FMO DATABASE

FMODB ID: 2L26R

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	OptAll
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	-4534433.929911
FMO2-HF: Nuclear repulsion	4411138.173559
FMO2-HF: Total energy	-123295.756352
FMO2-MP2: Total energy	-123657.684743

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.
1.06	3.074	-0.011	-1.18	-0.822	0.005

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 : 0.064 / 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	0.010	0.009	3.869	0.159	2.173	-0.011	-1.180	-0.822	0.005
4	A	2	PRO	0	0.004	0.009	7.280	-0.014	-0.014	0.000	0.000	0.000	0.000
5	A	3	LYS	1	0.981	0.983	10.271	0.702	0.702	0.000	0.000	0.000	0.000
6	A	4	PRO	0	-0.010	0.012	13.453	0.073	0.073	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.010	-0.009	15.386	0.035	0.035	0.000	0.000	0.000	0.000
8	A	6	ASN	0	0.009	0.004	18.922	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.055	-0.031	21.135	0.034	0.034	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.806	0.878	23.614	0.169	0.169	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.046	-0.034	25.962	0.015	0.015	0.000	0.000	0.000	0.000
12	A	10	THR	0	0.025	0.024	28.651	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	11	THR	0	0.010	-0.014	31.998	0.006	0.006	0.000	0.000	0.000	0.000
14	A	12	MET	0	-0.030	0.012	34.316	0.001	0.001	0.000	0.000	0.000	0.000
15	A	13	ASP	-1	-0.807	-0.877	36.305	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.018	0.023	32.484	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.847	-0.922	30.540	-0.148	-0.148	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.007	0.001	26.180	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	17	GLU	-1	-0.807	-0.890	23.783	-0.232	-0.232	0.000	0.000	0.000	0.000
20	A	18	PHE	0	-0.014	-0.014	19.971	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	19	ALA	0	0.033	0.023	15.523	0.005	0.005	0.000	0.000	0.000	0.000
22	A	20	ILE	0	-0.017	-0.013	16.799	0.011	0.011	0.000	0.000	0.000	0.000
23	A	21	GLN	0	0.047	0.024	11.633	0.038	0.038	0.000	0.000	0.000	0.000
24	A	22	PRO	0	0.057	0.020	14.090	0.067	0.067	0.000	0.000	0.000	0.000
25	A	23	ASN	0	-0.020	-0.016	13.410	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	24	THR	0	0.001	-0.001	16.531	0.019	0.019	0.000	0.000	0.000	0.000
27	A	25	THR	0	-0.023	-0.031	17.882	0.004	0.004	0.000	0.000	0.000	0.000
28	A	26	GLY	0	0.051	-0.009	21.281	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.807	0.889	23.592	0.036	0.036	0.000	0.000	0.000	0.000
30	A	28	GLN	0	0.079	0.060	16.442	0.002	0.002	0.000	0.000	0.000	0.000
31	A	29	LEU	0	0.010	0.016	21.294	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	30	PHE	0	-0.002	-0.004	22.606	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	31	ASP	-1	-0.767	-0.864	22.888	-0.064	-0.064	0.000	0.000	0.000	0.000
34	A	32	GLN	0	-0.008	0.003	19.650	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	33	VAL	0	0.006	0.019	23.097	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	34	VAL	0	0.020	0.008	26.382	0.001	0.001	0.000	0.000	0.000	0.000
37	A	35	LYS	1	0.876	0.928	20.885	0.204	0.204	0.000	0.000	0.000	0.000
38	A	36	THR	0	-0.074	-0.052	24.682	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	37	VAL	0	-0.011	0.001	26.922	0.000	0.000	0.000	0.000	0.000	0.000
40	A	38	GLY	0	0.034	0.030	29.867	0.007	0.007	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.024	0.003	31.577	0.008	0.008	0.000	0.000	0.000	0.000
42	A	40	ARG	1	0.880	0.915	31.618	0.049	0.049	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.681	-0.780	33.578	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.029	-0.045	30.309	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	43	TRP	0	-0.017	-0.013	33.516	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	44	PHE	0	0.068	0.045	35.557	0.002	0.002	0.000	0.000	0.000	0.000
47	A	45	PHE	0	0.009	0.017	33.730	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.041	-0.026	32.161	0.005	0.005	0.000	0.000	0.000	0.000
