FMO DATABASE

FMODB ID: 3MVZL

Calculation Name: 4B0N-A-Xray547

Preferred Name:

Target Type:

Ligand Name: arachidonic acid | malonic acid

Ligand 3-letter code: ACD | MLA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4B0N

Chain ID: A

ChEMBL ID:

UniProt ID: D8LJ35

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	-6117242.662782
FMO2-HF: Nuclear repulsion	5972579.176217
FMO2-HF: Total energy	-144663.486565
FMO2-MP2: Total energy	-145080.991538

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:36:LYS)

Summations of interaction energy for fragment #1(A:36: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.
-63.825	-60.402	8.484	-5.66	-6.249	-0.078

Interaction energy analysis for fragmet #1(A:36:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.753 / q_NPA : 1.880

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	38	GLU	-1	-0.842	-0.927	1.892	-157.078	-154.002	8.486	-5.639	-5.924	-0.078
4	A	39	GLN	0	-0.016	-0.021	4.958	13.736	13.962	-0.001	-0.018	-0.208	0.000
5	A	40	THR	0	-0.040	-0.007	4.640	2.822	2.943	-0.001	-0.003	-0.117	0.000
6	A	41	VAL	0	-0.015	0.004	7.207	1.715	1.715	0.000	0.000	0.000	0.000
7	A	42	TYR	0	0.033	0.009	5.416	-1.456	-1.456	0.000	0.000	0.000	0.000
8	A	43	PRO	0	0.002	0.022	12.010	1.901	1.901	0.000	0.000	0.000	0.000
9	A	44	VAL	0	-0.020	-0.021	15.128	-0.357	-0.357	0.000	0.000	0.000	0.000
10	A	45	ILE	0	-0.005	-0.009	17.453	1.139	1.139	0.000	0.000	0.000	0.000
11	A	46	ALA	0	-0.041	-0.020	21.078	-0.314	-0.314	0.000	0.000	0.000	0.000
12	A	47	GLY	0	0.075	0.042	22.797	0.499	0.499	0.000	0.000	0.000	0.000
13	A	48	MET	0	-0.055	-0.029	25.445	-0.318	-0.318	0.000	0.000	0.000	0.000
14	A	49	ALA	0	0.006	0.021	27.999	0.461	0.461	0.000	0.000	0.000	0.000
15	A	50	ILE	0	0.030	0.017	31.678	-0.168	-0.168	0.000	0.000	0.000	0.000
16	A	51	GLY	0	0.012	-0.005	33.997	0.263	0.263	0.000	0.000	0.000	0.000
17	A	52	ASN	0	0.007	0.011	37.703	-0.410	-0.410	0.000	0.000	0.000	0.000
18	A	53	PRO	0	0.017	0.016	40.708	0.112	0.112	0.000	0.000	0.000	0.000
19	A	54	GLN	0	0.003	-0.007	44.046	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	55	TYR	0	-0.040	-0.034	47.246	0.149	0.149	0.000	0.000	0.000	0.000
21	A	56	ARG	1	0.848	0.926	44.014	13.791	13.791	0.000	0.000	0.000	0.000
22	A	57	CYS	0	-0.012	0.003	47.440	0.434	0.434	0.000	0.000	0.000	0.000
23	A	58	THR	0	0.005	-0.025	47.778	-0.243	-0.243	0.000	0.000	0.000	0.000
24	A	59	GLN	0	0.036	0.008	46.308	0.233	0.233	0.000	0.000	0.000	0.000
25	A	60	ASN	0	0.010	-0.006	49.591	0.124	0.124	0.000	0.000	0.000	0.000
26	A	61	GLU	-1	-0.788	-0.849	52.428	-11.620	-11.620	0.000	0.000	0.000	0.000
27	A	62	ALA	0	0.043	0.013	50.180	0.154	0.154	0.000	0.000	0.000	0.000
28	A	63	LEU	0	0.005	0.018	52.183	0.073	0.073	0.000	0.000	0.000	0.000
29	A	64	ALA	0	-0.007	0.013	54.122	0.204	0.204	0.000	0.000	0.000	0.000
30	A	65	VAL	0	-0.039	-0.017	54.726	0.192	0.192	0.000	0.000	0.000	0.000
31	A	66	ALA	0	0.015	0.012	53.425	0.134	0.134	0.000	0.000	0.000	0.000
32	A	67	SER	0	-0.047	-0.047	55.562	0.203	0.203	0.000	0.000	0.000	0.000
33	A	68	LYS	1	0.934	0.971	58.530	9.991	9.991	0.000	0.000	0.000	0.000
34	A	69	CYS	0	-0.025	0.015	57.940	0.163	0.163	0.000	0.000	0.000	0.000
35	A	70	PRO	0	0.048	0.001	59.971	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	71	GLY	0	0.011	0.015	60.420	0.055	0.055	0.000	0.000	0.000	0.000
37	A	72	LEU	0	-0.051	-0.020	55.345	-0.175	-0.175	0.000	0.000	0.000	0.000
38	A	73	GLU	-1	-0.954	-0.991	59.023	-9.656	-9.656	0.000	0.000	0.000	0.000
39	A	74	SER	0	-0.009	0.010	59.337	0.168	0.168	0.000	0.000	0.000	0.000
40	A	75	ILE	0	-0.072	-0.040	53.992	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	76	LYS	1	0.876	0.957	57.067	10.116	10.116	0.000	0.000	0.000	0.000
