FMO DATABASE

FMODB ID: VYG31

Calculation Name: 4ED9-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-[n-cyclohexylamino]ethane sulfonic acid | di(hydroxyethyl)ether | 1,2-ethanediol

Ligand 3-letter code: NHE | PEG | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ED9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	378
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5530950.917073
FMO2-HF: Nuclear repulsion	5386326.283844
FMO2-HF: Total energy	-144624.633229
FMO2-MP2: Total energy	-145044.355694

3D Structure Molmil

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-221.843	-220.049	17.106	-10.369	-8.53	-0.123

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.745 / q_NPA : 0.853

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	4	THR	0	-0.012	0.005	2.384	1.765	3.913	0.315	-0.888	-1.574	-0.006
4	A	5	PRO	0	-0.001	-0.014	4.833	5.410	5.526	-0.001	-0.012	-0.103	0.000
356	A	357	ASP	-1	-0.841	-0.901	1.786	-118.647	-119.595	16.793	-9.309	-6.537	-0.116
357	A	358	LEU	0	-0.019	-0.023	4.048	5.454	5.572	-0.001	-0.050	-0.067	0.000
358	A	359	LYS	1	0.821	0.904	3.904	22.490	22.825	0.001	-0.109	-0.227	-0.001
359	A	360	LEU	0	-0.034	-0.029	4.975	8.137	8.162	-0.001	-0.001	-0.022	0.000
5	A	6	LEU	0	-0.065	-0.028	8.319	3.586	3.586	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.862	-0.937	6.789	-37.502	-37.502	0.000	0.000	0.000	0.000
7	A	8	GLY	0	-0.035	-0.006	8.581	3.121	3.121	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.061	-0.014	11.426	2.319	2.319	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.886	0.940	13.083	16.353	16.353	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.023	-0.018	15.077	1.242	1.242	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.038	0.025	17.353	-0.179	-0.179	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.785	-0.892	19.144	-15.703	-15.703	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.043	0.011	21.278	0.260	0.260	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.073	-0.019	23.436	0.505	0.505	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.928	0.962	24.038	10.166	10.166	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.037	-0.030	26.240	0.028	0.028	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.004	0.002	22.353	-0.452	-0.452	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.025	0.000	22.921	-0.602	-0.602	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.053	0.016	22.944	-0.402	-0.402	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.027	-0.009	20.306	-0.779	-0.779	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.045	0.021	18.525	-1.107	-1.107	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.036	0.004	17.442	-1.050	-1.050	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.079	0.042	16.265	-1.127	-1.127	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.019	-0.018	14.021	-1.385	-1.385	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.035	-0.028	12.621	-1.910	-1.910	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.015	-0.020	11.916	-1.870	-1.870	0.000	0.000	0.000	0.000
27	A	28	CYS	0	-0.035	0.015	10.572	-2.868	-2.868	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.725	-0.808	8.272	-31.485	-31.485	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.015	-0.021	6.971	-5.980	-5.980	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.035	0.007	6.147	-2.544	-2.544	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.026	0.044	7.012	0.167	0.167	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.816	-0.880	10.521	-22.736	-22.736	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.027	-0.014	12.339	1.508	1.508	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.035	0.028	14.997	0.113	0.113	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.769	0.891	18.148	14.818	14.818	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.018	0.002	20.426	0.251	0.251	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.771	-0.836	23.171	-13.104	-13.104	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.006	-0.019	26.282	0.075	0.075	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.025	-0.035	29.437	-0.256	-0.256	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.864	-0.916	31.665	-9.357	-9.357	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.003	0.008	27.815	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.811	-0.894	24.864	-12.224	-12.224	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.843	-0.919	27.224	-10.023	-10.023	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.076	-0.045	25.376	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.737	0.834	22.253	13.198	13.198	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.005	-0.025	27.314	0.211	0.211	0.000	0.000	0.000	0.000
