FMO DATABASE

FMODB ID: 9RL22

Calculation Name: 2FNC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: alpha-d-glucopyranose

Ligand 3-letter code: GLC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FNC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9S5Y1

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	379
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6244368.43161
FMO2-HF: Nuclear repulsion	6098677.425318
FMO2-HF: Total energy	-145691.006292
FMO2-MP2: Total energy	-146115.691826

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-426.694	-417.232	27.797	-19.507	-17.753	-0.217

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.629 / q_NPA : 1.793

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	8	THR	0	-0.008	-0.029	2.342	-3.603	-0.471	1.004	-1.552	-2.584	-0.013
4	A	9	ILE	0	0.003	-0.005	4.752	8.504	8.579	-0.001	-0.014	-0.060	0.000
27	A	32	ILE	0	-0.042	-0.020	3.235	-7.617	-7.171	0.035	-0.130	-0.351	-0.001
28	A	33	PRO	0	-0.041	-0.023	2.334	1.364	2.760	1.244	-0.861	-1.779	-0.001
29	A	34	VAL	0	0.037	0.019	2.310	-27.458	-24.242	3.418	-3.368	-3.266	-0.040
30	A	35	GLU	-1	-0.844	-0.895	1.673	-190.892	-190.111	22.098	-13.426	-9.453	-0.161
31	A	36	VAL	0	0.004	-0.004	4.541	0.065	0.128	-0.001	-0.016	-0.047	0.000
271	A	276	ASN	0	-0.064	-0.050	3.574	-3.592	-3.239	0.000	-0.140	-0.213	-0.001
5	A	10	TRP	0	0.024	0.006	7.773	1.075	1.075	0.000	0.000	0.000	0.000
6	A	11	CYS	0	-0.024	-0.010	10.656	1.285	1.285	0.000	0.000	0.000	0.000
7	A	12	SER	0	0.036	0.018	13.828	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	13	GLU	-1	-0.806	-0.938	16.097	-31.213	-31.213	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.843	0.939	17.576	25.360	25.360	0.000	0.000	0.000	0.000
10	A	15	GLN	0	0.067	0.031	15.540	-0.792	-0.792	0.000	0.000	0.000	0.000
11	A	16	VAL	0	0.011	0.003	11.759	-1.560	-1.560	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.876	-0.934	13.150	-36.461	-36.461	0.000	0.000	0.000	0.000
13	A	18	ILE	0	-0.079	-0.037	15.286	-0.273	-0.273	0.000	0.000	0.000	0.000
14	A	19	LEU	0	0.033	0.004	11.378	-1.122	-1.122	0.000	0.000	0.000	0.000
15	A	20	GLN	0	0.003	-0.007	6.505	-4.842	-4.842	0.000	0.000	0.000	0.000
16	A	21	LYS	1	0.929	0.967	10.395	31.694	31.694	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.007	0.003	12.787	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.047	0.016	8.443	-0.872	-0.872	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.848	-0.930	8.278	-63.923	-63.923	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.856	-0.914	10.088	-32.641	-32.641	0.000	0.000	0.000	0.000
21	A	26	PHE	0	-0.008	0.000	6.750	0.729	0.729	0.000	0.000	0.000	0.000
22	A	27	LYS	1	0.900	0.955	6.292	66.073	66.073	0.000	0.000	0.000	0.000
23	A	28	ALA	0	-0.040	-0.021	8.522	1.274	1.274	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.865	0.933	11.752	36.058	36.058	0.000	0.000	0.000	0.000
25	A	30	TYR	0	-0.054	-0.044	9.149	1.839	1.839	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.006	0.016	8.935	-1.621	-1.621	0.000	0.000	0.000	0.000
32	A	37	GLN	0	-0.066	-0.028	6.902	-1.265	-1.265	0.000	0.000	0.000	0.000
33	A	38	TYR	0	0.032	0.010	8.649	2.298	2.298	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.048	-0.024	11.720	-1.330	-1.330	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.779	-0.887	14.347	-27.679	-27.679	0.000	0.000	0.000	0.000
36	A	41	PHE	0	0.030	0.003	18.172	-0.668	-0.668	0.000	0.000	0.000	0.000
37	A	42	GLY	0	0.011	0.014	19.802	0.058	0.058	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.051	-0.037	17.935	0.540	0.540	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.049	-0.008	14.571	-1.414	-1.414	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.912	0.950	16.424	24.409	24.409	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.043	0.024	18.977	-0.697	-0.697	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.961	0.993	11.320	43.803	43.803	0.000	0.000	0.000	0.000
