FMO DATABASE

FMODB ID: G5221

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	380
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5936515.327082
FMO2-HF: Nuclear repulsion	5794498.107524
FMO2-HF: Total energy	-142017.219559
FMO2-MP2: Total energy	-142432.854553

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.
-2.903	3.509	1.344	-3.151	-4.605	-0.008

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 : -0.001 / 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	-0.005	0.012	2.948	-1.037	2.126	0.063	-1.462	-1.763	0.006
4	A	-2	PHE	0	0.047	0.000	3.031	0.342	1.484	0.068	-0.299	-0.912	-0.001
5	A	-1	GLN	0	-0.014	-0.007	2.442	-3.195	-1.088	1.213	-1.390	-1.930	-0.013
6	A	0	GLY	0	0.050	0.031	5.501	1.024	1.024	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.020	0.006	7.707	0.599	0.599	0.000	0.000	0.000	0.000
8	A	2	ARG	1	0.795	0.890	7.859	0.726	0.726	0.000	0.000	0.000	0.000
9	A	3	ASP	-1	-0.869	-0.928	9.587	-0.499	-0.499	0.000	0.000	0.000	0.000
10	A	4	HIS	0	-0.041	-0.007	11.388	0.256	0.256	0.000	0.000	0.000	0.000
11	A	5	VAL	0	-0.023	-0.005	13.825	0.023	0.023	0.000	0.000	0.000	0.000
12	A	6	GLU	-1	-0.884	-0.941	16.639	-0.580	-0.580	0.000	0.000	0.000	0.000
13	A	7	ILE	0	-0.080	-0.047	18.855	0.053	0.053	0.000	0.000	0.000	0.000
14	A	8	GLY	0	-0.004	-0.012	22.323	0.049	0.049	0.000	0.000	0.000	0.000
15	A	9	ILE	0	0.033	0.011	22.270	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	10	GLY	0	-0.026	0.002	21.254	0.024	0.024	0.000	0.000	0.000	0.000
17	A	11	ARG	1	0.897	0.955	21.635	0.440	0.440	0.000	0.000	0.000	0.000
18	A	12	GLU	-1	-0.890	-0.939	14.974	-0.963	-0.963	0.000	0.000	0.000	0.000
19	A	13	ALA	0	-0.048	-0.030	18.102	0.058	0.058	0.000	0.000	0.000	0.000
20	A	14	ARG	1	0.847	0.886	13.537	0.445	0.445	0.000	0.000	0.000	0.000
21	A	15	ARG	1	0.910	0.959	14.966	0.379	0.379	0.000	0.000	0.000	0.000
22	A	16	THR	0	-0.061	-0.043	15.813	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	17	TYR	0	-0.003	-0.014	14.384	0.034	0.034	0.000	0.000	0.000	0.000
24	A	18	SER	0	0.017	-0.019	19.891	0.007	0.007	0.000	0.000	0.000	0.000
25	A	19	LEU	0	0.018	-0.017	22.386	0.021	0.021	0.000	0.000	0.000	0.000
26	A	20	ASP	-1	-0.878	-0.942	24.436	0.052	0.052	0.000	0.000	0.000	0.000
27	A	21	ASP	-1	-0.863	-0.882	21.244	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	22	ILE	0	-0.053	-0.027	18.947	0.031	0.031	0.000	0.000	0.000	0.000
29	A	23	SER	0	0.014	0.007	21.557	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	24	VAL	0	-0.002	0.012	21.551	0.037	0.037	0.000	0.000	0.000	0.000
31	A	25	VAL	0	-0.026	-0.015	20.367	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	26	SER	0	-0.090	-0.050	22.813	0.027	0.027	0.000	0.000	0.000	0.000
33	A	27	SER	0	0.049	0.018	20.186	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	28	ARG	1	0.863	0.957	22.366	-0.427	-0.427	0.000	0.000	0.000	0.000
35	A	29	ARG	1	0.956	0.979	25.161	-0.285	-0.285	0.000	0.000	0.000	0.000
36	A	30	THR	0	0.039	0.029	28.790	0.006	0.006	0.000	0.000	0.000	0.000
37	A	31	ARG	1	0.852	0.921	27.471	-0.319	-0.319	0.000	0.000	0.000	0.000
38	A	32	SER	0	-0.046	-0.040	32.615	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	33	SER	0	0.068	0.010	35.116	0.003	0.003	0.000	0.000	0.000	0.000
40	A	34	LYS	1	0.908	0.952	36.124	-0.125	-0.125	0.000	0.000	0.000	0.000
41	A	35	ASP	-1	-0.820	-0.889	34.863	0.178	0.178	0.000	0.000	0.000	0.000
42	A	36	VAL	0	-0.077	-0.027	31.741	0.011	0.011	0.000	0.000	0.000	0.000
43	A	37	ASP	-1	-0.848	-0.893	33.232	0.132	0.132	0.000	0.000	0.000	0.000
44	A	38	THR	0	-0.041	-0.032	32.493	0.013	0.013	0.000	0.000	0.000	0.000
45	A	39	THR	0	-0.009	-0.024	34.064	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	40	TRP	0	-0.039	-0.023	31.201	0.011	0.011	0.000	0.000	0.000	0.000
