FMO DATABASE

FMODB ID: 5N2RZ

Calculation Name: 4RM7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RM7

Chain ID: A

ChEMBL ID:

UniProt ID: C7N4Y3

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	379
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6435816.514967
FMO2-HF: Nuclear repulsion	6284483.342512
FMO2-HF: Total energy	-151333.172455
FMO2-MP2: Total energy	-151771.024971

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:ASN)

Summations of interaction energy for fragment #1(A:-1: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.
-9.094	-11.646	12.367	-4.508	-5.305	0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.002

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	0.040	0.029	2.718	-1.774	0.984	0.549	-1.194	-2.113	0.006
4	A	2	TYR	0	0.038	0.000	4.981	-1.586	-1.599	-0.001	-0.003	0.018	0.000
5	A	3	ASP	-1	-0.924	-0.950	4.884	-0.756	-0.756	0.000	0.000	0.000	0.000
6	A	4	GLY	0	0.002	-0.008	4.195	-1.028	-0.986	-0.001	-0.030	-0.011	0.000
7	A	5	LEU	0	-0.080	-0.016	6.195	0.216	0.216	0.000	0.000	0.000	0.000
8	A	6	SER	0	-0.031	-0.048	9.667	-0.222	-0.222	0.000	0.000	0.000	0.000
9	A	7	ARG	1	0.970	0.958	12.781	0.480	0.480	0.000	0.000	0.000	0.000
10	A	8	ASP	-1	-0.809	-0.876	15.160	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.707	-0.809	12.822	0.006	0.006	0.000	0.000	0.000	0.000
12	A	10	GLN	0	-0.053	-0.030	9.891	0.082	0.082	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.846	0.923	14.259	0.121	0.121	0.000	0.000	0.000	0.000
14	A	12	LEU	0	0.015	0.025	17.055	0.033	0.033	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.018	0.003	12.329	0.027	0.027	0.000	0.000	0.000	0.000
16	A	14	ASN	0	-0.021	-0.003	16.604	0.084	0.084	0.000	0.000	0.000	0.000
17	A	15	HIS	0	-0.026	-0.009	18.927	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	16	VAL	0	0.013	0.004	19.179	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.864	0.917	14.681	-0.616	-0.616	0.000	0.000	0.000	0.000
20	A	18	GLU	-1	-0.965	-0.970	20.425	0.188	0.188	0.000	0.000	0.000	0.000
21	A	19	TYR	0	-0.025	-0.032	23.758	0.001	0.001	0.000	0.000	0.000	0.000
22	A	20	GLY	0	0.017	-0.008	22.814	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.935	-0.985	20.291	0.464	0.464	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.813	0.927	24.602	-0.222	-0.222	0.000	0.000	0.000	0.000
25	A	23	TYR	0	-0.083	-0.071	27.292	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	24	PHE	0	-0.025	-0.012	24.941	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	25	THR	0	0.061	0.037	25.999	0.020	0.020	0.000	0.000	0.000	0.000
28	A	26	PRO	0	0.029	-0.009	27.165	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.006	-0.003	29.280	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.010	0.002	30.866	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.023	0.025	25.903	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	30	SER	0	-0.014	0.000	30.070	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.830	0.890	32.647	-0.207	-0.207	0.000	0.000	0.000	0.000
34	A	32	TRP	0	0.046	0.004	29.399	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	33	ARG	1	0.799	0.889	25.730	-0.418	-0.418	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.862	0.927	32.586	-0.202	-0.202	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.844	-0.913	36.206	0.192	0.192	0.000	0.000	0.000	0.000
38	A	36	GLN	0	-0.019	0.003	34.206	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.014	0.011	33.399	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	38	LEU	0	0.002	0.013	28.783	0.003	0.003	0.000	0.000	0.000	0.000
41	A	39	PRO	0	0.016	-0.004	33.472	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.788	-0.885	34.715	0.176	0.176	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.822	-0.869	34.547	0.183	0.183	0.000	0.000	0.000	0.000