43	A	48	PHE	0	-0.023	-0.016	12.676	-1.323	-1.323	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.029	-0.018	15.531	-0.489	-0.489	0.000	0.000	0.000	0.000
45	A	50	THR	0	-0.018	-0.007	17.577	0.038	0.038	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.007	0.008	12.447	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	52	ALA	0	-0.006	-0.005	13.772	-1.959	-1.959	0.000	0.000	0.000	0.000
48	A	53	PRO	0	-0.003	-0.003	14.804	-1.305	-1.305	0.000	0.000	0.000	0.000
49	A	54	GLN	0	-0.044	-0.022	14.799	0.209	0.209	0.000	0.000	0.000	0.000
50	A	55	GLY	0	-0.005	0.002	12.589	-1.282	-1.282	0.000	0.000	0.000	0.000
51	A	56	GLN	0	-0.058	-0.030	9.671	-7.286	-7.286	0.000	0.000	0.000	0.000
52	A	57	GLY	0	-0.017	-0.005	9.795	-0.846	-0.846	0.000	0.000	0.000	0.000
53	A	58	ALA	0	0.004	0.008	7.353	-3.265	-3.265	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.742	-0.826	5.692	-84.854	-84.854	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.032	-0.013	8.860	5.671	5.671	0.000	0.000	0.000	0.000
56	A	61	ILE	0	0.004	0.014	10.534	-2.568	-2.568	0.000	0.000	0.000	0.000
57	A	62	VAL	0	-0.013	-0.020	13.054	1.256	1.256	0.000	0.000	0.000	0.000
58	A	63	GLY	0	0.009	0.004	15.652	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.039	0.027	19.152	0.343	0.343	0.000	0.000	0.000	0.000
60	A	65	HIS	0	-0.021	-0.018	22.376	-1.194	-1.194	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.844	-0.930	24.419	-23.812	-23.812	0.000	0.000	0.000	0.000
62	A	67	TRP	0	0.019	-0.011	17.626	-0.693	-0.693	0.000	0.000	0.000	0.000
63	A	68	VAL	0	0.011	0.011	22.238	-0.470	-0.470	0.000	0.000	0.000	0.000
64	A	69	GLY	0	0.052	0.018	23.751	-0.478	-0.478	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.758	-0.853	24.445	-25.003	-25.003	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.002	0.000	18.474	-0.430	-0.430	0.000	0.000	0.000	0.000
67	A	72	ALA	0	-0.010	0.012	21.823	-0.900	-0.900	0.000	0.000	0.000	0.000
68	A	73	VAL	0	-0.044	-0.030	23.767	0.066	0.066	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.051	-0.032	23.074	0.769	0.769	0.000	0.000	0.000	0.000
70	A	75	GLY	0	-0.020	0.003	21.668	-0.730	-0.730	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.033	-0.032	18.085	-1.530	-1.530	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.026	-0.005	16.735	-2.599	-2.599	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.837	-0.928	15.701	-32.962	-32.962	0.000	0.000	0.000	0.000
74	A	79	PRO	0	-0.052	-0.024	17.807	0.304	0.304	0.000	0.000	0.000	0.000
75	A	80	ILE	0	-0.007	-0.005	17.099	-1.537	-1.537	0.000	0.000	0.000	0.000
76	A	81	PRO	0	-0.006	-0.012	18.556	1.645	1.645	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.009	-0.003	21.417	-0.182	-0.182	0.000	0.000	0.000	0.000
78	A	83	PHE	0	0.060	0.029	20.424	-0.216	-0.216	0.000	0.000	0.000	0.000
79	A	84	SER	0	0.001	-0.017	22.471	0.736	0.736	0.000	0.000	0.000	0.000
80	A	85	ASP	-1	-0.797	-0.896	22.679	-23.952	-23.952	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.014	0.020	23.828	0.347	0.347	0.000	0.000	0.000	0.000
82	A	87	LYS	1	0.955	0.964	25.305	20.961	20.961	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.066	-0.036	26.642	1.406	1.406	0.000	0.000	0.000	0.000
84	A	89	PHE	0	-0.023	-0.010	21.843	-0.077	-0.077	0.000	0.000	0.000	0.000
85	A	90	TYR	0	0.024	0.018	27.659	0.922	0.922	0.000	0.000	0.000	0.000
86	A	91	ASP	-1	-0.816	-0.908	29.414	-19.344	-19.344	0.000	0.000	0.000	0.000
87	A	92	THR	0	0.011	-0.002	31.201	-0.280	-0.280	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.048	0.020	26.400	-0.250	-0.250	0.000	0.000	0.000	0.000