47	A	48	TRP	0	-0.041	-0.013	28.998	0.178	0.178	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.006	0.008	29.629	-0.402	-0.402	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.045	-0.009	31.531	0.285	0.285	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.005	-0.012	28.047	0.085	0.085	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.021	-0.002	28.032	-0.186	-0.186	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.026	-0.004	22.225	0.225	0.225	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.871	-0.936	25.647	-11.167	-11.167	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.019	0.004	20.631	-0.533	-0.533	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.829	-0.887	20.506	-14.607	-14.607	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.016	0.014	24.900	0.274	0.274	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.800	-0.890	24.889	-12.287	-12.287	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.828	0.910	26.152	10.329	10.329	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.021	0.015	24.467	0.395	0.395	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.028	-0.027	26.131	-0.169	-0.169	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.026	-0.027	24.242	-0.526	-0.526	0.000	0.000	0.000	0.000
62	A	63	TYR	0	0.009	0.006	23.416	-0.443	-0.443	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.043	0.018	20.748	-0.500	-0.500	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.040	0.002	19.852	-1.335	-1.335	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.030	-0.003	18.601	-0.954	-0.954	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.059	-0.025	18.571	-0.446	-0.446	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.043	0.010	17.684	-0.133	-0.133	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.871	0.907	11.007	24.227	24.227	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.004	-0.018	11.370	-0.728	-0.728	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.696	0.865	12.327	16.623	16.623	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.709	0.783	13.713	20.253	20.253	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.031	-0.028	16.944	0.739	0.739	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.002	0.005	20.650	0.145	0.145	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.031	-0.014	23.628	0.071	0.071	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.009	0.003	27.259	0.157	0.157	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.772	-0.860	29.436	-8.974	-8.974	0.000	0.000	0.000	0.000
77	A	78	PHE	0	0.038	0.028	28.384	0.226	0.226	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.839	0.903	33.666	8.869	8.869	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.073	-0.046	34.586	0.210	0.210	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.870	-0.944	35.681	-8.655	-8.655	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.832	-0.899	30.572	-10.339	-10.339	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.011	-0.014	30.758	-0.338	-0.338	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.824	0.912	30.533	8.376	8.376	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.885	-0.946	31.425	-9.971	-9.971	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.033	0.022	25.215	-0.300	-0.300	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.007	-0.004	26.577	-0.455	-0.455	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.855	0.918	26.938	9.320	9.320	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.799	0.891	26.514	10.824	10.824	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.011	0.002	21.517	-0.402	-0.402	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.024	-0.026	22.776	-0.524	-0.524	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.026	-0.009	24.793	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.855	-0.908	20.013	-15.029	-15.029	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.035	-0.003	19.852	-0.920	-0.920	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.807	-0.889	17.075	-17.220	-17.220	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.042	-0.034	18.204	0.624	0.624	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.022	0.025	20.544	-0.279	-0.279	