FMO DATABASE

FMODB ID: 89VVY

Calculation Name: 2QR6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QR6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NSR4

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	380
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5940305.472287
FMO2-HF: Nuclear repulsion	5798287.225827
FMO2-HF: Total energy	-142018.24646
FMO2-MP2: Total energy	-142433.834757

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5:ASN)

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.
-2.064	3.032	1.176	-2.477	-3.795	-0.012

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.003

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	-3	TYR	0	0.012	0.020	3.427	0.042	2.259	0.000	-1.019	-1.198	0.003
4	A	-2	PHE	0	0.030	0.002	2.798	0.478	1.608	0.130	-0.303	-0.957	-0.001
5	A	-1	GLN	0	0.003	-0.005	2.496	-3.291	-1.542	1.046	-1.155	-1.640	-0.014
6	A	0	GLY	0	0.048	0.027	5.926	0.877	0.877	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.002	-0.010	7.988	0.552	0.552	0.000	0.000	0.000	0.000
8	A	2	ARG	1	0.787	0.884	8.169	0.272	0.272	0.000	0.000	0.000	0.000
9	A	3	ASP	-1	-0.837	-0.889	10.077	-0.218	-0.218	0.000	0.000	0.000	0.000
10	A	4	HIS	0	-0.034	-0.018	11.551	0.194	0.194	0.000	0.000	0.000	0.000
11	A	5	VAL	0	-0.006	0.004	14.088	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	6	GLU	-1	-0.875	-0.937	16.832	-0.512	-0.512	0.000	0.000	0.000	0.000
13	A	7	ILE	0	-0.045	-0.021	19.437	0.048	0.048	0.000	0.000	0.000	0.000
14	A	8	GLY	0	0.007	-0.006	22.873	0.045	0.045	0.000	0.000	0.000	0.000
15	A	9	ILE	0	-0.017	-0.016	23.041	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	10	GLY	0	-0.018	0.005	21.238	0.023	0.023	0.000	0.000	0.000	0.000
17	A	11	ARG	1	0.864	0.932	22.030	0.398	0.398	0.000	0.000	0.000	0.000
18	A	12	GLU	-1	-0.879	-0.937	15.043	-0.923	-0.923	0.000	0.000	0.000	0.000
19	A	13	ALA	0	-0.038	-0.021	18.484	0.059	0.059	0.000	0.000	0.000	0.000
20	A	14	ARG	1	0.811	0.868	13.824	0.373	0.373	0.000	0.000	0.000	0.000
21	A	15	ARG	1	0.896	0.958	15.060	0.258	0.258	0.000	0.000	0.000	0.000
22	A	16	THR	0	-0.023	-0.002	15.833	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	17	TYR	0	0.009	-0.011	14.328	0.022	0.022	0.000	0.000	0.000	0.000
24	A	18	SER	0	0.048	-0.003	20.129	0.002	0.002	0.000	0.000	0.000	0.000
25	A	19	LEU	0	0.013	-0.010	22.468	0.027	0.027	0.000	0.000	0.000	0.000
26	A	20	ASP	-1	-0.857	-0.938	24.648	0.108	0.108	0.000	0.000	0.000	0.000
27	A	21	ASP	-1	-0.868	-0.888	21.046	0.033	0.033	0.000	0.000	0.000	0.000
28	A	22	ILE	0	-0.049	-0.020	19.114	0.042	0.042	0.000	0.000	0.000	0.000
29	A	23	SER	0	0.021	0.015	21.699	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	24	VAL	0	-0.008	0.003	21.825	0.047	0.047	0.000	0.000	0.000	0.000
31	A	25	VAL	0	-0.030	-0.016	20.592	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	26	SER	0	-0.060	-0.041	22.756	0.026	0.026	0.000	0.000	0.000	0.000
33	A	27	SER	0	0.029	0.001	19.975	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	28	ARG	1	0.856	0.935	21.468	-0.453	-0.453	0.000	0.000	0.000	0.000
35	A	29	ARG	1	0.905	0.957	24.795	-0.313	-0.313	0.000	0.000	0.000	0.000
36	A	30	THR	0	0.045	0.031	28.562	0.004	0.004	0.000	0.000	0.000	0.000
37	A	31	ARG	1	0.851	0.930	27.783	-0.330	-0.330	0.000	0.000	0.000	0.000
38	A	32	SER	0	-0.039	-0.050	32.872	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	33	SER	0	0.043	-0.002	35.248	0.004	0.004	0.000	0.000	0.000	0.000
40	A	34	LYS	1	0.935	0.965	36.271	-0.142	-0.142	0.000	0.000	0.000	0.000
41	A	35	ASP	-1	-0.836	-0.875	34.654	0.192	0.192	0.000	0.000	0.000	0.000
42	A	36	VAL	0	-0.062	-0.030	31.768	0.014	0.014	0.000	0.000	0.000	0.000
43	A	37	ASP	-1	-0.810	-0.875	33.170	0.140	0.140	0.000	0.000	0.000	0.000