47	A	41	HIS	0	0.003	0.009	33.074	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	42	ILE	0	-0.009	-0.005	32.337	0.006	0.006	0.000	0.000	0.000	0.000
49	A	43	ASP	-1	-0.813	-0.913	34.162	0.029	0.029	0.000	0.000	0.000	0.000
50	A	44	ALA	0	-0.054	-0.030	36.151	0.008	0.008	0.000	0.000	0.000	0.000
51	A	45	TYR	0	0.007	0.012	38.262	0.002	0.002	0.000	0.000	0.000	0.000
52	A	46	LYS	1	0.864	0.915	37.257	-0.103	-0.103	0.000	0.000	0.000	0.000
53	A	47	PHE	0	0.014	0.018	36.839	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	48	ASP	-1	-0.856	-0.941	37.541	0.092	0.092	0.000	0.000	0.000	0.000
55	A	49	LEU	0	-0.046	-0.017	36.560	0.011	0.011	0.000	0.000	0.000	0.000
56	A	50	PRO	0	-0.030	-0.013	31.677	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	51	PHE	0	-0.010	-0.029	33.031	0.002	0.002	0.000	0.000	0.000	0.000
58	A	52	MET	0	0.035	0.044	34.737	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	53	ASN	0	0.031	0.024	36.900	0.003	0.003	0.000	0.000	0.000	0.000
60	A	54	HIS	0	-0.037	-0.055	35.801	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	55	PRO	0	0.011	0.019	38.127	0.002	0.002	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.049	-0.053	41.221	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	57	ASP	-1	-0.764	-0.901	43.270	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	58	ALA	0	-0.010	0.016	44.746	0.002	0.002	0.000	0.000	0.000	0.000
65	A	59	LEU	0	-0.017	0.006	41.193	0.003	0.003	0.000	0.000	0.000	0.000
66	A	60	ALA	0	0.005	-0.002	44.500	0.002	0.002	0.000	0.000	0.000	0.000
67	A	61	SER	0	0.103	0.058	46.588	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	62	PRO	0	0.010	-0.023	49.286	0.002	0.002	0.000	0.000	0.000	0.000
69	A	63	GLU	-1	-0.942	-0.961	50.562	0.019	0.019	0.000	0.000	0.000	0.000
70	A	64	PHE	0	0.043	0.027	43.351	0.004	0.004	0.000	0.000	0.000	0.000
71	A	65	VAL	0	-0.055	-0.027	45.309	0.003	0.003	0.000	0.000	0.000	0.000
72	A	66	ILE	0	-0.006	-0.003	46.278	0.003	0.003	0.000	0.000	0.000	0.000
73	A	67	GLU	-1	-0.805	-0.888	48.124	0.040	0.040	0.000	0.000	0.000	0.000
74	A	68	MET	0	-0.029	-0.025	39.345	0.005	0.005	0.000	0.000	0.000	0.000
75	A	69	GLY	0	-0.055	-0.005	43.330	0.005	0.005	0.000	0.000	0.000	0.000
76	A	70	LYS	1	0.913	0.951	44.945	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	71	GLN	0	-0.098	-0.065	44.317	0.009	0.009	0.000	0.000	0.000	0.000
78	A	72	GLY	0	0.007	0.014	41.974	0.006	0.006	0.000	0.000	0.000	0.000
79	A	73	GLY	0	-0.024	-0.010	39.219	0.006	0.006	0.000	0.000	0.000	0.000
80	A	74	LEU	0	-0.021	-0.014	37.399	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	75	GLY	0	0.052	0.020	40.147	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	76	VAL	0	-0.058	-0.043	38.596	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	77	ILE	0	0.039	0.029	42.056	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	78	ASN	0	-0.019	-0.011	43.619	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	79	ALA	0	0.017	0.004	44.660	0.001	0.001	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.770	-0.853	44.239	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	81	GLY	0	-0.001	0.020	47.072	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	82	LEU	0	0.008	-0.021	48.020	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	83	TRP	0	-0.019	-0.008	49.034	0.001	0.001	0.000	0.000	0.000	0.000
90	A	84	GLY	0	0.066	0.028	51.936	0.002	0.002	0.000	0.000	0.000	0.000
91	A	85	ARG	1	0.779	0.909	48.607	0.031	0.031	0.000	0.000	0.000	0.000
92	A	86	HIS	0	-0.027	-0.023	54.373	0.001	0.001	0.000	0.000	0.000	0.000
93	A	87	ALA	0	0.026	0.009	57.115	0.001	0.001	0.000	0.000	0.000	0.000