89	A	94	LEU	0	-0.010	-0.012	25.314	-0.900	-0.900	0.000	0.000	0.000	0.000
90	A	95	LYS	1	0.869	0.931	27.204	17.775	17.775	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.039	0.038	27.389	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	97	PHE	0	0.020	0.010	20.621	-0.431	-0.431	0.000	0.000	0.000	0.000
93	A	98	SER	0	-0.049	-0.041	24.401	-0.912	-0.912	0.000	0.000	0.000	0.000
94	A	99	TYR	0	0.039	0.023	26.650	0.661	0.661	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.019	0.011	27.924	-0.351	-0.351	0.000	0.000	0.000	0.000
96	A	101	GLY	0	-0.031	-0.015	30.010	0.055	0.055	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.899	0.951	24.874	22.403	22.403	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.029	0.037	22.572	0.184	0.184	0.000	0.000	0.000	0.000
99	A	104	TYR	0	0.013	-0.015	20.910	0.036	0.036	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.042	0.011	18.912	-1.623	-1.623	0.000	0.000	0.000	0.000
101	A	106	VAL	0	-0.031	-0.004	18.040	1.505	1.505	0.000	0.000	0.000	0.000
102	A	107	PRO	0	0.001	0.007	19.331	-1.145	-1.145	0.000	0.000	0.000	0.000
103	A	108	TYR	0	-0.026	-0.059	18.941	-0.501	-0.501	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.019	-0.011	21.591	0.853	0.853	0.000	0.000	0.000	0.000
105	A	110	MET	0	-0.029	-0.004	24.711	-0.198	-0.198	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.794	-0.889	25.541	-24.436	-24.436	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.044	0.020	29.111	0.184	0.184	0.000	0.000	0.000	0.000
108	A	113	VAL	0	0.006	0.014	32.085	-0.230	-0.230	0.000	0.000	0.000	0.000
109	A	114	ALA	0	-0.010	0.009	33.768	0.392	0.392	0.000	0.000	0.000	0.000
110	A	115	LEU	0	0.006	0.016	36.616	-0.191	-0.191	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.056	-0.031	33.554	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	117	TYR	0	0.035	0.010	38.103	0.174	0.174	0.000	0.000	0.000	0.000
113	A	118	ASN	0	0.029	0.006	40.014	-0.184	-0.184	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.860	0.914	41.297	15.387	15.387	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.917	-0.944	42.790	-14.278	-14.278	0.000	0.000	0.000	0.000
116	A	121	TYR	0	-0.023	-0.005	42.675	0.309	0.309	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.053	-0.029	44.790	0.171	0.171	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.893	-0.937	46.694	-12.696	-12.696	0.000	0.000	0.000	0.000
119	A	124	SER	0	-0.076	-0.052	48.771	0.075	0.075	0.000	0.000	0.000	0.000
120	A	125	VAL	0	-0.016	-0.004	44.774	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	126	PRO	0	-0.002	0.007	45.992	0.272	0.272	0.000	0.000	0.000	0.000
122	A	127	LYS	1	0.904	0.942	47.950	11.691	11.691	0.000	0.000	0.000	0.000
123	A	128	THR	0	0.003	0.001	49.544	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	129	MET	0	0.039	0.010	44.202	-0.191	-0.191	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.822	-0.886	48.397	-12.044	-12.044	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.832	-0.912	51.093	-12.016	-12.016	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.040	-0.025	43.491	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	133	ILE	0	0.016	0.007	48.076	-0.111	-0.111	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.988	-0.995	49.460	-11.357	-11.357	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.903	0.951	48.291	12.810	12.810	0.000	0.000	0.000	0.000
131	A	136	ALA	0	-0.043	-0.020	46.704	-0.073	-0.073	0.000	0.000	0.000	0.000
132	A	137	LYS	1	0.920	0.943	48.201	11.903	11.903	0.000	0.000	0.000	0.000