44	A	38	THR	0	-0.059	-0.051	32.509	0.016	0.016	0.000	0.000	0.000	0.000
45	A	39	THR	0	-0.040	-0.025	34.060	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	40	TRP	0	-0.050	-0.022	31.463	0.011	0.011	0.000	0.000	0.000	0.000
47	A	41	HIS	0	0.018	0.013	33.111	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	42	ILE	0	-0.018	-0.014	32.561	0.005	0.005	0.000	0.000	0.000	0.000
49	A	43	ASP	-1	-0.804	-0.908	34.418	0.030	0.030	0.000	0.000	0.000	0.000
50	A	44	ALA	0	-0.056	-0.031	36.406	0.008	0.008	0.000	0.000	0.000	0.000
51	A	45	TYR	0	-0.025	-0.007	38.440	0.002	0.002	0.000	0.000	0.000	0.000
52	A	46	LYS	1	0.821	0.890	37.551	-0.108	-0.108	0.000	0.000	0.000	0.000
53	A	47	PHE	0	0.036	0.035	37.125	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	48	ASP	-1	-0.855	-0.948	37.682	0.103	0.103	0.000	0.000	0.000	0.000
55	A	49	LEU	0	-0.034	-0.011	36.506	0.013	0.013	0.000	0.000	0.000	0.000
56	A	50	PRO	0	-0.029	-0.014	31.624	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	51	PHE	0	-0.005	-0.024	33.104	0.003	0.003	0.000	0.000	0.000	0.000
58	A	52	MET	0	0.047	0.042	35.036	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	53	ASN	0	0.031	0.022	37.102	0.004	0.004	0.000	0.000	0.000	0.000
60	A	54	HIS	0	-0.027	-0.042	35.998	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	55	PRO	0	0.013	0.014	38.058	0.001	0.001	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.060	-0.053	41.133	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	57	ASP	-1	-0.748	-0.881	43.520	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	58	ALA	0	0.001	0.016	44.703	0.002	0.002	0.000	0.000	0.000	0.000
65	A	59	LEU	0	-0.025	0.004	41.380	0.003	0.003	0.000	0.000	0.000	0.000
66	A	60	ALA	0	0.024	0.009	44.912	0.002	0.002	0.000	0.000	0.000	0.000
67	A	61	SER	0	0.106	0.059	46.849	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	62	PRO	0	0.006	-0.019	49.405	0.002	0.002	0.000	0.000	0.000	0.000
69	A	63	GLU	-1	-0.943	-0.963	50.664	0.028	0.028	0.000	0.000	0.000	0.000
70	A	64	PHE	0	0.030	0.023	43.281	0.004	0.004	0.000	0.000	0.000	0.000
71	A	65	VAL	0	-0.057	-0.027	45.506	0.003	0.003	0.000	0.000	0.000	0.000
72	A	66	ILE	0	0.000	-0.002	46.338	0.003	0.003	0.000	0.000	0.000	0.000
73	A	67	GLU	-1	-0.814	-0.887	47.992	0.050	0.050	0.000	0.000	0.000	0.000
74	A	68	MET	0	-0.017	-0.021	39.396	0.006	0.006	0.000	0.000	0.000	0.000
75	A	69	GLY	0	-0.047	0.003	43.160	0.005	0.005	0.000	0.000	0.000	0.000
76	A	70	LYS	1	0.911	0.940	44.757	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	71	GLN	0	-0.099	-0.067	44.145	0.010	0.010	0.000	0.000	0.000	0.000
78	A	72	GLY	0	0.011	0.001	42.130	0.007	0.007	0.000	0.000	0.000	0.000
79	A	73	GLY	0	-0.048	-0.024	39.323	0.008	0.008	0.000	0.000	0.000	0.000
80	A	74	LEU	0	-0.007	-0.005	37.812	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	75	GLY	0	0.036	0.021	40.434	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	76	VAL	0	-0.060	-0.041	38.898	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	77	ILE	0	0.047	0.033	42.372	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	78	ASN	0	-0.006	-0.012	43.781	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	79	ALA	0	0.020	0.012	45.026	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.763	-0.852	44.447	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	81	GLY	0	0.022	0.024	47.360	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	82	LEU	0	-0.005	-0.015	48.157	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	83	TRP	0	0.004	-0.012	49.326	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	84	GLY	0	0.046	0.024	52.046	0.001	0.001	0.000	0.000	0.000	0.000
91	A	85	ARG	1	0.745	0.873	48.833	0.022	0.022	0.000	0.000	0.000	0.000
92	A	86	HIS	0	-0.039	-0.023	54.478	0.000	0.000	0.000	0.000	0.000	0.000
