FMO DATABASE

FMODB ID: MV89Z

Calculation Name: 1ZJK-A-Xray372

Preferred Name: Mannan-binding lectin serine protease 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZJK

Chain ID: A

ChEMBL ID: CHEMBL4295646

UniProt ID: O00187

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	384
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5634272.345364
FMO2-HF: Nuclear repulsion	5481828.269902
FMO2-HF: Total energy	-152444.075462
FMO2-MP2: Total energy	-152878.646055

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:296:THR)

Summations of interaction energy for fragment #1(A:296:THR)

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.
-20.987	-21.373	9.07	-4.132	-4.551	0.038

Interaction energy analysis for fragmet #1(A:296:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.001

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	298	HIS	0	0.014	0.007	3.804	-1.720	0.242	-0.029	-0.861	-1.071	-0.001
4	A	299	ALA	0	0.006	-0.007	6.106	0.168	0.168	0.000	0.000	0.000	0.000
5	A	300	CYS	0	-0.027	0.017	9.890	-0.144	-0.144	0.000	0.000	0.000	0.000
6	A	301	PRO	0	-0.029	-0.019	12.528	0.018	0.018	0.000	0.000	0.000	0.000
7	A	302	TYR	0	-0.033	-0.012	15.777	0.024	0.024	0.000	0.000	0.000	0.000
8	A	303	PRO	0	0.010	0.023	17.906	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	304	MET	0	-0.021	-0.018	20.570	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	305	ALA	0	0.006	0.004	24.082	0.000	0.000	0.000	0.000	0.000	0.000
11	A	306	PRO	0	-0.006	0.006	26.722	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	307	PRO	0	0.003	-0.017	29.488	0.003	0.003	0.000	0.000	0.000	0.000
13	A	308	ASN	0	-0.007	0.004	33.122	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	309	GLY	0	0.060	0.017	30.918	0.003	0.003	0.000	0.000	0.000	0.000
15	A	310	HIS	0	-0.053	-0.017	28.642	0.002	0.002	0.000	0.000	0.000	0.000
16	A	311	VAL	0	0.034	0.006	22.148	0.005	0.005	0.000	0.000	0.000	0.000
17	A	312	SER	0	0.005	0.007	24.760	0.001	0.001	0.000	0.000	0.000	0.000
18	A	313	PRO	0	0.012	0.018	20.920	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	314	VAL	0	0.052	0.049	21.643	0.008	0.008	0.000	0.000	0.000	0.000
20	A	315	GLN	0	-0.037	-0.008	15.734	0.001	0.001	0.000	0.000	0.000	0.000
21	A	316	ALA	0	0.037	0.007	18.137	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	317	LYS	1	0.867	0.909	13.045	-0.178	-0.178	0.000	0.000	0.000	0.000
23	A	318	TYR	0	0.027	0.004	13.876	0.033	0.033	0.000	0.000	0.000	0.000
24	A	319	ILE	0	-0.004	0.001	8.145	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	320	LEU	0	0.045	0.018	5.822	0.110	0.110	0.000	0.000	0.000	0.000
26	A	321	LYS	1	0.852	0.932	8.955	-0.712	-0.712	0.000	0.000	0.000	0.000
27	A	322	ASP	-1	-0.802	-0.892	12.053	0.485	0.485	0.000	0.000	0.000	0.000
28	A	323	SER	0	-0.016	-0.041	14.212	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	324	PHE	0	0.000	-0.004	17.557	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	325	SER	0	-0.008	0.022	20.692	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	326	ILE	0	-0.017	0.004	24.137	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	327	PHE	0	-0.012	-0.012	26.928	0.002	0.002	0.000	0.000	0.000	0.000
33	A	328	CYS	0	-0.010	0.005	30.549	0.007	0.007	0.000	0.000	0.000	0.000
34	A	329	GLU	-1	-0.890	-0.941	33.495	0.060	0.060	0.000	0.000	0.000	0.000
35	A	330	THR	0	0.001	-0.019	36.676	0.002	0.002	0.000	0.000	0.000	0.000
36	A	331	GLY	0	0.027	0.009	39.759	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	332	TYR	0	-0.033	-0.006	36.529	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	333	GLU	-1	-0.907	-0.951	35.795	0.063	0.063	0.000	0.000	0.000	0.000
39	A	334	LEU	0	-0.045	-0.035	28.976	0.000	0.000	0.000	0.000	0.000	0.000
