLN	0	0.048	0.006	38.815	0.001	0.001	0.000	0.000	0.000	0.000
102	A	100	ARG	1	0.930	0.953	37.027	0.117	0.117	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.090	-0.049	35.125	0.000	0.000	0.000	0.000	0.000	0.000
104	A	102	PHE	0	0.016	0.000	39.705	0.002	0.002	0.000	0.000	0.000	0.000
105	A	103	PHE	0	0.079	0.052	42.376	0.002	0.002	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.059	-0.040	40.552	0.003	0.003	0.000	0.000	0.000	0.000
107	A	105	GLN	0	0.014	0.008	39.733	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	106	VAL	0	0.013	0.004	42.924	0.002	0.002	0.000	0.000	0.000	0.000
109	A	107	LYS	1	0.942	0.989	46.313	0.080	0.080	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-1.001	-0.995	42.614	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	109	ALA	0	0.042	0.013	46.325	0.002	0.002	0.000	0.000	0.000	0.000
112	A	110	ILE	0	0.023	0.014	47.839	0.003	0.003	0.000	0.000	0.000	0.000
113	A	111	LEU	0	-0.049	-0.030	48.993	0.002	0.002	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.079	-0.039	45.969	0.001	0.001	0.000	0.000	0.000	0.000
115	A	113	ASP	-1	-0.843	-0.928	50.371	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-1.011	-1.003	46.605	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.060	-0.026	48.482	0.002	0.002	0.000	0.000	0.000	0.000
118	A	116	TYR	0	0.027	-0.013	52.367	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	117	CYS	0	0.005	-0.001	55.624	0.000	0.000	0.000	0.000	0.000	0.000
120	A	118	PRO	0	-0.005	0.022	57.604	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	PRO	0	0.062	0.014	60.433	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	120	GLU	-1	-0.797	-0.878	61.546	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	121	THR	0	0.036	0.015	57.772	0.000	0.000	0.000	0.000	0.000	0.000
124	A	122	ALA	0	0.008	0.002	57.231	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	123	VAL	0	-0.005	-0.005	57.400	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	124	LEU	0	0.009	0.026	58.343	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	125	LEU	0	0.031	0.020	53.177	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	126	ALA	0	0.032	0.006	54.253	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	127	SER	0	-0.037	-0.017	54.754	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	128	TYR	0	0.087	0.028	53.081	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.064	-0.029	50.574	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	130	VAL	0	-0.044	-0.029	50.980	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	131	GLN	0	0.022	0.005	53.251	0.000	0.000	0.000	0.000	0.000	0.000
134	A	132	ALA	0	-0.004	0.003	48.128	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	133	LYS	1	0.772	0.882	48.212	0.074	0.074	0.000	0.000	0.000	0.000
136	A	134	TYR	0	-0.101	-0.093	49.278	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	135	GLY	0	-0.048	0.000	52.102	0.000	0.000	0.000	0.000	0.000	0.000
138	A	136	ASP	-1	-0.800	-0.894	52.931	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	137	TYR	0	-0.007	0.002	56.582	0.000	0.000	0.000	0.000	0.000	0.000
140	A	138	ASN	0	0.014	-0.011	58.722	0.002	0.002	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.939	0.975	60.461	0.044	0.044	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.915	-0.954	61.706	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	141	ILE	0	-0.085	-0.035	55.746	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	142	HIS	0	-0.005	-0.005	54.897	0.001	0.001	0.000	0.000	0.000	0.000
145	A	143	LYS	1	0.962	0.987	59.395	0.056	0.056	0.000	0.000	0.000	0.000
146	A	144	PRO	0	0.070	0.021	61.367	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	145	GLY	0	0.048	0.020	61.473	0.000	0.000	0.000	0.000	0.000	0.000
148	A	146	TYR	0	-0.089	-0.052	56.560	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	147	LEU	0	0.020	0.012	55.788	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.008	0.023	56.703	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	ASN	0	-0.053	-0.032	52.885	0.002	0.002	0.000	0.000	0.000	0.000