42	A	77	PRO	0	0.002	-0.006	58.474	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	78	VAL	0	-0.034	-0.016	53.069	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	79	LEU	0	0.020	0.015	53.440	-0.268	-0.268	0.000	0.000	0.000	0.000
45	A	80	GLU	-1	-0.877	-0.939	52.922	-10.984	-10.984	0.000	0.000	0.000	0.000
46	A	81	ARG	1	0.919	0.962	49.928	11.726	11.726	0.000	0.000	0.000	0.000
47	A	82	ILE	0	-0.027	-0.017	48.184	-0.279	-0.279	0.000	0.000	0.000	0.000
48	A	83	TYR	0	0.041	0.012	48.270	-0.331	-0.331	0.000	0.000	0.000	0.000
49	A	84	GLY	0	0.033	0.042	48.567	-0.245	-0.245	0.000	0.000	0.000	0.000
50	A	85	ASN	0	-0.075	-0.049	46.729	-0.262	-0.262	0.000	0.000	0.000	0.000
51	A	86	SER	0	0.041	0.004	44.609	-0.348	-0.348	0.000	0.000	0.000	0.000
52	A	87	ARG	1	0.787	0.877	40.142	14.676	14.676	0.000	0.000	0.000	0.000
53	A	88	ILE	0	-0.020	0.019	41.798	-0.241	-0.241	0.000	0.000	0.000	0.000
54	A	89	GLY	0	0.005	0.009	43.853	0.339	0.339	0.000	0.000	0.000	0.000
55	A	90	SER	0	-0.098	-0.059	44.005	0.447	0.447	0.000	0.000	0.000	0.000
56	A	91	ARG	1	0.811	0.904	43.090	12.993	12.993	0.000	0.000	0.000	0.000
57	A	92	TYR	0	-0.048	-0.041	42.086	0.359	0.359	0.000	0.000	0.000	0.000
58	A	93	PHE	0	0.014	-0.003	44.007	-0.152	-0.152	0.000	0.000	0.000	0.000
59	A	94	ALA	0	0.016	-0.001	45.301	0.072	0.072	0.000	0.000	0.000	0.000
60	A	95	VAL	0	0.003	0.006	47.215	0.139	0.139	0.000	0.000	0.000	0.000
61	A	96	PRO	0	0.022	0.023	50.893	-0.075	-0.075	0.000	0.000	0.000	0.000
62	A	97	ASP	-1	-0.808	-0.905	53.745	-11.256	-11.256	0.000	0.000	0.000	0.000
63	A	98	PHE	0	0.001	0.001	50.300	0.126	0.126	0.000	0.000	0.000	0.000
64	A	99	THR	0	-0.045	-0.028	51.750	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	100	PRO	0	0.039	0.023	54.709	0.029	0.029	0.000	0.000	0.000	0.000
66	A	101	GLY	0	-0.014	-0.009	57.904	0.065	0.065	0.000	0.000	0.000	0.000
67	A	102	ARG	1	0.765	0.845	51.592	11.852	11.852	0.000	0.000	0.000	0.000
68	A	103	ALA	0	0.014	0.022	54.819	-0.223	-0.223	0.000	0.000	0.000	0.000
69	A	104	ALA	0	0.030	0.016	53.305	0.121	0.121	0.000	0.000	0.000	0.000
70	A	105	LYS	1	0.960	0.974	55.445	10.402	10.402	0.000	0.000	0.000	0.000
71	A	106	GLY	0	-0.041	-0.041	58.041	0.057	0.057	0.000	0.000	0.000	0.000
72	A	107	ASP	-1	-0.812	-0.857	52.842	-12.059	-12.059	0.000	0.000	0.000	0.000
73	A	108	PRO	0	-0.024	-0.004	55.485	0.104	0.104	0.000	0.000	0.000	0.000
74	A	109	LEU	0	-0.018	-0.016	55.768	-0.181	-0.181	0.000	0.000	0.000	0.000
75	A	110	PHE	0	-0.029	-0.028	51.398	0.085	0.085	0.000	0.000	0.000	0.000
76	A	111	TYR	0	-0.025	-0.030	50.269	0.025	0.025	0.000	0.000	0.000	0.000
77	A	112	PRO	0	-0.011	0.010	56.999	0.146	0.146	0.000	0.000	0.000	0.000
78	A	113	ALA	0	0.015	-0.017	60.616	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	114	ASP	-1	-0.886	-0.904	62.744	-9.701	-9.701	0.000	0.000	0.000	0.000
80	A	115	GLY	0	-0.018	0.001	60.551	0.044	0.044	0.000	0.000	0.000	0.000
81	A	116	SER	0	-0.027	-0.057	59.953	-0.179	-0.179	0.000	0.000	0.000	0.000
82	A	117	TYR	0	-0.040	-0.017	54.175	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	118	GLN	0	-0.015	-0.007	55.329	-0.185	-0.185	0.000	0.000	0.000	0.000
84	A	119	VAL	0	0.021	-0.007	53.790	0.138	0.138	0.000	0.000	0.000	0.000
85	A	120	PRO	0	0.021	0.029	53.699	-0.179	-0.179	0.000	0.000	0.000	0.000
86	A	121	VAL	0	0.015	0.008	48.317	-0.135	-0.135	0.000	0.000	0.000	0.000
87	A	122	ASP	-1	-0.888	-0.941	49.242	-11.931	-11.931	0.000	0.000	0.000	0.000
88	A	123	VAL	0	0.073	0.031	50.535	-0.149	-0.149	0.000	0.000	0.000	0.000
89	A	124	ARG	1	0.750	0.852	48.718	11.981	11.981	0.000	0.000	0.000	0.000