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.002	0.004	18.708	0.252	0.252	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.767	-0.867	23.175	-10.648	-10.648	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.048	0.018	26.536	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.032	-0.019	28.645	0.374	0.374	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.783	0.887	32.338	8.037	8.037	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.070	0.039	35.816	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.056	0.031	36.760	0.255	0.255	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.078	-0.036	36.149	0.120	0.120	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.011	-0.003	30.482	0.082	0.082	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.810	-0.896	34.765	-8.593	-8.593	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.855	0.925	37.455	8.398	8.398	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.046	-0.028	34.225	0.228	0.228	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.047	0.035	35.214	-0.127	-0.127	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.009	-0.012	30.005	-0.237	-0.237	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.764	-0.837	31.083	-9.399	-9.399	0.000	0.000	0.000	0.000
112	A	113	TYR	0	0.036	0.004	28.956	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.808	-0.898	31.789	-9.342	-9.342	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.057	-0.064	34.188	0.042	0.042	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.024	0.000	28.100	-0.063	-0.063	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.845	0.918	29.903	9.212	9.212	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.060	-0.038	30.966	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.064	-0.026	29.357	0.220	0.220	0.000	0.000	0.000	0.000
119	A	120	ASN	0	0.004	0.002	23.746	-0.077	-0.077	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.004	0.005	28.167	-0.115	-0.115	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.076	-0.055	24.729	-0.307	-0.307	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.032	0.034	23.422	-0.591	-0.591	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.044	-0.020	20.898	0.489	0.489	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.037	-0.040	23.403	-0.466	-0.466	0.000	0.000	0.000	0.000
125	A	126	CYS	0	-0.028	-0.014	23.525	0.277	0.277	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.002	-0.011	25.476	-0.137	-0.137	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.029	-0.013	23.887	0.064	0.064	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.005	0.004	28.508	0.287	0.287	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.053	0.016	32.061	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.060	-0.069	34.343	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.062	0.063	33.750	0.132	0.132	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.021	-0.040	32.650	0.304	0.304	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.010	-0.007	36.501	0.299	0.299	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.046	0.027	39.344	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.018	-0.024	42.254	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.058	-0.047	40.700	0.210	0.210	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.061	0.060	38.723	-0.096	-0.096	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.824	-0.902	38.950	-7.897	-7.897	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.877	0.943	40.789	7.296	7.296	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.026	0.017	37.834	-0.225	-0.225	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.018	-0.014	36.564	0.230	0.230	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.031	0.015	32.970	-0.288	-0.288	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.708	-0.848	30.247	-10.178	-10.178	0.000	0.000	0.000	0.000
144	A	145	PHE	0	0.023	0.011	32.700	0.134	0.134	0.000	0.000	0.000	0.000
145	A	146	MET	0	0.007	0.006	35.648	0.205	0.205	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.001	0.004	33.510	0.204	0.204	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.015	-0.023	32.169	0.195	0.195	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.019	0.005	35.870	0.130	0.130	0.000	0.000	0.000	0.000
149	A	150	MET	0	-0.086	-0.043	38.813	0.106	0.106	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.021	0.017	36.624	0.103	0.103	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.011	0.007	37.701	-0.088	-0.088	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.016	-0.002	34.061	0.129	0.129	0.000	0.000	0.000	0.000
