FMO DATABASE

FMODB ID: 4L9QN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6408799.332516
FMO2-HF: Nuclear repulsion	6257466.880485
FMO2-HF: Total energy	-151332.45203
FMO2-MP2: Total energy	-151770.238773

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.
-8.022	-5.16	4.898	-3.153	-4.608	0.019

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 : -0.007 / q_NPA : -0.014

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	0.058	0.043	2.703	-3.190	0.053	0.518	-1.457	-2.304	0.005
4	A	2	TYR	0	0.034	0.009	4.923	-1.620	-1.638	-0.001	-0.004	0.023	0.000
5	A	3	ASP	-1	-0.902	-0.946	5.021	-0.318	-0.318	0.000	0.000	0.000	0.000
6	A	4	GLY	0	-0.021	-0.017	4.831	0.009	0.015	-0.001	-0.010	0.005	0.000
7	A	5	LEU	0	-0.076	-0.019	6.407	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	6	SER	0	-0.034	-0.048	9.770	-0.168	-0.168	0.000	0.000	0.000	0.000
9	A	7	ARG	1	0.986	0.966	12.844	0.333	0.333	0.000	0.000	0.000	0.000
10	A	8	ASP	-1	-0.835	-0.910	15.231	0.040	0.040	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.728	-0.830	12.871	0.101	0.101	0.000	0.000	0.000	0.000
12	A	10	GLN	0	-0.061	-0.028	9.881	0.025	0.025	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.896	0.947	14.491	0.028	0.028	0.000	0.000	0.000	0.000
14	A	12	LEU	0	0.012	0.025	17.379	0.020	0.020	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.013	0.001	12.421	0.023	0.023	0.000	0.000	0.000	0.000
16	A	14	ASN	0	-0.028	-0.005	16.746	0.083	0.083	0.000	0.000	0.000	0.000
17	A	15	HIS	0	-0.012	-0.005	18.904	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	16	VAL	0	-0.001	-0.001	19.113	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.863	0.911	14.575	-0.765	-0.765	0.000	0.000	0.000	0.000
20	A	18	GLU	-1	-0.953	-0.964	20.169	0.248	0.248	0.000	0.000	0.000	0.000
21	A	19	TYR	0	-0.028	-0.037	23.458	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	20	GLY	0	-0.004	-0.018	22.958	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.942	-0.976	20.398	0.528	0.528	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.865	0.967	24.537	-0.262	-0.262	0.000	0.000	0.000	0.000
25	A	23	TYR	0	-0.083	-0.082	27.526	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	24	PHE	0	-0.033	-0.012	24.876	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	25	THR	0	0.057	0.029	26.328	0.019	0.019	0.000	0.000	0.000	0.000
28	A	26	PRO	0	0.047	0.018	27.370	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	27	ALA	0	-0.016	-0.013	29.452	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.020	0.007	31.124	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.009	0.010	26.239	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	30	SER	0	-0.027	-0.009	30.412	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.838	0.899	32.737	-0.221	-0.221	0.000	0.000	0.000	0.000
34	A	32	TRP	0	0.048	0.006	29.869	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	33	ARG	1	0.864	0.923	25.702	-0.434	-0.434	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.835	0.915	32.887	-0.213	-0.213	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.818	-0.885	36.347	0.200	0.200	0.000	0.000	0.000	0.000
38	A	36	GLN	0	-0.033	-0.005	34.292	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.034	0.016	33.613	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.024	0.003	28.832	0.001	0.001	0.000	0.000	0.000	0.000
41	A	39	PRO	0	0.025	0.005	33.520	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.794	-0.901	34.912	0.187	0.187	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.856	-0.895	35.100	0.208	0.208	0.000	0.000	0.000	0.000
44	A	42	VAL	0	0.004	0.010	30.142	0.003	0.003	0.000	0.000	0.000	0.000