49	A	47	LEU	0	-0.003	0.006	26.740	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	48	GLN	0	0.001	-0.007	31.127	0.005	0.005	0.000	0.000	0.000	0.000
51	A	49	TYR	0	0.000	-0.014	30.380	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	50	VAL	0	0.041	0.029	32.411	0.008	0.008	0.000	0.000	0.000	0.000
53	A	51	ASP	-1	-0.750	-0.875	32.696	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	52	SER	0	-0.011	-0.040	32.080	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.772	0.885	34.313	0.049	0.049	0.000	0.000	0.000	0.000
56	A	54	GLY	0	0.041	0.031	37.080	0.003	0.003	0.000	0.000	0.000	0.000
57	A	55	TYR	0	0.003	-0.010	37.814	0.003	0.003	0.000	0.000	0.000	0.000
58	A	56	SER	0	0.076	0.045	36.773	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	57	THR	0	-0.098	-0.049	33.969	0.010	0.010	0.000	0.000	0.000	0.000
60	A	58	TRP	0	0.077	0.042	33.893	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	59	LEU	0	-0.011	0.004	26.056	0.006	0.006	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.783	0.886	29.299	0.052	0.052	0.000	0.000	0.000	0.000
63	A	61	LEU	0	0.071	0.029	26.737	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	62	ASN	0	0.031	0.013	25.325	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	63	LYS	1	0.897	0.950	24.583	0.028	0.028	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.923	0.966	19.048	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	65	VAL	0	0.043	0.025	21.036	0.010	0.010	0.000	0.000	0.000	0.000
68	A	66	THR	0	0.016	0.013	19.967	0.012	0.012	0.000	0.000	0.000	0.000
69	A	67	GLN	0	0.009	0.014	22.588	0.015	0.015	0.000	0.000	0.000	0.000
70	A	68	GLN	0	-0.005	-0.019	25.289	0.017	0.017	0.000	0.000	0.000	0.000
71	A	69	ASP	-1	-0.784	-0.852	28.268	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.045	0.030	27.068	0.004	0.004	0.000	0.000	0.000	0.000
73	A	71	LYS	1	0.824	0.899	29.161	0.108	0.108	0.000	0.000	0.000	0.000
74	A	72	LYS	1	0.844	0.905	26.878	0.082	0.082	0.000	0.000	0.000	0.000
75	A	73	GLU	-1	-0.802	-0.879	27.434	-0.120	-0.120	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.008	0.012	23.598	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	75	PRO	0	0.046	0.033	24.802	0.002	0.002	0.000	0.000	0.000	0.000
78	A	76	LEU	0	0.005	-0.013	24.034	0.021	0.021	0.000	0.000	0.000	0.000
79	A	77	GLN	0	0.004	0.004	26.420	0.000	0.000	0.000	0.000	0.000	0.000
80	A	78	PHE	0	-0.055	-0.037	25.204	0.015	0.015	0.000	0.000	0.000	0.000
81	A	79	LYS	1	0.921	0.966	30.187	0.097	0.097	0.000	0.000	0.000	0.000
82	A	80	PHE	0	-0.015	0.002	30.460	0.005	0.005	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.794	0.883	32.816	0.082	0.082	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.049	0.029	35.854	0.001	0.001	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.830	0.917	35.359	0.035	0.035	0.000	0.000	0.000	0.000
86	A	84	PHE	0	-0.052	-0.031	36.665	0.004	0.004	0.000	0.000	0.000	0.000
87	A	85	PHE	0	0.071	0.035	41.178	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	86	PRO	0	-0.036	-0.008	43.539	0.003	0.003	0.000	0.000	0.000	0.000
89	A	87	GLU	-1	-0.780	-0.871	45.472	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	88	ASP	-1	-0.722	-0.827	48.255	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	89	VAL	0	-0.038	-0.042	46.548	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	90	SER	0	-0.058	-0.051	46.533	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.963	-0.972	47.212	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.779	-0.876	43.508	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	93	LEU	0	-0.081	-0.035	41.409	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	94	ILE	0	0.005	0.013	40.468	0.000	0.000	0.000	0.000	0.000	0.000
97	A	95	GLN	0	-0.027	-0.027	35.834	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	96	GLU	-1	-0.825	-0.913	39.207	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	97	ILE	0	-0.071	-0.028	34.147	0.000	0.000	0.000	0.000	0.000	0.000