153	A	154	MET	0	0.006	0.022	37.395	0.006	0.006	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.885	-0.929	39.411	-7.052	-7.052	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.000	0.000	38.731	0.147	0.147	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.017	-0.010	36.383	-0.151	-0.151	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.022	0.009	39.287	0.124	0.124	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.906	-0.962	41.401	-7.217	-7.217	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.053	-0.021	45.116	0.023	0.023	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.897	-0.963	47.807	-6.521	-6.521	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.917	0.973	46.175	6.838	6.838	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.897	-0.949	45.056	-7.076	-7.076	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.048	-0.010	42.621	-0.107	-0.107	0.000	0.000	0.000	0.000
164	A	165	GLN	0	0.000	-0.009	39.017	-0.183	-0.183	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.935	0.973	34.994	8.936	8.936	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.025	0.012	30.333	0.027	0.027	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.043	-0.027	32.398	0.041	0.041	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.022	-0.015	25.738	-0.141	-0.141	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.017	0.010	27.764	0.195	0.195	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.051	0.004	26.110	-0.457	-0.457	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.035	0.029	27.671	-0.190	-0.190	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.852	-0.933	26.217	-11.433	-11.433	0.000	0.000	0.000	0.000
173	A	174	ILE	0	0.001	0.000	21.960	-0.361	-0.361	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.007	-0.006	23.207	-0.538	-0.538	0.000	0.000	0.000	0.000
175	A	176	THR	0	0.039	-0.006	24.843	-0.137	-0.137	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.043	0.036	22.022	-0.205	-0.205	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.029	-0.026	18.755	-0.628	-0.628	0.000	0.000	0.000	0.000
178	A	179	TYR	0	-0.004	-0.011	21.016	-0.437	-0.437	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.023	-0.005	22.006	0.148	0.148	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.001	0.008	16.116	-0.213	-0.213	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.026	-0.003	18.791	-0.480	-0.480	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.012	0.022	20.808	0.030	0.030	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.038	0.010	18.279	0.193	0.193	0.000	0.000	0.000	0.000
184	A	185	GLN	0	0.010	0.001	14.796	-1.240	-1.240	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.039	-0.031	18.841	0.221	0.221	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.009	-0.003	22.383	0.395	0.395	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.022	0.014	16.435	0.356	0.356	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.002	0.005	18.624	0.275	0.275	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.063	-0.035	21.480	0.557	0.557	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.833	0.928	19.355	15.804	15.804	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.000	0.000	20.779	0.386	0.386	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.929	0.977	22.901	12.219	12.219	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.092	-0.068	26.202	0.635	0.635	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.032	0.021	26.868	0.514	0.514	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.866	0.932	27.594	10.473	10.473	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.078	0.054	26.133	-0.469	-0.469	0.000	0.000	0.000	0.000
197	A	198	GLN	0	-0.084	-0.062	26.026	0.549	0.549	0.000	0.000	0.000	0.000
198	A	199	HIS	0	-0.019	0.004	27.412	-0.156	-0.156	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.019	-0.017	23.978	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.813	-0.897	28.166	-9.701	-9.701	0.000	0.000	0.000	0.000
201	A	202	MET	0	-0.017	-0.006	25.806	0.038	0.038	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.035	0.021	29.495	0.130	0.130	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.017	-0.013	29.113	-0.141	-0.141	0.000	0.000	0.000	0.000
204	A	205	PHE	0	-0.025	-0.022	31.503	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.850	-0.904	32.580	-9.209	-9.209	0.000	0.000	0.000	0.000