93	A	87	ALA	0	0.008	0.004	57.500	0.001	0.001	0.000	0.000	0.000	0.000
94	A	88	ASP	-1	-0.880	-0.920	59.697	0.005	0.005	0.000	0.000	0.000	0.000
95	A	89	LEU	0	0.023	0.007	51.921	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	90	ASP	-1	-0.836	-0.926	55.368	0.010	0.010	0.000	0.000	0.000	0.000
97	A	91	GLU	-1	-0.890	-0.939	56.794	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	92	ALA	0	-0.045	-0.028	54.837	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	93	ILE	0	-0.001	-0.008	50.549	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	94	ALA	0	0.020	0.008	53.757	0.000	0.000	0.000	0.000	0.000	0.000
101	A	95	LYS	1	0.813	0.905	56.398	0.007	0.007	0.000	0.000	0.000	0.000
102	A	96	VAL	0	-0.015	-0.003	49.822	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	97	ILE	0	0.025	0.020	51.790	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	98	ALA	0	-0.006	-0.003	53.654	0.000	0.000	0.000	0.000	0.000	0.000
105	A	99	ALA	0	0.001	-0.008	54.329	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	100	TYR	0	-0.141	-0.096	47.560	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	101	GLU	-1	-0.850	-0.908	52.841	0.005	0.005	0.000	0.000	0.000	0.000
108	A	102	GLU	-1	-1.047	-1.006	55.445	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	103	GLY	0	-0.039	-0.039	55.863	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	104	ASP	-1	-0.828	-0.885	50.067	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	105	GLN	0	0.000	-0.030	45.281	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	106	ALA	0	-0.058	-0.010	49.031	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	107	ALA	0	-0.035	-0.016	50.739	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	108	ALA	0	0.061	0.053	49.661	0.000	0.000	0.000	0.000	0.000	0.000
115	A	109	THR	0	-0.026	-0.028	46.786	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	110	ARG	1	0.909	0.966	49.019	0.023	0.023	0.000	0.000	0.000	0.000
117	A	111	THR	0	0.026	0.004	52.158	0.000	0.000	0.000	0.000	0.000	0.000
118	A	112	LEU	0	0.023	0.016	46.641	0.000	0.000	0.000	0.000	0.000	0.000
119	A	113	GLN	0	-0.080	-0.049	47.639	0.001	0.001	0.000	0.000	0.000	0.000
120	A	114	GLU	-1	-0.957	-0.990	50.606	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	115	LEU	0	-0.028	-0.007	52.751	0.000	0.000	0.000	0.000	0.000	0.000
122	A	116	HIS	0	-0.026	-0.025	48.292	0.002	0.002	0.000	0.000	0.000	0.000
123	A	117	ALA	0	-0.078	-0.032	51.258	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	118	ALA	0	-0.007	0.016	53.274	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	119	PRO	0	-0.024	-0.013	54.271	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	120	LEU	0	-0.014	-0.004	50.206	0.002	0.002	0.000	0.000	0.000	0.000
127	A	121	ASP	-1	-0.837	-0.903	54.551	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	122	THR	0	0.040	-0.002	53.148	0.001	0.001	0.000	0.000	0.000	0.000
129	A	123	GLU	-1	-0.927	-0.955	54.904	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	124	LEU	0	-0.007	0.008	56.891	0.002	0.002	0.000	0.000	0.000	0.000
131	A	125	LEU	0	-0.001	-0.006	49.627	0.002	0.002	0.000	0.000	0.000	0.000
132	A	126	SER	0	-0.021	-0.026	52.979	0.002	0.002	0.000	0.000	0.000	0.000
133	A	127	GLU	-1	-0.929	-0.955	54.540	0.006	0.006	0.000	0.000	0.000	0.000
134	A	128	ARG	1	0.851	0.910	53.320	0.001	0.001	0.000	0.000	0.000	0.000
135	A	129	ILE	0	-0.008	-0.009	49.209	0.002	0.002	0.000	0.000	0.000	0.000
136	A	130	ALA	0	-0.018	-0.004	51.721	0.003	0.003	0.000	0.000	0.000	0.000
137	A	131	GLN	0	0.002	0.000	54.493	0.001	0.001	0.000	0.000	0.000	0.000
138	A	132	VAL	0	-0.002	0.003	48.047	0.002	0.002	0.000	0.000	0.000	0.000