40	A	335	LEU	0	0.027	0.025	31.950	0.000	0.000	0.000	0.000	0.000	0.000
41	A	336	GLN	0	-0.002	-0.001	26.038	0.010	0.010	0.000	0.000	0.000	0.000
42	A	337	GLY	0	-0.022	-0.011	30.146	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	338	HIS	0	0.035	0.010	32.665	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	339	LEU	0	-0.018	-0.005	31.576	0.000	0.000	0.000	0.000	0.000	0.000
45	A	340	PRO	0	0.102	0.044	32.988	0.004	0.004	0.000	0.000	0.000	0.000
46	A	341	LEU	0	-0.084	-0.035	28.021	0.006	0.006	0.000	0.000	0.000	0.000
47	A	342	LYS	1	0.953	0.974	30.868	-0.117	-0.117	0.000	0.000	0.000	0.000
48	A	343	SER	0	0.014	0.002	28.226	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	344	PHE	0	0.003	-0.001	22.358	0.001	0.001	0.000	0.000	0.000	0.000
50	A	345	THR	0	-0.020	-0.042	20.722	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	346	ALA	0	-0.002	0.032	18.538	0.004	0.004	0.000	0.000	0.000	0.000
52	A	347	VAL	0	-0.015	-0.016	14.126	0.024	0.024	0.000	0.000	0.000	0.000
53	A	349	GLN	0	0.038	0.004	10.559	0.235	0.235	0.000	0.000	0.000	0.000
54	A	350	LYS	1	0.851	0.906	1.851	-19.423	-21.771	9.099	-3.271	-3.480	0.039
55	A	351	ASP	-1	-0.910	-0.953	6.040	-0.154	-0.154	0.000	0.000	0.000	0.000
56	A	352	GLY	0	-0.030	-0.009	8.510	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	353	DSN	0	-0.023	-0.018	10.009	0.045	0.045	0.000	0.000	0.000	0.000
58	A	354	TRP	0	0.003	-0.012	12.539	0.062	0.062	0.000	0.000	0.000	0.000
59	A	355	ASP	-1	-0.876	-0.959	15.275	0.211	0.211	0.000	0.000	0.000	0.000
60	A	356	ARG	1	0.875	0.952	16.598	-0.154	-0.154	0.000	0.000	0.000	0.000
61	A	357	PRO	0	-0.012	0.001	20.010	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	358	MET	0	-0.010	-0.007	21.325	0.013	0.013	0.000	0.000	0.000	0.000
63	A	359	PRO	0	-0.031	0.006	24.527	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	360	ALA	0	0.007	-0.010	27.821	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	362	SER	0	-0.014	0.006	33.408	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	363	ILE	0	-0.015	-0.005	36.761	0.003	0.003	0.000	0.000	0.000	0.000
67	A	364	VAL	0	0.019	0.021	40.195	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	365	ASP	-1	-0.825	-0.917	41.894	0.032	0.032	0.000	0.000	0.000	0.000
69	A	366	CYS	0	-0.078	0.019	44.700	0.003	0.003	0.000	0.000	0.000	0.000
70	A	367	GLY	0	0.008	0.021	47.667	0.000	0.000	0.000	0.000	0.000	0.000
71	A	368	PRO	0	-0.023	-0.042	48.930	0.000	0.000	0.000	0.000	0.000	0.000
72	A	369	PRO	0	-0.033	0.008	52.520	0.001	0.001	0.000	0.000	0.000	0.000
73	A	370	ASP	-1	-0.871	-0.932	55.003	0.029	0.029	0.000	0.000	0.000	0.000
74	A	371	ASP	-1	-0.920	-0.953	56.982	0.022	0.022	0.000	0.000	0.000	0.000
75	A	372	LEU	0	-0.024	-0.016	60.613	0.001	0.001	0.000	0.000	0.000	0.000
76	A	373	PRO	0	-0.030	-0.028	62.957	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	374	SER	0	0.000	0.009	66.100	0.000	0.000	0.000	0.000	0.000	0.000
78	A	375	GLY	0	0.037	0.010	66.743	0.000	0.000	0.000	0.000	0.000	0.000
79	A	376	ARG	1	0.894	0.957	64.648	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	377	VAL	0	0.016	0.005	58.765	0.001	0.001	0.000	0.000	0.000	0.000
81	A	378	GLU	-1	-0.955	-0.964	61.404	0.019	0.019	0.000	0.000	0.000	0.000
82	A	379	TYR	0	0.009	-0.005	54.030	0.001	0.001	0.000	0.000	0.000	0.000
83	A	380	ILE	0	-0.031	-0.012	57.508	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	381	THR	0	-0.017	-0.001	51.843	0.000	0.000	0.000	0.000	0.000	0.000
85	A	382	GLY	0	0.039	0.010	54.780	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	383	PRO	0	-0.017	-0.022	54.873	0.001	0.001	0.000	0.000	0.000	0.000
87	A	384	GLY	0	0.014	0.013	53.622	0.000	0.000	0.000	0.000	0.000	0.000
88	A	385	VAL	0	-0.062	-0.012	49.452	0.001	0.001	0.000	0.000	0.000	0.000