133	A	138	GLN	0	-0.019	-0.007	51.254	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	139	ILE	0	0.007	0.009	46.387	0.047	0.047	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.838	-0.925	46.486	-13.597	-13.597	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-1.022	-0.994	49.051	-11.119	-11.119	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.950	-0.972	52.093	-11.832	-11.832	0.000	0.000	0.000	0.000
138	A	143	TYR	0	-0.086	-0.066	47.881	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	144	GLY	0	-0.027	0.001	48.593	-0.219	-0.219	0.000	0.000	0.000	0.000
140	A	145	GLY	0	0.012	0.008	47.373	0.100	0.100	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-1.000	-1.004	44.482	-13.386	-13.386	0.000	0.000	0.000	0.000
142	A	147	VAL	0	-0.037	-0.013	43.076	-0.422	-0.422	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.788	0.882	41.158	14.986	14.986	0.000	0.000	0.000	0.000
144	A	149	GLY	0	0.034	0.003	43.251	-0.199	-0.199	0.000	0.000	0.000	0.000
145	A	150	PHE	0	-0.065	-0.058	40.691	-0.210	-0.210	0.000	0.000	0.000	0.000
146	A	151	ILE	0	0.026	0.018	37.510	0.008	0.008	0.000	0.000	0.000	0.000
147	A	152	TYR	0	0.000	-0.043	36.019	-0.225	-0.225	0.000	0.000	0.000	0.000
148	A	153	ASP	-1	-0.801	-0.902	31.345	-19.383	-19.383	0.000	0.000	0.000	0.000
149	A	154	VAL	0	0.035	0.017	34.634	-0.193	-0.193	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.035	0.022	35.362	0.182	0.182	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.043	-0.019	29.577	-0.090	-0.090	0.000	0.000	0.000	0.000
152	A	157	PHE	0	0.067	0.010	33.707	0.229	0.229	0.000	0.000	0.000	0.000
153	A	158	TYR	0	-0.036	-0.021	29.988	0.275	0.275	0.000	0.000	0.000	0.000
154	A	159	PHE	0	-0.007	-0.016	29.307	0.070	0.070	0.000	0.000	0.000	0.000
155	A	160	SER	0	0.039	0.029	34.585	0.528	0.528	0.000	0.000	0.000	0.000
156	A	161	ALA	0	-0.002	0.003	35.981	0.505	0.505	0.000	0.000	0.000	0.000
157	A	162	PRO	0	-0.017	-0.003	36.840	0.341	0.341	0.000	0.000	0.000	0.000
158	A	163	PHE	0	0.056	0.018	39.716	0.367	0.367	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.038	-0.001	39.378	0.324	0.324	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.012	-0.016	37.269	0.268	0.268	0.000	0.000	0.000	0.000
161	A	166	GLY	0	-0.003	0.009	41.918	0.179	0.179	0.000	0.000	0.000	0.000
162	A	167	TYR	0	-0.023	-0.035	44.213	0.240	0.240	0.000	0.000	0.000	0.000
163	A	168	GLY	0	-0.007	0.004	45.499	0.298	0.298	0.000	0.000	0.000	0.000
164	A	169	GLY	0	-0.005	0.023	43.279	0.071	0.071	0.000	0.000	0.000	0.000
165	A	170	TYR	0	-0.106	-0.087	40.625	-0.110	-0.110	0.000	0.000	0.000	0.000
166	A	171	VAL	0	0.012	0.000	34.971	0.080	0.080	0.000	0.000	0.000	0.000
167	A	172	PHE	0	0.016	-0.002	33.744	0.085	0.085	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.909	0.976	39.086	13.554	13.554	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.926	-0.959	39.370	-16.043	-16.043	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.032	-0.028	41.545	0.552	0.552	0.000	0.000	0.000	0.000
171	A	176	PRO	0	-0.027	-0.028	42.034	-0.313	-0.313	0.000	0.000	0.000	0.000
172	A	177	GLN	0	-0.016	-0.007	41.788	-0.105	-0.105	0.000	0.000	0.000	0.000
173	A	178	GLY	0	-0.001	0.015	38.216	-0.423	-0.423	0.000	0.000	0.000	0.000
174	A	179	LEU	0	-0.021	-0.008	34.609	0.340	0.340	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.808	-0.883	38.479	-15.001	-15.001	0.000	0.000	0.000	0.000
176	A	181	VAL	0	-0.018	-0.022	35.765	0.031	0.031	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.069	-0.051	38.959	0.096	0.096	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.853	-0.912	42.391	-13.577	-13.577	0.000	0.000	0.000	0.000
179	A	184	ILE	0	0.010	-0.004	39.367	-0.260	-0.260	0.000	0.000	0.000	0.000
180	A	185	GLY	0	0.013	0.007	42.279	0.318	0.318	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.050	-0.037	37.605	0.161	0.161	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.040	0.015	42.221	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	188	ASN	0	-0.061	-0.022	45.571	0.333	0.333	0.000	0.000	0.000	0.000
