FMO DATABASE

FMODB ID: G7MM1

Calculation Name: 2H9F-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol | cobalt (ii) ion | chloride ion

Ligand 3-letter code: SO4 | GOL | CO | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2H9F

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I5E5

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	395
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5999043.885856
FMO2-HF: Nuclear repulsion	5851981.733159
FMO2-HF: Total energy	-147062.152696
FMO2-MP2: Total energy	-147489.156881

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:1:MET)

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

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.
-85.781	-81.447	7.418	-3.663	-8.088	-0.036

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.913

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	3	HIS	0	0.089	0.056	3.197	3.637	6.254	0.022	-1.069	-1.570	-0.005
4	A	4	PRO	0	-0.017	-0.018	2.398	-14.108	-11.160	4.718	-3.197	-4.469	-0.031
5	A	5	PRO	0	0.003	-0.006	2.855	4.708	3.462	2.679	0.608	-2.040	0.000
6	A	6	GLN	0	-0.001	-0.002	5.072	0.965	0.980	-0.001	-0.005	-0.009	0.000
7	A	7	ILE	0	0.008	0.015	8.661	0.179	0.179	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.847	0.937	11.392	17.683	17.683	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.027	0.012	14.232	-0.111	-0.111	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.041	-0.014	17.531	0.245	0.245	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.021	0.011	20.824	0.090	0.090	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.022	-0.016	23.120	0.254	0.254	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.007	0.019	25.252	0.242	0.242	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.052	0.020	27.082	0.218	0.218	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.822	0.900	30.930	7.716	7.716	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.033	0.009	33.946	0.095	0.095	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.036	0.016	36.403	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.033	-0.008	38.653	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.028	-0.023	34.417	-0.087	-0.087	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.903	0.950	29.045	9.861	9.861	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.050	0.023	28.712	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.036	-0.009	22.654	0.067	0.067	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.000	0.001	26.089	0.077	0.077	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.029	0.003	20.597	-0.401	-0.401	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.843	0.897	25.283	11.631	11.631	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.024	-0.020	25.341	-0.505	-0.505	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.901	-0.951	24.808	-11.318	-11.318	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.801	-0.880	22.056	-12.821	-12.821	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.033	-0.006	20.270	-0.848	-0.848	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.016	-0.005	16.076	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.925	-0.962	18.059	-14.607	-14.607	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.001	-0.003	17.234	0.772	0.772	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.013	0.013	18.967	0.411	0.411	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.917	0.982	20.537	14.720	14.720	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.006	24.289	0.621	0.621	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.003	-0.013	25.305	-0.347	-0.347	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.036	0.012	25.742	0.058	0.058	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.817	-0.907	21.557	-14.399	-14.399	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.003	0.013	18.992	-0.307	-0.307	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.899	0.937	19.991	11.397	11.397	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.846	-0.913	22.436	-11.913	-11.913	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.775	0.857	17.818	16.780	16.780	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.002	0.004	16.805	-0.312	-0.312	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.007	-0.021	19.057	0.024	0.024	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.018	0.011	21.122	0.237	0.237	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.887	0.941	13.236	19.036	19.036	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.003	-0.009	18.397	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.009	-0.006	19.648	0.286	0.286	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.014	0.028	19.786	0.311	0.311	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.062	-0.037	20.853	0.371	0.371	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.051	-0.032	21.001	-0.597	-0.597	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.740	-0.885	22.684	-12.472	-12.472	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.072	-0.045	23.771	0.536	0.536	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.054	-0.028	22.577	0.524	0.524	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.059	-0.019	27.423	0.341	0.341	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.003	-0.019	26.381	0.355	0.355	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.068	-0.040	23.806	0.446	0.446	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.016	-0.005	21.177	-0.139	-0.139	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.900	-0.935	16.350	-17.453	-17.453	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.005	-0.005	18.435	-0.659	-0.659	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.057	-0.027	20.103	0.299	0.299	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.000	0.014	22.793	0.520	0.520	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.009	-0.014	25.636	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.025	-0.006	28.057	0.384	0.384	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.017	0.014	29.772	0.355	0.355	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.051	0.018	31.692	-0.206	-0.206	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.021	-0.006	32.894	-0.185	-0.185	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.054	-0.037	29.684	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.009	-0.003	27.893	-0.463	-0.463	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.830	0.874	28.579	8.867	8.867	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.016	0.011	24.708	-0.368	-0.368	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.014	-0.009	27.265	0.336	0.336	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.006	-0.001	26.047	-0.383	-0.383	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.003	0.008	29.035	0.393	0.393	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.021	-0.014	30.039	-0.388	-0.388	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.925	0.944	32.150	8.769	8.769	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.078	-0.056	35.199	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.048	-0.034	36.549	0.114	0.114	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.009	0.022	38.394	0.100	0.100	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.016	-0.013	41.549	0.079	0.079	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.011	-0.006	44.776	0.057	0.057	0.000	0.000	0.000	0.000
82	A	82	HIS	1	0.803	0.894	41.587	7.304	7.304	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.763	-0.845	40.026	-7.359	-7.359	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.003	-0.014	35.738	-0.201	-0.201	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.753	-0.822	34.740	-8.266	-8.266	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.055	-0.042	33.702	-0.395	-0.395	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.012	0.013	29.905	0.139	0.139	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.013	-0.048	31.267	-0.227	-0.227	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.089	0.054	29.084	0.099	0.099	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.047	-0.006	29.530	0.067	0.067	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.007	0.014	24.815	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.008	0.019	28.062	0.372	0.372	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.012	0.032	27.179	-0.412	-0.412	0.000	0.000	0.000	0.000
94	A	94	ASP	0	0.036	-0.030	26.748	-0.373	-0.373	0.000	0.000	0.000	0.000