44	A	42	VAL	0	0.008	0.014	29.857	0.002	0.002	0.000	0.000	0.000	0.000
45	A	43	VAL	0	-0.002	0.008	30.535	0.016	0.016	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.789	0.885	31.779	-0.135	-0.135	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.022	-0.004	30.638	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	46	PHE	0	-0.034	-0.005	23.937	0.011	0.011	0.000	0.000	0.000	0.000
49	A	47	VAL	0	-0.038	-0.026	27.846	0.007	0.007	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.861	-0.905	30.365	0.129	0.129	0.000	0.000	0.000	0.000
51	A	49	LEU	0	-0.029	-0.006	24.157	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.839	-0.924	25.366	0.099	0.099	0.000	0.000	0.000	0.000
53	A	51	PHE	0	0.000	-0.012	22.408	0.018	0.018	0.000	0.000	0.000	0.000
54	A	52	ASN	0	-0.013	-0.039	20.865	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	53	GLY	0	-0.004	0.004	22.621	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	54	PHE	0	-0.036	-0.023	17.639	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	55	GLY	0	-0.008	-0.010	22.983	0.009	0.009	0.000	0.000	0.000	0.000
58	A	56	VAL	0	-0.025	-0.006	21.303	0.021	0.021	0.000	0.000	0.000	0.000
59	A	57	ILE	0	0.077	0.044	23.821	0.014	0.014	0.000	0.000	0.000	0.000
60	A	58	HIS	0	-0.029	-0.005	26.791	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.863	0.915	26.875	-0.129	-0.129	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.872	0.903	22.227	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	61	ASN	0	-0.061	-0.027	23.946	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	62	HIS	0	0.006	-0.010	27.514	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.913	0.972	25.473	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	64	THR	0	-0.023	-0.021	23.425	0.003	0.003	0.000	0.000	0.000	0.000
67	A	65	TYR	0	-0.004	-0.020	23.560	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.789	-0.834	19.669	0.081	0.081	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.022	0.011	17.485	0.038	0.038	0.000	0.000	0.000	0.000
70	A	68	PHE	0	-0.022	-0.021	10.380	0.061	0.061	0.000	0.000	0.000	0.000
71	A	69	ALA	0	0.012	0.008	15.416	0.079	0.079	0.000	0.000	0.000	0.000
72	A	70	GLN	0	-0.004	-0.019	17.799	0.049	0.049	0.000	0.000	0.000	0.000
73	A	71	VAL	0	-0.007	-0.005	12.922	0.036	0.036	0.000	0.000	0.000	0.000
74	A	72	LEU	0	0.001	0.003	11.516	0.057	0.057	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.006	-0.003	15.238	0.014	0.014	0.000	0.000	0.000	0.000
76	A	74	ILE	0	-0.005	0.002	18.287	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	75	GLU	-1	-0.760	-0.830	11.255	1.838	1.838	0.000	0.000	0.000	0.000
78	A	76	GLU	-1	-0.739	-0.830	15.503	0.870	0.870	0.000	0.000	0.000	0.000
79	A	77	LEU	0	0.013	0.008	17.021	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	78	SER	0	0.003	-0.002	18.483	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	79	ARG	1	0.741	0.837	14.350	-0.923	-0.923	0.000	0.000	0.000	0.000
82	A	80	ILE	0	-0.059	-0.025	18.205	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	81	SER	0	-0.053	-0.054	20.723	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	82	GLY	0	-0.008	-0.001	21.313	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	83	ALA	0	-0.017	-0.026	22.336	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	84	CYS	0	-0.041	0.002	22.987	0.016	0.016	0.000	0.000	0.000	0.000
87	A	85	LEU	0	-0.016	-0.011	23.273	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.024	0.001	25.914	0.010	0.010	0.000	0.000	0.000	0.000
89	A	87	PHE	0	0.046	0.035	24.529	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	88	GLN	0	0.066	0.025	21.970	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	89	ASN	0	-0.042	-0.013	23.922	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	90	ASP	-1	-0.854	-0.940	27.240	0.247	0.247	0.000	0.000	0.000	0.000