94	A	88	ASP	-1	-0.879	-0.915	59.578	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	89	LEU	0	0.022	-0.003	51.929	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	90	ASP	-1	-0.853	-0.932	55.263	0.001	0.001	0.000	0.000	0.000	0.000
97	A	91	GLU	-1	-0.891	-0.936	56.791	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	92	ALA	0	-0.054	-0.036	54.804	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	93	ILE	0	0.009	-0.002	50.391	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	94	ALA	0	0.026	0.011	53.658	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	95	LYS	1	0.833	0.913	56.316	0.014	0.014	0.000	0.000	0.000	0.000
102	A	96	VAL	0	-0.017	-0.003	49.668	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	97	ILE	0	-0.002	0.013	51.853	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	98	ALA	0	0.014	0.004	53.576	0.000	0.000	0.000	0.000	0.000	0.000
105	A	99	ALA	0	-0.013	-0.005	53.965	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	100	TYR	0	-0.137	-0.100	47.400	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	101	GLU	-1	-0.859	-0.900	52.563	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	102	GLU	-1	-1.045	-1.013	54.949	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	103	GLY	0	-0.037	-0.034	55.624	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	104	ASP	-1	-0.899	-0.939	50.720	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	105	GLN	0	0.051	-0.003	44.799	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	106	ALA	0	-0.046	-0.005	48.827	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	107	ALA	0	-0.003	0.004	50.773	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	108	ALA	0	0.058	0.055	49.323	0.000	0.000	0.000	0.000	0.000	0.000
115	A	109	THR	0	-0.033	-0.036	46.924	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	110	ARG	1	0.915	0.970	49.052	0.034	0.034	0.000	0.000	0.000	0.000
117	A	111	THR	0	0.037	0.009	52.328	0.000	0.000	0.000	0.000	0.000	0.000
118	A	112	LEU	0	0.009	0.002	46.738	0.001	0.001	0.000	0.000	0.000	0.000
119	A	113	GLN	0	-0.100	-0.063	47.763	0.001	0.001	0.000	0.000	0.000	0.000
120	A	114	GLU	-1	-0.955	-0.983	50.642	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	115	LEU	0	-0.029	-0.006	52.593	0.001	0.001	0.000	0.000	0.000	0.000
122	A	116	HIS	0	-0.013	-0.017	47.734	0.002	0.002	0.000	0.000	0.000	0.000
123	A	117	ALA	0	-0.067	-0.020	51.086	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	118	ALA	0	-0.010	0.015	53.150	0.000	0.000	0.000	0.000	0.000	0.000
125	A	119	PRO	0	-0.026	-0.023	54.211	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	120	LEU	0	-0.017	-0.001	49.907	0.002	0.002	0.000	0.000	0.000	0.000
127	A	121	ASP	-1	-0.855	-0.916	54.080	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	122	THR	0	0.021	-0.023	52.920	0.001	0.001	0.000	0.000	0.000	0.000
129	A	123	GLU	-1	-0.938	-0.958	54.957	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	124	LEU	0	-0.012	0.020	56.458	0.002	0.002	0.000	0.000	0.000	0.000
131	A	125	LEU	0	-0.001	-0.012	49.429	0.002	0.002	0.000	0.000	0.000	0.000
132	A	126	SER	0	-0.036	-0.041	52.922	0.002	0.002	0.000	0.000	0.000	0.000
133	A	127	GLU	-1	-0.962	-0.968	54.293	0.000	0.000	0.000	0.000	0.000	0.000
134	A	128	ARG	1	0.841	0.905	53.108	0.008	0.008	0.000	0.000	0.000	0.000
135	A	129	ILE	0	-0.014	-0.014	48.995	0.002	0.002	0.000	0.000	0.000	0.000
136	A	130	ALA	0	-0.016	-0.006	51.615	0.003	0.003	0.000	0.000	0.000	0.000
137	A	131	GLN	0	0.025	0.024	54.266	0.001	0.001	0.000	0.000	0.000	0.000
138	A	132	VAL	0	0.014	0.003	47.886	0.002	0.002	0.000	0.000	0.000	0.000
139	A	133	ARG	1	0.833	0.916	50.643	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	134	ASP	-1	-0.906	-0.940	51.599	0.015	0.015	0.000	0.000	0.000	0.000
141	A	135	SER	0	-0.077	-0.049	51.126	0.002	0.002	0.000	0.000	0.000	0.000