90	A	125	LEU	0	-0.036	-0.015	44.246	-0.297	-0.297	0.000	0.000	0.000	0.000
91	A	126	ASP	-1	-0.896	-0.942	46.866	-12.575	-12.575	0.000	0.000	0.000	0.000
92	A	127	LYS	1	0.807	0.892	48.959	11.918	11.918	0.000	0.000	0.000	0.000
93	A	128	PHE	0	0.006	0.014	39.698	-0.200	-0.200	0.000	0.000	0.000	0.000
94	A	129	LYS	1	0.891	0.938	44.494	13.239	13.239	0.000	0.000	0.000	0.000
95	A	130	GLU	-1	-0.856	-0.919	45.464	-12.376	-12.376	0.000	0.000	0.000	0.000
96	A	131	LYS	1	0.789	0.881	46.147	12.451	12.451	0.000	0.000	0.000	0.000
97	A	132	ALA	0	0.019	0.017	40.938	-0.256	-0.256	0.000	0.000	0.000	0.000
98	A	133	VAL	0	0.012	0.006	41.415	-0.368	-0.368	0.000	0.000	0.000	0.000
99	A	134	PRO	0	-0.023	-0.005	42.066	-0.331	-0.331	0.000	0.000	0.000	0.000
100	A	135	LEU	0	0.016	0.017	39.337	-0.280	-0.280	0.000	0.000	0.000	0.000
101	A	136	VAL	0	0.042	0.002	35.998	-0.408	-0.408	0.000	0.000	0.000	0.000
102	A	137	SER	0	-0.012	-0.015	37.022	-0.452	-0.452	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.862	-0.911	38.483	-16.131	-16.131	0.000	0.000	0.000	0.000
104	A	139	VAL	0	0.019	0.020	33.648	-0.349	-0.349	0.000	0.000	0.000	0.000
105	A	140	ALA	0	0.014	0.010	33.241	-0.584	-0.584	0.000	0.000	0.000	0.000
106	A	141	ARG	1	0.917	0.953	33.450	15.099	15.099	0.000	0.000	0.000	0.000
107	A	142	ARG	1	0.739	0.836	34.562	16.714	16.714	0.000	0.000	0.000	0.000
108	A	143	ALA	0	0.049	0.021	29.430	-0.330	-0.330	0.000	0.000	0.000	0.000
109	A	144	ILE	0	-0.009	-0.007	29.376	-0.693	-0.693	0.000	0.000	0.000	0.000
110	A	145	LYS	1	0.927	0.969	30.481	16.449	16.449	0.000	0.000	0.000	0.000
111	A	146	GLU	-1	-0.965	-0.983	29.298	-19.929	-19.929	0.000	0.000	0.000	0.000
112	A	147	ALA	0	-0.035	-0.011	26.184	-0.715	-0.715	0.000	0.000	0.000	0.000
113	A	148	GLY	0	-0.059	-0.016	26.653	-0.749	-0.749	0.000	0.000	0.000	0.000
114	A	149	LEU	0	-0.076	-0.025	25.688	-0.163	-0.163	0.000	0.000	0.000	0.000
115	A	150	ASN	0	-0.046	-0.028	30.091	1.216	1.216	0.000	0.000	0.000	0.000
116	A	151	VAL	0	-0.028	-0.025	31.913	-0.513	-0.513	0.000	0.000	0.000	0.000
117	A	152	GLU	-1	-0.911	-0.969	33.479	-17.870	-17.870	0.000	0.000	0.000	0.000
118	A	153	ASP	-1	-0.833	-0.903	28.150	-21.482	-21.482	0.000	0.000	0.000	0.000
119	A	154	ILE	0	-0.069	-0.035	27.840	-0.962	-0.962	0.000	0.000	0.000	0.000
120	A	155	SER	0	-0.018	-0.007	25.937	0.481	0.481	0.000	0.000	0.000	0.000
121	A	156	LYS	1	0.820	0.919	24.531	24.078	24.078	0.000	0.000	0.000	0.000
122	A	157	LEU	0	-0.016	-0.002	27.823	-0.115	-0.115	0.000	0.000	0.000	0.000
123	A	158	VAL	0	-0.010	-0.009	26.505	0.088	0.088	0.000	0.000	0.000	0.000
124	A	159	VAL	0	-0.014	-0.002	29.789	0.036	0.036	0.000	0.000	0.000	0.000
125	A	160	VAL	0	0.000	-0.009	29.076	0.045	0.045	0.000	0.000	0.000	0.000
126	A	161	SER	0	0.012	-0.002	32.532	0.387	0.387	0.000	0.000	0.000	0.000
127	A	162	SER	0	-0.021	-0.031	35.100	-0.120	-0.120	0.000	0.000	0.000	0.000
128	A	163	THR	0	-0.010	-0.034	37.445	0.407	0.407	0.000	0.000	0.000	0.000
129	A	164	GLY	0	0.034	0.025	39.564	0.461	0.461	0.000	0.000	0.000	0.000
130	A	165	PHE	0	-0.044	-0.027	38.313	-0.444	-0.444	0.000	0.000	0.000	0.000
131	A	166	LEU	0	0.015	-0.003	41.737	0.327	0.327	0.000	0.000	0.000	0.000
132	A	167	GLY	0	0.030	0.020	42.505	-0.214	-0.214	0.000	0.000	0.000	0.000
133	A	168	PRO	0	-0.034	-0.023	42.882	-0.306	-0.306	0.000	0.000	0.000	0.000
134	A	169	GLY	0	0.057	0.039	39.628	0.124	0.124	0.000	0.000	0.000	0.000
135	A	170	LEU	0	0.048	-0.002	38.059	0.088	0.088	0.000	0.000	0.000	0.000
136	A	171	ASP	-1	-0.749	-0.854	35.473	-16.904	-16.904	0.000	0.000	0.000	0.000
137	A	172	CYS	0	-0.072	-0.039	37.062	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	173	GLU	-1	-0.873	-0.935	40.051	-13.804	-13.804	0.000	0.000	0.000	0.000