89	A	386	THR	0	-0.032	-0.050	48.115	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	387	THR	0	0.022	0.027	44.710	0.001	0.001	0.000	0.000	0.000	0.000
91	A	388	TYR	0	0.032	0.002	43.809	0.000	0.000	0.000	0.000	0.000	0.000
92	A	389	LYS	1	0.818	0.888	45.931	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	390	ALA	0	-0.020	0.020	49.082	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	391	VAL	0	-0.018	-0.022	51.316	0.001	0.001	0.000	0.000	0.000	0.000
95	A	392	ILE	0	0.013	0.010	54.888	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	393	GLN	0	-0.052	-0.050	57.329	0.001	0.001	0.000	0.000	0.000	0.000
97	A	394	TYR	0	-0.025	-0.029	57.995	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	395	SER	0	-0.007	-0.014	62.887	0.000	0.000	0.000	0.000	0.000	0.000
99	A	396	CYS	0	-0.002	0.006	65.875	0.000	0.000	0.000	0.000	0.000	0.000
100	A	397	GLU	-1	-0.977	-1.006	69.284	0.017	0.017	0.000	0.000	0.000	0.000
101	A	398	GLU	-1	-0.964	-0.990	72.194	0.015	0.015	0.000	0.000	0.000	0.000
102	A	399	THR	0	-0.021	0.004	74.763	0.000	0.000	0.000	0.000	0.000	0.000
103	A	400	PHE	0	0.011	-0.010	76.747	0.000	0.000	0.000	0.000	0.000	0.000
104	A	401	TYR	0	0.034	0.023	71.979	0.000	0.000	0.000	0.000	0.000	0.000
105	A	402	THR	0	-0.037	-0.018	72.657	0.000	0.000	0.000	0.000	0.000	0.000
106	A	403	MET	0	0.020	0.019	64.860	0.000	0.000	0.000	0.000	0.000	0.000
107	A	404	LYS	1	0.908	0.969	68.106	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	405	VAL	0	0.019	-0.003	62.198	0.000	0.000	0.000	0.000	0.000	0.000
109	A	406	ASN	0	-0.076	-0.051	60.605	0.000	0.000	0.000	0.000	0.000	0.000
110	A	407	ASP	-1	-0.868	-0.937	62.286	0.027	0.027	0.000	0.000	0.000	0.000
111	A	408	GLY	0	0.041	0.018	62.328	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	409	LYS	1	0.933	0.993	58.202	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	410	TYR	0	-0.008	-0.005	55.035	0.001	0.001	0.000	0.000	0.000	0.000
114	A	411	VAL	0	-0.024	-0.010	50.722	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	413	GLU	-1	-0.837	-0.924	47.601	0.045	0.045	0.000	0.000	0.000	0.000
116	A	414	ALA	0	-0.017	-0.034	42.236	0.000	0.000	0.000	0.000	0.000	0.000
117	A	415	ASP	-1	-0.880	-0.942	42.354	0.052	0.052	0.000	0.000	0.000	0.000
118	A	416	GLY	0	0.040	0.015	44.084	0.000	0.000	0.000	0.000	0.000	0.000
119	A	417	PHE	0	-0.014	0.001	45.205	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	418	TRP	0	0.025	0.014	48.856	0.001	0.001	0.000	0.000	0.000	0.000
121	A	419	THR	0	-0.058	-0.036	50.689	0.001	0.001	0.000	0.000	0.000	0.000
122	A	420	SER	0	0.007	0.001	53.377	0.000	0.000	0.000	0.000	0.000	0.000
123	A	421	SER	0	0.017	-0.002	55.773	0.002	0.002	0.000	0.000	0.000	0.000
124	A	422	LYS	1	0.880	0.940	57.745	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	423	GLY	0	-0.008	0.001	54.244	0.001	0.001	0.000	0.000	0.000	0.000
126	A	424	GLU	-1	-0.852	-0.912	54.182	0.034	0.034	0.000	0.000	0.000	0.000
127	A	425	LYS	1	0.879	0.928	48.995	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	426	SER	0	-0.008	0.002	54.005	0.000	0.000	0.000	0.000	0.000	0.000
129	A	427	LEU	0	0.012	0.012	56.838	0.000	0.000	0.000	0.000	0.000	0.000
130	A	428	PRO	0	-0.006	0.021	59.408	0.000	0.000	0.000	0.000	0.000	0.000
131	A	429	VAL	0	0.024	-0.002	62.645	0.000	0.000	0.000	0.000	0.000	0.000
132	A	431	GLU	-1	-0.903	-0.957	68.904	0.022	0.022	0.000	0.000	0.000	0.000
133	A	432	PRO	0	0.005	0.002	71.856	0.000	0.000	0.000	0.000	0.000	0.000
134	A	433	VAL	0	-0.050	-0.014	75.287	0.000	0.000	0.000	0.000	0.000	0.000
135	A	434	CYS	0	-0.055	-0.017	77.819	0.000	0.000	0.000	0.000	0.000	0.000
136	A	435	GLY	0	0.028	-0.004	80.587	0.000	0.000	0.000	0.000	0.000	0.000