152	A	150	ASP	-1	-0.794	-0.863	51.580	-0.075	-0.075	0.000	0.000	0.000	0.000
153	A	151	ARG	1	0.901	0.954	48.143	0.070	0.070	0.000	0.000	0.000	0.000
154	A	152	LEU	0	-0.006	-0.011	51.741	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	153	LEU	0	0.019	0.001	54.306	0.001	0.001	0.000	0.000	0.000	0.000
156	A	154	PRO	0	0.010	0.017	54.554	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	155	GLN	0	-0.010	0.001	54.497	0.000	0.000	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.979	0.989	57.054	0.042	0.042	0.000	0.000	0.000	0.000
159	A	157	VAL	0	-0.019	-0.006	58.970	0.002	0.002	0.000	0.000	0.000	0.000
160	A	158	LEU	0	-0.071	-0.032	57.507	0.001	0.001	0.000	0.000	0.000	0.000
161	A	159	GLU	-1	-0.931	-0.967	59.130	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	160	GLN	0	-0.046	-0.012	62.993	0.001	0.001	0.000	0.000	0.000	0.000
163	A	161	HIS	0	0.028	0.046	65.948	0.000	0.000	0.000	0.000	0.000	0.000
164	A	162	LYS	1	0.870	0.901	67.715	0.032	0.032	0.000	0.000	0.000	0.000
165	A	163	LEU	0	-0.025	-0.006	66.093	0.001	0.001	0.000	0.000	0.000	0.000
166	A	164	THR	0	-0.025	-0.036	66.374	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	165	LYS	1	0.839	0.901	58.198	0.054	0.054	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.822	-0.893	62.476	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	167	GLN	0	0.075	0.044	64.377	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	TRP	0	0.003	-0.013	61.608	0.000	0.000	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.832	-0.922	59.426	-0.053	-0.053	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.931	-0.958	61.839	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	171	ARG	1	0.778	0.867	64.114	0.040	0.040	0.000	0.000	0.000	0.000
174	A	172	ILE	0	-0.015	-0.012	57.746	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	GLN	0	-0.044	-0.023	60.648	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	174	ASN	0	-0.005	-0.009	61.883	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	TRP	0	0.030	0.013	60.681	0.000	0.000	0.000	0.000	0.000	0.000
178	A	176	HIS	0	-0.013	-0.001	56.142	0.001	0.001	0.000	0.000	0.000	0.000
179	A	177	GLU	-1	-0.944	-0.978	59.678	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.990	-0.995	62.329	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	179	HIS	0	-0.044	-0.011	57.131	0.000	0.000	0.000	0.000	0.000	0.000
182	A	180	ARG	1	0.886	0.942	57.766	0.045	0.045	0.000	0.000	0.000	0.000
183	A	181	GLY	0	-0.026	-0.012	57.339	0.002	0.002	0.000	0.000	0.000	0.000
184	A	182	MET	0	-0.047	0.005	53.594	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	183	LEU	0	0.034	0.022	49.360	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	184	ARG	1	0.921	0.963	47.464	0.080	0.080	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.881	-0.948	44.470	-0.082	-0.082	0.000	0.000	0.000	0.000
188	A	186	ASP	-1	-0.850	-0.926	47.167	-0.062	-0.062	0.000	0.000	0.000	0.000
189	A	187	SER	0	-0.026	-0.029	50.405	0.002	0.002	0.000	0.000	0.000	0.000
190	A	188	MET	0	-0.067	-0.037	44.283	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	189	MET	0	0.032	0.014	47.021	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	GLU	-1	-0.868	-0.924	49.442	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	191	TYR	0	-0.008	-0.005	49.893	0.001	0.001	0.000	0.000	0.000	0.000
194	A	192	LEU	0	-0.053	-0.037	45.594	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	LYS	1	0.886	0.951	50.044	0.051	0.051	0.000	0.000	0.000	0.000
196	A	194	ILE	0	0.021	0.024	52.825	0.002	0.002	0.000	0.000	0.000	0.000