93	A	91	LEU	0	0.005	0.001	23.269	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.003	0.010	25.312	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	93	GLN	0	0.047	0.015	27.354	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.010	0.033	29.905	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	95	GLN	0	-0.038	-0.021	24.659	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	96	ILE	0	-0.017	-0.022	29.094	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	97	LEU	0	0.004	0.007	31.738	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.757	-0.854	31.012	0.138	0.138	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.043	0.009	31.697	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	100	PHE	0	0.038	0.002	33.079	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	101	ALA	0	-0.013	0.016	36.978	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	102	SER	0	0.011	0.004	38.957	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	103	SER	0	0.027	-0.009	39.516	0.003	0.003	0.000	0.000	0.000	0.000
106	A	104	ALA	0	-0.013	-0.004	40.955	0.002	0.002	0.000	0.000	0.000	0.000
107	A	105	GLN	0	0.026	0.008	42.187	0.002	0.002	0.000	0.000	0.000	0.000
108	A	106	THR	0	0.009	0.005	37.322	0.004	0.004	0.000	0.000	0.000	0.000
109	A	107	SER	0	-0.024	0.007	38.738	0.006	0.006	0.000	0.000	0.000	0.000
110	A	108	PRO	0	0.022	0.024	40.144	0.003	0.003	0.000	0.000	0.000	0.000
111	A	109	PHE	0	0.057	0.023	37.675	0.003	0.003	0.000	0.000	0.000	0.000
112	A	110	ARG	1	0.792	0.876	30.445	-0.136	-0.136	0.000	0.000	0.000	0.000
113	A	111	THR	0	-0.042	-0.027	36.127	0.002	0.002	0.000	0.000	0.000	0.000
114	A	112	GLU	-1	-0.790	-0.869	38.372	0.142	0.142	0.000	0.000	0.000	0.000
115	A	113	TYR	0	0.012	0.016	29.178	0.007	0.007	0.000	0.000	0.000	0.000
116	A	114	GLN	0	0.011	0.002	33.695	0.010	0.010	0.000	0.000	0.000	0.000
117	A	115	ASP	-1	-0.875	-0.935	35.189	0.107	0.107	0.000	0.000	0.000	0.000
118	A	116	THR	0	-0.092	-0.070	37.014	0.002	0.002	0.000	0.000	0.000	0.000
119	A	117	GLY	0	0.020	0.016	32.978	0.007	0.007	0.000	0.000	0.000	0.000
120	A	118	ARG	1	0.739	0.846	33.064	-0.173	-0.173	0.000	0.000	0.000	0.000
121	A	119	LEU	0	0.014	0.006	32.096	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	120	SER	0	-0.049	-0.053	36.392	0.004	0.004	0.000	0.000	0.000	0.000
123	A	121	TYR	0	-0.086	-0.075	34.008	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	122	ALA	0	0.040	0.030	36.097	0.010	0.010	0.000	0.000	0.000	0.000
125	A	123	LEU	0	-0.034	-0.020	31.618	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	124	ALA	0	-0.007	-0.003	35.150	0.011	0.011	0.000	0.000	0.000	0.000
127	A	125	ILE	0	0.034	0.011	32.662	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	126	SER	0	0.022	-0.004	33.554	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	127	GLU	-1	-0.707	-0.823	35.580	0.135	0.135	0.000	0.000	0.000	0.000
130	A	128	PRO	0	0.008	0.004	37.378	0.008	0.008	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.885	-0.901	36.991	0.157	0.157	0.000	0.000	0.000	0.000
132	A	137	MET	0	-0.050	0.013	36.534	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.785	0.828	40.013	-0.142	-0.142	0.000	0.000	0.000	0.000
134	A	139	THR	0	-0.016	-0.020	42.382	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	140	HIS	0	-0.014	-0.007	44.453	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	141	VAL	0	0.016	0.002	46.737	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	THR	0	0.020	0.013	49.274	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.913	0.950	52.859	-0.059	-0.059	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.904	-0.911	56.232	0.070	0.070	0.000	0.000	0.000	0.000