137	A	436	LEU	0	0.000	0.001	81.588	0.000	0.000	0.000	0.000	0.000	0.000
138	A	437	SER	0	-0.023	-0.061	85.304	0.000	0.000	0.000	0.000	0.000	0.000
139	A	438	ALA	0	-0.015	0.002	88.709	0.000	0.000	0.000	0.000	0.000	0.000
140	A	439	ARG	1	0.819	0.917	91.147	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	440	THR	0	-0.006	0.005	93.573	0.000	0.000	0.000	0.000	0.000	0.000
142	A	441	THR	0	0.053	0.008	95.181	0.000	0.000	0.000	0.000	0.000	0.000
143	A	442	GLY	0	0.034	0.031	96.249	0.000	0.000	0.000	0.000	0.000	0.000
144	A	443	GLY	0	-0.036	-0.008	97.828	0.000	0.000	0.000	0.000	0.000	0.000
145	A	444	GLN	0	-0.019	-0.015	101.216	0.000	0.000	0.000	0.000	0.000	0.000
146	A	445	ILE	0	-0.032	-0.026	102.807	0.000	0.000	0.000	0.000	0.000	0.000
147	A	446	TYR	0	-0.122	-0.091	105.304	0.000	0.000	0.000	0.000	0.000	0.000
148	A	447	GLY	0	0.067	0.063	105.665	0.000	0.000	0.000	0.000	0.000	0.000
149	A	448	GLY	0	-0.010	-0.002	102.970	0.000	0.000	0.000	0.000	0.000	0.000
150	A	449	GLN	0	0.041	0.026	100.688	0.000	0.000	0.000	0.000	0.000	0.000
151	A	450	LYS	1	0.945	0.963	98.273	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	451	ALA	0	0.015	0.013	94.397	0.000	0.000	0.000	0.000	0.000	0.000
153	A	452	LYS	1	0.840	0.905	95.011	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	453	PRO	0	-0.005	-0.029	90.783	0.000	0.000	0.000	0.000	0.000	0.000
155	A	454	GLY	0	0.086	0.047	88.189	0.000	0.000	0.000	0.000	0.000	0.000
156	A	455	ASP	-1	-0.828	-0.883	89.193	0.012	0.012	0.000	0.000	0.000	0.000
157	A	456	PHE	0	0.015	0.020	89.367	0.000	0.000	0.000	0.000	0.000	0.000
158	A	457	PRO	0	-0.007	0.014	84.469	0.000	0.000	0.000	0.000	0.000	0.000
159	A	458	TRP	0	0.067	0.047	83.872	0.000	0.000	0.000	0.000	0.000	0.000
160	A	459	GLN	0	0.001	0.016	84.913	0.000	0.000	0.000	0.000	0.000	0.000
161	A	460	VAL	0	0.000	0.000	82.877	0.000	0.000	0.000	0.000	0.000	0.000
162	A	461	LEU	0	-0.085	-0.045	86.051	0.000	0.000	0.000	0.000	0.000	0.000
163	A	462	ILE	0	-0.002	-0.003	84.442	0.000	0.000	0.000	0.000	0.000	0.000
164	A	463	LEU	0	-0.004	-0.017	86.032	0.000	0.000	0.000	0.000	0.000	0.000
165	A	464	GLY	0	0.028	0.023	85.873	0.000	0.000	0.000	0.000	0.000	0.000
166	A	465	GLY	0	-0.031	-0.015	86.141	0.000	0.000	0.000	0.000	0.000	0.000
167	A	466	THR	0	-0.025	-0.026	86.939	0.000	0.000	0.000	0.000	0.000	0.000
168	A	467	THR	0	-0.067	-0.045	89.357	0.000	0.000	0.000	0.000	0.000	0.000
169	A	468	ALA	0	-0.011	0.009	88.946	0.000	0.000	0.000	0.000	0.000	0.000
170	A	469	ALA	0	-0.019	-0.020	88.878	0.000	0.000	0.000	0.000	0.000	0.000
171	A	470	GLY	0	0.057	0.029	85.523	0.000	0.000	0.000	0.000	0.000	0.000
172	A	471	ALA	0	-0.059	-0.023	84.683	0.000	0.000	0.000	0.000	0.000	0.000
173	A	472	LEU	0	-0.028	0.003	77.865	0.000	0.000	0.000	0.000	0.000	0.000
174	A	473	LEU	0	-0.002	-0.004	78.125	0.000	0.000	0.000	0.000	0.000	0.000
175	A	474	TYR	0	0.013	0.006	73.609	0.000	0.000	0.000	0.000	0.000	0.000
176	A	475	ASP	-1	-0.789	-0.931	72.229	0.020	0.020	0.000	0.000	0.000	0.000
177	A	476	ASN	0	-0.017	-0.018	70.393	0.000	0.000	0.000	0.000	0.000	0.000
178	A	477	TRP	0	0.067	0.054	71.709	0.000	0.000	0.000	0.000	0.000	0.000
179	A	478	VAL	0	-0.007	-0.001	76.744	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	479	LEU	0	-0.008	0.005	80.440	0.000	0.000	0.000	0.000	0.000	0.000
181	A	480	THR	0	0.025	-0.014	82.648	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	481	ALA	0	-0.009	0.011	85.563	0.000	0.000	0.000	0.000	0.000	0.000
183	A	482	ALA	0	0.005	0.001	85.568	0.000	0.000	0.000	0.000	0.000	0.000
184	A	483	HIS	0	-0.015	0.038	86.570	0.000	0.000	0.000	0.000	0.000	0.000
185	A	484	ALA	0	-0.036	-0.005	88.062	0.000	0.000	0.000	0.000	0.000	0.000
186	A	485	VAL	0	0.039	0.023	83.414	0.000	0.000	0.000	0.000	0.000	0.000