45	A	43	VAL	0	-0.011	-0.006	30.939	0.017	0.017	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.791	0.889	31.878	-0.154	-0.154	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.007	-0.007	30.708	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	46	PHE	0	-0.031	-0.006	23.943	0.009	0.009	0.000	0.000	0.000	0.000
49	A	47	VAL	0	-0.030	-0.018	28.039	0.006	0.006	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.855	-0.899	30.370	0.151	0.151	0.000	0.000	0.000	0.000
51	A	49	LEU	0	-0.041	-0.010	24.201	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.843	-0.911	25.960	0.142	0.142	0.000	0.000	0.000	0.000
53	A	51	PHE	0	-0.005	-0.015	22.688	0.027	0.027	0.000	0.000	0.000	0.000
54	A	52	ASN	0	-0.047	-0.046	20.940	0.005	0.005	0.000	0.000	0.000	0.000
55	A	53	GLY	0	-0.009	-0.001	22.740	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	54	PHE	0	-0.022	-0.014	17.718	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	55	GLY	0	-0.020	-0.023	22.979	0.002	0.002	0.000	0.000	0.000	0.000
58	A	56	VAL	0	-0.010	0.003	21.498	0.018	0.018	0.000	0.000	0.000	0.000
59	A	57	ILE	0	0.087	0.049	24.016	0.013	0.013	0.000	0.000	0.000	0.000
60	A	58	HIS	0	-0.022	0.002	27.005	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.858	0.910	26.980	-0.116	-0.116	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.909	0.923	22.341	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	61	ASN	0	-0.073	-0.028	24.085	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	62	HIS	0	0.012	-0.008	27.722	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.913	0.973	25.545	0.002	0.002	0.000	0.000	0.000	0.000
66	A	64	THR	0	-0.003	-0.004	23.331	0.001	0.001	0.000	0.000	0.000	0.000
67	A	65	TYR	0	-0.031	-0.041	23.691	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.779	-0.839	19.798	0.089	0.089	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.025	0.015	17.392	0.045	0.045	0.000	0.000	0.000	0.000
70	A	68	PHE	0	-0.012	-0.015	10.271	0.056	0.056	0.000	0.000	0.000	0.000
71	A	69	ALA	0	0.019	0.009	15.318	0.099	0.099	0.000	0.000	0.000	0.000
72	A	70	GLN	0	-0.001	-0.021	17.539	0.061	0.061	0.000	0.000	0.000	0.000
73	A	71	VAL	0	-0.008	-0.001	13.254	0.039	0.039	0.000	0.000	0.000	0.000
74	A	72	LEU	0	0.006	0.012	11.525	0.090	0.090	0.000	0.000	0.000	0.000
75	A	73	VAL	0	-0.020	-0.004	15.085	0.029	0.029	0.000	0.000	0.000	0.000
76	A	74	ILE	0	-0.001	-0.007	18.249	0.011	0.011	0.000	0.000	0.000	0.000
77	A	75	GLU	-1	-0.754	-0.829	11.099	2.020	2.020	0.000	0.000	0.000	0.000
78	A	76	GLU	-1	-0.739	-0.840	15.417	1.040	1.040	0.000	0.000	0.000	0.000
79	A	77	LEU	0	-0.002	-0.001	16.971	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	78	SER	0	-0.016	-0.006	18.223	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	79	ARG	1	0.756	0.849	14.253	-1.076	-1.076	0.000	0.000	0.000	0.000
82	A	80	ILE	0	-0.063	-0.023	17.949	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	81	SER	0	-0.056	-0.048	20.693	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	82	GLY	0	-0.018	-0.006	21.392	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	83	ALA	0	-0.027	-0.017	22.385	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	84	CYS	0	-0.026	0.003	23.025	0.021	0.021	0.000	0.000	0.000	0.000
87	A	85	LEU	0	-0.008	-0.006	23.102	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.027	-0.006	25.887	0.009	0.009	0.000	0.000	0.000	0.000