184	A	189	GLU	-1	-0.869	-0.949	47.954	-12.090	-12.090	0.000	0.000	0.000	0.000
185	A	190	GLY	0	0.010	0.011	47.640	0.071	0.071	0.000	0.000	0.000	0.000
186	A	191	ALA	0	0.011	-0.003	43.731	-0.127	-0.127	0.000	0.000	0.000	0.000
187	A	192	VAL	0	0.004	-0.001	45.186	-0.117	-0.117	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.824	0.915	47.855	12.140	12.140	0.000	0.000	0.000	0.000
189	A	194	GLY	0	0.021	0.012	45.064	0.053	0.053	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.019	-0.002	43.734	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.816	0.895	45.032	12.154	12.154	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.008	0.009	46.623	0.154	0.154	0.000	0.000	0.000	0.000
193	A	198	ILE	0	0.005	-0.004	41.000	0.014	0.014	0.000	0.000	0.000	0.000
194	A	199	LYS	1	0.868	0.916	44.751	12.559	12.559	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.780	0.876	47.046	12.245	12.245	0.000	0.000	0.000	0.000
196	A	201	MET	0	0.008	0.001	43.348	0.119	0.119	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.036	0.000	42.705	-0.073	-0.073	0.000	0.000	0.000	0.000
198	A	203	ASP	-1	-0.869	-0.927	46.836	-12.348	-12.348	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.871	-0.927	50.372	-11.748	-11.748	0.000	0.000	0.000	0.000
200	A	205	GLY	0	-0.012	-0.004	48.470	0.092	0.092	0.000	0.000	0.000	0.000
201	A	206	VAL	0	-0.004	0.012	45.645	-0.160	-0.160	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.064	-0.030	40.975	-0.420	-0.420	0.000	0.000	0.000	0.000
203	A	208	THR	0	0.011	-0.028	41.111	0.280	0.280	0.000	0.000	0.000	0.000
204	A	209	PRO	0	0.016	-0.011	41.176	-0.352	-0.352	0.000	0.000	0.000	0.000
205	A	210	GLY	0	-0.014	0.007	38.262	-0.296	-0.296	0.000	0.000	0.000	0.000
206	A	211	ASP	-1	-0.764	-0.822	36.894	-15.829	-15.829	0.000	0.000	0.000	0.000
207	A	212	ASN	0	0.006	0.007	32.482	-0.671	-0.671	0.000	0.000	0.000	0.000
208	A	213	TYR	0	0.038	0.017	27.345	0.050	0.050	0.000	0.000	0.000	0.000
209	A	214	GLY	0	-0.013	-0.002	29.329	-0.087	-0.087	0.000	0.000	0.000	0.000
210	A	215	THR	0	-0.013	-0.007	30.079	0.091	0.091	0.000	0.000	0.000	0.000
211	A	216	MET	0	-0.010	0.021	32.062	0.383	0.383	0.000	0.000	0.000	0.000
212	A	217	ASP	-1	-0.852	-0.912	28.251	-21.318	-21.318	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.040	-0.031	30.820	0.026	0.026	0.000	0.000	0.000	0.000
214	A	219	MET	0	0.093	0.044	32.046	0.261	0.261	0.000	0.000	0.000	0.000
215	A	220	PHE	0	-0.018	-0.012	34.258	0.321	0.321	0.000	0.000	0.000	0.000
216	A	221	LYS	1	0.807	0.895	27.127	21.844	21.844	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.952	-0.976	33.569	-17.504	-17.504	0.000	0.000	0.000	0.000
218	A	223	GLY	0	-0.006	0.001	36.160	0.416	0.416	0.000	0.000	0.000	0.000
219	A	224	LEU	0	-0.011	0.007	38.579	0.459	0.459	0.000	0.000	0.000	0.000
220	A	225	ALA	0	-0.011	0.002	38.020	0.188	0.188	0.000	0.000	0.000	0.000
221	A	226	ALA	0	0.033	0.029	40.084	-0.176	-0.176	0.000	0.000	0.000	0.000
222	A	227	MET	0	-0.066	-0.029	41.068	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	228	ILE	0	0.013	0.012	34.277	-0.098	-0.098	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.002	-0.002	35.257	0.119	0.119	0.000	0.000	0.000	0.000
225	A	230	ASN	0	0.045	0.002	29.649	-0.781	-0.781	0.000	0.000	0.000	0.000
226	A	231	GLY	0	0.063	0.020	29.774	0.444	0.444	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.028	-0.018	28.393	-0.220	-0.220	0.000	0.000	0.000	0.000
228	A	233	TRP	0	-0.002	0.011	24.400	-0.422	-0.422	0.000	0.000	0.000	0.000
229	A	234	ALA	0	-0.019	0.003	25.712	-0.756	-0.756	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.040	0.044	28.306	0.111	0.111	0.000	0.000	0.000	0.000