100	A	98	THR	0	-0.052	-0.067	37.575	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	99	GLN	0	0.042	0.007	38.682	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	100	ARG	1	0.918	0.948	36.617	0.087	0.087	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.059	-0.035	35.018	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	102	PHE	0	0.022	0.003	39.683	0.001	0.001	0.000	0.000	0.000	0.000
105	A	103	PHE	0	0.090	0.051	42.516	0.001	0.001	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.057	-0.017	40.546	0.001	0.001	0.000	0.000	0.000	0.000
107	A	105	GLN	0	0.026	0.002	39.518	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	106	VAL	0	0.014	-0.003	42.899	0.001	0.001	0.000	0.000	0.000	0.000
109	A	107	LYS	1	0.862	0.954	46.360	0.059	0.059	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.886	-0.944	41.576	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	109	ALA	0	0.026	0.010	46.053	0.001	0.001	0.000	0.000	0.000	0.000
112	A	110	ILE	0	0.015	0.004	47.594	0.002	0.002	0.000	0.000	0.000	0.000
113	A	111	LEU	0	-0.026	-0.014	48.736	0.001	0.001	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.060	-0.025	45.954	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	113	ASP	-1	-0.817	-0.905	50.446	-0.039	-0.039	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-0.960	-0.970	46.540	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.061	-0.030	48.067	0.002	0.002	0.000	0.000	0.000	0.000
118	A	116	TYR	0	0.007	-0.017	52.290	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	117	CYS	0	0.029	0.019	55.623	0.000	0.000	0.000	0.000	0.000	0.000
120	A	118	PRO	0	-0.008	0.022	57.603	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	119	PRO	0	0.052	0.002	60.497	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	120	GLU	-1	-0.779	-0.842	61.374	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	121	THR	0	0.044	0.021	57.594	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	122	ALA	0	0.016	0.007	56.884	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	123	VAL	0	-0.004	-0.007	57.093	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	124	LEU	0	0.014	0.026	58.410	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	125	LEU	0	0.023	0.021	52.834	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	126	ALA	0	0.007	-0.006	54.049	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	127	SER	0	-0.025	-0.028	54.785	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	128	TYR	0	0.052	0.016	52.998	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.044	-0.026	50.619	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	130	VAL	0	-0.035	-0.011	50.790	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	131	GLN	0	0.014	-0.002	52.920	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	132	ALA	0	0.007	0.002	47.891	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	133	LYS	1	0.743	0.869	48.107	0.061	0.061	0.000	0.000	0.000	0.000
136	A	134	TYR	0	-0.047	-0.052	49.087	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	135	GLY	0	-0.014	0.013	51.803	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	136	ASP	-1	-0.793	-0.882	52.920	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	137	TYR	0	-0.058	-0.016	56.682	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	138	ASN	0	0.035	-0.004	58.653	0.003	0.003	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.915	0.932	60.453	0.036	0.036	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.833	-0.890	61.898	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	141	ILE	0	-0.086	-0.036	55.638	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	142	HIS	0	0.033	0.028	54.585	0.000	0.000	0.000	0.000	0.000	0.000
145	A	143	LYS	1	0.919	0.965	59.125	0.049	0.049	0.000	0.000	0.000	0.000
146	A	144	PRO	0	0.050	0.021	61.141	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	145	GLY	0	0.063	0.027	61.154	0.000	0.000	0.000	0.000	0.000	0.000