89	A	87	PHE	0	0.037	0.029	24.491	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	88	GLN	0	0.093	0.040	22.315	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	89	ASN	0	-0.031	-0.015	24.357	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	90	ASP	-1	-0.836	-0.927	27.681	0.243	0.243	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.023	-0.009	23.131	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.000	0.003	25.363	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	93	GLN	0	0.039	0.013	27.531	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	94	LEU	0	-0.001	0.031	29.661	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	95	GLN	0	-0.039	-0.016	24.679	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	96	ILE	0	-0.013	-0.024	29.327	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	97	LEU	0	0.006	0.009	31.863	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.764	-0.847	31.356	0.131	0.131	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.043	0.000	31.715	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	100	PHE	0	0.036	0.002	33.352	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	101	ALA	0	0.002	0.021	37.034	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	102	SER	0	0.001	0.009	38.697	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	103	SER	0	0.049	0.003	39.053	0.003	0.003	0.000	0.000	0.000	0.000
106	A	104	ALA	0	-0.010	-0.005	40.671	0.004	0.004	0.000	0.000	0.000	0.000
107	A	105	GLN	0	0.025	0.004	42.232	0.002	0.002	0.000	0.000	0.000	0.000
108	A	106	THR	0	0.021	0.014	37.215	0.005	0.005	0.000	0.000	0.000	0.000
109	A	107	SER	0	-0.031	0.001	39.108	0.006	0.006	0.000	0.000	0.000	0.000
110	A	108	PRO	0	0.014	0.013	40.439	0.004	0.004	0.000	0.000	0.000	0.000
111	A	109	PHE	0	0.052	0.020	38.010	0.003	0.003	0.000	0.000	0.000	0.000
112	A	110	ARG	1	0.786	0.873	30.667	-0.139	-0.139	0.000	0.000	0.000	0.000
113	A	111	THR	0	-0.032	-0.031	36.507	0.005	0.005	0.000	0.000	0.000	0.000
114	A	112	GLU	-1	-0.793	-0.865	38.870	0.143	0.143	0.000	0.000	0.000	0.000
115	A	113	TYR	0	0.018	0.017	29.442	0.007	0.007	0.000	0.000	0.000	0.000
116	A	114	GLN	0	-0.008	-0.006	33.708	0.011	0.011	0.000	0.000	0.000	0.000
117	A	115	ASP	-1	-0.879	-0.932	35.384	0.118	0.118	0.000	0.000	0.000	0.000
118	A	116	THR	0	-0.089	-0.065	37.358	0.003	0.003	0.000	0.000	0.000	0.000
119	A	117	GLY	0	0.007	0.000	33.285	0.008	0.008	0.000	0.000	0.000	0.000
120	A	118	ARG	1	0.774	0.876	33.133	-0.185	-0.185	0.000	0.000	0.000	0.000
121	A	119	LEU	0	0.001	0.009	32.198	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	120	SER	0	-0.032	-0.046	36.299	0.003	0.003	0.000	0.000	0.000	0.000
123	A	121	TYR	0	-0.104	-0.079	34.158	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	122	ALA	0	0.031	0.019	36.294	0.011	0.011	0.000	0.000	0.000	0.000
125	A	123	LEU	0	-0.036	-0.012	32.000	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	124	ALA	0	-0.009	-0.010	35.852	0.008	0.008	0.000	0.000	0.000	0.000
127	A	125	ILE	0	0.036	0.003	33.053	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	126	SER	0	0.023	-0.008	33.931	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	127	GLU	-1	-0.752	-0.846	35.717	0.121	0.121	0.000	0.000	0.000	0.000
130	A	128	PRO	0	0.002	-0.001	37.705	0.005	0.005	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.877	-0.904	37.295	0.138	0.138	0.000	0.000	0.000	0.000
132	A	137	MET	0	-0.022	0.025	36.631	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.790	0.847	40.367	-0.124	-0.124	0.000	0.000	0.000	0.000
134	A	139	THR	0	0.010	-0.001	42.580	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	140	HIS	0	-0.007	-0.004	44.667	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	141	VAL	0	0.014	0.004	46.939	0.002	0.002	0.000	0.000	0.000	0.000
137	A	142	THR	0	0.023	0.012	49.502	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.906	0.950	53.027	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.921	-0.941	56.295	0.065	0.065	0.000	0.000	0.000	0.000
140	A	145	GLY	0	-0.020	-0.025	59.236	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.986	-0.990	61.039	0.048	0.048	0.000	0.000	0.000	0.000