139	A	174	LEU	0	-0.008	0.004	35.153	0.100	0.100	0.000	0.000	0.000	0.000
140	A	175	ILE	0	-0.021	-0.007	35.867	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	176	LYS	1	0.900	0.957	38.710	13.756	13.756	0.000	0.000	0.000	0.000
142	A	177	ASN	0	-0.042	-0.030	41.194	0.203	0.203	0.000	0.000	0.000	0.000
143	A	178	LEU	0	-0.064	-0.042	35.433	0.135	0.135	0.000	0.000	0.000	0.000
144	A	179	GLY	0	0.005	0.016	38.435	-0.191	-0.191	0.000	0.000	0.000	0.000
145	A	180	LEU	0	-0.009	0.008	33.513	-0.211	-0.211	0.000	0.000	0.000	0.000
146	A	181	THR	0	0.061	0.032	31.982	0.698	0.698	0.000	0.000	0.000	0.000
147	A	182	ARG	1	0.948	0.948	34.944	15.012	15.012	0.000	0.000	0.000	0.000
148	A	183	SER	0	-0.028	-0.006	32.227	0.350	0.350	0.000	0.000	0.000	0.000
149	A	184	VAL	0	-0.053	-0.007	30.552	-0.558	-0.558	0.000	0.000	0.000	0.000
150	A	185	ASP	-1	-0.883	-0.934	27.002	-21.726	-21.726	0.000	0.000	0.000	0.000
151	A	186	ARG	1	0.922	0.926	30.136	16.648	16.648	0.000	0.000	0.000	0.000
152	A	187	THR	0	-0.019	-0.010	28.853	-0.053	-0.053	0.000	0.000	0.000	0.000
153	A	188	LEU	0	-0.006	-0.001	31.478	-0.045	-0.045	0.000	0.000	0.000	0.000
154	A	189	ILE	0	-0.028	-0.014	27.655	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	190	GLY	0	0.057	0.025	32.159	0.178	0.178	0.000	0.000	0.000	0.000
156	A	191	PHE	0	-0.025	-0.028	34.368	-0.249	-0.249	0.000	0.000	0.000	0.000
157	A	192	MET	0	-0.008	0.014	28.311	-0.159	-0.159	0.000	0.000	0.000	0.000
158	A	193	GLY	0	0.041	0.018	31.795	-0.348	-0.348	0.000	0.000	0.000	0.000
159	A	194	CYS	0	-0.030	-0.016	32.565	-0.051	-0.051	0.000	0.000	0.000	0.000
160	A	195	ALA	0	0.032	0.031	27.526	-0.362	-0.362	0.000	0.000	0.000	0.000
161	A	196	ALA	0	0.030	0.031	27.398	-0.836	-0.836	0.000	0.000	0.000	0.000
162	A	197	ALA	0	0.071	0.015	27.221	-0.453	-0.453	0.000	0.000	0.000	0.000
163	A	198	MET	0	-0.059	-0.013	23.039	-1.145	-1.145	0.000	0.000	0.000	0.000
164	A	199	ASN	0	0.016	-0.004	22.841	-0.905	-0.905	0.000	0.000	0.000	0.000
165	A	200	GLY	0	0.048	0.014	24.440	-0.380	-0.380	0.000	0.000	0.000	0.000
166	A	201	PHE	0	-0.003	-0.018	20.799	-0.411	-0.411	0.000	0.000	0.000	0.000
167	A	202	ARG	1	0.769	0.885	19.329	25.222	25.222	0.000	0.000	0.000	0.000
168	A	203	ASN	0	0.074	0.031	20.413	-1.209	-1.209	0.000	0.000	0.000	0.000
169	A	204	ALA	0	-0.016	0.006	22.324	0.282	0.282	0.000	0.000	0.000	0.000
170	A	205	ASN	0	0.021	-0.011	16.724	-0.514	-0.514	0.000	0.000	0.000	0.000
171	A	206	ASP	-1	-0.875	-0.929	17.284	-32.469	-32.469	0.000	0.000	0.000	0.000
172	A	207	TYR	0	-0.026	-0.015	18.447	-0.499	-0.499	0.000	0.000	0.000	0.000
173	A	208	VAL	0	-0.004	-0.003	17.682	-0.299	-0.299	0.000	0.000	0.000	0.000
174	A	209	THR	0	-0.039	-0.033	13.547	-1.158	-1.158	0.000	0.000	0.000	0.000
175	A	210	ALA	0	-0.002	0.008	14.961	-1.575	-1.575	0.000	0.000	0.000	0.000
176	A	211	ASN	0	-0.112	-0.057	17.205	1.428	1.428	0.000	0.000	0.000	0.000
177	A	212	PRO	0	0.029	0.006	15.059	1.054	1.054	0.000	0.000	0.000	0.000
178	A	213	GLY	0	0.003	0.004	17.382	0.397	0.397	0.000	0.000	0.000	0.000
179	A	214	LYS	1	0.913	0.973	20.438	26.324	26.324	0.000	0.000	0.000	0.000
180	A	215	TYR	0	0.046	0.019	21.754	-1.360	-1.360	0.000	0.000	0.000	0.000
181	A	216	ALA	0	-0.019	-0.006	23.275	0.848	0.848	0.000	0.000	0.000	0.000
182	A	217	LEU	0	-0.005	0.001	25.022	-0.238	-0.238	0.000	0.000	0.000	0.000
183	A	218	MET	0	-0.011	0.008	25.283	0.876	0.876	0.000	0.000	0.000	0.000
184	A	219	ILE	0	0.009	-0.014	27.709	0.075	0.075	0.000	0.000	0.000	0.000
185	A	220	CYS	0	-0.014	0.017	29.514	0.014	0.014	0.000	0.000	0.000	0.000