231	A	236	LYS	1	0.806	0.900	23.786	24.278	24.278	0.000	0.000	0.000	0.000
232	A	237	SER	0	-0.056	-0.044	26.402	0.143	0.143	0.000	0.000	0.000	0.000
233	A	238	TYR	0	0.014	-0.013	28.283	0.408	0.408	0.000	0.000	0.000	0.000
234	A	239	LYS	1	0.875	0.943	31.064	19.609	19.609	0.000	0.000	0.000	0.000
235	A	240	ASP	-1	-0.864	-0.929	26.644	-22.398	-22.398	0.000	0.000	0.000	0.000
236	A	241	ALA	0	-0.040	-0.015	30.316	0.115	0.115	0.000	0.000	0.000	0.000
237	A	242	GLY	0	-0.019	0.000	32.390	0.454	0.454	0.000	0.000	0.000	0.000
238	A	243	ILE	0	0.011	0.019	35.105	0.538	0.538	0.000	0.000	0.000	0.000
239	A	244	ASN	0	0.012	0.008	37.260	-0.405	-0.405	0.000	0.000	0.000	0.000
240	A	245	TYR	0	-0.034	-0.036	34.637	0.147	0.147	0.000	0.000	0.000	0.000
241	A	246	GLY	0	-0.054	-0.024	39.119	0.180	0.180	0.000	0.000	0.000	0.000
242	A	247	VAL	0	-0.005	-0.011	35.835	-0.262	-0.262	0.000	0.000	0.000	0.000
243	A	248	ALA	0	-0.015	-0.007	39.109	0.374	0.374	0.000	0.000	0.000	0.000
244	A	249	PRO	0	0.018	-0.003	39.799	-0.349	-0.349	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.013	0.002	37.769	0.166	0.166	0.000	0.000	0.000	0.000
246	A	251	PRO	0	-0.010	0.000	41.757	0.082	0.082	0.000	0.000	0.000	0.000
247	A	252	GLU	-1	-0.866	-0.923	45.637	-12.775	-12.775	0.000	0.000	0.000	0.000
248	A	253	LEU	0	-0.030	-0.015	44.691	0.077	0.077	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.805	-0.882	48.656	-11.714	-11.714	0.000	0.000	0.000	0.000
250	A	255	PRO	0	-0.016	-0.020	51.521	-0.155	-0.155	0.000	0.000	0.000	0.000
251	A	256	GLY	0	-0.020	-0.005	51.887	0.194	0.194	0.000	0.000	0.000	0.000
252	A	257	VAL	0	-0.064	-0.019	48.451	-0.082	-0.082	0.000	0.000	0.000	0.000
253	A	258	PRO	0	0.040	0.017	44.545	-0.085	-0.085	0.000	0.000	0.000	0.000
254	A	259	ALA	0	0.022	0.013	41.853	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	260	LYS	1	0.936	0.977	39.935	15.137	15.137	0.000	0.000	0.000	0.000
256	A	261	PRO	0	-0.018	-0.004	35.731	-0.231	-0.231	0.000	0.000	0.000	0.000
257	A	262	PHE	0	0.030	0.009	32.248	-0.028	-0.028	0.000	0.000	0.000	0.000
258	A	263	VAL	0	-0.034	-0.012	31.103	-0.258	-0.258	0.000	0.000	0.000	0.000
259	A	264	GLY	0	0.013	-0.004	27.971	-0.159	-0.159	0.000	0.000	0.000	0.000
260	A	265	VAL	0	-0.058	-0.035	24.475	0.333	0.333	0.000	0.000	0.000	0.000
261	A	266	GLN	0	-0.019	-0.018	21.037	-1.908	-1.908	0.000	0.000	0.000	0.000
262	A	267	GLY	0	0.027	-0.010	19.485	0.542	0.542	0.000	0.000	0.000	0.000
263	A	268	PHE	0	-0.036	-0.003	13.360	-1.123	-1.123	0.000	0.000	0.000	0.000
264	A	269	MET	0	0.008	0.009	15.420	1.836	1.836	0.000	0.000	0.000	0.000
265	A	270	ILE	0	0.010	0.010	11.933	-2.751	-2.751	0.000	0.000	0.000	0.000
266	A	271	ASN	0	0.002	0.001	11.052	6.313	6.313	0.000	0.000	0.000	0.000
267	A	272	ALA	0	-0.006	-0.014	12.926	-1.943	-1.943	0.000	0.000	0.000	0.000
268	A	273	LYS	1	0.930	0.962	13.887	33.640	33.640	0.000	0.000	0.000	0.000
269	A	274	SER	0	-0.043	-0.029	7.798	-1.221	-1.221	0.000	0.000	0.000	0.000
270	A	275	PRO	0	0.021	0.008	6.093	3.502	3.502	0.000	0.000	0.000	0.000
272	A	277	LYS	1	0.823	0.914	6.839	39.417	39.417	0.000	0.000	0.000	0.000
273	A	278	VAL	0	0.023	0.006	9.319	1.639	1.639	0.000	0.000	0.000	0.000
274	A	279	ILE	0	0.011	0.009	4.980	1.981	1.981	0.000	0.000	0.000	0.000
275	A	280	ALA	0	0.024	0.008	8.417	0.680	0.680	0.000	0.000	0.000	0.000
276	A	281	MET	0	0.019	0.017	9.678	3.197	3.197	0.000	0.000	0.000	0.000
277	A	282	GLU	-1	-0.810	-0.845	10.745	-34.881	-34.881	0.000	0.000	0.000	0.000
278	A	283	PHE	0	0.018	-0.013	9.207	1.814	1.814	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.003	0.001	11.491	2.310	2.310	0.000	0.000	0.000	0.000
280	A	285	THR	0	-0.062	-0.051	14.598	2.413	2.413	0.000	0.000	0.000	0.000