142	A	147	THR	0	-0.024	-0.008	57.608	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.014	-0.016	52.251	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	149	VAL	0	0.017	0.018	53.324	0.003	0.003	0.000	0.000	0.000	0.000
145	A	150	MET	0	-0.015	0.002	45.255	0.002	0.002	0.000	0.000	0.000	0.000
146	A	151	ASN	0	-0.014	-0.010	48.952	0.002	0.002	0.000	0.000	0.000	0.000
147	A	152	GLY	0	0.053	0.022	45.465	0.000	0.000	0.000	0.000	0.000	0.000
148	A	153	THR	0	-0.059	-0.026	42.658	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.734	0.882	38.959	-0.138	-0.138	0.000	0.000	0.000	0.000
150	A	155	MET	0	0.021	0.004	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	156	PHE	0	-0.021	-0.006	33.222	0.007	0.007	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.013	0.019	34.137	0.009	0.009	0.000	0.000	0.000	0.000
153	A	158	ASN	0	0.016	-0.010	32.026	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	159	ASN	0	0.019	-0.012	34.326	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	160	GLY	0	0.025	0.002	37.000	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.879	-0.938	39.579	0.157	0.157	0.000	0.000	0.000	0.000
157	A	162	TYR	0	-0.067	-0.047	40.968	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	163	ALA	0	-0.012	0.024	39.128	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	164	PRO	0	0.005	-0.003	41.104	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	165	ALA	0	-0.018	-0.007	42.124	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	166	LEU	0	0.014	0.008	40.344	0.010	0.010	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.011	0.010	36.299	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.006	-0.006	38.555	0.010	0.010	0.000	0.000	0.000	0.000
164	A	169	SER	0	-0.033	-0.041	37.628	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.012	-0.010	39.780	0.003	0.003	0.000	0.000	0.000	0.000
166	A	171	TYR	0	-0.028	0.007	41.548	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.772	-0.860	44.752	0.069	0.069	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.807	0.878	47.464	-0.074	-0.074	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.076	-0.051	50.631	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.002	0.018	51.624	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.938	-0.977	52.822	0.044	0.044	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.885	-0.972	53.788	0.042	0.042	0.000	0.000	0.000	0.000
173	A	178	GLY	0	-0.031	-0.021	50.453	0.003	0.003	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.892	-0.919	50.790	0.067	0.067	0.000	0.000	0.000	0.000
175	A	180	PRO	0	-0.028	0.021	46.733	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	GLU	-1	-0.925	-0.961	44.135	0.066	0.066	0.000	0.000	0.000	0.000
177	A	182	PHE	0	-0.076	-0.035	36.563	0.004	0.004	0.000	0.000	0.000	0.000
178	A	183	SER	0	0.001	0.003	41.551	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	184	PHE	0	0.034	0.001	35.205	0.008	0.008	0.000	0.000	0.000	0.000
180	A	185	TRP	0	0.007	-0.003	41.135	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	186	MET	0	-0.021	0.006	39.179	0.009	0.009	0.000	0.000	0.000	0.000
182	A	187	VAL	0	-0.013	-0.007	43.442	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	188	PRO	0	0.026	0.016	45.116	0.007	0.007	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.896	0.947	44.288	-0.136	-0.136	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.034	-0.026	47.047	0.000	0.000	0.000	0.000	0.000	0.000
186	A	191	ALA	0	-0.028	0.001	50.164	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.026	0.004	51.388	0.003	0.003	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.078	0.031	52.690	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	ILE	0	-0.025	0.002	46.379	0.003	0.003	0.000	0.000	0.000	0.000