186	A	221	VAL	0	0.018	-0.003	32.266	0.215	0.215	0.000	0.000	0.000	0.000
187	A	222	GLU	-1	-0.703	-0.803	35.814	-16.691	-16.691	0.000	0.000	0.000	0.000
188	A	223	LEU	0	-0.020	-0.011	38.498	0.119	0.119	0.000	0.000	0.000	0.000
189	A	224	SER	0	0.019	-0.008	41.675	0.275	0.275	0.000	0.000	0.000	0.000
190	A	225	SER	0	-0.046	-0.061	43.465	0.370	0.370	0.000	0.000	0.000	0.000
191	A	226	VAL	0	0.007	0.021	45.889	0.345	0.345	0.000	0.000	0.000	0.000
192	A	227	HIS	0	-0.023	-0.018	44.097	0.405	0.405	0.000	0.000	0.000	0.000
193	A	228	THR	0	-0.044	-0.006	47.743	0.119	0.119	0.000	0.000	0.000	0.000
194	A	229	THR	0	-0.021	-0.046	49.995	0.058	0.058	0.000	0.000	0.000	0.000
195	A	230	PHE	0	-0.018	-0.023	52.279	0.159	0.159	0.000	0.000	0.000	0.000
196	A	231	ASP	-1	-0.802	-0.870	52.846	-11.300	-11.300	0.000	0.000	0.000	0.000
197	A	232	ASP	-1	-0.791	-0.899	54.309	-10.638	-10.638	0.000	0.000	0.000	0.000
198	A	233	ASN	0	-0.031	-0.029	50.941	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	234	ILE	0	0.029	0.009	50.001	-0.149	-0.149	0.000	0.000	0.000	0.000
200	A	235	ASN	0	-0.062	-0.034	44.597	-0.268	-0.268	0.000	0.000	0.000	0.000
201	A	236	ASP	-1	-0.805	-0.911	47.312	-12.743	-12.743	0.000	0.000	0.000	0.000
202	A	237	ALA	0	0.040	0.030	48.549	-0.132	-0.132	0.000	0.000	0.000	0.000
203	A	238	ILE	0	-0.035	-0.023	44.470	-0.083	-0.083	0.000	0.000	0.000	0.000
204	A	239	LEU	0	-0.021	-0.010	42.393	-0.277	-0.277	0.000	0.000	0.000	0.000
205	A	240	HIS	0	0.020	0.008	44.931	-0.099	-0.099	0.000	0.000	0.000	0.000
206	A	241	ALA	0	-0.030	0.007	46.858	0.060	0.060	0.000	0.000	0.000	0.000
207	A	242	ILE	0	-0.014	-0.008	40.628	-0.158	-0.158	0.000	0.000	0.000	0.000
208	A	243	PHE	0	-0.028	-0.013	38.809	-0.368	-0.368	0.000	0.000	0.000	0.000
209	A	244	ALA	0	0.040	0.025	40.507	0.412	0.412	0.000	0.000	0.000	0.000
210	A	245	ASP	-1	-0.748	-0.823	40.916	-14.165	-14.165	0.000	0.000	0.000	0.000
211	A	246	GLY	0	-0.007	-0.013	37.996	0.038	0.038	0.000	0.000	0.000	0.000
212	A	247	CYS	0	-0.083	-0.036	35.125	-0.107	-0.107	0.000	0.000	0.000	0.000
213	A	248	ALA	0	0.002	0.002	30.928	0.042	0.042	0.000	0.000	0.000	0.000
214	A	249	ALA	0	0.000	0.005	30.083	-0.096	-0.096	0.000	0.000	0.000	0.000
215	A	250	ALA	0	0.008	0.003	24.642	-0.097	-0.097	0.000	0.000	0.000	0.000
216	A	251	VAL	0	0.021	0.013	25.092	0.099	0.099	0.000	0.000	0.000	0.000
217	A	252	LEU	0	-0.041	-0.022	19.700	-0.663	-0.663	0.000	0.000	0.000	0.000
218	A	253	LYS	1	0.990	0.993	18.330	32.442	32.442	0.000	0.000	0.000	0.000
219	A	254	GLY	0	0.032	0.021	15.837	-0.908	-0.908	0.000	0.000	0.000	0.000
220	A	255	ALA	0	-0.007	-0.004	14.729	0.400	0.400	0.000	0.000	0.000	0.000
221	A	256	ARG	1	0.869	0.907	9.922	41.428	41.428	0.000	0.000	0.000	0.000
222	A	257	LYS	1	0.870	0.922	4.878	88.384	88.384	0.000	0.000	0.000	0.000
223	A	258	SER	0	-0.012	-0.012	10.486	0.921	0.921	0.000	0.000	0.000	0.000
224	A	259	GLU	-1	-0.798	-0.860	13.575	-38.934	-38.934	0.000	0.000	0.000	0.000
225	A	260	CYS	0	-0.056	-0.022	16.093	2.595	2.595	0.000	0.000	0.000	0.000
226	A	261	PRO	0	0.027	0.017	17.442	-1.052	-1.052	0.000	0.000	0.000	0.000
227	A	262	LYS	1	0.961	0.988	15.727	35.430	35.430	0.000	0.000	0.000	0.000
228	A	263	GLY	0	0.064	0.042	16.336	1.924	1.924	0.000	0.000	0.000	0.000
229	A	264	THR	0	-0.030	-0.032	15.765	2.204	2.204	0.000	0.000	0.000	0.000
230	A	265	LEU	0	-0.016	-0.002	15.130	-1.997	-1.997	0.000	0.000	0.000	0.000
231	A	266	ALA	0	0.011	0.005	12.503	1.291	1.291	0.000	0.000	0.000	0.000
232	A	267	ILE	0	-0.032	-0.021	14.330	0.189	0.189	0.000	0.000	0.000	0.000
233	A	268	VAL	0	-0.030	-0.012	8.813	-1.555	-1.555	0.000	0.000	0.000	0.000
234	A	269	ASP	-1	-0.772	-0.869	10.767	-41.727	-41.727	0.000	0.000	0.000	0.000