281	A	286	ASN	0	-0.029	-0.027	15.464	3.414	3.414	0.000	0.000	0.000	0.000
282	A	287	PHE	0	-0.055	-0.021	12.264	1.061	1.061	0.000	0.000	0.000	0.000
283	A	288	ILE	0	0.012	0.008	13.081	2.044	2.044	0.000	0.000	0.000	0.000
284	A	289	ALA	0	0.012	0.008	15.994	1.747	1.747	0.000	0.000	0.000	0.000
285	A	290	ARG	1	0.911	0.967	16.990	32.907	32.907	0.000	0.000	0.000	0.000
286	A	291	LYS	1	0.919	0.968	20.959	20.363	20.363	0.000	0.000	0.000	0.000
287	A	292	GLU	-1	-0.899	-0.946	20.704	-27.571	-27.571	0.000	0.000	0.000	0.000
288	A	293	THR	0	-0.018	-0.018	16.197	0.460	0.460	0.000	0.000	0.000	0.000
289	A	294	MET	0	0.017	0.020	19.093	-0.215	-0.215	0.000	0.000	0.000	0.000
290	A	295	TYR	0	-0.010	-0.002	21.548	0.340	0.340	0.000	0.000	0.000	0.000
291	A	296	LYS	1	0.821	0.888	18.174	31.526	31.526	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.002	0.003	16.775	-0.392	-0.392	0.000	0.000	0.000	0.000
293	A	298	TYR	0	0.002	0.011	20.159	0.364	0.364	0.000	0.000	0.000	0.000
294	A	299	LEU	0	-0.030	-0.025	23.577	0.546	0.546	0.000	0.000	0.000	0.000
295	A	300	ALA	0	-0.054	-0.014	20.140	0.333	0.333	0.000	0.000	0.000	0.000
296	A	301	ASP	-1	-0.749	-0.842	20.786	-27.566	-27.566	0.000	0.000	0.000	0.000
297	A	302	PRO	0	-0.003	0.024	22.782	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	303	ARG	1	0.769	0.834	21.322	27.744	27.744	0.000	0.000	0.000	0.000
299	A	304	LEU	0	0.027	0.014	26.736	-0.161	-0.161	0.000	0.000	0.000	0.000
300	A	305	PRO	0	-0.015	-0.005	25.911	-0.495	-0.495	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.003	0.005	24.339	0.766	0.766	0.000	0.000	0.000	0.000
302	A	307	ARG	1	0.713	0.829	23.200	24.743	24.743	0.000	0.000	0.000	0.000
303	A	308	LYS	1	0.923	0.942	27.162	18.194	18.194	0.000	0.000	0.000	0.000
304	A	309	ASP	-1	-0.784	-0.878	27.835	-21.861	-21.861	0.000	0.000	0.000	0.000
305	A	310	VAL	0	-0.025	-0.015	25.223	0.018	0.018	0.000	0.000	0.000	0.000
306	A	311	LEU	0	0.044	0.024	28.595	0.247	0.247	0.000	0.000	0.000	0.000
307	A	312	GLU	-1	-0.866	-0.937	30.984	-17.427	-17.427	0.000	0.000	0.000	0.000
308	A	313	LEU	0	-0.082	-0.035	28.672	0.459	0.459	0.000	0.000	0.000	0.000
309	A	314	VAL	0	-0.028	-0.014	29.627	0.122	0.122	0.000	0.000	0.000	0.000
310	A	315	LYS	1	0.835	0.908	32.835	16.419	16.419	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.831	-0.897	35.534	-15.869	-15.869	0.000	0.000	0.000	0.000
312	A	317	ASN	0	-0.008	0.008	32.294	0.660	0.660	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.059	0.020	36.149	-0.075	-0.075	0.000	0.000	0.000	0.000
314	A	319	ASP	-1	-0.759	-0.858	33.259	-18.170	-18.170	0.000	0.000	0.000	0.000
315	A	320	VAL	0	-0.018	-0.013	31.535	-0.185	-0.185	0.000	0.000	0.000	0.000
316	A	321	VAL	0	0.007	0.017	34.081	0.044	0.044	0.000	0.000	0.000	0.000
317	A	322	ALA	0	0.013	0.012	37.577	0.161	0.161	0.000	0.000	0.000	0.000
318	A	323	PHE	0	0.032	0.000	33.120	0.076	0.076	0.000	0.000	0.000	0.000
319	A	324	THR	0	-0.056	-0.040	34.953	-0.257	-0.257	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.007	0.004	36.011	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.001	-0.021	36.535	0.410	0.410	0.000	0.000	0.000	0.000
322	A	327	ALA	0	-0.013	-0.016	34.105	0.026	0.026	0.000	0.000	0.000	0.000
323	A	328	SER	0	-0.121	-0.062	36.013	0.163	0.163	0.000	0.000	0.000	0.000
324	A	329	MET	0	0.008	0.008	39.001	0.308	0.308	0.000	0.000	0.000	0.000
325	A	330	GLY	0	0.042	0.024	37.231	0.201	0.201	0.000	0.000	0.000	0.000
326	A	331	THR	0	-0.025	-0.027	36.561	0.427	0.427	0.000	0.000	0.000	0.000
327	A	332	PRO	0	-0.051	-0.005	32.378	-0.394	-0.394	0.000	0.000	0.000	0.000
328	A	333	MET	0	0.004	0.011	26.882	0.475	0.475	0.000	0.000	0.000	0.000
329	A	334	PRO	0	0.014	0.004	31.153	-0.354	-0.354	0.000	0.000	0.000	0.000
330	A	335	ASN	0	-0.034	-0.014	27.121	0.170	0.170	0.000	0.000	0.000	0.000