190	A	195	TYR	0	-0.061	-0.026	48.009	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	ALA	0	0.001	0.001	43.433	0.004	0.004	0.000	0.000	0.000	0.000
192	A	197	TYR	0	-0.010	-0.007	43.592	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	198	PRO	0	0.027	0.023	40.710	0.007	0.007	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.871	-0.904	37.435	0.175	0.175	0.000	0.000	0.000	0.000
195	A	200	GLN	0	-0.034	-0.015	37.049	0.013	0.013	0.000	0.000	0.000	0.000
196	A	201	LYS	1	0.837	0.934	30.015	-0.313	-0.313	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.008	-0.016	30.751	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	203	GLY	0	0.036	0.020	29.098	0.010	0.010	0.000	0.000	0.000	0.000
199	A	204	GLN	0	-0.068	-0.056	25.135	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	205	SER	0	0.015	0.003	28.860	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	206	MET	0	-0.038	-0.009	29.169	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.012	0.007	27.604	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	208	PRO	0	0.023	0.034	31.399	0.002	0.002	0.000	0.000	0.000	0.000
204	A	209	PHE	0	0.035	0.003	29.640	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.021	0.010	35.780	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	211	THR	0	-0.035	-0.031	38.722	0.005	0.005	0.000	0.000	0.000	0.000
207	A	212	VAL	0	-0.024	-0.021	41.025	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	213	ARG	1	0.868	0.942	43.303	-0.107	-0.107	0.000	0.000	0.000	0.000
209	A	214	PHE	0	0.006	-0.014	42.937	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	215	ASP	-1	-0.893	-0.960	48.192	0.088	0.088	0.000	0.000	0.000	0.000
211	A	216	ASN	0	0.003	-0.019	51.834	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	217	VAL	0	-0.009	0.014	49.515	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.875	-0.933	52.051	0.068	0.068	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.034	-0.020	48.480	0.003	0.003	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.908	0.951	51.377	-0.076	-0.076	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.714	-0.853	50.223	0.068	0.068	0.000	0.000	0.000	0.000
217	A	222	SER	0	-0.089	-0.046	49.635	0.002	0.002	0.000	0.000	0.000	0.000
218	A	223	TRP	0	0.022	0.004	47.040	0.002	0.002	0.000	0.000	0.000	0.000
219	A	224	ARG	1	0.823	0.907	45.013	-0.064	-0.064	0.000	0.000	0.000	0.000
220	A	225	LEU	0	-0.053	-0.028	39.001	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	226	LYS	1	0.849	0.916	42.797	-0.064	-0.064	0.000	0.000	0.000	0.000
222	A	227	GLY	0	0.047	0.024	39.363	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	228	SER	0	-0.048	-0.025	35.687	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	229	SER	0	-0.053	-0.033	34.228	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.977	0.973	36.171	-0.057	-0.057	0.000	0.000	0.000	0.000
226	A	231	GLY	0	0.037	0.026	36.409	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	232	PHE	0	0.082	0.022	34.852	0.007	0.007	0.000	0.000	0.000	0.000
228	A	233	SER	0	-0.003	0.011	32.238	0.013	0.013	0.000	0.000	0.000	0.000
229	A	234	GLN	0	0.033	0.015	30.300	0.016	0.016	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.033	0.027	30.507	0.011	0.011	0.000	0.000	0.000	0.000
231	A	236	TYR	0	-0.016	-0.019	26.135	0.027	0.027	0.000	0.000	0.000	0.000
232	A	237	SER	0	-0.035	-0.022	26.286	0.016	0.016	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.006	-0.006	25.456	0.023	0.023	0.000	0.000	0.000	0.000
234	A	239	LEU	0	0.014	0.002	25.893	0.024	0.024	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.829	-0.908	21.880	0.272	0.272	0.000	0.000	0.000	0.000