140	A	145	GLY	0	-0.015	-0.026	59.102	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.992	-0.980	61.102	0.053	0.053	0.000	0.000	0.000	0.000
142	A	147	THR	0	-0.016	-0.037	57.793	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.018	-0.015	52.605	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	VAL	0	0.005	0.015	53.297	0.002	0.002	0.000	0.000	0.000	0.000
145	A	150	MET	0	-0.019	-0.001	45.252	0.003	0.003	0.000	0.000	0.000	0.000
146	A	151	ASN	0	-0.007	-0.009	48.991	0.002	0.002	0.000	0.000	0.000	0.000
147	A	152	GLY	0	0.047	0.018	45.540	0.001	0.001	0.000	0.000	0.000	0.000
148	A	153	THR	0	-0.078	-0.041	42.759	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.738	0.876	38.854	-0.150	-0.150	0.000	0.000	0.000	0.000
150	A	155	MET	0	0.021	0.005	36.654	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	156	PHE	0	-0.009	-0.002	32.778	0.008	0.008	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.008	0.020	33.646	0.011	0.011	0.000	0.000	0.000	0.000
153	A	158	ASN	0	0.035	0.000	31.584	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	159	ASN	0	0.025	0.004	34.129	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	160	GLY	0	0.018	0.002	36.921	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.864	-0.921	39.406	0.156	0.156	0.000	0.000	0.000	0.000
157	A	162	TYR	0	-0.077	-0.060	40.953	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	163	ALA	0	-0.001	0.022	38.902	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	164	PRO	0	0.003	-0.007	40.923	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	165	ALA	0	-0.025	-0.004	42.084	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	166	LEU	0	0.012	0.009	39.979	0.010	0.010	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.000	0.000	36.146	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	168	VAL	0	0.011	0.006	38.288	0.011	0.011	0.000	0.000	0.000	0.000
164	A	169	SER	0	-0.030	-0.033	37.487	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.012	-0.008	39.632	0.003	0.003	0.000	0.000	0.000	0.000
166	A	171	TYR	0	-0.013	0.009	41.704	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.777	-0.850	44.543	0.077	0.077	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.797	0.885	47.228	-0.082	-0.082	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.079	-0.057	50.490	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	175	GLY	0	-0.001	0.011	51.250	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.958	-0.980	52.443	0.053	0.053	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.864	-0.938	54.118	0.051	0.051	0.000	0.000	0.000	0.000
173	A	178	GLY	0	-0.041	0.002	50.777	0.002	0.002	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.887	-0.955	50.609	0.078	0.078	0.000	0.000	0.000	0.000
175	A	180	PRO	0	-0.034	-0.005	45.397	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	GLU	-1	-0.895	-0.949	44.192	0.079	0.079	0.000	0.000	0.000	0.000
177	A	182	PHE	0	-0.093	-0.048	36.589	0.004	0.004	0.000	0.000	0.000	0.000
178	A	183	SER	0	-0.001	0.002	41.390	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	184	PHE	0	0.033	-0.010	34.998	0.009	0.009	0.000	0.000	0.000	0.000
180	A	185	TRP	0	0.007	0.001	41.006	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	186	MET	0	-0.029	0.001	38.775	0.009	0.009	0.000	0.000	0.000	0.000
182	A	187	VAL	0	0.005	0.004	43.105	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	188	PRO	0	0.021	0.006	44.868	0.007	0.007	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.852	0.932	43.856	-0.136	-0.136	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.023	-0.015	46.504	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	ALA	0	-0.021	0.001	49.635	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.024	-0.003	51.041	0.003	0.003	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.082	0.035	52.181	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	ILE	0	-0.043	-0.009	45.835	0.004	0.004	0.000	0.000	0.000	0.000