187	A	486	TYR	0	0.008	0.014	84.525	0.001	0.001	0.000	0.000	0.000	0.000
188	A	487	GLU	-1	-0.948	-0.989	84.973	0.015	0.015	0.000	0.000	0.000	0.000
189	A	488	GLN	0	-0.035	-0.003	83.001	0.000	0.000	0.000	0.000	0.000	0.000
190	A	489	LYS	1	0.961	0.998	80.168	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	490	HIS	0	-0.072	-0.042	78.656	0.001	0.001	0.000	0.000	0.000	0.000
192	A	491	ASP	-1	-0.873	-0.957	78.791	0.016	0.016	0.000	0.000	0.000	0.000
193	A	492	ALA	0	0.049	0.030	76.332	0.000	0.000	0.000	0.000	0.000	0.000
194	A	493	SER	0	-0.031	0.012	76.484	0.000	0.000	0.000	0.000	0.000	0.000
195	A	494	ALA	0	-0.014	-0.001	78.153	0.000	0.000	0.000	0.000	0.000	0.000
196	A	495	LEU	0	-0.017	-0.011	80.691	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	496	ASP	-1	-0.836	-0.891	81.010	0.014	0.014	0.000	0.000	0.000	0.000
198	A	497	ILE	0	0.018	0.010	79.524	0.000	0.000	0.000	0.000	0.000	0.000
199	A	498	ARG	1	0.866	0.934	81.985	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	499	MET	0	0.042	0.023	79.996	0.000	0.000	0.000	0.000	0.000	0.000
201	A	500	GLY	0	0.058	0.029	84.587	0.000	0.000	0.000	0.000	0.000	0.000
202	A	501	THR	0	-0.056	-0.025	85.373	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	502	LEU	0	0.029	0.014	88.887	0.000	0.000	0.000	0.000	0.000	0.000
204	A	503	LYS	1	0.905	0.958	92.162	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	504	ARG	1	1.015	1.013	91.817	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	505	LEU	0	-0.034	-0.029	91.927	0.000	0.000	0.000	0.000	0.000	0.000
207	A	506	SER	0	-0.092	-0.045	90.665	0.000	0.000	0.000	0.000	0.000	0.000
208	A	507	PRO	0	0.043	0.026	88.896	0.000	0.000	0.000	0.000	0.000	0.000
209	A	508	HIS	0	-0.016	0.000	86.686	0.000	0.000	0.000	0.000	0.000	0.000
210	A	509	TYR	0	-0.056	-0.030	83.433	0.000	0.000	0.000	0.000	0.000	0.000
211	A	510	THR	0	0.019	0.010	79.393	0.000	0.000	0.000	0.000	0.000	0.000
212	A	511	GLN	0	-0.039	-0.044	79.412	0.000	0.000	0.000	0.000	0.000	0.000
213	A	512	ALA	0	-0.012	0.002	77.306	0.000	0.000	0.000	0.000	0.000	0.000
214	A	513	TRP	0	0.036	0.014	75.482	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	514	SER	0	0.013	-0.004	75.761	0.000	0.000	0.000	0.000	0.000	0.000
216	A	515	GLU	-1	-0.900	-0.950	69.310	0.023	0.023	0.000	0.000	0.000	0.000
217	A	516	ALA	0	-0.002	-0.014	72.714	0.000	0.000	0.000	0.000	0.000	0.000
218	A	517	VAL	0	0.011	0.003	74.718	0.000	0.000	0.000	0.000	0.000	0.000
219	A	518	PHE	0	-0.017	-0.006	72.113	0.000	0.000	0.000	0.000	0.000	0.000
220	A	519	ILE	0	0.000	-0.012	78.154	0.000	0.000	0.000	0.000	0.000	0.000
221	A	520	HIS	0	0.050	0.034	80.389	0.000	0.000	0.000	0.000	0.000	0.000
222	A	521	GLU	-1	-0.886	-0.951	78.162	0.021	0.021	0.000	0.000	0.000	0.000
223	A	522	GLY	0	-0.011	-0.005	81.874	0.000	0.000	0.000	0.000	0.000	0.000
224	A	523	TYR	0	-0.069	-0.042	85.122	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	524	THR	0	-0.038	-0.026	86.556	0.000	0.000	0.000	0.000	0.000	0.000
226	A	525	HIS	0	0.039	0.030	89.012	0.000	0.000	0.000	0.000	0.000	0.000
227	A	526	ASP	-1	-0.943	-0.966	90.689	0.014	0.014	0.000	0.000	0.000	0.000
228	A	527	ALA	0	-0.065	-0.044	93.007	0.000	0.000	0.000	0.000	0.000	0.000
229	A	528	GLY	0	-0.012	0.007	93.825	0.000	0.000	0.000	0.000	0.000	0.000
230	A	529	PHE	0	0.021	0.002	92.677	0.000	0.000	0.000	0.000	0.000	0.000
231	A	530	ASP	-1	-0.797	-0.890	91.084	0.017	0.017	0.000	0.000	0.000	0.000
232	A	531	ASN	0	-0.001	0.015	86.116	0.000	0.000	0.000	0.000	0.000	0.000
233	A	532	ASP	-1	-0.693	-0.801	86.812	0.016	0.016	0.000	0.000	0.000	0.000
234	A	533	ILE	0	-0.052	-0.004	83.211	0.000	0.000	0.000	0.000	0.000	0.000
235	A	534	ALA	0	0.017	0.007	82.097	0.000	0.000	0.000	0.000	0.000	0.000