139	A	133	ARG	1	0.827	0.897	50.804	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	134	ASP	-1	-0.881	-0.913	51.758	0.018	0.018	0.000	0.000	0.000	0.000
141	A	135	SER	0	-0.084	-0.060	51.642	0.002	0.002	0.000	0.000	0.000	0.000
142	A	136	GLY	0	-0.043	-0.023	51.599	0.003	0.003	0.000	0.000	0.000	0.000
143	A	137	GLU	-1	-0.914	-0.961	47.084	0.050	0.050	0.000	0.000	0.000	0.000
144	A	138	ILE	0	-0.040	-0.018	42.315	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	139	VAL	0	0.005	0.006	44.629	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	140	ALA	0	-0.003	0.003	40.562	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	141	VAL	0	-0.015	-0.018	42.395	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	142	ARG	1	0.810	0.912	39.356	0.021	0.021	0.000	0.000	0.000	0.000
149	A	143	VAL	0	0.000	-0.005	40.741	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	144	SER	0	-0.062	-0.067	40.032	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	145	PRO	0	-0.019	-0.034	36.358	0.000	0.000	0.000	0.000	0.000	0.000
152	A	146	GLN	0	-0.047	-0.021	38.696	0.002	0.002	0.000	0.000	0.000	0.000
153	A	147	ASN	0	0.011	-0.005	41.913	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	148	VAL	0	-0.005	0.013	39.783	0.003	0.003	0.000	0.000	0.000	0.000
155	A	149	ARG	1	0.824	0.879	39.032	0.070	0.070	0.000	0.000	0.000	0.000
156	A	150	GLU	-1	-0.965	-0.964	44.838	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	151	ILE	0	0.028	-0.006	45.899	0.004	0.004	0.000	0.000	0.000	0.000
158	A	152	ALA	0	0.014	0.014	43.413	0.004	0.004	0.000	0.000	0.000	0.000
159	A	153	PRO	0	0.021	-0.001	45.459	0.004	0.004	0.000	0.000	0.000	0.000
160	A	154	ILE	0	-0.013	0.008	48.472	0.003	0.003	0.000	0.000	0.000	0.000
161	A	155	VAL	0	0.027	0.003	45.495	0.003	0.003	0.000	0.000	0.000	0.000
162	A	156	ILE	0	0.023	0.018	44.204	0.003	0.003	0.000	0.000	0.000	0.000
163	A	157	LYS	1	0.775	0.890	48.262	0.008	0.008	0.000	0.000	0.000	0.000
164	A	158	ALA	0	-0.046	-0.019	51.092	0.002	0.002	0.000	0.000	0.000	0.000
165	A	159	GLY	0	-0.011	-0.010	50.292	0.002	0.002	0.000	0.000	0.000	0.000
166	A	160	ALA	0	-0.023	-0.008	44.874	0.003	0.003	0.000	0.000	0.000	0.000
167	A	161	ASP	-1	-0.805	-0.881	43.865	0.025	0.025	0.000	0.000	0.000	0.000
168	A	162	LEU	0	-0.044	-0.027	37.730	0.002	0.002	0.000	0.000	0.000	0.000
169	A	163	LEU	0	0.004	0.021	39.897	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	164	VAL	0	0.009	-0.007	36.122	0.001	0.001	0.000	0.000	0.000	0.000
171	A	165	ILE	0	0.007	0.006	36.029	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	166	GLN	0	0.005	-0.008	34.244	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	167	GLY	0	0.031	0.000	35.080	0.000	0.000	0.000	0.000	0.000	0.000
174	A	168	THR	0	-0.023	-0.007	33.808	0.001	0.001	0.000	0.000	0.000	0.000
175	A	169	LEU	0	-0.049	-0.021	27.896	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	170	ILE	0	-0.047	0.010	30.601	0.003	0.003	0.000	0.000	0.000	0.000
177	A	171	SER	0	-0.010	-0.033	29.682	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	172	ALA	0	-0.009	-0.013	29.220	0.010	0.010	0.000	0.000	0.000	0.000
179	A	173	GLU	-1	-0.831	-0.911	31.104	-0.102	-0.102	0.000	0.000	0.000	0.000
180	A	174	HIS	0	0.008	0.025	32.750	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	175	VAL	0	-0.013	-0.004	34.587	0.001	0.001	0.000	0.000	0.000	0.000
182	A	176	ASN	0	-0.004	-0.001	37.213	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	177	THR	0	-0.052	-0.059	40.643	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	178	GLY	0	0.020	0.051	43.853	0.002	0.002	0.000	0.000	0.000	0.000
185	A	179	GLY	0	-0.033	-0.036	43.605	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	180	GLU	-1	-0.820	-0.898	38.931	-0.083	-0.083	0.000	0.000	0.000	0.000