235	A	270	ASN	0	-0.051	-0.033	12.961	3.490	3.490	0.000	0.000	0.000	0.000
236	A	271	HIS	0	0.037	0.020	16.063	-2.075	-2.075	0.000	0.000	0.000	0.000
237	A	272	ALA	0	0.033	0.005	18.499	0.975	0.975	0.000	0.000	0.000	0.000
238	A	273	TRP	0	-0.007	-0.003	21.903	-1.086	-1.086	0.000	0.000	0.000	0.000
239	A	274	LEU	0	0.015	0.015	24.629	0.405	0.405	0.000	0.000	0.000	0.000
240	A	275	MET	0	-0.067	-0.022	28.296	0.038	0.038	0.000	0.000	0.000	0.000
241	A	276	GLU	-1	-0.918	-0.948	30.362	-18.255	-18.255	0.000	0.000	0.000	0.000
242	A	277	GLY	0	-0.017	0.004	33.112	0.144	0.144	0.000	0.000	0.000	0.000
243	A	278	THR	0	-0.042	-0.038	33.754	0.072	0.072	0.000	0.000	0.000	0.000
244	A	279	GLU	-1	-0.836	-0.923	36.380	-16.002	-16.002	0.000	0.000	0.000	0.000
245	A	280	ASP	-1	-0.805	-0.869	37.847	-14.612	-14.612	0.000	0.000	0.000	0.000
246	A	281	GLY	0	-0.032	-0.009	37.400	0.169	0.169	0.000	0.000	0.000	0.000
247	A	282	ILE	0	-0.024	-0.038	33.724	0.132	0.132	0.000	0.000	0.000	0.000
248	A	283	THR	0	-0.020	0.006	37.588	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	284	LEU	0	0.007	-0.012	36.458	0.102	0.102	0.000	0.000	0.000	0.000
250	A	285	ALA	0	0.010	0.000	40.858	0.028	0.028	0.000	0.000	0.000	0.000
251	A	286	ILE	0	0.007	0.005	42.430	0.011	0.011	0.000	0.000	0.000	0.000
252	A	287	LYS	1	0.956	0.987	45.994	12.664	12.664	0.000	0.000	0.000	0.000
253	A	288	PRO	0	0.038	-0.001	49.739	-0.076	-0.076	0.000	0.000	0.000	0.000
254	A	289	ASN	0	0.038	0.031	52.681	0.026	0.026	0.000	0.000	0.000	0.000
255	A	290	GLY	0	0.057	0.027	48.930	0.000	0.000	0.000	0.000	0.000	0.000
256	A	291	ILE	0	-0.058	-0.025	42.023	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	292	THR	0	-0.004	0.006	45.274	0.107	0.107	0.000	0.000	0.000	0.000
258	A	293	CYS	0	-0.049	-0.025	39.761	-0.287	-0.287	0.000	0.000	0.000	0.000
259	A	294	THR	0	0.012	0.009	42.100	0.411	0.411	0.000	0.000	0.000	0.000
260	A	295	LEU	0	0.007	0.017	38.601	-0.362	-0.362	0.000	0.000	0.000	0.000
261	A	296	SER	0	0.013	-0.003	40.936	0.321	0.321	0.000	0.000	0.000	0.000
262	A	297	LYS	1	0.950	0.950	41.367	12.242	12.242	0.000	0.000	0.000	0.000
263	A	298	PHE	0	-0.018	-0.003	40.419	0.095	0.095	0.000	0.000	0.000	0.000
264	A	299	LEU	0	0.060	0.056	34.705	-0.357	-0.357	0.000	0.000	0.000	0.000
265	A	300	PRO	0	-0.022	-0.017	35.762	-0.442	-0.442	0.000	0.000	0.000	0.000
266	A	301	GLN	0	0.078	0.041	35.654	-0.421	-0.421	0.000	0.000	0.000	0.000
267	A	302	TYR	0	-0.065	-0.059	34.226	-0.328	-0.328	0.000	0.000	0.000	0.000
268	A	303	ILE	0	0.021	0.021	30.635	-0.538	-0.538	0.000	0.000	0.000	0.000
269	A	304	ALA	0	0.029	0.016	31.038	-0.578	-0.578	0.000	0.000	0.000	0.000
270	A	305	LYS	1	0.904	0.957	31.809	16.695	16.695	0.000	0.000	0.000	0.000
271	A	306	ASN	0	-0.020	-0.025	28.919	-0.295	-0.295	0.000	0.000	0.000	0.000
272	A	307	ILE	0	-0.016	-0.002	25.726	-0.798	-0.798	0.000	0.000	0.000	0.000
273	A	308	ALA	0	0.041	0.025	25.223	-0.927	-0.927	0.000	0.000	0.000	0.000
274	A	309	PHE	0	-0.010	0.004	23.863	-1.021	-1.021	0.000	0.000	0.000	0.000
275	A	310	PHE	0	-0.013	-0.004	21.631	-1.141	-1.141	0.000	0.000	0.000	0.000
276	A	311	ALA	0	0.042	0.016	20.716	-1.359	-1.359	0.000	0.000	0.000	0.000
277	A	312	ASP	-1	-0.783	-0.866	19.377	-25.934	-25.934	0.000	0.000	0.000	0.000
278	A	313	GLY	0	-0.035	-0.015	18.476	-1.367	-1.367	0.000	0.000	0.000	0.000
279	A	314	PHE	0	-0.057	-0.026	14.764	-1.682	-1.682	0.000	0.000	0.000	0.000
280	A	315	LEU	0	0.019	0.000	14.729	-2.447	-2.447	0.000	0.000	0.000	0.000
281	A	316	LYS	1	0.979	0.990	13.920	24.691	24.691	0.000	0.000	0.000	0.000
282	A	317	LYS	1	0.796	0.914	11.731	34.542	34.542	0.000	0.000	0.000	0.000