197	A	195	ALA	0	-0.044	-0.039	50.750	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	GLN	0	-0.024	-0.044	50.428	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	197	ASP	-1	-0.881	-0.929	51.970	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	198	LEU	0	-0.104	-0.049	53.602	0.002	0.002	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.865	-0.942	54.700	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	200	MET	0	-0.109	-0.031	52.856	0.000	0.000	0.000	0.000	0.000	0.000
203	A	201	TYR	0	0.020	0.036	47.416	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	202	GLY	0	-0.012	-0.003	47.036	0.001	0.001	0.000	0.000	0.000	0.000
205	A	203	VAL	0	-0.014	0.011	47.894	0.001	0.001	0.000	0.000	0.000	0.000
206	A	204	ASN	0	-0.123	-0.077	44.152	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	205	TYR	0	0.053	0.011	47.274	0.002	0.002	0.000	0.000	0.000	0.000
208	A	206	PHE	0	-0.108	-0.072	44.390	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	207	GLU	-1	-0.786	-0.879	49.898	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	208	ILE	0	-0.119	-0.053	51.608	0.001	0.001	0.000	0.000	0.000	0.000
211	A	209	LYS	1	0.990	1.008	53.959	0.022	0.022	0.000	0.000	0.000	0.000
212	A	210	ASN	0	0.062	0.029	56.545	0.001	0.001	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.888	0.918	59.142	0.014	0.014	0.000	0.000	0.000	0.000
214	A	212	LYS	1	0.950	0.977	60.913	0.014	0.014	0.000	0.000	0.000	0.000
215	A	213	GLY	0	0.023	0.033	60.648	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	THR	0	-0.003	-0.001	61.511	0.000	0.000	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.939	-0.983	58.383	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	216	LEU	0	-0.040	-0.016	57.420	0.001	0.001	0.000	0.000	0.000	0.000
219	A	217	TRP	0	0.033	0.016	51.877	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	218	LEU	0	-0.069	-0.040	49.264	0.001	0.001	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.063	0.038	50.938	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	220	VAL	0	-0.075	-0.053	45.694	0.002	0.002	0.000	0.000	0.000	0.000
223	A	221	ASP	-1	-0.699	-0.839	47.326	-0.041	-0.041	0.000	0.000	0.000	0.000
224	A	222	ALA	0	0.033	0.012	46.395	0.002	0.002	0.000	0.000	0.000	0.000
225	A	223	LEU	0	0.023	-0.005	47.354	0.002	0.002	0.000	0.000	0.000	0.000
226	A	224	GLY	0	-0.031	-0.033	50.321	0.003	0.003	0.000	0.000	0.000	0.000
227	A	225	LEU	0	-0.073	-0.032	48.528	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	226	ASN	0	0.046	0.036	52.098	0.003	0.003	0.000	0.000	0.000	0.000
229	A	227	ILE	0	-0.064	-0.046	54.350	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	TYR	0	0.055	0.030	54.091	0.000	0.000	0.000	0.000	0.000	0.000
231	A	229	GLU	-1	-0.843	-0.938	58.622	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	230	HIS	0	-0.102	-0.075	56.504	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	231	ASP	-1	-0.904	-0.950	59.597	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	232	ASP	-1	-0.812	-0.892	61.216	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	233	LYS	1	0.862	0.925	52.817	0.040	0.040	0.000	0.000	0.000	0.000
236	A	234	LEU	0	-0.019	0.009	56.786	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	235	THR	0	0.047	0.024	59.008	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	PRO	0	-0.083	-0.031	57.194	0.001	0.001	0.000	0.000	0.000	0.000
239	A	237	LYS	1	0.935	0.975	59.652	0.022	0.022	0.000	0.000	0.000	0.000
240	A	238	ILE	0	-0.071	-0.052	59.288	0.002	0.002	0.000	0.000	0.000	0.000
241	A	239	GLY	0	0.071	0.041	56.938	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	240	PHE	0	-0.064	-0.036	54.110	0.002	0.002	0.000	0.000	0.000	0.000
243	A	241	PRO	0	0.110	0.062	53.325	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	242	TRP	0	0.008	0.004	47.042	0.003	0.003	0.000	0.000	0.000	0.000
245	A	243	SER	0	-0.041	-0.017	50.680	0.001	0.001	0.000	0.000	0.000	0.000
246	A	244	GLU	-1	-0.942	-0.973	52.818	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	245	ILE	0	-0.037	0.000	49.960	0.002	0.002	0.000	0.000	0.000	0.000
248	A	246	ARG	1	0.873	0.947	50.739	0.008	0.008	0.000	0.000	0.000	0.000