206	A	207	CYS	0	-0.060	-0.009	28.477	-0.215	-0.215	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.053	-0.021	30.449	-0.179	-0.179	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.030	-0.038	32.313	0.131	0.131	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.030	0.017	32.391	0.146	0.146	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.059	-0.029	28.640	-0.073	-0.073	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.019	0.000	31.864	0.072	0.072	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.018	0.007	33.109	0.210	0.210	0.000	0.000	0.000	0.000
213	A	214	ASN	0	0.014	-0.002	35.244	0.061	0.061	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.048	0.029	37.784	0.414	0.414	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.043	0.023	38.454	0.255	0.255	0.000	0.000	0.000	0.000
216	A	217	MET	0	-0.019	-0.012	38.924	0.205	0.205	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.028	-0.018	41.534	0.258	0.258	0.000	0.000	0.000	0.000
218	A	219	TYR	0	0.007	0.030	43.497	0.244	0.244	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.028	-0.023	41.684	0.196	0.196	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.026	-0.001	45.480	0.132	0.132	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.057	-0.050	47.157	0.195	0.195	0.000	0.000	0.000	0.000
222	A	223	GLY	0	-0.018	-0.001	49.043	0.171	0.171	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.906	0.946	49.215	6.195	6.195	0.000	0.000	0.000	0.000
224	A	225	SER	0	0.026	0.011	45.837	-0.109	-0.109	0.000	0.000	0.000	0.000
225	A	226	PRO	0	-0.036	0.006	42.513	0.126	0.126	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.897	0.954	44.854	6.880	6.880	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.759	0.881	42.396	7.210	7.210	0.000	0.000	0.000	0.000
228	A	229	MET	0	-0.015	-0.028	43.121	0.212	0.212	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.038	0.024	42.935	0.110	0.110	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.047	-0.039	39.473	-0.196	-0.196	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.020	-0.007	40.846	-0.094	-0.094	0.000	0.000	0.000	0.000
232	A	233	HIS	0	0.045	0.032	40.339	0.142	0.142	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.012	0.016	43.037	0.189	0.189	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.001	-0.017	45.316	0.240	0.240	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.013	0.003	42.022	0.088	0.088	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.025	0.024	45.597	-0.061	-0.061	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.014	0.031	45.577	0.102	0.102	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.037	-0.011	36.890	-0.132	-0.132	0.000	0.000	0.000	0.000
239	A	240	GLN	0	-0.020	-0.017	41.433	0.127	0.127	0.000	0.000	0.000	0.000
240	A	241	THR	0	0.024	0.027	38.588	-0.147	-0.147	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.055	-0.019	41.068	0.242	0.242	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.007	-0.037	41.911	-0.233	-0.233	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.056	-0.018	40.281	0.090	0.090	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.033	-0.033	43.626	-0.037	-0.037	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.814	-0.890	40.106	-8.072	-8.072	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.006	0.009	39.197	-0.265	-0.265	0.000	0.000	0.000	0.000
247	A	248	TYR	0	-0.014	-0.008	38.530	0.168	0.168	0.000	0.000	0.000	0.000
248	A	249	PHE	0	0.011	-0.009	37.260	-0.251	-0.251	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.006	0.004	34.421	0.207	0.207	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.017	0.000	38.171	-0.070	-0.070	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.009	-0.013	38.022	0.013	0.013	0.000	0.000	0.000	0.000
252	A	253	CYS	0	-0.015	0.004	39.990	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.028	0.023	42.508	0.127	0.127	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.039	-0.027	43.449	0.214	0.214	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.700	-0.855	46.795	-6.438	-6.438	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.002	0.012	48.952	0.077	0.077	0.000	0.000	0.000	0.000