236	A	535	LEU	0	-0.022	0.000	76.869	0.000	0.000	0.000	0.000	0.000	0.000
237	A	536	ILE	0	-0.007	0.004	78.176	0.000	0.000	0.000	0.000	0.000	0.000
238	A	537	LYS	1	0.873	0.967	68.632	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	538	LEU	0	-0.032	-0.018	74.572	0.000	0.000	0.000	0.000	0.000	0.000
240	A	539	ASN	0	-0.045	-0.041	70.787	0.000	0.000	0.000	0.000	0.000	0.000
241	A	540	ASN	0	-0.016	-0.002	69.364	0.001	0.001	0.000	0.000	0.000	0.000
242	A	541	LYS	1	0.904	0.963	67.720	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	542	VAL	0	-0.031	-0.009	72.400	0.000	0.000	0.000	0.000	0.000	0.000
244	A	543	VAL	0	0.008	-0.008	74.349	0.000	0.000	0.000	0.000	0.000	0.000
245	A	544	ILE	0	-0.012	0.006	75.747	0.000	0.000	0.000	0.000	0.000	0.000
246	A	545	ASN	0	0.010	-0.001	77.760	0.000	0.000	0.000	0.000	0.000	0.000
247	A	546	SER	0	0.025	-0.009	80.566	0.000	0.000	0.000	0.000	0.000	0.000
248	A	547	ASN	0	-0.080	-0.040	83.924	0.000	0.000	0.000	0.000	0.000	0.000
249	A	548	ILE	0	-0.019	0.012	79.989	0.000	0.000	0.000	0.000	0.000	0.000
250	A	549	THR	0	0.026	0.004	80.599	0.000	0.000	0.000	0.000	0.000	0.000
251	A	550	PRO	0	0.013	0.028	77.960	0.000	0.000	0.000	0.000	0.000	0.000
252	A	551	ILE	0	-0.031	-0.006	81.103	0.000	0.000	0.000	0.000	0.000	0.000
253	A	553	LEU	0	0.074	0.027	78.209	0.000	0.000	0.000	0.000	0.000	0.000
254	A	554	PRO	0	-0.037	0.003	82.058	0.000	0.000	0.000	0.000	0.000	0.000
255	A	555	ARG	1	0.895	0.938	81.597	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	556	LYS	1	0.880	0.916	82.006	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	557	GLU	-1	-0.834	-0.912	83.767	0.018	0.018	0.000	0.000	0.000	0.000
258	A	558	ALA	0	0.019	0.007	86.300	0.000	0.000	0.000	0.000	0.000	0.000
259	A	559	GLU	-1	-0.817	-0.920	88.014	0.016	0.016	0.000	0.000	0.000	0.000
260	A	560	SER	0	-0.139	-0.072	90.079	0.000	0.000	0.000	0.000	0.000	0.000
261	A	561	PHE	0	-0.006	0.003	88.735	0.000	0.000	0.000	0.000	0.000	0.000
262	A	562	MET	0	-0.040	0.006	91.021	0.000	0.000	0.000	0.000	0.000	0.000
263	A	563	ARG	1	0.938	0.982	93.969	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	564	THR	0	-0.017	-0.024	97.378	0.000	0.000	0.000	0.000	0.000	0.000
265	A	565	ASP	-1	-0.946	-0.976	100.778	0.012	0.012	0.000	0.000	0.000	0.000
266	A	566	ASP	-1	-0.875	-0.926	96.727	0.013	0.013	0.000	0.000	0.000	0.000
267	A	567	ILE	0	-0.073	-0.051	98.551	0.000	0.000	0.000	0.000	0.000	0.000
268	A	568	GLY	0	0.046	0.026	95.398	0.000	0.000	0.000	0.000	0.000	0.000
269	A	569	THR	0	-0.083	-0.063	94.398	0.000	0.000	0.000	0.000	0.000	0.000
270	A	570	ALA	0	0.017	0.024	94.092	0.000	0.000	0.000	0.000	0.000	0.000
271	A	571	SER	0	-0.025	-0.034	92.077	0.000	0.000	0.000	0.000	0.000	0.000
272	A	572	GLY	0	-0.017	-0.008	93.950	0.000	0.000	0.000	0.000	0.000	0.000
273	A	573	TRP	0	-0.082	-0.057	90.373	0.000	0.000	0.000	0.000	0.000	0.000
274	A	574	GLY	0	-0.016	-0.011	97.073	0.000	0.000	0.000	0.000	0.000	0.000
275	A	575	LEU	0	-0.071	-0.046	92.755	0.000	0.000	0.000	0.000	0.000	0.000
276	A	576	THR	0	0.041	0.020	96.197	0.000	0.000	0.000	0.000	0.000	0.000
277	A	577	GLN	0	0.012	0.029	98.482	0.000	0.000	0.000	0.000	0.000	0.000
278	A	578	ARG	1	1.016	0.997	102.047	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	579	GLY	0	-0.035	-0.018	104.439	0.000	0.000	0.000	0.000	0.000	0.000
280	A	580	PHE	0	0.000	-0.008	103.866	0.000	0.000	0.000	0.000	0.000	0.000
281	A	581	LEU	0	0.006	0.033	97.211	0.000	0.000	0.000	0.000	0.000	0.000
282	A	582	ALA	0	0.016	0.016	99.331	0.000	0.000	0.000	0.000	0.000	0.000
283	A	583	ARG	1	0.940	0.941	98.152	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	584	ASN	0	-0.060	-0.045	96.658	0.000	0.000	0.000	0.000	0.000	0.000
285	A	585	LEU	0	0.028	0.042	91.921	0.000	0.000	0.000	0.000	0.000	0.000