142	A	136	GLY	0	-0.043	-0.022	51.400	0.003	0.003	0.000	0.000	0.000	0.000
143	A	137	GLU	-1	-0.913	-0.955	46.838	0.043	0.043	0.000	0.000	0.000	0.000
144	A	138	ILE	0	-0.047	-0.022	42.049	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	139	VAL	0	-0.010	0.007	44.940	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	140	ALA	0	0.010	0.010	40.442	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	141	VAL	0	0.002	-0.006	42.485	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	142	ARG	1	0.843	0.925	39.173	0.034	0.034	0.000	0.000	0.000	0.000
149	A	143	VAL	0	-0.007	-0.012	40.651	0.000	0.000	0.000	0.000	0.000	0.000
150	A	144	SER	0	-0.075	-0.078	39.819	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	145	PRO	0	-0.003	-0.028	36.216	0.000	0.000	0.000	0.000	0.000	0.000
152	A	146	GLN	0	-0.054	-0.031	38.404	0.004	0.004	0.000	0.000	0.000	0.000
153	A	147	ASN	0	-0.002	-0.004	41.670	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	148	VAL	0	0.009	0.022	39.655	0.004	0.004	0.000	0.000	0.000	0.000
155	A	149	ARG	1	0.825	0.886	38.967	0.073	0.073	0.000	0.000	0.000	0.000
156	A	150	GLU	-1	-0.954	-0.959	44.781	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	151	ILE	0	0.032	-0.002	45.886	0.004	0.004	0.000	0.000	0.000	0.000
158	A	152	ALA	0	0.012	0.010	43.334	0.004	0.004	0.000	0.000	0.000	0.000
159	A	153	PRO	0	0.019	0.000	45.378	0.004	0.004	0.000	0.000	0.000	0.000
160	A	154	ILE	0	-0.024	0.000	48.291	0.004	0.004	0.000	0.000	0.000	0.000
161	A	155	VAL	0	0.026	-0.002	45.345	0.003	0.003	0.000	0.000	0.000	0.000
162	A	156	ILE	0	0.029	0.023	43.790	0.003	0.003	0.000	0.000	0.000	0.000
163	A	157	LYS	1	0.852	0.941	47.808	0.012	0.012	0.000	0.000	0.000	0.000
164	A	158	ALA	0	-0.062	-0.043	50.898	0.002	0.002	0.000	0.000	0.000	0.000
165	A	159	GLY	0	-0.009	-0.013	50.098	0.002	0.002	0.000	0.000	0.000	0.000
166	A	160	ALA	0	-0.037	-0.004	44.677	0.003	0.003	0.000	0.000	0.000	0.000
167	A	161	ASP	-1	-0.821	-0.900	43.681	0.021	0.021	0.000	0.000	0.000	0.000
168	A	162	LEU	0	-0.059	-0.033	37.508	0.001	0.001	0.000	0.000	0.000	0.000
169	A	163	LEU	0	0.000	0.012	39.858	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	164	VAL	0	-0.005	-0.014	35.910	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	165	ILE	0	0.005	0.016	35.986	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	166	GLN	0	0.012	-0.011	33.784	0.000	0.000	0.000	0.000	0.000	0.000
173	A	167	GLY	0	0.032	0.005	34.712	0.001	0.001	0.000	0.000	0.000	0.000
174	A	168	THR	0	-0.021	-0.009	33.274	0.001	0.001	0.000	0.000	0.000	0.000
175	A	169	LEU	0	-0.056	-0.031	27.732	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	170	ILE	0	-0.054	0.005	30.478	0.002	0.002	0.000	0.000	0.000	0.000
177	A	171	SER	0	-0.007	-0.031	29.529	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	172	ALA	0	-0.001	-0.010	29.640	0.010	0.010	0.000	0.000	0.000	0.000
179	A	173	GLU	-1	-0.859	-0.917	31.063	-0.107	-0.107	0.000	0.000	0.000	0.000
180	A	174	HIS	0	0.007	0.022	32.380	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	175	VAL	0	-0.003	0.004	34.432	0.004	0.004	0.000	0.000	0.000	0.000
182	A	176	ASN	0	0.002	0.004	37.026	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	177	THR	0	-0.027	-0.016	40.592	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	178	GLY	0	0.001	0.010	43.860	0.001	0.001	0.000	0.000	0.000	0.000
185	A	179	GLY	0	-0.024	-0.040	43.652	0.000	0.000	0.000	0.000	0.000	0.000
186	A	180	GLU	-1	-0.832	-0.906	39.768	-0.084	-0.084	0.000	0.000	0.000	0.000
187	A	181	ALA	0	-0.035	-0.021	39.666	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	182	LEU	0	0.000	0.022	39.158	0.005	0.005	0.000	0.000	0.000	0.000