236	A	241	TYR	0	0.047	0.022	21.320	0.036	0.036	0.000	0.000	0.000	0.000
237	A	242	GLY	0	0.028	0.017	21.470	0.046	0.046	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.898	0.953	20.321	-0.281	-0.281	0.000	0.000	0.000	0.000
239	A	244	VAL	0	0.007	0.001	15.888	0.076	0.076	0.000	0.000	0.000	0.000
240	A	245	PHE	0	-0.013	-0.013	17.539	0.094	0.094	0.000	0.000	0.000	0.000
241	A	246	THR	0	-0.001	-0.018	19.368	0.058	0.058	0.000	0.000	0.000	0.000
242	A	247	CYS	0	-0.052	-0.018	15.500	0.029	0.029	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.012	0.004	14.683	0.133	0.133	0.000	0.000	0.000	0.000
244	A	249	ALA	0	-0.002	0.003	15.760	0.077	0.077	0.000	0.000	0.000	0.000
245	A	250	ALA	0	-0.001	-0.004	16.986	0.021	0.021	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.029	-0.006	10.102	0.027	0.027	0.000	0.000	0.000	0.000
247	A	252	GLY	0	0.041	0.018	14.139	0.097	0.097	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.802	-0.895	15.673	0.609	0.609	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.008	-0.006	14.883	-0.030	-0.030	0.000	0.000	0.000	0.000
250	A	255	GLN	0	0.008	0.013	10.867	0.307	0.307	0.000	0.000	0.000	0.000
251	A	256	ALA	0	0.003	0.011	14.513	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	257	ALA	0	0.002	-0.001	18.043	-0.063	-0.063	0.000	0.000	0.000	0.000
253	A	258	MET	0	-0.028	0.000	13.073	-0.156	-0.156	0.000	0.000	0.000	0.000
254	A	259	GLU	-1	-0.839	-0.911	15.598	1.049	1.049	0.000	0.000	0.000	0.000
255	A	260	ASP	-1	-0.818	-0.876	17.578	0.551	0.551	0.000	0.000	0.000	0.000
256	A	261	ALA	0	0.002	0.004	18.838	-0.069	-0.069	0.000	0.000	0.000	0.000
257	A	262	VAL	0	0.019	0.001	15.580	-0.083	-0.083	0.000	0.000	0.000	0.000
258	A	263	ALA	0	-0.040	-0.023	19.046	-0.072	-0.072	0.000	0.000	0.000	0.000
259	A	264	TRP	0	-0.007	-0.008	21.571	-0.084	-0.084	0.000	0.000	0.000	0.000
260	A	265	ALA	0	-0.001	0.004	21.105	-0.048	-0.048	0.000	0.000	0.000	0.000
261	A	266	ARG	1	0.900	0.954	17.410	-0.662	-0.662	0.000	0.000	0.000	0.000
262	A	267	GLY	0	-0.012	0.002	23.173	-0.039	-0.039	0.000	0.000	0.000	0.000
263	A	268	ARG	1	0.892	0.949	26.077	-0.332	-0.332	0.000	0.000	0.000	0.000
264	A	269	GLU	-1	-0.858	-0.929	27.512	0.240	0.240	0.000	0.000	0.000	0.000
265	A	270	ALA	0	-0.057	-0.041	30.109	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	271	PHE	0	-0.072	-0.034	30.610	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	272	GLY	0	0.015	0.028	28.462	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	273	GLN	0	-0.031	-0.024	28.833	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.915	0.898	24.583	-0.287	-0.287	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.001	0.003	25.004	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	276	ALA	0	0.032	0.007	21.183	0.013	0.013	0.000	0.000	0.000	0.000
272	A	277	ASP	-1	-0.851	-0.871	22.227	0.323	0.323	0.000	0.000	0.000	0.000
273	A	278	LEU	0	-0.006	0.005	24.670	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	279	GLN	0	0.045	0.012	23.616	0.036	0.036	0.000	0.000	0.000	0.000
275	A	280	GLN	0	-0.001	-0.005	22.665	0.047	0.047	0.000	0.000	0.000	0.000
276	A	281	VAL	0	0.036	0.016	21.284	0.032	0.032	0.000	0.000	0.000	0.000
277	A	282	GLN	0	-0.033	-0.011	19.344	0.042	0.042	0.000	0.000	0.000	0.000
278	A	283	MET	0	0.007	0.007	17.885	0.056	0.056	0.000	0.000	0.000	0.000
279	A	284	LYS	1	0.932	0.973	17.592	-0.378	-0.378	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.032	0.011	16.073	0.078	0.078	0.000	0.000	0.000	0.000
281	A	286	THR	0	-0.014	-0.008	13.209	0.133	0.133	0.000	0.000	0.000	0.000
282	A	287	GLU	-1	-0.895	-0.941	12.632	0.774	0.774	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.040	-0.025	13.389	0.078	0.078	0.000	0.000	0.000	0.000