286	A	586	MET	0	-0.038	-0.011	95.911	0.000	0.000	0.000	0.000	0.000	0.000
287	A	587	TYR	0	-0.013	-0.017	96.232	0.000	0.000	0.000	0.000	0.000	0.000
288	A	588	VAL	0	-0.001	-0.001	98.133	0.000	0.000	0.000	0.000	0.000	0.000
289	A	589	ASP	-1	-0.805	-0.884	98.548	0.012	0.012	0.000	0.000	0.000	0.000
290	A	590	ILE	0	-0.038	-0.035	98.185	0.000	0.000	0.000	0.000	0.000	0.000
291	A	591	PRO	0	0.046	0.036	99.597	0.000	0.000	0.000	0.000	0.000	0.000
292	A	592	ILE	0	-0.002	0.002	95.996	0.000	0.000	0.000	0.000	0.000	0.000
293	A	593	VAL	0	-0.037	-0.024	99.868	0.000	0.000	0.000	0.000	0.000	0.000
294	A	594	ASP	-1	-0.872	-0.951	101.175	0.013	0.013	0.000	0.000	0.000	0.000
295	A	595	HIS	0	0.051	0.019	96.959	0.000	0.000	0.000	0.000	0.000	0.000
296	A	596	GLN	0	0.012	0.008	100.755	0.000	0.000	0.000	0.000	0.000	0.000
297	A	597	LYS	1	0.941	0.979	103.482	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	598	CYS	0	-0.042	-0.032	95.792	0.000	0.000	0.000	0.000	0.000	0.000
299	A	599	THR	0	0.040	0.001	101.115	0.000	0.000	0.000	0.000	0.000	0.000
300	A	600	ALA	0	-0.014	-0.006	102.990	0.000	0.000	0.000	0.000	0.000	0.000
301	A	601	ALA	0	-0.059	-0.020	106.376	0.000	0.000	0.000	0.000	0.000	0.000
302	A	602	TYR	0	-0.055	-0.054	102.889	0.000	0.000	0.000	0.000	0.000	0.000
303	A	603	GLU	-1	-0.862	-0.936	104.132	0.013	0.013	0.000	0.000	0.000	0.000
304	A	604	LYS	1	0.871	0.953	107.225	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	605	PRO	0	-0.037	0.010	110.273	0.000	0.000	0.000	0.000	0.000	0.000
306	A	606	PRO	0	-0.037	-0.035	111.170	0.000	0.000	0.000	0.000	0.000	0.000
307	A	607	TYR	0	0.055	-0.003	105.546	0.000	0.000	0.000	0.000	0.000	0.000
308	A	608	PRO	0	-0.033	0.003	102.627	0.000	0.000	0.000	0.000	0.000	0.000
309	A	609	ARG	1	0.985	0.980	103.550	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	610	GLY	0	-0.021	-0.003	99.637	0.000	0.000	0.000	0.000	0.000	0.000
311	A	611	SER	0	-0.011	-0.002	98.196	0.000	0.000	0.000	0.000	0.000	0.000
312	A	612	VAL	0	-0.005	-0.005	97.782	0.000	0.000	0.000	0.000	0.000	0.000
313	A	613	THR	0	0.030	0.008	92.968	0.000	0.000	0.000	0.000	0.000	0.000
314	A	614	ALA	0	0.010	-0.014	92.651	0.000	0.000	0.000	0.000	0.000	0.000
315	A	615	ASN	0	-0.070	-0.043	89.156	0.000	0.000	0.000	0.000	0.000	0.000
316	A	616	MET	0	-0.050	0.016	91.211	0.000	0.000	0.000	0.000	0.000	0.000
317	A	617	LEU	0	0.002	0.014	92.488	0.000	0.000	0.000	0.000	0.000	0.000
318	A	619	ALA	0	0.070	0.054	98.426	0.000	0.000	0.000	0.000	0.000	0.000
319	A	620	GLY	0	0.001	-0.006	100.238	0.000	0.000	0.000	0.000	0.000	0.000
320	A	621	LEU	0	-0.011	0.004	103.137	0.000	0.000	0.000	0.000	0.000	0.000
321	A	622	GLU	-1	-0.903	-0.968	106.333	0.011	0.011	0.000	0.000	0.000	0.000
322	A	623	DSN	0	-0.010	0.000	109.427	0.000	0.000	0.000	0.000	0.000	0.000
323	A	624	GLY	0	0.040	0.033	107.895	0.000	0.000	0.000	0.000	0.000	0.000
324	A	625	GLY	0	0.006	0.025	107.900	0.000	0.000	0.000	0.000	0.000	0.000
325	A	626	LYS	1	0.924	0.945	104.010	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	627	ASP	-1	-0.981	-0.980	105.350	0.010	0.010	0.000	0.000	0.000	0.000
327	A	628	SER	0	-0.058	-0.025	103.660	0.000	0.000	0.000	0.000	0.000	0.000
328	A	629	CYS	0	-0.039	-0.048	102.136	0.000	0.000	0.000	0.000	0.000	0.000
329	A	630	ARG	1	0.982	1.019	96.952	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	631	GLY	0	0.068	0.043	96.257	0.000	0.000	0.000	0.000	0.000	0.000
331	A	632	ASP	-1	-0.803	-0.903	93.272	0.012	0.012	0.000	0.000	0.000	0.000
332	A	633	SER	0	-0.022	-0.088	92.453	0.000	0.000	0.000	0.000	0.000	0.000
333	A	634	GLY	0	0.078	0.027	89.172	0.000	0.000	0.000	0.000	0.000	0.000
334	A	635	GLY	0	-0.025	-0.005	88.408	0.000	0.000	0.000	0.000	0.000	0.000