283	A	318	HIS	0	-0.090	-0.059	9.365	-7.128	-7.128	0.000	0.000	0.000	0.000
284	A	319	LYS	1	0.856	0.929	7.645	52.912	52.912	0.000	0.000	0.000	0.000
285	A	320	LEU	0	-0.007	0.012	12.250	-0.211	-0.211	0.000	0.000	0.000	0.000
286	A	321	GLY	0	0.008	0.001	14.830	1.114	1.114	0.000	0.000	0.000	0.000
287	A	322	ARG	1	0.789	0.829	18.571	22.269	22.269	0.000	0.000	0.000	0.000
288	A	323	ASP	-1	-0.883	-0.945	20.963	-24.593	-24.593	0.000	0.000	0.000	0.000
289	A	324	ASP	-1	-0.904	-0.933	16.060	-33.006	-33.006	0.000	0.000	0.000	0.000
290	A	325	VAL	0	-0.071	-0.031	17.343	-1.515	-1.515	0.000	0.000	0.000	0.000
291	A	326	ASP	-1	-0.796	-0.894	19.575	-27.764	-27.764	0.000	0.000	0.000	0.000
292	A	327	PHE	0	-0.056	-0.032	19.757	1.427	1.427	0.000	0.000	0.000	0.000
293	A	328	TRP	0	0.063	0.017	21.853	-0.945	-0.945	0.000	0.000	0.000	0.000
294	A	329	CYS	0	-0.083	-0.024	23.976	0.932	0.932	0.000	0.000	0.000	0.000
295	A	330	VAL	0	0.030	0.019	25.839	-0.273	-0.273	0.000	0.000	0.000	0.000
296	A	331	HIS	0	0.065	0.033	28.100	0.178	0.178	0.000	0.000	0.000	0.000
297	A	332	PRO	0	-0.015	0.006	30.231	0.338	0.338	0.000	0.000	0.000	0.000
298	A	333	GLY	0	-0.026	-0.020	33.786	0.462	0.462	0.000	0.000	0.000	0.000
299	A	334	GLY	0	0.072	0.015	35.590	0.483	0.483	0.000	0.000	0.000	0.000
300	A	335	ARG	1	0.837	0.921	37.503	13.630	13.630	0.000	0.000	0.000	0.000
301	A	336	ARG	1	0.869	0.906	38.076	14.565	14.565	0.000	0.000	0.000	0.000
302	A	337	ILE	0	-0.041	-0.002	33.397	-0.217	-0.217	0.000	0.000	0.000	0.000
303	A	338	ILE	0	-0.004	0.008	32.879	-0.572	-0.572	0.000	0.000	0.000	0.000
304	A	339	GLU	-1	-0.832	-0.919	33.613	-15.181	-15.181	0.000	0.000	0.000	0.000
305	A	340	GLU	-1	-0.806	-0.895	34.717	-16.101	-16.101	0.000	0.000	0.000	0.000
306	A	341	ALA	0	-0.014	-0.002	29.688	-0.415	-0.415	0.000	0.000	0.000	0.000
307	A	342	GLN	0	0.048	0.033	29.931	-0.494	-0.494	0.000	0.000	0.000	0.000
308	A	343	ASN	0	-0.038	-0.034	31.469	-0.370	-0.370	0.000	0.000	0.000	0.000
309	A	344	GLY	0	0.003	0.001	30.593	-0.097	-0.097	0.000	0.000	0.000	0.000
310	A	345	LEU	0	-0.078	-0.035	24.841	-0.644	-0.644	0.000	0.000	0.000	0.000
311	A	346	GLY	0	0.004	0.013	27.449	-0.569	-0.569	0.000	0.000	0.000	0.000
312	A	347	LEU	0	-0.065	-0.016	25.784	-0.087	-0.087	0.000	0.000	0.000	0.000
313	A	348	SER	0	-0.004	-0.020	29.794	0.681	0.681	0.000	0.000	0.000	0.000
314	A	349	GLU	-1	-0.846	-0.912	31.939	-15.889	-15.889	0.000	0.000	0.000	0.000
315	A	350	GLU	-1	-0.880	-0.966	32.440	-17.085	-17.085	0.000	0.000	0.000	0.000
316	A	351	GLN	0	-0.008	0.016	25.856	0.210	0.210	0.000	0.000	0.000	0.000
317	A	352	THR	0	-0.006	-0.009	28.831	-0.498	-0.498	0.000	0.000	0.000	0.000
318	A	353	ALA	0	0.036	0.025	31.203	0.383	0.383	0.000	0.000	0.000	0.000
319	A	354	ASP	-1	-0.800	-0.881	29.129	-19.512	-19.512	0.000	0.000	0.000	0.000
320	A	355	SER	0	-0.001	-0.021	30.412	0.158	0.158	0.000	0.000	0.000	0.000
321	A	356	TRP	0	-0.004	-0.016	32.768	0.732	0.732	0.000	0.000	0.000	0.000
322	A	357	ALA	0	-0.034	-0.012	35.145	0.472	0.472	0.000	0.000	0.000	0.000
323	A	358	VAL	0	-0.034	-0.021	32.842	0.337	0.337	0.000	0.000	0.000	0.000
324	A	359	LEU	0	-0.014	0.003	36.031	0.383	0.383	0.000	0.000	0.000	0.000
325	A	360	GLY	0	0.032	0.013	38.224	0.403	0.403	0.000	0.000	0.000	0.000
326	A	361	GLU	-1	-0.811	-0.881	39.355	-14.081	-14.081	0.000	0.000	0.000	0.000
327	A	362	TYR	0	0.011	-0.007	36.393	0.111	0.111	0.000	0.000	0.000	0.000
328	A	363	GLY	0	0.045	0.036	40.208	0.208	0.208	0.000	0.000	0.000	0.000
329	A	364	ASN	0	-0.028	-0.013	36.402	-0.790	-0.790	0.000	0.000	0.000	0.000
330	A	365	MET	0	-0.024	-0.003	36.018	0.171	0.171	0.000	0.000	0.000	0.000
331	A	366	LEU	0	0.022	0.001	35.211	-0.173	-0.173	0.000	0.000	0.000	0.000