284	A	289	GLU	-1	-0.869	-0.939	8.522	2.860	2.860	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.023	0.000	8.661	0.515	0.515	0.000	0.000	0.000	0.000
286	A	291	LYS	1	0.834	0.918	8.812	-0.491	-0.491	0.000	0.000	0.000	0.000
287	A	292	LEU	0	0.003	-0.002	9.545	0.075	0.075	0.000	0.000	0.000	0.000
288	A	293	THR	0	-0.034	-0.021	3.618	0.449	0.679	0.004	-0.047	-0.187	0.000
289	A	294	ASN	0	-0.025	-0.017	5.968	0.926	0.926	0.000	0.000	0.000	0.000
290	A	295	MET	0	-0.040	-0.011	7.736	-0.087	-0.087	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.838	0.913	6.213	-3.552	-3.552	0.000	0.000	0.000	0.000
292	A	297	ASN	0	-0.033	-0.028	2.223	-6.370	-6.969	4.378	-1.635	-2.145	0.014
293	A	298	LEU	0	-0.033	-0.007	6.258	-0.895	-0.895	0.000	0.000	0.000	0.000
294	A	299	VAL	0	0.009	0.000	9.838	-0.332	-0.332	0.000	0.000	0.000	0.000
295	A	300	TYR	0	-0.061	-0.077	7.236	-0.166	-0.166	0.000	0.000	0.000	0.000
296	A	301	GLY	0	-0.002	0.012	9.263	-0.349	-0.349	0.000	0.000	0.000	0.000
297	A	302	ALA	0	0.011	-0.001	9.884	-0.261	-0.261	0.000	0.000	0.000	0.000
298	A	303	ALA	0	0.005	-0.004	13.144	-0.136	-0.136	0.000	0.000	0.000	0.000
299	A	304	ARG	1	0.886	0.921	8.801	-0.127	-0.127	0.000	0.000	0.000	0.000
300	A	305	GLU	-1	-0.849	-0.885	13.239	0.002	0.002	0.000	0.000	0.000	0.000
301	A	306	TYR	0	0.012	-0.004	15.163	-0.053	-0.053	0.000	0.000	0.000	0.000
302	A	307	ASP	-1	-0.838	-0.898	16.527	0.192	0.192	0.000	0.000	0.000	0.000
303	A	308	ARG	1	0.763	0.858	12.536	0.103	0.103	0.000	0.000	0.000	0.000
304	A	309	GLY	0	-0.040	-0.009	18.164	-0.029	-0.029	0.000	0.000	0.000	0.000
305	A	310	GLU	-1	-0.866	-0.912	16.597	-0.237	-0.237	0.000	0.000	0.000	0.000
306	A	311	HIS	0	-0.029	-0.009	18.056	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	312	LYS	1	0.860	0.930	16.131	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	313	ARG	1	0.936	0.941	18.655	-0.129	-0.129	0.000	0.000	0.000	0.000
309	A	314	LEU	0	-0.013	0.006	17.748	0.042	0.042	0.000	0.000	0.000	0.000
310	A	315	SER	0	-0.001	-0.028	14.296	0.037	0.037	0.000	0.000	0.000	0.000
311	A	316	VAL	0	0.012	0.008	15.522	0.104	0.104	0.000	0.000	0.000	0.000
312	A	317	ALA	0	0.010	0.004	17.747	0.041	0.041	0.000	0.000	0.000	0.000
313	A	318	LEU	0	-0.016	-0.011	15.171	0.020	0.020	0.000	0.000	0.000	0.000
314	A	319	MET	0	-0.019	0.001	13.482	0.069	0.069	0.000	0.000	0.000	0.000
315	A	320	LYS	1	0.846	0.916	14.926	-0.411	-0.411	0.000	0.000	0.000	0.000
316	A	321	TYR	0	-0.048	-0.015	18.202	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	322	TYR	0	0.005	0.012	11.651	0.054	0.054	0.000	0.000	0.000	0.000
318	A	323	VAL	0	0.008	-0.003	12.972	0.029	0.029	0.000	0.000	0.000	0.000
319	A	324	PRO	0	0.069	0.043	15.609	0.028	0.028	0.000	0.000	0.000	0.000
320	A	325	LYS	1	0.937	0.968	19.020	-0.504	-0.504	0.000	0.000	0.000	0.000
321	A	326	ALA	0	0.001	0.001	14.466	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	327	ALA	0	0.035	-0.003	16.272	0.027	0.027	0.000	0.000	0.000	0.000
323	A	328	THR	0	-0.039	-0.031	17.091	-0.037	-0.037	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.829	-0.901	18.271	0.572	0.572	0.000	0.000	0.000	0.000
325	A	330	VAL	0	0.021	0.018	14.226	-0.036	-0.036	0.000	0.000	0.000	0.000
326	A	331	ALA	0	0.027	0.018	17.628	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	332	SER	0	0.011	-0.005	20.415	-0.058	-0.058	0.000	0.000	0.000	0.000
328	A	333	ASP	-1	-0.906	-0.966	19.409	0.531	0.531	0.000	0.000	0.000	0.000
329	A	334	ALA	0	-0.031	-0.013	19.640	-0.031	-0.031	0.000	0.000	0.000	0.000
330	A	335	MET	0	-0.037	-0.016	21.410	-0.040	-0.040	0.000	0.000	0.000	0.000
331	A	336	GLN	0	-0.051	-0.016	24.408	-0.036	-0.036	0.000	0.000	0.000	0.000