190	A	195	TYR	0	-0.037	-0.012	48.195	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	ALA	0	-0.011	-0.013	43.255	0.005	0.005	0.000	0.000	0.000	0.000
192	A	197	TYR	0	0.000	0.002	43.126	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	198	PRO	0	0.034	0.031	40.216	0.007	0.007	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.873	-0.904	36.801	0.186	0.186	0.000	0.000	0.000	0.000
195	A	200	GLN	0	-0.036	-0.024	36.433	0.012	0.012	0.000	0.000	0.000	0.000
196	A	201	LYS	1	0.807	0.909	29.235	-0.323	-0.323	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.025	-0.016	30.564	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	203	GLY	0	0.035	0.016	29.099	0.010	0.010	0.000	0.000	0.000	0.000
199	A	204	GLN	0	-0.038	-0.036	24.880	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	205	SER	0	0.010	0.007	28.522	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	206	MET	0	-0.060	-0.014	28.585	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.007	0.012	27.198	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	208	PRO	0	0.042	0.042	30.973	0.005	0.005	0.000	0.000	0.000	0.000
204	A	209	PHE	0	0.031	-0.004	29.178	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.042	0.021	35.295	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	211	THR	0	-0.045	-0.039	38.276	0.006	0.006	0.000	0.000	0.000	0.000
207	A	212	VAL	0	-0.040	-0.036	40.503	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	213	ARG	1	0.840	0.917	42.933	-0.111	-0.111	0.000	0.000	0.000	0.000
209	A	214	PHE	0	0.011	-0.009	42.494	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	215	ASP	-1	-0.854	-0.920	47.771	0.095	0.095	0.000	0.000	0.000	0.000
211	A	216	ASN	0	0.006	-0.015	51.435	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	217	VAL	0	-0.002	0.021	49.043	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.839	-0.904	51.918	0.072	0.072	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.057	-0.035	48.560	0.003	0.003	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.899	0.931	50.727	-0.081	-0.081	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.723	-0.835	49.604	0.077	0.077	0.000	0.000	0.000	0.000
217	A	222	SER	0	-0.061	-0.033	49.175	0.002	0.002	0.000	0.000	0.000	0.000
218	A	223	TRP	0	0.027	0.000	46.705	0.002	0.002	0.000	0.000	0.000	0.000
219	A	224	ARG	1	0.793	0.900	44.664	-0.072	-0.072	0.000	0.000	0.000	0.000
220	A	225	LEU	0	-0.037	-0.021	38.669	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	226	LYS	1	0.822	0.889	42.493	-0.072	-0.072	0.000	0.000	0.000	0.000
222	A	227	GLY	0	0.037	0.027	39.350	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	228	SER	0	-0.033	-0.021	35.856	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	229	SER	0	-0.066	-0.034	34.179	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.984	0.976	36.062	-0.072	-0.072	0.000	0.000	0.000	0.000
226	A	231	GLY	0	0.043	0.023	36.218	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	PHE	0	0.068	0.018	34.520	0.007	0.007	0.000	0.000	0.000	0.000
228	A	233	SER	0	0.008	0.012	31.723	0.014	0.014	0.000	0.000	0.000	0.000
229	A	234	GLN	0	0.033	0.029	30.341	0.020	0.020	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.046	0.028	30.013	0.013	0.013	0.000	0.000	0.000	0.000
231	A	236	TYR	0	-0.017	-0.007	25.714	0.029	0.029	0.000	0.000	0.000	0.000
232	A	237	SER	0	-0.033	-0.034	25.984	0.023	0.023	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.014	-0.009	25.120	0.022	0.022	0.000	0.000	0.000	0.000