189	A	183	ASN	0	-0.020	-0.035	36.233	0.007	0.007	0.000	0.000	0.000	0.000
190	A	184	LEU	0	0.045	0.027	33.415	0.007	0.007	0.000	0.000	0.000	0.000
191	A	185	LYS	1	0.924	0.966	31.501	0.074	0.074	0.000	0.000	0.000	0.000
192	A	186	GLU	-1	-0.939	-0.956	35.519	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	187	PHE	0	0.014	0.000	39.152	0.006	0.006	0.000	0.000	0.000	0.000
194	A	188	ILE	0	0.005	-0.003	34.606	0.005	0.005	0.000	0.000	0.000	0.000
195	A	189	GLY	0	-0.013	-0.005	38.039	0.006	0.006	0.000	0.000	0.000	0.000
196	A	190	SER	0	-0.105	-0.059	38.981	0.004	0.004	0.000	0.000	0.000	0.000
197	A	191	LEU	0	-0.046	-0.014	40.438	0.003	0.003	0.000	0.000	0.000	0.000
198	A	192	ASP	-1	-0.915	-0.949	42.015	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	193	VAL	0	-0.037	-0.016	41.440	0.005	0.005	0.000	0.000	0.000	0.000
200	A	194	PRO	0	-0.022	0.000	36.992	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	195	VAL	0	0.014	-0.002	35.638	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	196	ILE	0	-0.008	-0.001	32.395	0.002	0.002	0.000	0.000	0.000	0.000
203	A	197	ALA	0	0.015	0.001	31.871	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	198	GLY	0	0.023	0.016	30.483	0.001	0.001	0.000	0.000	0.000	0.000
205	A	199	GLY	0	0.029	0.028	29.926	0.003	0.003	0.000	0.000	0.000	0.000
206	A	200	VAL	0	-0.015	-0.017	24.562	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	201	ASN	0	0.044	0.002	23.777	0.030	0.030	0.000	0.000	0.000	0.000
208	A	202	ASP	-1	-0.799	-0.869	20.455	-0.276	-0.276	0.000	0.000	0.000	0.000
209	A	203	TYR	0	-0.033	-0.045	16.300	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	204	THR	0	0.019	0.007	19.337	0.023	0.023	0.000	0.000	0.000	0.000
211	A	205	THR	0	-0.057	-0.058	21.355	0.028	0.028	0.000	0.000	0.000	0.000
212	A	206	ALA	0	0.008	0.005	22.005	0.024	0.024	0.000	0.000	0.000	0.000
213	A	207	LEU	0	0.021	0.018	20.007	0.023	0.023	0.000	0.000	0.000	0.000
214	A	208	HIS	0	-0.027	-0.032	23.312	0.033	0.033	0.000	0.000	0.000	0.000
215	A	209	MET	0	0.038	0.035	26.469	0.014	0.014	0.000	0.000	0.000	0.000
216	A	210	MET	0	-0.034	0.012	22.642	0.014	0.014	0.000	0.000	0.000	0.000
217	A	211	ARG	1	0.754	0.834	22.304	0.160	0.160	0.000	0.000	0.000	0.000
218	A	212	THR	0	-0.087	-0.063	28.874	0.005	0.005	0.000	0.000	0.000	0.000
219	A	213	GLY	0	0.044	0.022	31.208	0.004	0.004	0.000	0.000	0.000	0.000
220	A	214	ALA	0	0.010	0.023	30.733	0.009	0.009	0.000	0.000	0.000	0.000
221	A	215	VAL	0	0.022	0.016	30.877	0.003	0.003	0.000	0.000	0.000	0.000
222	A	216	GLY	0	-0.013	-0.004	29.653	0.015	0.015	0.000	0.000	0.000	0.000
223	A	217	ILE	0	-0.043	-0.023	26.017	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	218	ILE	0	0.024	0.014	28.143	0.012	0.012	0.000	0.000	0.000	0.000
225	A	219	VAL	0	-0.003	-0.004	23.501	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	220	GLY	0	0.042	0.007	26.775	0.014	0.014	0.000	0.000	0.000	0.000
227	A	221	GLY	0	-0.039	-0.029	28.256	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	222	GLY	0	0.011	0.015	31.676	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	223	GLU	-1	-0.899	-0.947	33.035	-0.029	-0.029	0.000	0.000	0.000	0.000
230	A	224	ASN	0	-0.049	-0.043	32.388	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	225	THR	0	0.015	0.004	35.293	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	226	ASN	0	0.042	0.017	31.899	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	227	SER	0	-0.014	-0.024	30.800	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	228	LEU	0	-0.015	-0.016	32.455	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	229	ALA	0	-0.048	-0.017	35.831	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	230	LEU	0	-0.050	-0.042	33.343	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	231	GLY	0	0.011	0.036	31.644	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	232	MET	0	-0.086	-0.045	28.275	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	233	GLU	-1	-0.864	-0.906	27.187	-0.104	-0.104	0.000	0.000	0.000	0.000