331	A	336	VAL	0	0.002	0.010	28.131	-0.675	-0.675	0.000	0.000	0.000	0.000
332	A	337	PRO	0	-0.021	-0.012	28.269	-0.262	-0.262	0.000	0.000	0.000	0.000
333	A	338	GLU	-1	-0.817	-0.918	29.328	-19.539	-19.539	0.000	0.000	0.000	0.000
334	A	339	MET	0	0.000	0.008	29.458	0.768	0.768	0.000	0.000	0.000	0.000
335	A	340	ALA	0	-0.040	-0.006	27.642	0.045	0.045	0.000	0.000	0.000	0.000
336	A	341	PRO	0	-0.010	-0.011	28.947	-0.115	-0.115	0.000	0.000	0.000	0.000
337	A	342	VAL	0	0.010	0.009	31.930	0.444	0.444	0.000	0.000	0.000	0.000
338	A	343	TRP	0	-0.016	-0.028	27.818	0.769	0.769	0.000	0.000	0.000	0.000
339	A	344	SER	0	-0.025	-0.007	30.903	0.041	0.041	0.000	0.000	0.000	0.000
340	A	345	ALA	0	-0.006	0.003	32.403	0.394	0.394	0.000	0.000	0.000	0.000
341	A	346	MET	0	0.017	0.007	35.500	0.597	0.597	0.000	0.000	0.000	0.000
342	A	347	GLY	0	-0.005	0.014	34.267	0.289	0.289	0.000	0.000	0.000	0.000
343	A	348	ASP	-1	-0.928	-0.964	35.303	-17.317	-17.317	0.000	0.000	0.000	0.000
344	A	349	ALA	0	0.024	0.010	37.362	0.409	0.409	0.000	0.000	0.000	0.000
345	A	350	LEU	0	-0.028	-0.012	36.981	0.439	0.439	0.000	0.000	0.000	0.000
346	A	351	SER	0	-0.002	0.005	37.427	0.409	0.409	0.000	0.000	0.000	0.000
347	A	352	ILE	0	0.031	0.016	39.504	0.333	0.333	0.000	0.000	0.000	0.000
348	A	353	ILE	0	-0.048	-0.022	42.752	0.430	0.430	0.000	0.000	0.000	0.000
349	A	354	ILE	0	-0.023	-0.013	39.224	0.339	0.339	0.000	0.000	0.000	0.000
350	A	355	ASN	0	-0.050	-0.033	40.565	0.296	0.296	0.000	0.000	0.000	0.000
351	A	356	GLY	0	-0.016	0.001	44.627	0.241	0.241	0.000	0.000	0.000	0.000
352	A	357	GLN	0	-0.054	-0.032	42.920	0.070	0.070	0.000	0.000	0.000	0.000
353	A	358	ALA	0	-0.007	0.002	46.935	0.127	0.127	0.000	0.000	0.000	0.000
354	A	359	SER	0	-0.038	-0.022	48.611	-0.044	-0.044	0.000	0.000	0.000	0.000
355	A	360	VAL	0	0.032	0.009	46.307	-0.226	-0.226	0.000	0.000	0.000	0.000
356	A	361	GLU	-1	-0.811	-0.911	46.980	-12.481	-12.481	0.000	0.000	0.000	0.000
357	A	362	ASP	-1	-0.871	-0.923	48.688	-12.395	-12.395	0.000	0.000	0.000	0.000
358	A	363	ALA	0	0.059	0.035	43.771	-0.201	-0.201	0.000	0.000	0.000	0.000
359	A	364	LEU	0	-0.004	-0.007	42.320	-0.394	-0.394	0.000	0.000	0.000	0.000
360	A	365	LYS	1	0.855	0.934	43.618	12.240	12.240	0.000	0.000	0.000	0.000
361	A	366	GLU	-1	-0.888	-0.935	42.120	-14.708	-14.708	0.000	0.000	0.000	0.000
362	A	367	ALA	0	0.021	0.006	39.385	-0.362	-0.362	0.000	0.000	0.000	0.000
363	A	368	VAL	0	-0.014	-0.019	39.699	-0.415	-0.415	0.000	0.000	0.000	0.000
364	A	369	GLU	-1	-0.952	-0.972	41.497	-13.757	-13.757	0.000	0.000	0.000	0.000
365	A	370	LYS	1	0.941	0.974	35.663	16.879	16.879	0.000	0.000	0.000	0.000
366	A	371	ILE	0	-0.023	-0.023	36.024	-0.488	-0.488	0.000	0.000	0.000	0.000
367	A	372	LYS	1	0.924	0.979	37.402	14.041	14.041	0.000	0.000	0.000	0.000
368	A	373	ALA	0	0.081	0.049	39.276	-0.264	-0.264	0.000	0.000	0.000	0.000
369	A	374	GLN	0	-0.092	-0.055	32.887	0.009	0.009	0.000	0.000	0.000	0.000
370	A	375	ILE	0	-0.001	0.012	34.715	-0.671	-0.671	0.000	0.000	0.000	0.000
371	A	376	GLU	-1	-0.920	-0.970	36.195	-15.263	-15.263	0.000	0.000	0.000	0.000
372	A	377	LYS	1	0.866	0.944	33.968	18.077	18.077	0.000	0.000	0.000	0.000
373	A	378	GLY	0	0.030	0.023	33.871	-0.325	-0.325	0.000	0.000	0.000	0.000
374	A	379	SER	0	-0.101	-0.058	31.410	-0.743	-0.743	0.000	0.000	0.000	0.000
375	A	380	HIS	0	0.004	-0.003	28.368	-0.884	-0.884	0.000	0.000	0.000	0.000
376	A	381	HIS	0	-0.010	0.001	27.358	-0.804	-0.804	0.000	0.000	0.000	0.000
377	A	382	HIS	1	0.752	0.852	23.652	24.379	24.379	0.000	0.000	0.000	0.000
378	A	383	HIS	0	-0.003	-0.005	25.875	-0.387	-0.387	0.000	0.000	0.000	0.000
379	A	384	HIS	-1	-0.913	-0.938	22.027	-27.590	-27.590	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)