148	A	146	TYR	0	-0.097	-0.066	56.131	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	147	LEU	0	0.012	0.017	55.793	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.000	0.010	56.452	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	149	ASN	0	-0.067	-0.034	52.796	0.000	0.000	0.000	0.000	0.000	0.000
152	A	150	ASP	-1	-0.767	-0.854	50.878	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	151	ARG	1	0.815	0.901	48.026	0.057	0.057	0.000	0.000	0.000	0.000
154	A	152	LEU	0	0.014	-0.006	51.745	0.000	0.000	0.000	0.000	0.000	0.000
155	A	153	LEU	0	-0.001	0.000	54.284	0.001	0.001	0.000	0.000	0.000	0.000
156	A	154	PRO	0	-0.005	0.004	54.353	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	155	GLN	0	-0.047	-0.035	54.544	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.948	0.974	56.907	0.034	0.034	0.000	0.000	0.000	0.000
159	A	157	VAL	0	-0.017	-0.014	58.820	0.001	0.001	0.000	0.000	0.000	0.000
160	A	158	LEU	0	-0.030	0.000	57.205	0.001	0.001	0.000	0.000	0.000	0.000
161	A	159	GLU	-1	-0.906	-0.947	58.846	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	160	GLN	0	-0.057	-0.023	62.780	0.001	0.001	0.000	0.000	0.000	0.000
163	A	161	HIS	0	0.019	0.022	65.472	0.000	0.000	0.000	0.000	0.000	0.000
164	A	162	LYS	1	0.878	0.921	67.333	0.025	0.025	0.000	0.000	0.000	0.000
165	A	163	LEU	0	-0.022	0.001	66.418	0.001	0.001	0.000	0.000	0.000	0.000
166	A	164	THR	0	-0.022	-0.037	66.377	0.000	0.000	0.000	0.000	0.000	0.000
167	A	165	LYS	1	0.825	0.897	57.889	0.047	0.047	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.789	-0.881	62.414	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	167	GLN	0	0.050	0.035	64.161	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	TRP	0	0.023	-0.003	61.450	0.001	0.001	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.834	-0.916	59.245	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.896	-0.949	61.580	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	171	ARG	1	0.752	0.842	64.016	0.031	0.031	0.000	0.000	0.000	0.000
174	A	172	ILE	0	-0.008	0.002	57.591	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	GLN	0	-0.031	-0.021	60.568	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	174	ASN	0	-0.083	-0.065	61.827	0.001	0.001	0.000	0.000	0.000	0.000
177	A	175	TRP	0	0.052	0.032	60.697	0.001	0.001	0.000	0.000	0.000	0.000
178	A	176	HIS	0	-0.008	-0.002	55.762	0.000	0.000	0.000	0.000	0.000	0.000
179	A	177	GLU	-1	-0.841	-0.921	59.591	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.944	-0.964	62.299	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	179	HIS	0	-0.069	-0.036	56.985	0.001	0.001	0.000	0.000	0.000	0.000
182	A	180	ARG	1	0.762	0.870	57.442	0.036	0.036	0.000	0.000	0.000	0.000
183	A	181	GLY	0	-0.027	-0.018	56.936	0.002	0.002	0.000	0.000	0.000	0.000
184	A	182	MET	0	-0.062	0.000	53.380	0.000	0.000	0.000	0.000	0.000	0.000
185	A	183	LEU	0	0.009	0.011	48.845	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	184	ARG	1	0.838	0.916	47.254	0.063	0.063	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.851	-0.930	44.531	-0.060	-0.060	0.000	0.000	0.000	0.000
188	A	186	ASP	-1	-0.817	-0.909	47.109	-0.042	-0.042	0.000	0.000	0.000	0.000
189	A	187	SER	0	-0.011	-0.031	50.347	0.001	0.001	0.000	0.000	0.000	0.000
190	A	188	MET	0	-0.047	-0.034	44.089	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	189	MET	0	0.014	0.011	46.574	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	GLU	-1	-0.772	-0.869	49.149	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	191	TYR	0	-0.027	-0.013	49.521	0.001	0.001	0.000	0.000	0.000	0.000
194	A	192	LEU	0	-0.053	-0.043	45.096	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	LYS	1	0.818	0.891	49.734	0.033	0.033	0.000	0.000	0.000	0.000
196	A	194	ILE	0	0.016	0.016	52.577	0.002	0.002	0.000	0.000	0.000	0.000