240	A	234	VAL	0	-0.021	-0.007	24.450	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	235	SER	0	0.005	0.022	21.091	0.007	0.007	0.000	0.000	0.000	0.000
242	A	236	MET	0	0.045	0.004	21.760	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	237	ALA	0	0.032	0.024	19.576	0.013	0.013	0.000	0.000	0.000	0.000
244	A	238	THR	0	-0.029	-0.017	16.154	0.018	0.018	0.000	0.000	0.000	0.000
245	A	239	ALA	0	0.023	0.023	18.041	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	240	ILE	0	-0.006	0.002	20.501	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	241	ALA	0	0.026	0.021	15.578	0.015	0.015	0.000	0.000	0.000	0.000
248	A	242	ASP	-1	-0.815	-0.871	15.430	-0.345	-0.345	0.000	0.000	0.000	0.000
249	A	243	VAL	0	0.019	-0.003	17.073	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	244	ALA	0	0.013	-0.001	18.142	0.016	0.016	0.000	0.000	0.000	0.000
251	A	245	ALA	0	-0.070	-0.029	14.544	0.039	0.039	0.000	0.000	0.000	0.000
252	A	246	ALA	0	0.020	0.011	16.362	0.004	0.004	0.000	0.000	0.000	0.000
253	A	247	ARG	1	0.841	0.903	19.194	-0.124	-0.124	0.000	0.000	0.000	0.000
254	A	248	ARG	1	0.792	0.873	12.356	-0.053	-0.053	0.000	0.000	0.000	0.000
255	A	249	ASP	-1	-0.755	-0.837	15.877	-0.053	-0.053	0.000	0.000	0.000	0.000
256	A	250	TYR	0	0.040	0.034	18.766	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	251	LEU	0	-0.032	0.005	21.630	0.007	0.007	0.000	0.000	0.000	0.000
258	A	252	ASP	-1	-0.963	-0.987	19.530	0.120	0.120	0.000	0.000	0.000	0.000
259	A	253	GLU	-1	-0.809	-0.866	21.580	-0.105	-0.105	0.000	0.000	0.000	0.000
260	A	254	THR	0	-0.083	-0.056	23.212	0.000	0.000	0.000	0.000	0.000	0.000
261	A	255	GLY	0	-0.039	-0.007	25.087	0.002	0.002	0.000	0.000	0.000	0.000
262	A	256	GLY	0	-0.024	-0.016	25.925	0.014	0.014	0.000	0.000	0.000	0.000
263	A	257	ARG	1	0.788	0.888	27.089	0.004	0.004	0.000	0.000	0.000	0.000
264	A	258	TYR	0	-0.039	-0.050	23.851	0.013	0.013	0.000	0.000	0.000	0.000
265	A	259	VAL	0	-0.026	0.001	26.000	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	260	HIS	0	0.030	0.010	25.914	0.010	0.010	0.000	0.000	0.000	0.000
267	A	261	ILE	0	-0.037	-0.001	22.146	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	262	ILE	0	0.012	0.003	26.245	0.018	0.018	0.000	0.000	0.000	0.000
269	A	263	ALA	0	-0.015	-0.003	26.465	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	264	ASP	-1	-0.744	-0.880	28.241	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	265	GLY	0	0.056	0.029	29.876	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	266	SER	0	-0.033	-0.024	27.983	0.003	0.003	0.000	0.000	0.000	0.000
273	A	267	ILE	0	-0.052	-0.029	29.144	0.013	0.013	0.000	0.000	0.000	0.000
274	A	268	GLU	-1	-0.772	-0.862	31.813	0.009	0.009	0.000	0.000	0.000	0.000
275	A	269	ASN	0	-0.005	0.006	32.278	0.015	0.015	0.000	0.000	0.000	0.000
276	A	270	SER	0	0.007	-0.021	32.711	0.004	0.004	0.000	0.000	0.000	0.000
277	A	271	GLY	0	-0.015	-0.006	30.227	0.013	0.013	0.000	0.000	0.000	0.000
278	A	272	ASP	-1	-0.746	-0.879	28.316	0.071	0.071	0.000	0.000	0.000	0.000
279	A	273	VAL	0	0.032	0.021	27.848	0.005	0.005	0.000	0.000	0.000	0.000
280	A	274	VAL	0	-0.063	-0.037	26.363	0.016	0.016	0.000	0.000	0.000	0.000
281	A	275	LYS	1	0.819	0.919	24.075	-0.054	-0.054	0.000	0.000	0.000	0.000
282	A	276	ALA	0	0.077	0.039	23.185	0.010	0.010	0.000	0.000	0.000	0.000
283	A	277	ILE	0	0.005	0.003	23.689	0.008	0.008	0.000	0.000	0.000	0.000
284	A	278	ALA	0	-0.075	-0.037	21.257	0.023	0.023	0.000	0.000	0.000	0.000