249	A	247	ASN	0	-0.050	-0.050	46.529	0.001	0.001	0.000	0.000	0.000	0.000
250	A	248	ILE	0	0.055	0.045	46.905	0.000	0.000	0.000	0.000	0.000	0.000
251	A	249	SER	0	-0.053	-0.014	45.974	0.001	0.001	0.000	0.000	0.000	0.000
252	A	250	PHE	0	-0.005	-0.011	41.998	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	251	ASN	0	0.014	0.003	45.983	0.001	0.001	0.000	0.000	0.000	0.000
254	A	252	ASP	-1	-0.877	-0.928	46.743	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	253	LYS	1	0.881	0.938	47.444	0.014	0.014	0.000	0.000	0.000	0.000
256	A	254	LYS	1	0.930	0.984	49.979	0.008	0.008	0.000	0.000	0.000	0.000
257	A	255	PHE	0	0.009	-0.004	45.818	0.001	0.001	0.000	0.000	0.000	0.000
258	A	256	VAL	0	-0.061	-0.043	50.470	0.001	0.001	0.000	0.000	0.000	0.000
259	A	257	ILE	0	0.031	0.009	50.958	0.000	0.000	0.000	0.000	0.000	0.000
260	A	258	LYS	1	0.958	0.987	51.243	0.009	0.009	0.000	0.000	0.000	0.000
261	A	259	PRO	0	0.090	0.066	53.190	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	260	ILE	0	-0.037	-0.041	52.330	0.002	0.002	0.000	0.000	0.000	0.000
263	A	261	ASP	-1	-0.825	-0.926	55.321	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	262	LYS	1	0.853	0.911	55.094	0.007	0.007	0.000	0.000	0.000	0.000
265	A	263	LYS	1	0.928	0.978	60.063	0.009	0.009	0.000	0.000	0.000	0.000
266	A	264	ALA	0	-0.002	0.023	60.374	0.000	0.000	0.000	0.000	0.000	0.000
267	A	265	PRO	0	0.001	-0.005	60.773	0.001	0.001	0.000	0.000	0.000	0.000
268	A	266	ASP	-1	-0.874	-0.945	56.142	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	267	PHE	0	0.000	0.014	55.517	0.000	0.000	0.000	0.000	0.000	0.000
270	A	268	VAL	0	-0.083	-0.050	55.196	0.000	0.000	0.000	0.000	0.000	0.000
271	A	269	PHE	0	0.027	0.012	50.120	0.000	0.000	0.000	0.000	0.000	0.000
272	A	270	TYR	0	0.001	-0.006	52.817	0.001	0.001	0.000	0.000	0.000	0.000
273	A	271	ALA	0	0.081	0.047	49.202	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	272	PRO	0	0.046	0.033	49.476	0.001	0.001	0.000	0.000	0.000	0.000
275	A	273	ARG	1	0.954	0.964	45.135	0.034	0.034	0.000	0.000	0.000	0.000
276	A	274	LEU	0	0.091	0.041	40.032	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	275	ARG	1	0.890	0.935	38.636	0.052	0.052	0.000	0.000	0.000	0.000
278	A	276	ILE	0	0.016	0.013	40.822	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	277	ASN	0	0.065	0.025	43.486	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	278	LYS	1	0.926	0.964	36.389	0.036	0.036	0.000	0.000	0.000	0.000
281	A	279	ARG	1	0.918	0.974	39.599	0.057	0.057	0.000	0.000	0.000	0.000
282	A	280	ILE	0	0.057	0.043	40.650	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	281	LEU	0	0.024	0.016	41.304	0.000	0.000	0.000	0.000	0.000	0.000
284	A	282	ALA	0	-0.045	-0.035	37.667	0.000	0.000	0.000	0.000	0.000	0.000
285	A	283	LEU	0	0.000	0.008	39.611	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	284	CYS	0	-0.008	0.017	41.858	0.000	0.000	0.000	0.000	0.000	0.000
287	A	285	MET	0	-0.023	-0.024	37.097	0.002	0.002	0.000	0.000	0.000	0.000
288	A	286	GLY	0	-0.007	-0.002	39.409	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	ASN	0	0.022	-0.011	40.210	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	288	HIS	0	0.024	0.027	43.552	0.000	0.000	0.000	0.000	0.000	0.000
291	A	289	GLU	-1	-0.930	-0.967	37.651	-0.042	-0.042	0.000	0.000	0.000	0.000
292	A	290	LEU	0	-0.034	-0.024	38.963	0.000	0.000	0.000	0.000	0.000	0.000
293	A	291	TYR	0	0.047	0.018	42.456	0.001	0.001	0.000	0.000	0.000	0.000
294	A	292	MET	0	-0.026	-0.018	44.741	0.002	0.002	0.000	0.000	0.000	0.000
295	A	293	ARG	1	0.847	0.926	36.096	0.053	0.053	0.000	0.000	0.000	0.000
296	A	294	ARG	1	0.794	0.874	43.524	0.047	0.047	0.000	0.000	0.000	0.000
297	A	295	ARG	1	0.845	0.922	45.941	0.034	0.034	0.000	0.000	0.000	0.000
298	A	296	LYS	1	0.866	0.941	44.621	0.024	0.024	0.000	0.000	0.000	0.000
299	A	297	PRO	0	0.025	0.031	44.328	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)