187	A	181	ALA	0	-0.030	-0.019	40.228	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	182	LEU	0	-0.001	0.021	40.021	0.005	0.005	0.000	0.000	0.000	0.000
189	A	183	ASN	0	-0.044	-0.041	36.621	0.006	0.006	0.000	0.000	0.000	0.000
190	A	184	LEU	0	0.046	0.033	33.732	0.007	0.007	0.000	0.000	0.000	0.000
191	A	185	LYS	1	0.881	0.937	31.837	0.079	0.079	0.000	0.000	0.000	0.000
192	A	186	GLU	-1	-0.921	-0.947	35.629	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	187	PHE	0	-0.001	-0.008	39.218	0.006	0.006	0.000	0.000	0.000	0.000
194	A	188	ILE	0	-0.010	-0.009	34.801	0.005	0.005	0.000	0.000	0.000	0.000
195	A	189	GLY	0	0.001	0.000	38.259	0.006	0.006	0.000	0.000	0.000	0.000
196	A	190	SER	0	-0.117	-0.063	39.116	0.004	0.004	0.000	0.000	0.000	0.000
197	A	191	LEU	0	-0.012	-0.003	40.864	0.002	0.002	0.000	0.000	0.000	0.000
198	A	192	ASP	-1	-0.951	-0.967	42.107	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	193	VAL	0	-0.014	-0.007	42.015	0.005	0.005	0.000	0.000	0.000	0.000
200	A	194	PRO	0	-0.005	0.015	37.414	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	195	VAL	0	0.014	-0.001	36.032	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	196	ILE	0	-0.011	0.001	32.572	0.002	0.002	0.000	0.000	0.000	0.000
203	A	197	ALA	0	0.019	0.006	31.972	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	198	GLY	0	0.003	0.008	30.750	0.004	0.004	0.000	0.000	0.000	0.000
205	A	199	GLY	0	0.027	0.027	30.214	0.001	0.001	0.000	0.000	0.000	0.000
206	A	200	VAL	0	-0.017	-0.030	24.811	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	201	ASN	0	0.024	-0.015	23.878	0.030	0.030	0.000	0.000	0.000	0.000
208	A	202	ASP	-1	-0.791	-0.866	20.500	-0.251	-0.251	0.000	0.000	0.000	0.000
209	A	203	TYR	0	-0.042	-0.047	16.497	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	204	THR	0	0.008	0.003	19.490	0.015	0.015	0.000	0.000	0.000	0.000
211	A	205	THR	0	-0.060	-0.059	21.637	0.021	0.021	0.000	0.000	0.000	0.000
212	A	206	ALA	0	0.008	0.011	22.226	0.022	0.022	0.000	0.000	0.000	0.000
213	A	207	LEU	0	0.025	0.018	20.023	0.020	0.020	0.000	0.000	0.000	0.000
214	A	208	HIS	0	-0.023	-0.025	23.413	0.028	0.028	0.000	0.000	0.000	0.000
215	A	209	MET	0	0.039	0.031	26.584	0.013	0.013	0.000	0.000	0.000	0.000
216	A	210	MET	0	-0.047	0.011	22.843	0.012	0.012	0.000	0.000	0.000	0.000
217	A	211	ARG	1	0.784	0.852	22.313	0.170	0.170	0.000	0.000	0.000	0.000
218	A	212	THR	0	-0.054	-0.043	28.939	0.004	0.004	0.000	0.000	0.000	0.000
219	A	213	GLY	0	0.044	0.028	31.567	0.002	0.002	0.000	0.000	0.000	0.000
220	A	214	ALA	0	0.004	0.017	31.212	0.010	0.010	0.000	0.000	0.000	0.000
221	A	215	VAL	0	0.033	0.015	31.250	0.003	0.003	0.000	0.000	0.000	0.000
222	A	216	GLY	0	-0.016	-0.012	29.699	0.016	0.016	0.000	0.000	0.000	0.000
223	A	217	ILE	0	-0.040	-0.018	26.096	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	218	ILE	0	0.034	0.018	28.266	0.013	0.013	0.000	0.000	0.000	0.000
225	A	219	VAL	0	-0.021	-0.017	23.692	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	220	GLY	0	0.048	0.016	27.003	0.017	0.017	0.000	0.000	0.000	0.000
227	A	221	GLY	0	-0.060	-0.036	28.298	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	222	GLY	0	0.025	0.022	31.820	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	223	GLU	-1	-0.816	-0.904	33.503	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	224	ASN	0	-0.077	-0.052	32.060	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	225	THR	0	0.038	0.013	35.604	0.001	0.001	0.000	0.000	0.000	0.000