285	A	279	CYS	0	-0.062	-0.026	19.042	0.036	0.036	0.000	0.000	0.000	0.000
286	A	280	GLY	0	-0.016	-0.011	19.053	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	281	ALA	0	0.002	0.009	21.051	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	282	ASP	-1	-0.778	-0.861	24.691	0.155	0.155	0.000	0.000	0.000	0.000
289	A	283	ALA	0	0.009	0.006	27.321	0.006	0.006	0.000	0.000	0.000	0.000
290	A	284	VAL	0	-0.075	-0.041	28.871	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	285	VAL	0	0.019	0.021	31.225	0.003	0.003	0.000	0.000	0.000	0.000
292	A	286	LEU	0	-0.011	-0.002	33.662	0.001	0.001	0.000	0.000	0.000	0.000
293	A	287	GLY	0	0.045	-0.003	36.309	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	288	SER	0	0.028	-0.012	37.546	0.001	0.001	0.000	0.000	0.000	0.000
295	A	289	PRO	0	-0.033	-0.004	36.477	0.002	0.002	0.000	0.000	0.000	0.000
296	A	290	LEU	0	-0.024	-0.026	39.737	0.004	0.004	0.000	0.000	0.000	0.000
297	A	291	ALA	0	0.012	0.003	42.196	0.000	0.000	0.000	0.000	0.000	0.000
298	A	292	ARG	0	0.005	-0.021	43.312	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	293	ALA	0	-0.037	-0.007	45.607	0.002	0.002	0.000	0.000	0.000	0.000
300	A	294	GLU	-1	-0.860	-0.920	47.380	0.016	0.016	0.000	0.000	0.000	0.000
301	A	295	GLU	-1	-0.796	-0.916	48.974	0.030	0.030	0.000	0.000	0.000	0.000
302	A	296	ALA	0	-0.064	-0.011	46.764	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	297	ALA	0	-0.004	-0.018	48.505	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	298	GLY	0	-0.020	-0.017	48.858	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	299	LYS	1	0.773	0.881	49.886	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	300	GLY	0	0.122	0.075	47.713	0.000	0.000	0.000	0.000	0.000	0.000
307	A	301	TYR	0	-0.079	-0.054	46.714	0.000	0.000	0.000	0.000	0.000	0.000
308	A	302	PHE	0	-0.023	-0.023	38.902	0.002	0.002	0.000	0.000	0.000	0.000
309	A	303	TRP	0	0.078	0.031	42.675	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	304	PRO	0	0.022	0.065	38.896	0.002	0.002	0.000	0.000	0.000	0.000
311	A	305	ALA	0	0.089	0.014	40.950	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	306	VAL	0	-0.067	-0.036	38.081	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	307	ALA	0	0.018	0.011	41.284	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	308	ALA	0	0.051	0.030	43.648	0.000	0.000	0.000	0.000	0.000	0.000
315	A	309	HIS	0	-0.014	0.015	42.492	0.001	0.001	0.000	0.000	0.000	0.000
316	A	310	PRO	0	0.046	0.017	45.317	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	311	ARG	1	0.892	0.933	46.323	0.067	0.067	0.000	0.000	0.000	0.000
318	A	312	PHE	0	-0.025	-0.020	38.486	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	313	PRO	0	0.011	0.031	42.011	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	314	ARG	1	0.835	0.899	35.703	0.087	0.087	0.000	0.000	0.000	0.000
321	A	315	GLY	0	0.040	0.012	38.543	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	316	VAL	0	-0.027	-0.008	40.694	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	317	VAL	0	0.011	0.009	42.609	0.001	0.001	0.000	0.000	0.000	0.000
324	A	318	THR	0	-0.010	-0.005	40.910	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	319	GLU	-1	-0.811	-0.875	44.270	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	320	SER	0	-0.068	-0.041	44.382	0.001	0.001	0.000	0.000	0.000	0.000
327	A	321	VAL	0	-0.007	0.000	42.757	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	322	ASP	-1	-0.890	-0.963	44.570	0.021	0.021	0.000	0.000	0.000	0.000
329	A	323	LEU	0	-0.085	-0.045	46.182	0.004	0.004	0.000	0.000	0.000	0.000
330	A	324	ASP	-1	-0.956	-0.979	49.643	0.024	0.024	0.000	0.000	0.000	0.000
331	A	325	GLU	-1	-0.964	-0.992	53.338	0.027	0.027	0.000	0.000	0.000	0.000