257	A	258	GLN	0	-0.039	-0.028	41.147	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.086	0.034	46.266	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.036	0.029	48.741	0.072	0.072	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.840	0.930	44.418	7.351	7.351	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.032	0.016	44.578	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.030	-0.029	47.330	0.050	0.050	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.024	-0.040	50.893	0.132	0.132	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.043	-0.010	44.227	0.068	0.068	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.003	0.002	46.507	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.002	0.002	50.007	0.091	0.091	0.000	0.000	0.000	0.000
267	A	268	ILE	0	0.015	0.011	51.360	0.109	0.109	0.000	0.000	0.000	0.000
268	A	269	GLY	0	0.066	0.033	54.016	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.905	-0.961	54.940	-5.690	-5.690	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.044	0.015	53.603	0.052	0.052	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.028	-0.016	53.636	0.004	0.004	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.830	0.903	55.470	5.762	5.762	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.784	-0.849	58.368	-5.373	-5.373	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.866	-0.951	58.255	-5.619	-5.619	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.808	0.897	57.817	5.467	5.467	0.000	0.000	0.000	0.000
276	A	277	PHE	0	-0.057	-0.065	53.649	-0.116	-0.116	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.016	0.027	53.656	-0.142	-0.142	0.000	0.000	0.000	0.000
278	A	279	THR	0	0.057	0.023	53.726	-0.132	-0.132	0.000	0.000	0.000	0.000
279	A	280	ASN	0	0.019	-0.007	48.077	-0.100	-0.100	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.006	-0.012	51.057	-0.080	-0.080	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.025	0.041	53.310	0.020	0.020	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.780	0.879	48.567	6.548	6.548	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.067	-0.025	48.632	-0.045	-0.045	0.000	0.000	0.000	0.000
284	A	285	ALA	0	-0.017	-0.005	51.138	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	286	ASN	0	-0.048	-0.032	54.535	0.126	0.126	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.934	0.968	47.096	6.807	6.807	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.019	0.016	50.894	-0.091	-0.091	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.018	0.005	52.742	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.020	0.009	49.567	0.004	0.004	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.003	-0.002	47.794	-0.122	-0.122	0.000	0.000	0.000	0.000
291	A	292	ALA	0	-0.010	-0.004	49.972	-0.051	-0.051	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.015	-0.006	52.757	0.026	0.026	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.004	-0.004	47.112	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.773	-0.854	46.402	-7.047	-7.047	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.878	-0.917	49.236	-6.023	-6.023	0.000	0.000	0.000	0.000
296	A	297	ARG	1	0.833	0.919	50.218	6.032	6.032	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.002	-0.028	44.843	-0.034	-0.034	0.000	0.000	0.000	0.000
298	A	299	LYS	1	0.839	0.909	45.874	6.502	6.502	0.000	0.000	0.000	0.000
299	A	300	GLN	0	-0.058	-0.030	47.702	0.031	0.031	0.000	0.000	0.000	0.000
300	A	301	TRP	0	0.002	0.015	43.682	-0.072	-0.072	0.000	0.000	0.000	0.000
301	A	302	LYS	1	0.872	0.952	40.878	7.818	7.818	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.747	0.827	33.107	9.565	9.565	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.799	-0.893	34.624	-9.491	-9.491	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.881	-0.941	37.044	-8.031	-8.031	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.011	-0.011	40.200	0.070	0.070	0.000	0.000	0.000	0.000
306	A	307	LEU	0	-0.033	-0.012	34.734	0.029	0.029	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.002	0.009	37.254	-0.080	-0.080	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.822	-0.899	38.154	-7.641	-7.641	0.000	0.000	0.000	0.000
309	A	310	LEU	0	-0.016	-0.020	39.716	0.105	0.105	0.000	0.000	0.000	0.000
310	A	311	ALA	0	0.002	0.007	36.402	0.024	0.024	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.809	0.895	38.243	7.863	7.863	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.033	0.004	40.808	0.126	0.126	0.000	0.000	0.000	0.000
313	A	314	GLY	0	0.013	0.014	39.753	0.144	0.144	0.000	0.000	0.000	0.000
314	A	315	VAL	0	-0.066	-0.039	40.832	0.110	0.110	0.000	0.000	0.000	0.000
315	A	316	PRO	0	-0.018	-0.008	36.792	-0.134	-0.134	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.028	0.008	36.550	0.222	0.222	0.000	0.000	0.000	0.000