234	A	239	LEU	0	0.017	0.003	25.667	0.024	0.024	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.825	-0.904	21.667	0.344	0.344	0.000	0.000	0.000	0.000
236	A	241	TYR	0	0.049	0.028	20.972	0.040	0.040	0.000	0.000	0.000	0.000
237	A	242	GLY	0	0.027	0.021	21.290	0.045	0.045	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.877	0.933	20.103	-0.323	-0.323	0.000	0.000	0.000	0.000
239	A	244	VAL	0	0.028	0.014	15.916	0.079	0.079	0.000	0.000	0.000	0.000
240	A	245	PHE	0	-0.008	-0.009	17.275	0.088	0.088	0.000	0.000	0.000	0.000
241	A	246	THR	0	-0.016	-0.034	19.180	0.049	0.049	0.000	0.000	0.000	0.000
242	A	247	CYS	0	-0.061	-0.025	15.201	0.031	0.031	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.023	0.014	14.559	0.144	0.144	0.000	0.000	0.000	0.000
244	A	249	ALA	0	0.002	0.006	15.640	0.065	0.065	0.000	0.000	0.000	0.000
245	A	250	ALA	0	-0.005	-0.003	16.745	0.027	0.027	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.027	-0.004	9.832	0.033	0.033	0.000	0.000	0.000	0.000
247	A	252	GLY	0	0.029	0.014	13.834	0.102	0.102	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.795	-0.902	15.640	0.596	0.596	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.022	0.005	14.441	-0.035	-0.035	0.000	0.000	0.000	0.000
250	A	255	GLN	0	0.020	0.020	10.839	0.281	0.281	0.000	0.000	0.000	0.000
251	A	256	ALA	0	0.002	0.012	14.439	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	257	ALA	0	0.003	0.000	18.144	-0.066	-0.066	0.000	0.000	0.000	0.000
253	A	258	MET	0	-0.030	-0.004	13.051	-0.155	-0.155	0.000	0.000	0.000	0.000
254	A	259	GLU	-1	-0.830	-0.898	15.621	0.895	0.895	0.000	0.000	0.000	0.000
255	A	260	ASP	-1	-0.809	-0.879	17.464	0.518	0.518	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.006	-0.001	18.982	-0.067	-0.067	0.000	0.000	0.000	0.000
257	A	262	VAL	0	0.014	-0.006	15.290	-0.077	-0.077	0.000	0.000	0.000	0.000
258	A	263	ALA	0	-0.051	-0.025	18.757	-0.071	-0.071	0.000	0.000	0.000	0.000
259	A	264	TRP	0	0.003	-0.005	21.322	-0.077	-0.077	0.000	0.000	0.000	0.000
260	A	265	ALA	0	0.002	-0.005	20.929	-0.044	-0.044	0.000	0.000	0.000	0.000
261	A	266	ARG	1	0.919	0.957	17.346	-0.585	-0.585	0.000	0.000	0.000	0.000
262	A	267	GLY	0	-0.002	0.015	22.862	-0.036	-0.036	0.000	0.000	0.000	0.000
263	A	268	ARG	1	0.889	0.954	25.799	-0.296	-0.296	0.000	0.000	0.000	0.000
264	A	269	GLU	-1	-0.863	-0.924	27.436	0.215	0.215	0.000	0.000	0.000	0.000
265	A	270	ALA	0	-0.063	-0.036	30.024	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	PHE	0	-0.035	-0.012	31.352	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	272	GLY	0	0.006	0.030	28.357	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	273	GLN	0	-0.039	-0.043	28.861	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.892	0.887	24.684	-0.243	-0.243	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.012	0.001	24.573	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	276	ALA	0	0.009	-0.009	20.942	0.010	0.010	0.000	0.000	0.000	0.000
272	A	277	ASP	-1	-0.819	-0.854	22.073	0.269	0.269	0.000	0.000	0.000	0.000
273	A	278	LEU	0	-0.011	0.003	24.675	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	279	GLN	0	0.039	0.009	23.360	0.036	0.036	0.000	0.000	0.000	0.000
275	A	280	GLN	0	0.022	0.005	22.546	0.052	0.052	0.000	0.000	0.000	0.000
276	A	281	VAL	0	0.021	0.017	21.202	0.035	0.035	0.000	0.000	0.000	0.000
277	A	282	GLN	0	-0.033	-0.014	19.177	0.050	0.050	0.000	0.000	0.000	0.000
278	A	283	MET	0	0.011	0.011	17.783	0.061	0.061	0.000	0.000	0.000	0.000
279	A	284	LYS	1	0.908	0.972	17.445	-0.374	-0.374	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.040	0.010	15.988	0.080	0.080	0.000	0.000	0.000	0.000
281	A	286	THR	0	-0.054	-0.032	13.263	0.131	0.131	0.000	0.000	0.000	0.000