332	A	337	ILE	0	-0.047	-0.029	20.437	-0.036	-0.036	0.000	0.000	0.000	0.000
333	A	338	LEU	0	-0.046	-0.023	24.084	-0.029	-0.029	0.000	0.000	0.000	0.000
334	A	339	GLY	0	-0.041	-0.001	26.659	-0.033	-0.033	0.000	0.000	0.000	0.000
335	A	340	GLY	0	-0.008	-0.008	29.610	0.002	0.002	0.000	0.000	0.000	0.000
336	A	341	ARG	1	0.938	0.960	30.921	-0.285	-0.285	0.000	0.000	0.000	0.000
337	A	342	GLY	0	0.045	0.000	28.701	0.014	0.014	0.000	0.000	0.000	0.000
338	A	343	TYR	0	0.014	0.017	28.691	0.021	0.021	0.000	0.000	0.000	0.000
339	A	344	ILE	0	-0.064	-0.022	31.363	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	345	GLN	0	0.040	0.009	31.563	0.007	0.007	0.000	0.000	0.000	0.000
341	A	346	GLU	-1	-0.941	-0.970	31.920	0.270	0.270	0.000	0.000	0.000	0.000
342	A	347	ASN	0	-0.042	-0.013	26.795	0.040	0.040	0.000	0.000	0.000	0.000
343	A	348	ARG	1	0.929	0.940	20.415	-0.666	-0.666	0.000	0.000	0.000	0.000
344	A	349	VAL	0	0.033	0.016	22.298	0.017	0.017	0.000	0.000	0.000	0.000
345	A	350	SER	0	-0.025	-0.013	24.506	0.007	0.007	0.000	0.000	0.000	0.000
346	A	351	SER	0	0.016	0.005	26.712	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	352	ILE	0	0.020	0.027	20.330	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	353	TRP	0	-0.028	-0.010	23.103	0.000	0.000	0.000	0.000	0.000	0.000
349	A	354	GLN	0	-0.024	-0.018	24.139	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	355	ASP	-1	-0.780	-0.892	23.905	0.428	0.428	0.000	0.000	0.000	0.000
351	A	356	CYS	0	-0.040	-0.026	20.297	0.019	0.019	0.000	0.000	0.000	0.000
352	A	357	ARG	1	0.918	0.969	22.281	-0.383	-0.383	0.000	0.000	0.000	0.000
353	A	358	GLY	0	0.012	0.014	24.965	-0.027	-0.027	0.000	0.000	0.000	0.000
354	A	359	TYR	0	-0.006	-0.032	20.634	-0.039	-0.039	0.000	0.000	0.000	0.000
355	A	360	GLN	0	-0.088	-0.060	22.423	0.005	0.005	0.000	0.000	0.000	0.000
356	A	361	PHE	0	-0.053	-0.033	24.177	-0.027	-0.027	0.000	0.000	0.000	0.000
357	A	362	ALA	0	-0.006	0.021	24.766	-0.025	-0.025	0.000	0.000	0.000	0.000
358	A	363	ASP	-1	-0.831	-0.910	23.841	0.410	0.410	0.000	0.000	0.000	0.000
359	A	364	GLY	0	0.006	0.002	24.632	0.007	0.007	0.000	0.000	0.000	0.000
360	A	365	THR	0	0.019	-0.020	24.716	0.028	0.028	0.000	0.000	0.000	0.000
361	A	366	ASP	-1	-0.782	-0.893	22.682	0.441	0.441	0.000	0.000	0.000	0.000
362	A	367	GLU	-1	-0.855	-0.922	24.058	0.278	0.278	0.000	0.000	0.000	0.000
363	A	368	VAL	0	-0.018	-0.008	26.943	-0.022	-0.022	0.000	0.000	0.000	0.000
364	A	369	MET	0	-0.032	-0.001	21.175	-0.017	-0.017	0.000	0.000	0.000	0.000
365	A	370	VAL	0	-0.018	-0.008	23.555	-0.016	-0.016	0.000	0.000	0.000	0.000
366	A	371	VAL	0	-0.033	-0.011	24.776	-0.023	-0.023	0.000	0.000	0.000	0.000
367	A	372	ILE	0	-0.049	-0.020	23.597	-0.022	-0.022	0.000	0.000	0.000	0.000
368	A	373	ALA	0	0.023	0.003	21.186	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	374	ALA	0	0.019	0.014	23.056	-0.021	-0.021	0.000	0.000	0.000	0.000
370	A	375	PRO	0	0.008	-0.002	25.100	-0.022	-0.022	0.000	0.000	0.000	0.000
371	A	376	LEU	0	0.038	0.014	22.403	-0.016	-0.016	0.000	0.000	0.000	0.000
372	A	377	ILE	0	0.007	0.011	20.092	-0.021	-0.021	0.000	0.000	0.000	0.000
373	A	378	LEU	0	-0.034	-0.019	22.518	-0.028	-0.028	0.000	0.000	0.000	0.000
374	A	379	GLU	-1	-0.971	-0.984	25.199	0.023	0.023	0.000	0.000	0.000	0.000
375	A	380	GLN	0	-0.020	-0.013	17.642	-0.009	-0.009	0.000	0.000	0.000	0.000
376	A	381	TYR	0	-0.025	-0.026	18.233	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	382	LYS	1	0.911	0.975	23.753	0.002	0.002	0.000	0.000	0.000	0.000
378	A	383	ALA	0	-0.050	-0.020	24.125	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	384	SER	0	-0.025	0.000	21.859	-0.014	-0.014	0.000	0.000	0.000	0.000

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