232	A	226	ASN	0	0.061	0.022	32.495	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	227	SER	0	-0.043	-0.031	31.040	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	228	LEU	0	0.019	-0.002	32.432	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	229	ALA	0	-0.034	-0.011	35.890	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	230	LEU	0	-0.060	-0.042	33.615	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	231	GLY	0	0.011	0.025	31.595	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	232	MET	0	-0.104	-0.052	28.796	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	233	GLU	-1	-0.855	-0.902	27.369	-0.058	-0.058	0.000	0.000	0.000	0.000
240	A	234	VAL	0	-0.015	-0.007	24.980	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	235	SER	0	-0.003	-0.014	21.182	0.028	0.028	0.000	0.000	0.000	0.000
242	A	236	MET	0	0.019	0.006	21.698	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	237	ALA	0	0.027	0.023	19.658	0.012	0.012	0.000	0.000	0.000	0.000
244	A	238	THR	0	-0.048	-0.031	16.353	0.014	0.014	0.000	0.000	0.000	0.000
245	A	239	ALA	0	0.023	0.026	18.435	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	240	ILE	0	-0.009	-0.004	20.945	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	241	ALA	0	0.019	0.019	15.562	0.013	0.013	0.000	0.000	0.000	0.000
248	A	242	ASP	-1	-0.806	-0.871	15.765	-0.279	-0.279	0.000	0.000	0.000	0.000
249	A	243	VAL	0	0.028	0.003	17.298	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	244	ALA	0	0.000	0.001	18.091	0.012	0.012	0.000	0.000	0.000	0.000
251	A	245	ALA	0	-0.071	-0.033	14.684	0.032	0.032	0.000	0.000	0.000	0.000
252	A	246	ALA	0	0.012	0.007	16.475	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	247	ARG	1	0.846	0.901	19.433	-0.149	-0.149	0.000	0.000	0.000	0.000
254	A	248	ARG	1	0.783	0.870	12.518	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	249	ASP	-1	-0.750	-0.830	16.137	-0.084	-0.084	0.000	0.000	0.000	0.000
256	A	250	TYR	0	0.040	0.031	19.005	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	251	LEU	0	-0.037	0.003	21.847	0.006	0.006	0.000	0.000	0.000	0.000
258	A	252	ASP	-1	-0.960	-0.976	19.771	0.062	0.062	0.000	0.000	0.000	0.000
259	A	253	GLU	-1	-0.802	-0.868	21.809	-0.118	-0.118	0.000	0.000	0.000	0.000
260	A	254	THR	0	-0.070	-0.051	23.594	0.000	0.000	0.000	0.000	0.000	0.000
261	A	255	GLY	0	-0.037	-0.013	25.200	0.005	0.005	0.000	0.000	0.000	0.000
262	A	256	GLY	0	-0.025	-0.014	26.316	0.017	0.017	0.000	0.000	0.000	0.000
263	A	257	ARG	1	0.792	0.887	27.459	0.008	0.008	0.000	0.000	0.000	0.000
264	A	258	TYR	0	-0.040	-0.050	23.986	0.005	0.005	0.000	0.000	0.000	0.000
265	A	259	VAL	0	-0.031	-0.003	26.319	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	260	HIS	0	0.009	0.001	26.145	0.012	0.012	0.000	0.000	0.000	0.000
267	A	261	ILE	0	-0.036	-0.003	22.331	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	262	ILE	0	0.009	-0.001	26.507	0.019	0.019	0.000	0.000	0.000	0.000
269	A	263	ALA	0	0.016	0.014	26.674	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	264	ASP	-1	-0.754	-0.881	28.403	0.014	0.014	0.000	0.000	0.000	0.000
271	A	265	GLY	0	0.053	0.023	30.636	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	266	SER	0	-0.056	-0.035	28.445	0.005	0.005	0.000	0.000	0.000	0.000
273	A	267	ILE	0	-0.061	-0.036	29.247	0.015	0.015	0.000	0.000	0.000	0.000
274	A	268	GLU	-1	-0.773	-0.866	32.154	0.033	0.033	0.000	0.000	0.000	0.000
275	A	269	ASN	0	-0.040	-0.016	32.153	0.014	0.014	0.000	0.000	0.000	0.000
276	A	270	SER	0	0.025	0.000	32.945	0.007	0.007	0.000	0.000	0.000	0.000
277	A	271	GLY	0	-0.017	-0.016	30.460	0.015	0.015	0.000	0.000	0.000	0.000
278	A	272	ASP	-1	-0.755	-0.869	28.584	0.112	0.112	0.000	0.000	0.000	0.000
279	A	273	VAL	0	0.054	0.031	28.052	0.005	0.005	0.000	0.000	0.000	0.000
280	A	274	VAL	0	-0.060	-0.029	26.664	0.017	0.017	0.000	0.000	0.000	0.000
281	A	275	LYS	1	0.817	0.907	24.320	-0.092	-0.092	0.000	0.000	0.000	0.000
282	A	276	ALA	0	0.068	0.040	23.352	0.016	0.016	0.000	0.000	0.000	0.000
283	A	277	ILE	0	0.007	-0.001	23.747	0.009	0.009	0.000	0.000	0.000	0.000