197	A	195	ALA	0	-0.036	-0.024	50.604	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	GLN	0	-0.035	-0.045	50.223	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	197	ASP	-1	-0.880	-0.931	51.804	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	198	LEU	0	-0.073	-0.026	53.321	0.001	0.001	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.864	-0.954	54.546	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	200	MET	0	-0.055	-0.003	52.841	0.001	0.001	0.000	0.000	0.000	0.000
203	A	201	TYR	0	0.021	0.029	47.149	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	202	GLY	0	-0.010	-0.009	46.779	0.002	0.002	0.000	0.000	0.000	0.000
205	A	203	VAL	0	-0.043	-0.004	47.279	0.001	0.001	0.000	0.000	0.000	0.000
206	A	204	ASN	0	-0.086	-0.061	43.875	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	205	TYR	0	0.023	-0.011	47.145	0.002	0.002	0.000	0.000	0.000	0.000
208	A	206	PHE	0	-0.085	-0.061	44.288	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	207	GLU	-1	-0.791	-0.876	50.044	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	208	ILE	0	-0.110	-0.056	51.751	0.001	0.001	0.000	0.000	0.000	0.000
211	A	209	LYS	1	0.835	0.919	54.109	0.014	0.014	0.000	0.000	0.000	0.000
212	A	210	ASN	0	0.054	0.021	56.666	0.002	0.002	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.915	0.939	59.061	0.002	0.002	0.000	0.000	0.000	0.000
214	A	212	LYS	1	0.944	0.978	60.879	0.006	0.006	0.000	0.000	0.000	0.000
215	A	213	GLY	0	0.020	0.021	60.555	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	THR	0	-0.009	-0.007	61.165	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.808	-0.902	57.835	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	216	LEU	0	-0.040	-0.006	57.569	0.001	0.001	0.000	0.000	0.000	0.000
219	A	217	TRP	0	0.052	0.012	51.783	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	218	LEU	0	-0.051	-0.021	48.994	0.001	0.001	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.059	0.034	50.620	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	220	VAL	0	-0.072	-0.041	45.354	0.002	0.002	0.000	0.000	0.000	0.000
223	A	221	ASP	-1	-0.704	-0.832	47.256	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	222	ALA	0	0.033	0.011	46.294	0.002	0.002	0.000	0.000	0.000	0.000
225	A	223	LEU	0	0.034	0.004	47.295	0.002	0.002	0.000	0.000	0.000	0.000
226	A	224	GLY	0	-0.001	-0.020	50.382	0.003	0.003	0.000	0.000	0.000	0.000
227	A	225	LEU	0	-0.083	-0.027	48.436	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	226	ASN	0	0.023	0.010	51.799	0.003	0.003	0.000	0.000	0.000	0.000
229	A	227	ILE	0	-0.054	-0.045	54.134	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	TYR	0	0.048	0.032	53.955	0.001	0.001	0.000	0.000	0.000	0.000
231	A	229	GLU	-1	-0.745	-0.857	58.665	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	230	HIS	0	-0.103	-0.082	56.121	0.000	0.000	0.000	0.000	0.000	0.000
233	A	231	ASP	-1	-0.844	-0.912	59.431	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	232	ASP	-1	-0.784	-0.875	61.153	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	233	LYS	1	0.800	0.908	52.652	0.028	0.028	0.000	0.000	0.000	0.000
236	A	234	LEU	0	-0.014	0.014	56.905	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	235	THR	0	0.023	-0.010	59.093	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	PRO	0	-0.085	-0.036	57.185	0.000	0.000	0.000	0.000	0.000	0.000
239	A	237	LYS	1	0.790	0.877	59.612	0.012	0.012	0.000	0.000	0.000	0.000
240	A	238	ILE	0	-0.067	-0.048	59.218	0.001	0.001	0.000	0.000	0.000	0.000
241	A	239	GLY	0	0.050	0.026	56.617	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	240	PHE	0	-0.048	-0.027	54.079	0.002	0.002	0.000	0.000	0.000	0.000
243	A	241	PRO	0	0.098	0.055	53.104	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	242	TRP	0	-0.011	-0.015	47.084	0.003	0.003	0.000	0.000	0.000	0.000
245	A	243	SER	0	-0.042	-0.028	50.351	0.002	0.002	0.000	0.000	0.000	0.000
246	A	244	GLU	-1	-0.923	-0.965	52.575	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	245	ILE	0	-0.034	-0.008	49.711	0.001	0.001	0.000	0.000	0.000	0.000
248	A	246	ARG	1	0.913	0.966	50.677	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	247	ASN	0	0.005	-0.014	46.483	0.001	0.001	0.000	0.000	0.000	0.000