335	A	636	ALA	0	0.012	0.004	87.632	0.000	0.000	0.000	0.000	0.000	0.000
336	A	637	LEU	0	-0.044	-0.013	89.736	0.000	0.000	0.000	0.000	0.000	0.000
337	A	638	VAL	0	-0.010	-0.014	88.840	0.000	0.000	0.000	0.000	0.000	0.000
338	A	639	PHE	0	0.066	0.026	90.340	0.000	0.000	0.000	0.000	0.000	0.000
339	A	640	LEU	0	-0.015	-0.002	89.940	0.000	0.000	0.000	0.000	0.000	0.000
340	A	641	ASP	-1	-0.826	-0.919	86.446	0.016	0.016	0.000	0.000	0.000	0.000
341	A	642	SER	0	0.037	0.009	89.309	0.000	0.000	0.000	0.000	0.000	0.000
342	A	643	GLU	-1	-0.935	-0.941	87.390	0.016	0.016	0.000	0.000	0.000	0.000
343	A	644	THR	0	-0.072	-0.045	83.667	0.000	0.000	0.000	0.000	0.000	0.000
344	A	645	GLU	-1	-0.909	-0.949	85.907	0.014	0.014	0.000	0.000	0.000	0.000
345	A	646	ARG	1	0.833	0.934	80.155	-0.017	-0.017	0.000	0.000	0.000	0.000
346	A	647	TRP	0	0.001	-0.012	86.387	0.000	0.000	0.000	0.000	0.000	0.000
347	A	648	PHE	0	0.010	-0.016	85.377	0.000	0.000	0.000	0.000	0.000	0.000
348	A	649	VAL	0	-0.004	-0.005	84.582	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	650	GLY	0	0.049	0.008	86.870	0.000	0.000	0.000	0.000	0.000	0.000
350	A	651	GLY	0	-0.021	-0.019	89.539	0.000	0.000	0.000	0.000	0.000	0.000
351	A	652	ILE	0	0.014	0.011	85.838	0.000	0.000	0.000	0.000	0.000	0.000
352	A	653	VAL	0	-0.075	-0.029	90.316	0.000	0.000	0.000	0.000	0.000	0.000
353	A	654	SER	0	-0.028	-0.025	92.362	0.000	0.000	0.000	0.000	0.000	0.000
354	A	655	TRP	0	0.013	-0.018	93.781	0.000	0.000	0.000	0.000	0.000	0.000
355	A	656	GLY	0	0.040	-0.008	97.408	0.000	0.000	0.000	0.000	0.000	0.000
356	A	657	SER	0	-0.039	-0.023	101.050	0.000	0.000	0.000	0.000	0.000	0.000
357	A	658	MET	0	-0.010	-0.005	104.131	0.000	0.000	0.000	0.000	0.000	0.000
358	A	659	ASN	0	-0.111	-0.071	105.707	0.000	0.000	0.000	0.000	0.000	0.000
359	A	661	GLY	0	0.047	0.019	106.985	0.000	0.000	0.000	0.000	0.000	0.000
360	A	662	GLU	-1	-0.941	-0.933	109.502	0.009	0.009	0.000	0.000	0.000	0.000
361	A	663	ALA	0	0.087	0.012	110.615	0.000	0.000	0.000	0.000	0.000	0.000
362	A	664	GLY	0	-0.035	0.003	109.490	0.000	0.000	0.000	0.000	0.000	0.000
363	A	665	GLN	0	-0.009	0.007	106.693	0.000	0.000	0.000	0.000	0.000	0.000
364	A	666	TYR	0	0.006	0.018	102.807	0.000	0.000	0.000	0.000	0.000	0.000
365	A	667	GLY	0	-0.024	0.000	99.922	0.000	0.000	0.000	0.000	0.000	0.000
366	A	668	VAL	0	0.012	0.000	96.261	0.000	0.000	0.000	0.000	0.000	0.000
367	A	669	TYR	0	-0.052	-0.040	93.072	0.000	0.000	0.000	0.000	0.000	0.000
368	A	670	THR	0	0.000	-0.023	87.931	0.000	0.000	0.000	0.000	0.000	0.000
369	A	671	LYS	1	0.875	0.930	89.889	-0.016	-0.016	0.000	0.000	0.000	0.000
370	A	672	VAL	0	0.024	0.010	84.469	0.000	0.000	0.000	0.000	0.000	0.000
371	A	673	ILE	0	0.017	0.008	84.791	0.000	0.000	0.000	0.000	0.000	0.000
372	A	674	ASN	0	-0.023	-0.010	84.456	0.000	0.000	0.000	0.000	0.000	0.000
373	A	675	TYR	0	-0.047	-0.048	82.615	0.000	0.000	0.000	0.000	0.000	0.000
374	A	676	ILE	0	0.023	0.019	78.851	0.000	0.000	0.000	0.000	0.000	0.000
375	A	677	PRO	0	0.050	0.015	77.055	0.000	0.000	0.000	0.000	0.000	0.000
376	A	678	TRP	0	-0.036	-0.015	76.358	0.000	0.000	0.000	0.000	0.000	0.000
377	A	679	ILE	0	0.003	-0.009	76.836	0.000	0.000	0.000	0.000	0.000	0.000
378	A	680	GLU	-1	-0.970	-0.990	74.004	0.023	0.023	0.000	0.000	0.000	0.000
379	A	681	ASN	0	-0.028	-0.014	71.857	0.001	0.001	0.000	0.000	0.000	0.000
380	A	682	ILE	0	-0.006	0.010	71.510	0.001	0.001	0.000	0.000	0.000	0.000
381	A	683	ILE	0	-0.023	-0.027	71.435	0.000	0.000	0.000	0.000	0.000	0.000
382	A	684	SER	0	-0.088	-0.030	68.671	0.001	0.001	0.000	0.000	0.000	0.000
383	A	685	ASP	-1	-0.945	-0.966	66.164	0.029	0.029	0.000	0.000	0.000	0.000
384	A	686	PHE	0	-0.019	-0.008	66.273	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:296:THR)