284	A	278	ALA	0	-0.057	-0.032	21.470	0.024	0.024	0.000	0.000	0.000	0.000
285	A	279	CYS	0	-0.085	-0.033	19.197	0.043	0.043	0.000	0.000	0.000	0.000
286	A	280	GLY	0	-0.005	-0.002	19.068	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	281	ALA	0	0.018	0.014	20.844	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	282	ASP	-1	-0.796	-0.857	24.519	0.173	0.173	0.000	0.000	0.000	0.000
289	A	283	ALA	0	-0.002	0.000	27.195	0.006	0.006	0.000	0.000	0.000	0.000
290	A	284	VAL	0	-0.069	-0.036	28.968	0.000	0.000	0.000	0.000	0.000	0.000
291	A	285	VAL	0	-0.003	0.007	31.294	0.000	0.000	0.000	0.000	0.000	0.000
292	A	286	LEU	0	-0.015	-0.006	33.814	0.003	0.003	0.000	0.000	0.000	0.000
293	A	287	GLY	0	0.041	0.006	36.488	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	288	SER	0	0.036	-0.011	37.933	0.000	0.000	0.000	0.000	0.000	0.000
295	A	289	PRO	0	-0.041	-0.010	36.638	0.002	0.002	0.000	0.000	0.000	0.000
296	A	290	LEU	0	-0.019	-0.021	39.840	0.004	0.004	0.000	0.000	0.000	0.000
297	A	291	ALA	0	0.002	-0.005	42.353	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	292	ARG	0	0.016	-0.009	42.972	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	293	ALA	0	-0.042	-0.009	45.881	0.001	0.001	0.000	0.000	0.000	0.000
300	A	294	GLU	-1	-0.824	-0.892	47.598	0.025	0.025	0.000	0.000	0.000	0.000
301	A	295	GLU	-1	-0.796	-0.907	49.015	0.042	0.042	0.000	0.000	0.000	0.000
302	A	296	ALA	0	-0.047	-0.013	46.640	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	297	ALA	0	-0.005	-0.014	48.524	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	298	GLY	0	-0.010	-0.005	48.675	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	299	LYS	1	0.763	0.863	49.677	-0.025	-0.025	0.000	0.000	0.000	0.000
306	A	300	GLY	0	0.110	0.070	48.030	0.000	0.000	0.000	0.000	0.000	0.000
307	A	301	TYR	0	-0.087	-0.057	47.009	0.001	0.001	0.000	0.000	0.000	0.000
308	A	302	PHE	0	-0.014	-0.022	39.106	0.001	0.001	0.000	0.000	0.000	0.000
309	A	303	TRP	0	0.074	0.023	42.925	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	304	PRO	0	0.014	0.051	38.887	0.002	0.002	0.000	0.000	0.000	0.000
311	A	305	ALA	0	0.079	0.018	40.896	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	306	VAL	0	-0.079	-0.041	38.013	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	307	ALA	0	0.007	0.004	41.178	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	308	ALA	0	0.069	0.042	43.641	0.000	0.000	0.000	0.000	0.000	0.000
315	A	309	HIS	0	0.014	0.017	42.866	0.000	0.000	0.000	0.000	0.000	0.000
316	A	310	PRO	0	0.034	0.013	45.432	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	311	ARG	1	0.875	0.922	46.582	0.056	0.056	0.000	0.000	0.000	0.000
318	A	312	PHE	0	-0.033	-0.018	38.664	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	313	PRO	0	0.014	0.033	41.926	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	314	ARG	1	0.837	0.903	36.151	0.070	0.070	0.000	0.000	0.000	0.000
321	A	315	GLY	0	0.044	0.011	38.212	0.000	0.000	0.000	0.000	0.000	0.000
322	A	316	VAL	0	-0.033	-0.006	40.446	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	317	VAL	0	0.017	0.010	42.995	0.002	0.002	0.000	0.000	0.000	0.000
324	A	318	THR	0	-0.007	-0.010	41.460	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	319	GLU	-1	-0.817	-0.879	44.792	0.009	0.009	0.000	0.000	0.000	0.000
326	A	320	SER	0	-0.046	-0.022	44.436	0.002	0.002	0.000	0.000	0.000	0.000
327	A	321	VAL	0	-0.047	-0.037	43.124	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	322	ASP	-1	-0.894	-0.950	45.548	0.040	0.040	0.000	0.000	0.000	0.000
329	A	323	LEU	0	-0.063	-0.034	46.493	0.005	0.005	0.000	0.000	0.000	0.000
330	A	324	ASP	-1	-0.954	-0.976	49.970	0.038	0.038	0.000	0.000	0.000	0.000
331	A	325	GLU	-1	-0.967	-0.987	53.642	0.038	0.038	0.000	0.000	0.000	0.000