250	A	248	ILE	0	0.055	0.052	46.797	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	249	SER	0	-0.057	-0.045	46.130	0.002	0.002	0.000	0.000	0.000	0.000
252	A	250	PHE	0	-0.029	-0.013	42.458	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	251	ASN	0	0.009	0.001	46.117	0.001	0.001	0.000	0.000	0.000	0.000
254	A	252	ASP	-1	-0.832	-0.894	46.813	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	253	LYS	1	0.842	0.907	47.269	0.005	0.005	0.000	0.000	0.000	0.000
256	A	254	LYS	1	0.953	0.999	49.979	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	255	PHE	0	0.010	-0.008	45.791	0.001	0.001	0.000	0.000	0.000	0.000
258	A	256	VAL	0	-0.050	-0.035	50.591	0.000	0.000	0.000	0.000	0.000	0.000
259	A	257	ILE	0	0.026	0.018	50.813	0.000	0.000	0.000	0.000	0.000	0.000
260	A	258	LYS	1	0.906	0.962	50.252	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	259	PRO	0	0.081	0.051	53.239	0.000	0.000	0.000	0.000	0.000	0.000
262	A	260	ILE	0	-0.019	-0.014	52.485	0.002	0.002	0.000	0.000	0.000	0.000
263	A	261	ASP	-1	-0.761	-0.883	55.373	0.006	0.006	0.000	0.000	0.000	0.000
264	A	262	LYS	1	0.780	0.878	56.037	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	263	LYS	1	0.900	0.949	60.293	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	264	ALA	0	0.003	0.014	60.260	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	265	PRO	0	0.010	-0.001	60.549	0.001	0.001	0.000	0.000	0.000	0.000
268	A	266	ASP	-1	-0.872	-0.943	55.906	0.004	0.004	0.000	0.000	0.000	0.000
269	A	267	PHE	0	0.022	0.021	55.417	0.000	0.000	0.000	0.000	0.000	0.000
270	A	268	VAL	0	-0.093	-0.064	55.289	0.001	0.001	0.000	0.000	0.000	0.000
271	A	269	PHE	0	0.007	0.012	50.236	0.000	0.000	0.000	0.000	0.000	0.000
272	A	270	TYR	0	-0.002	-0.006	52.928	0.002	0.002	0.000	0.000	0.000	0.000
273	A	271	ALA	0	0.072	0.044	49.022	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	272	PRO	0	0.075	0.041	49.622	0.001	0.001	0.000	0.000	0.000	0.000
275	A	273	ARG	1	0.956	0.964	45.588	0.025	0.025	0.000	0.000	0.000	0.000
276	A	274	LEU	0	0.075	0.044	40.959	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	275	ARG	1	0.815	0.897	37.853	0.042	0.042	0.000	0.000	0.000	0.000
278	A	276	ILE	0	0.023	0.017	40.903	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	277	ASN	0	0.026	0.011	43.636	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	278	LYS	1	0.951	0.967	36.923	0.014	0.014	0.000	0.000	0.000	0.000
281	A	279	ARG	1	0.883	0.952	39.410	0.040	0.040	0.000	0.000	0.000	0.000
282	A	280	ILE	0	0.069	0.044	40.765	0.000	0.000	0.000	0.000	0.000	0.000
283	A	281	LEU	0	0.033	0.020	41.285	0.000	0.000	0.000	0.000	0.000	0.000
284	A	282	ALA	0	-0.042	-0.033	37.567	0.001	0.001	0.000	0.000	0.000	0.000
285	A	283	LEU	0	-0.023	-0.002	39.424	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	284	CYS	0	-0.016	-0.002	41.669	0.000	0.000	0.000	0.000	0.000	0.000
287	A	285	MET	0	-0.051	-0.025	37.774	0.001	0.001	0.000	0.000	0.000	0.000
288	A	286	GLY	0	0.030	0.021	39.396	0.002	0.002	0.000	0.000	0.000	0.000
289	A	287	ASN	0	0.022	0.004	40.008	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	288	HIS	0	0.022	0.025	43.460	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	289	GLU	-1	-0.918	-0.953	37.555	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	290	LEU	0	-0.018	-0.013	38.824	0.001	0.001	0.000	0.000	0.000	0.000
293	A	291	TYR	0	0.059	0.048	42.425	0.001	0.001	0.000	0.000	0.000	0.000
294	A	292	MET	0	-0.025	-0.017	44.460	0.002	0.002	0.000	0.000	0.000	0.000
295	A	293	ARG	1	0.825	0.900	36.405	0.015	0.015	0.000	0.000	0.000	0.000
296	A	294	ARG	1	0.758	0.865	43.421	0.022	0.022	0.000	0.000	0.000	0.000
297	A	295	ARG	1	0.758	0.853	46.043	0.010	0.010	0.000	0.000	0.000	0.000
298	A	296	LYS	1	0.843	0.930	44.181	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	297	PRO	0	0.046	0.045	43.995	0.003	0.003	0.000	0.000	0.000	0.000

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