332	A	326	ALA	0	-0.040	-0.009	53.505	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	327	ALA	0	0.021	0.021	50.612	0.002	0.002	0.000	0.000	0.000	0.000
334	A	328	PRO	0	-0.007	0.019	46.714	0.002	0.002	0.000	0.000	0.000	0.000
335	A	329	SER	0	0.054	0.018	49.064	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	330	LEU	0	0.047	0.000	43.116	0.004	0.004	0.000	0.000	0.000	0.000
337	A	331	GLU	-1	-0.951	-0.953	44.703	0.057	0.057	0.000	0.000	0.000	0.000
338	A	332	GLN	0	-0.026	-0.006	45.094	0.004	0.004	0.000	0.000	0.000	0.000
339	A	333	ILE	0	0.022	0.011	41.217	0.007	0.007	0.000	0.000	0.000	0.000
340	A	334	LEU	0	-0.001	-0.012	39.423	0.007	0.007	0.000	0.000	0.000	0.000
341	A	335	HIS	1	0.798	0.871	40.348	-0.064	-0.064	0.000	0.000	0.000	0.000
342	A	336	GLY	0	-0.069	-0.015	42.796	0.005	0.005	0.000	0.000	0.000	0.000
343	A	337	PRO	0	-0.047	-0.036	44.443	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	338	SER	0	0.017	0.011	41.920	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	339	THR	0	-0.017	-0.013	44.432	0.003	0.003	0.000	0.000	0.000	0.000
346	A	340	MET	0	0.021	0.042	43.035	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	341	PRO	0	-0.098	-0.054	40.653	0.005	0.005	0.000	0.000	0.000	0.000
348	A	342	TRP	0	0.002	-0.016	38.353	0.008	0.008	0.000	0.000	0.000	0.000
349	A	343	GLY	0	-0.013	0.000	36.234	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	344	VAL	0	0.065	0.032	36.826	0.002	0.002	0.000	0.000	0.000	0.000
351	A	345	GLU	-1	-0.746	-0.855	39.372	0.048	0.048	0.000	0.000	0.000	0.000
352	A	346	ASN	0	-0.058	-0.031	39.875	0.010	0.010	0.000	0.000	0.000	0.000
353	A	347	PHE	0	0.026	0.018	34.639	0.012	0.012	0.000	0.000	0.000	0.000
354	A	348	GLU	-1	-0.861	-0.902	35.722	0.110	0.110	0.000	0.000	0.000	0.000
355	A	349	GLY	0	0.015	0.000	36.160	0.013	0.013	0.000	0.000	0.000	0.000
356	A	350	GLY	0	-0.040	-0.027	35.115	0.012	0.012	0.000	0.000	0.000	0.000
357	A	351	LEU	0	0.042	0.028	29.776	0.017	0.017	0.000	0.000	0.000	0.000
358	A	352	LYS	1	0.885	0.932	31.579	-0.110	-0.110	0.000	0.000	0.000	0.000
359	A	353	ARG	1	0.932	0.952	33.093	-0.111	-0.111	0.000	0.000	0.000	0.000
360	A	354	ALA	0	0.006	0.020	29.026	0.017	0.017	0.000	0.000	0.000	0.000
361	A	355	LEU	0	0.035	0.028	27.676	0.027	0.027	0.000	0.000	0.000	0.000
362	A	356	ALA	0	0.036	0.034	28.572	0.026	0.026	0.000	0.000	0.000	0.000
363	A	357	LYS	1	0.885	0.942	27.882	-0.223	-0.223	0.000	0.000	0.000	0.000
364	A	358	CYS	0	-0.045	-0.017	24.813	0.016	0.016	0.000	0.000	0.000	0.000
365	A	359	GLY	0	-0.019	-0.001	25.242	0.039	0.039	0.000	0.000	0.000	0.000
366	A	360	TYR	0	-0.081	-0.056	20.524	0.023	0.023	0.000	0.000	0.000	0.000
367	A	361	THR	0	0.034	-0.002	27.530	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	362	ASP	-1	-0.756	-0.832	27.472	0.255	0.255	0.000	0.000	0.000	0.000
369	A	363	LEU	0	0.078	0.029	27.334	0.027	0.027	0.000	0.000	0.000	0.000
370	A	364	LYS	1	0.875	0.945	21.483	-0.221	-0.221	0.000	0.000	0.000	0.000
371	A	365	SER	0	-0.124	-0.114	23.034	0.050	0.050	0.000	0.000	0.000	0.000
372	A	366	PHE	0	0.005	-0.025	22.226	0.061	0.061	0.000	0.000	0.000	0.000
373	A	367	GLN	0	0.016	0.027	20.262	0.033	0.033	0.000	0.000	0.000	0.000
374	A	368	LYS	1	0.887	0.956	17.413	-0.451	-0.451	0.000	0.000	0.000	0.000
375	A	369	VAL	0	-0.081	-0.016	17.993	0.083	0.083	0.000	0.000	0.000	0.000
376	A	370	SER	0	-0.021	-0.022	17.198	0.018	0.018	0.000	0.000	0.000	0.000
377	A	371	LEU	0	0.053	0.019	16.743	-0.068	-0.068	0.000	0.000	0.000	0.000
378	A	372	HIS	0	-0.093	-0.052	17.320	0.059	0.059	0.000	0.000	0.000	0.000
379	A	373	VAL	0	0.055	0.036	16.293	-0.026	-0.026	0.000	0.000	0.000	0.000
380	A	374	ASN	0	-0.028	-0.011	19.280	0.022	0.022	0.000	0.000	0.000	0.000

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