282	A	287	GLU	-1	-0.868	-0.932	12.530	0.850	0.850	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.045	-0.024	13.312	0.083	0.083	0.000	0.000	0.000	0.000
284	A	289	GLU	-1	-0.827	-0.922	8.538	2.780	2.780	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.020	0.006	8.446	0.547	0.547	0.000	0.000	0.000	0.000
286	A	291	LYS	1	0.813	0.903	8.768	-0.515	-0.515	0.000	0.000	0.000	0.000
287	A	292	LEU	0	0.009	-0.005	9.464	0.086	0.086	0.000	0.000	0.000	0.000
288	A	293	THR	0	-0.029	-0.014	3.297	0.413	0.710	0.016	-0.071	-0.241	0.000
289	A	294	ASN	0	-0.034	-0.022	5.734	0.762	0.762	0.000	0.000	0.000	0.000
290	A	295	MET	0	-0.050	-0.012	7.661	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.830	0.913	5.897	-3.381	-3.381	0.000	0.000	0.000	0.000
292	A	297	ASN	0	-0.038	-0.046	1.959	-7.366	-13.002	11.804	-3.210	-2.958	0.017
293	A	298	LEU	0	-0.023	-0.003	6.015	-0.929	-0.929	0.000	0.000	0.000	0.000
294	A	299	VAL	0	0.008	-0.001	9.603	-0.346	-0.346	0.000	0.000	0.000	0.000
295	A	300	TYR	0	-0.061	-0.081	7.324	-0.150	-0.150	0.000	0.000	0.000	0.000
296	A	301	GLY	0	-0.004	0.007	8.925	-0.367	-0.367	0.000	0.000	0.000	0.000
297	A	302	ALA	0	0.014	-0.006	9.757	-0.304	-0.304	0.000	0.000	0.000	0.000
298	A	303	ALA	0	0.006	0.002	13.162	-0.161	-0.161	0.000	0.000	0.000	0.000
299	A	304	ARG	1	0.863	0.908	9.044	-0.076	-0.076	0.000	0.000	0.000	0.000
300	A	305	GLU	-1	-0.807	-0.858	13.109	0.132	0.132	0.000	0.000	0.000	0.000
301	A	306	TYR	0	0.016	-0.006	15.085	-0.071	-0.071	0.000	0.000	0.000	0.000
302	A	307	ASP	-1	-0.812	-0.888	16.452	0.212	0.212	0.000	0.000	0.000	0.000
303	A	308	ARG	1	0.710	0.834	12.579	-0.088	-0.088	0.000	0.000	0.000	0.000
304	A	309	GLY	0	-0.048	-0.015	18.025	-0.033	-0.033	0.000	0.000	0.000	0.000
305	A	310	GLU	-1	-0.816	-0.876	16.395	-0.086	-0.086	0.000	0.000	0.000	0.000
306	A	311	HIS	0	-0.036	-0.012	17.878	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	312	LYS	1	0.806	0.884	15.566	-0.155	-0.155	0.000	0.000	0.000	0.000
308	A	313	ARG	1	0.919	0.938	18.214	-0.177	-0.177	0.000	0.000	0.000	0.000
309	A	314	LEU	0	-0.014	0.011	17.513	0.037	0.037	0.000	0.000	0.000	0.000
310	A	315	SER	0	-0.001	-0.020	14.054	0.049	0.049	0.000	0.000	0.000	0.000
311	A	316	VAL	0	0.004	0.007	15.103	0.118	0.118	0.000	0.000	0.000	0.000
312	A	317	ALA	0	0.012	0.007	17.507	0.044	0.044	0.000	0.000	0.000	0.000
313	A	318	LEU	0	0.001	-0.009	14.732	0.018	0.018	0.000	0.000	0.000	0.000
314	A	319	MET	0	-0.031	0.000	13.352	0.079	0.079	0.000	0.000	0.000	0.000
315	A	320	LYS	1	0.847	0.908	14.688	-0.472	-0.472	0.000	0.000	0.000	0.000
316	A	321	TYR	0	-0.047	-0.016	17.817	-0.032	-0.032	0.000	0.000	0.000	0.000
317	A	322	TYR	0	0.004	0.007	11.469	0.041	0.041	0.000	0.000	0.000	0.000
318	A	323	VAL	0	-0.002	-0.004	12.541	0.016	0.016	0.000	0.000	0.000	0.000
319	A	324	PRO	0	0.038	0.015	15.152	0.011	0.011	0.000	0.000	0.000	0.000
320	A	325	LYS	1	0.927	0.968	18.718	-0.578	-0.578	0.000	0.000	0.000	0.000
321	A	326	ALA	0	0.010	0.002	14.114	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	327	ALA	0	0.039	0.007	15.984	0.026	0.026	0.000	0.000	0.000	0.000
323	A	328	THR	0	-0.010	-0.016	16.731	-0.048	-0.048	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.842	-0.909	17.897	0.619	0.619	0.000	0.000	0.000	0.000
325	A	330	VAL	0	-0.009	0.004	13.986	-0.048	-0.048	0.000	0.000	0.000	0.000
326	A	331	ALA	0	0.031	0.014	17.388	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	332	SER	0	0.003	0.001	20.429	-0.063	-0.063	0.000	0.000	0.000	0.000
328	A	333	ASP	-1	-0.881	-0.957	19.423	0.516	0.516	0.000	0.000	0.000	0.000
329	A	334	ALA	0	-0.024	-0.002	19.603	-0.034	-0.034	0.000	0.000	0.000	0.000
330	A	335	MET	0	-0.034	-0.015	21.363	-0.044	-0.044	0.000	0.000	0.000	0.000
331	A	336	GLN	0	-0.063	-0.023	24.166	-0.045	-0.045	0.000	0.000	0.000	0.000