332	A	367	SER	0	0.013	0.000	31.608	-0.508	-0.508	0.000	0.000	0.000	0.000
333	A	368	PRO	0	-0.034	-0.020	30.812	-0.738	-0.738	0.000	0.000	0.000	0.000
334	A	369	SER	0	0.001	-0.014	31.545	-0.164	-0.164	0.000	0.000	0.000	0.000
335	A	370	VAL	0	0.039	0.005	26.208	-0.134	-0.134	0.000	0.000	0.000	0.000
336	A	371	MET	0	-0.024	0.000	27.224	-0.915	-0.915	0.000	0.000	0.000	0.000
337	A	372	PHE	0	0.012	0.004	28.599	-0.264	-0.264	0.000	0.000	0.000	0.000
338	A	373	VAL	0	-0.021	-0.001	27.983	0.056	0.056	0.000	0.000	0.000	0.000
339	A	374	LEU	0	0.039	0.021	22.144	-0.161	-0.161	0.000	0.000	0.000	0.000
340	A	375	SER	0	0.010	-0.006	26.218	-0.363	-0.363	0.000	0.000	0.000	0.000
341	A	376	ARG	1	0.770	0.877	28.551	18.820	18.820	0.000	0.000	0.000	0.000
342	A	377	VAL	0	0.019	0.016	23.353	0.186	0.186	0.000	0.000	0.000	0.000
343	A	378	PHE	0	0.077	0.014	20.713	-0.188	-0.188	0.000	0.000	0.000	0.000
344	A	379	LYS	1	0.928	0.978	25.427	18.392	18.392	0.000	0.000	0.000	0.000
345	A	380	ARG	1	0.854	0.911	27.578	20.760	20.760	0.000	0.000	0.000	0.000
346	A	381	HIS	0	0.005	0.013	19.506	0.951	0.951	0.000	0.000	0.000	0.000
347	A	382	ASN	0	0.061	0.014	24.176	-0.955	-0.955	0.000	0.000	0.000	0.000
348	A	383	ALA	0	-0.020	-0.002	25.906	0.195	0.195	0.000	0.000	0.000	0.000
349	A	384	ALA	0	-0.022	-0.004	24.927	0.394	0.394	0.000	0.000	0.000	0.000
350	A	385	LEU	0	0.023	0.020	20.676	0.191	0.191	0.000	0.000	0.000	0.000
351	A	386	ALA	0	-0.031	-0.015	24.762	0.107	0.107	0.000	0.000	0.000	0.000
352	A	387	GLN	0	-0.039	-0.011	27.977	0.690	0.690	0.000	0.000	0.000	0.000
353	A	388	GLY	0	0.011	0.006	25.842	0.309	0.309	0.000	0.000	0.000	0.000
354	A	389	LYS	1	0.852	0.927	25.157	19.818	19.818	0.000	0.000	0.000	0.000
355	A	390	PRO	0	0.022	0.003	20.044	-0.178	-0.178	0.000	0.000	0.000	0.000
356	A	391	GLY	0	0.009	0.015	19.986	-1.162	-1.162	0.000	0.000	0.000	0.000
357	A	392	TYR	0	-0.038	-0.026	20.289	0.184	0.184	0.000	0.000	0.000	0.000
358	A	393	GLN	0	0.020	0.003	15.435	-2.880	-2.880	0.000	0.000	0.000	0.000
359	A	394	THR	0	-0.041	-0.035	14.352	-3.832	-3.832	0.000	0.000	0.000	0.000
360	A	395	GLY	0	0.043	0.027	16.429	1.706	1.706	0.000	0.000	0.000	0.000
361	A	396	MET	0	-0.042	0.004	18.054	-0.900	-0.900	0.000	0.000	0.000	0.000
362	A	397	ALA	0	-0.014	-0.001	20.032	1.373	1.373	0.000	0.000	0.000	0.000
363	A	398	PHE	0	0.027	0.001	21.968	-0.703	-0.703	0.000	0.000	0.000	0.000
364	A	399	SER	0	-0.035	-0.026	24.519	0.996	0.996	0.000	0.000	0.000	0.000
365	A	400	PHE	0	0.020	0.001	27.274	-0.447	-0.447	0.000	0.000	0.000	0.000
366	A	401	SER	0	-0.015	-0.019	28.072	0.573	0.573	0.000	0.000	0.000	0.000
367	A	402	PRO	0	-0.005	-0.018	30.899	0.189	0.189	0.000	0.000	0.000	0.000
368	A	403	GLY	0	-0.008	0.001	32.262	-0.377	-0.377	0.000	0.000	0.000	0.000
369	A	404	VAL	0	0.027	0.020	31.404	0.373	0.373	0.000	0.000	0.000	0.000
370	A	405	GLY	0	0.027	0.020	28.604	-0.292	-0.292	0.000	0.000	0.000	0.000
371	A	406	ALA	0	-0.027	-0.014	25.529	0.397	0.397	0.000	0.000	0.000	0.000
372	A	407	GLU	-1	-0.772	-0.862	23.678	-23.576	-23.576	0.000	0.000	0.000	0.000
373	A	408	GLY	0	0.022	-0.013	21.496	0.631	0.631	0.000	0.000	0.000	0.000
374	A	409	ILE	0	-0.040	-0.020	17.864	-0.946	-0.946	0.000	0.000	0.000	0.000
375	A	410	LEU	0	0.005	0.012	12.650	1.116	1.116	0.000	0.000	0.000	0.000
376	A	411	LEU	0	-0.007	-0.014	14.754	-1.625	-1.625	0.000	0.000	0.000	0.000
377	A	412	ARG	1	0.923	0.951	9.305	46.974	46.974	0.000	0.000	0.000	0.000
378	A	413	GLN	0	-0.040	-0.012	13.517	0.006	0.006	0.000	0.000	0.000	0.000
379	A	414	ILE	-1	-0.889	-0.932	10.042	-45.838	-45.838	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:LYS)