317	A	318	GLY	0	0.012	0.011	33.690	-0.297	-0.297	0.000	0.000	0.000	0.000
318	A	319	PRO	0	0.046	0.031	31.479	0.332	0.332	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.034	-0.009	33.191	-0.183	-0.183	0.000	0.000	0.000	0.000
320	A	321	ASN	0	-0.019	-0.010	27.981	0.400	0.400	0.000	0.000	0.000	0.000
321	A	322	THR	0	0.009	-0.020	31.295	-0.128	-0.128	0.000	0.000	0.000	0.000
322	A	323	VAL	0	0.040	-0.006	25.844	-0.303	-0.303	0.000	0.000	0.000	0.000
323	A	324	ALA	0	0.023	0.012	26.653	-0.474	-0.474	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.741	-0.833	27.656	-10.369	-10.369	0.000	0.000	0.000	0.000
325	A	326	VAL	0	-0.037	-0.014	23.357	-0.272	-0.272	0.000	0.000	0.000	0.000
326	A	327	PHE	0	0.022	0.005	20.016	-0.651	-0.651	0.000	0.000	0.000	0.000
327	A	328	ALA	0	0.014	0.017	23.650	-0.390	-0.390	0.000	0.000	0.000	0.000
328	A	329	ASP	-1	-0.790	-0.883	24.279	-12.999	-12.999	0.000	0.000	0.000	0.000
329	A	330	PRO	0	-0.013	0.001	23.508	-0.730	-0.730	0.000	0.000	0.000	0.000
330	A	331	GLN	0	0.049	0.026	21.216	-0.913	-0.913	0.000	0.000	0.000	0.000
331	A	332	PHE	0	-0.010	-0.017	19.938	-1.207	-1.207	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.786	0.869	18.377	12.745	12.745	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.016	0.018	17.284	-1.164	-1.164	0.000	0.000	0.000	0.000
334	A	335	ARG	1	0.888	0.940	15.939	17.267	17.267	0.000	0.000	0.000	0.000
335	A	336	GLY	0	0.041	0.035	13.555	-1.620	-1.620	0.000	0.000	0.000	0.000
336	A	337	MET	0	-0.037	-0.011	13.513	-1.828	-1.828	0.000	0.000	0.000	0.000
337	A	338	LYS	1	0.949	0.978	15.602	16.378	16.378	0.000	0.000	0.000	0.000
338	A	339	ILE	0	0.005	0.005	10.794	-0.907	-0.907	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.939	-0.989	13.719	-17.952	-17.952	0.000	0.000	0.000	0.000
340	A	341	PRO	0	0.047	0.058	11.192	0.395	0.395	0.000	0.000	0.000	0.000
341	A	342	GLN	0	0.021	-0.023	11.658	1.647	1.647	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.023	0.022	15.625	1.182	1.182	0.000	0.000	0.000	0.000
343	A	344	VAL	0	-0.033	-0.016	16.975	1.107	1.107	0.000	0.000	0.000	0.000
344	A	345	PRO	0	-0.074	-0.031	16.706	-1.045	-1.045	0.000	0.000	0.000	0.000
345	A	346	GLY	0	0.030	0.005	17.002	0.623	0.623	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.048	-0.020	16.210	-0.156	-0.156	0.000	0.000	0.000	0.000
347	A	348	ARG	1	0.854	0.932	10.876	24.765	24.765	0.000	0.000	0.000	0.000
348	A	349	THR	0	0.046	-0.010	11.522	2.398	2.398	0.000	0.000	0.000	0.000
349	A	350	PRO	0	-0.069	-0.030	12.595	-1.618	-1.618	0.000	0.000	0.000	0.000
350	A	351	ILE	0	-0.006	-0.001	11.333	1.142	1.142	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.866	0.923	10.142	23.086	23.086	0.000	0.000	0.000	0.000
352	A	353	PHE	0	0.026	0.016	8.107	3.083	3.083	0.000	0.000	0.000	0.000
353	A	354	SER	0	-0.033	-0.024	9.995	-0.651	-0.651	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.930	-0.961	8.496	-31.337	-31.337	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.014	0.014	5.911	-1.208	-1.208	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.877	-0.928	5.591	-40.857	-40.857	0.000	0.000	0.000	0.000
361	A	362	SER	0	-0.006	0.001	8.194	3.977	3.977	0.000	0.000	0.000	0.000
362	A	363	ARG	1	0.713	0.807	11.147	17.035	17.035	0.000	0.000	0.000	0.000
363	A	364	SER	0	-0.007	0.004	14.728	-0.862	-0.862	0.000	0.000	0.000	0.000
364	A	365	PRO	0	-0.030	0.010	16.998	0.429	0.429	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.856	0.917	18.938	14.014	14.014	0.000	0.000	0.000	0.000
366	A	367	LEU	0	-0.005	-0.017	22.317	-0.386	-0.386	0.000	0.000	0.000	0.000
367	A	368	ASN	0	-0.011	-0.016	24.108	0.171	0.171	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.768	-0.827	19.441	-16.133	-16.133	0.000	0.000	0.000	0.000
369	A	370	HIS	0	0.047	0.016	16.595	0.250	0.250	0.000	0.000	0.000	0.000
370	A	371	GLY	0	0.039	0.016	20.021	-0.099	-0.099	0.000	0.000	0.000	0.000
371	A	372	ALA	0	-0.045	-0.021	23.168	0.343	0.343	0.000	0.000	0.000	0.000
372	A	373	ALA	0	-0.010	-0.002	18.022	0.156	0.156	0.000	0.000	0.000	0.000
373	A	374	ILE	0	0.049	0.009	18.883	0.035	0.035	0.000	0.000	0.000	0.000
374	A	375	ARG	1	0.834	0.901	20.610	11.677	11.677	0.000	0.000	0.000	0.000
375	A	376	ALA	0	-0.039	-0.014	21.565	0.336	0.336	0.000	0.000	0.000	0.000
376	A	377	GLU	-1	-0.857	-0.896	16.861	-18.010	-18.010	0.000	0.000	0.000	0.000
377	A	378	LEU	0	-0.053	-0.019	20.705	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	379	ASP	-2	-1.842	-1.881	23.716	-22.022	-22.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)