332	A	337	ILE	0	-0.043	-0.027	20.269	-0.039	-0.039	0.000	0.000	0.000	0.000
333	A	338	LEU	0	-0.018	-0.004	24.489	-0.034	-0.034	0.000	0.000	0.000	0.000
334	A	339	GLY	0	-0.020	0.007	26.788	-0.035	-0.035	0.000	0.000	0.000	0.000
335	A	340	GLY	0	0.020	-0.005	29.628	0.006	0.006	0.000	0.000	0.000	0.000
336	A	341	ARG	1	0.914	0.951	30.726	-0.266	-0.266	0.000	0.000	0.000	0.000
337	A	342	GLY	0	0.033	0.010	28.013	0.008	0.008	0.000	0.000	0.000	0.000
338	A	343	TYR	0	-0.022	-0.012	28.584	0.018	0.018	0.000	0.000	0.000	0.000
339	A	344	ILE	0	-0.037	-0.004	31.147	-0.011	-0.011	0.000	0.000	0.000	0.000
340	A	345	GLN	0	0.047	0.016	31.469	0.005	0.005	0.000	0.000	0.000	0.000
341	A	346	GLU	-1	-0.950	-0.976	31.664	0.253	0.253	0.000	0.000	0.000	0.000
342	A	347	ASN	0	-0.053	-0.016	26.809	0.038	0.038	0.000	0.000	0.000	0.000
343	A	348	ARG	1	0.868	0.911	19.703	-0.636	-0.636	0.000	0.000	0.000	0.000
344	A	349	VAL	0	0.042	0.019	22.169	0.018	0.018	0.000	0.000	0.000	0.000
345	A	350	SER	0	-0.028	-0.020	24.372	0.006	0.006	0.000	0.000	0.000	0.000
346	A	351	SER	0	0.000	0.001	26.859	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	352	ILE	0	0.008	0.018	20.283	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	353	TRP	0	-0.010	-0.006	22.863	0.008	0.008	0.000	0.000	0.000	0.000
349	A	354	GLN	0	-0.033	-0.017	24.145	0.001	0.001	0.000	0.000	0.000	0.000
350	A	355	ASP	-1	-0.754	-0.865	24.070	0.418	0.418	0.000	0.000	0.000	0.000
351	A	356	CYS	0	-0.024	-0.013	20.115	0.025	0.025	0.000	0.000	0.000	0.000
352	A	357	ARG	1	0.907	0.970	22.134	-0.399	-0.399	0.000	0.000	0.000	0.000
353	A	358	GLY	0	0.016	0.018	24.614	-0.027	-0.027	0.000	0.000	0.000	0.000
354	A	359	TYR	0	0.017	-0.023	20.412	-0.038	-0.038	0.000	0.000	0.000	0.000
355	A	360	GLN	0	-0.048	-0.036	22.026	0.013	0.013	0.000	0.000	0.000	0.000
356	A	361	PHE	0	-0.052	-0.036	23.805	-0.032	-0.032	0.000	0.000	0.000	0.000
357	A	362	ALA	0	0.022	0.020	24.364	-0.023	-0.023	0.000	0.000	0.000	0.000
358	A	363	ASP	-1	-0.840	-0.914	23.678	0.446	0.446	0.000	0.000	0.000	0.000
359	A	364	GLY	0	0.007	0.009	25.475	-0.010	-0.010	0.000	0.000	0.000	0.000
360	A	365	THR	0	0.005	-0.020	24.914	0.031	0.031	0.000	0.000	0.000	0.000
361	A	366	ASP	-1	-0.779	-0.890	22.502	0.506	0.506	0.000	0.000	0.000	0.000
362	A	367	GLU	-1	-0.856	-0.924	23.794	0.322	0.322	0.000	0.000	0.000	0.000
363	A	368	VAL	0	-0.016	-0.007	26.568	-0.019	-0.019	0.000	0.000	0.000	0.000
364	A	369	MET	0	-0.026	0.003	21.104	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	370	VAL	0	-0.010	0.004	22.924	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	371	VAL	0	-0.034	-0.014	24.153	-0.021	-0.021	0.000	0.000	0.000	0.000
367	A	372	ILE	0	-0.043	-0.018	23.098	-0.023	-0.023	0.000	0.000	0.000	0.000
368	A	373	ALA	0	0.021	0.003	20.744	-0.015	-0.015	0.000	0.000	0.000	0.000
369	A	374	ALA	0	0.011	0.006	22.544	-0.021	-0.021	0.000	0.000	0.000	0.000
370	A	375	PRO	0	-0.004	-0.005	24.904	-0.021	-0.021	0.000	0.000	0.000	0.000
371	A	376	LEU	0	0.041	0.015	22.222	-0.017	-0.017	0.000	0.000	0.000	0.000
372	A	377	ILE	0	-0.002	0.003	19.803	-0.015	-0.015	0.000	0.000	0.000	0.000
373	A	378	LEU	0	-0.019	-0.010	22.215	-0.027	-0.027	0.000	0.000	0.000	0.000
374	A	379	GLU	-1	-0.981	-0.987	24.886	0.080	0.080	0.000	0.000	0.000	0.000
375	A	380	GLN	0	-0.007	-0.006	17.645	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	381	TYR	0	-0.023	-0.024	17.786	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	382	LYS	1	0.915	0.975	23.323	-0.056	-0.056	0.000	0.000	0.000	0.000
378	A	383	ALA	0	-0.039	-0.010	23.594	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	384	SER	0	-0.043	-0.015	21.494	-0.017	-0.017	0.000	0.000	0.000	0.000

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