332	A	326	ALA	0	-0.050	-0.023	54.071	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	327	ALA	0	0.041	0.036	50.631	0.003	0.003	0.000	0.000	0.000	0.000
334	A	328	PRO	0	-0.025	0.005	46.626	0.001	0.001	0.000	0.000	0.000	0.000
335	A	329	SER	0	0.042	0.019	49.277	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	330	LEU	0	0.040	-0.010	43.107	0.004	0.004	0.000	0.000	0.000	0.000
337	A	331	GLU	-1	-0.933	-0.943	44.574	0.068	0.068	0.000	0.000	0.000	0.000
338	A	332	GLN	0	-0.065	-0.032	45.069	0.006	0.006	0.000	0.000	0.000	0.000
339	A	333	ILE	0	0.030	0.013	41.099	0.008	0.008	0.000	0.000	0.000	0.000
340	A	334	LEU	0	0.002	-0.003	39.534	0.009	0.009	0.000	0.000	0.000	0.000
341	A	335	HIS	1	0.804	0.882	40.354	-0.077	-0.077	0.000	0.000	0.000	0.000
342	A	336	GLY	0	-0.065	-0.007	42.795	0.005	0.005	0.000	0.000	0.000	0.000
343	A	337	PRO	0	-0.030	-0.029	44.716	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	338	SER	0	-0.008	0.000	42.073	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	339	THR	0	-0.019	-0.015	44.672	0.002	0.002	0.000	0.000	0.000	0.000
346	A	340	MET	0	0.017	0.031	42.888	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	341	PRO	0	-0.074	-0.039	40.446	0.006	0.006	0.000	0.000	0.000	0.000
348	A	342	TRP	0	-0.007	-0.019	38.269	0.010	0.010	0.000	0.000	0.000	0.000
349	A	343	GLY	0	0.002	0.001	36.216	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	344	VAL	0	0.062	0.037	37.122	0.002	0.002	0.000	0.000	0.000	0.000
351	A	345	GLU	-1	-0.747	-0.859	39.531	0.064	0.064	0.000	0.000	0.000	0.000
352	A	346	ASN	0	-0.056	-0.027	39.787	0.011	0.011	0.000	0.000	0.000	0.000
353	A	347	PHE	0	0.027	0.014	34.809	0.014	0.014	0.000	0.000	0.000	0.000
354	A	348	GLU	-1	-0.840	-0.901	35.639	0.128	0.128	0.000	0.000	0.000	0.000
355	A	349	GLY	0	0.012	0.001	36.083	0.013	0.013	0.000	0.000	0.000	0.000
356	A	350	GLY	0	-0.028	-0.022	35.356	0.012	0.012	0.000	0.000	0.000	0.000
357	A	351	LEU	0	0.039	0.029	29.842	0.019	0.019	0.000	0.000	0.000	0.000
358	A	352	LYS	1	0.881	0.944	31.613	-0.122	-0.122	0.000	0.000	0.000	0.000
359	A	353	ARG	1	0.919	0.944	32.871	-0.131	-0.131	0.000	0.000	0.000	0.000
360	A	354	ALA	0	-0.005	0.012	28.994	0.018	0.018	0.000	0.000	0.000	0.000
361	A	355	LEU	0	0.037	0.028	27.769	0.030	0.030	0.000	0.000	0.000	0.000
362	A	356	ALA	0	0.028	0.026	28.508	0.026	0.026	0.000	0.000	0.000	0.000
363	A	357	LYS	1	0.865	0.930	27.357	-0.271	-0.271	0.000	0.000	0.000	0.000
364	A	358	CYS	0	-0.019	0.002	24.551	0.015	0.015	0.000	0.000	0.000	0.000
365	A	359	GLY	0	-0.003	0.003	25.177	0.038	0.038	0.000	0.000	0.000	0.000
366	A	360	TYR	0	-0.104	-0.069	20.440	0.015	0.015	0.000	0.000	0.000	0.000
367	A	361	THR	0	0.025	-0.002	27.509	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	362	ASP	-1	-0.757	-0.846	27.516	0.266	0.266	0.000	0.000	0.000	0.000
369	A	363	LEU	0	0.078	0.032	27.355	0.029	0.029	0.000	0.000	0.000	0.000
370	A	364	LYS	1	0.878	0.943	21.635	-0.229	-0.229	0.000	0.000	0.000	0.000
371	A	365	SER	0	-0.106	-0.114	23.210	0.052	0.052	0.000	0.000	0.000	0.000
372	A	366	PHE	0	0.018	-0.006	22.431	0.061	0.061	0.000	0.000	0.000	0.000
373	A	367	GLN	0	-0.017	0.008	20.476	0.039	0.039	0.000	0.000	0.000	0.000
374	A	368	LYS	1	0.878	0.960	17.888	-0.425	-0.425	0.000	0.000	0.000	0.000
375	A	369	VAL	0	-0.039	0.008	18.925	0.066	0.066	0.000	0.000	0.000	0.000
376	A	370	SER	0	-0.019	-0.007	17.488	0.039	0.039	0.000	0.000	0.000	0.000
377	A	371	LEU	0	0.070	0.030	17.003	-0.076	-0.076	0.000	0.000	0.000	0.000
378	A	372	HIS	0	-0.096	-0.054	17.394	0.074	0.074	0.000	0.000	0.000	0.000
379	A	373	VAL	0	0.043	0.023	16.516	-0.033	-0.033	0.000	0.000	0.000	0.000
380	A	374	ASN	0	-0.037	-0.013	19.480	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)