95	A	95	LYS	0	-0.001	0.044	27.608	-0.200	-0.200	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.006	-0.008	23.936	-0.135	-0.135	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.002	-0.017	25.466	0.096	0.096	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.000	0.003	25.443	-0.102	-0.102	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.843	-0.888	28.495	-8.883	-8.883	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.030	-0.031	26.512	0.026	0.026	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.048	-0.033	33.103	0.225	0.225	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.053	0.037	36.475	0.243	0.243	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.037	-0.002	36.814	-0.392	-0.392	0.000	0.000	0.000	0.000
104	A	104	CYS	-1	-0.861	-0.768	35.851	-8.242	-8.242	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.062	0.036	37.776	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.013	-0.024	38.231	0.255	0.255	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.093	-0.014	31.859	0.029	0.029	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.006	-0.006	35.827	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.029	-0.030	38.352	0.115	0.115	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.007	-0.003	34.710	0.021	0.021	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.014	0.002	34.380	-0.145	-0.145	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.030	0.014	35.399	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.026	0.013	35.797	0.029	0.029	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.016	-0.011	27.607	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.010	-0.001	32.990	-0.177	-0.177	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.014	-0.010	35.228	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.016	-0.002	31.770	-0.100	-0.100	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.042	-0.007	30.405	-0.247	-0.247	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.008	0.004	31.289	-0.191	-0.191	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.058	-0.026	30.886	0.057	0.057	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.004	0.011	34.713	0.122	0.122	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.897	-0.949	38.380	-7.381	-7.381	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.046	0.012	39.157	0.118	0.118	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.034	-0.013	41.634	0.142	0.142	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.749	0.838	43.631	7.077	7.077	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.013	0.006	39.550	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.042	-0.001	43.967	0.046	0.046	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.868	-0.944	44.105	-7.068	-7.068	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.844	-0.930	44.911	-6.604	-6.604	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.042	-0.027	47.190	0.143	0.143	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.041	-0.019	46.584	-0.087	-0.087	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.032	-0.007	43.036	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.836	-0.894	44.768	-6.514	-6.514	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.004	0.002	39.255	-0.092	-0.092	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.821	0.886	42.572	7.091	7.091	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.019	0.004	38.319	-0.182	-0.182	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.002	-0.006	38.710	0.297	0.297	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.020	-0.023	36.498	-0.201	-0.201	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.009	-0.013	35.127	0.123	0.123	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.066	-0.034	33.520	-0.080	-0.080	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.009	-0.002	37.091	0.029	0.029	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.030	0.011	40.569	0.184	0.184	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.835	0.908	42.352	6.830	6.830	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.018	0.013	42.909	-0.232	-0.232	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.027	-0.008	40.855	0.093	0.093	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.004	0.009	43.590	-0.136	-0.136	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.002	-0.003	41.727	0.061	0.061	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.028	-0.023	43.779	-0.116	-0.116	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.026	-0.016	39.918	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.026	0.014	42.922	0.061	0.061	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.051	-0.023	41.802	-0.212	-0.212	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.018	-0.017	42.522	0.259	0.259	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.012	0.015	41.910	-0.183	-0.183	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.007	-0.010	40.967	-0.171	-0.171	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.088	-0.037	36.156	-0.392	-0.392	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.001	-0.002	36.821	0.201	0.201	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.023	0.005	39.029	-0.085	-0.085	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.803	-0.918	34.998	-8.472	-8.472	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.030	-0.021	39.663	0.065	0.065	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.033	0.012	41.945	0.087	0.087	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.907	-0.946	45.127	-6.337	-6.337	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.056	-0.020	45.250	0.114	0.114	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.833	-0.936	44.403	-6.964	-6.964	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.081	-0.035	42.130	0.075	0.075	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.842	-0.919	44.686	-6.587	-6.587	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.014	-0.016	42.606	-0.118	-0.118	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.086	-0.045	39.686	-0.265	-0.265	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.054	-0.022	39.662	0.062	0.062	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.023	-0.019	38.057	0.059	0.059	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.011	0.039	41.538	-0.134	-0.134	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.047	-0.032	40.636	-0.173	-0.173	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.007	0.019	42.334	0.203	0.203	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.899	-0.928	43.660	-6.261	-6.261	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.008	-0.006	40.381	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.028	-0.011	44.601	0.016	0.016	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.027	-0.012	42.247	-0.104	-0.104	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.808	-0.896	46.193	-5.984	-5.984	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.023	-0.022	42.690	-0.158	-0.158	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.021	0.002	47.461	0.162	0.162	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.879	-0.943	48.480	-6.469	-6.469	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.014	-0.003	48.576	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.014	-0.018	49.899	0.056	0.056	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.863	-0.926	49.238	-6.220	-6.220	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.978	-0.976	45.225	-7.136	-7.136	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.032	-0.025	47.338	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.909	-0.946	47.847	-6.506	-6.506	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.828	-0.916	49.438	-5.858	-5.858	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.015	0.030	51.746	0.129	0.129	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.048	0.014	52.963	0.032	0.032	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.026	-0.013	55.984	0.019	0.019	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.019	0.018	56.686	0.018	0.018	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.043	0.006	59.786	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.008	0.007	61.140	0.065	0.065	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.061	-0.054	63.366	0.025	0.025	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.025	-0.004	66.314	0.083	0.083	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.083	-0.044	68.034	0.058	0.058	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.029	0.024	66.000	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.043	-0.025	67.308	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.770	-0.842	68.868	-4.575	-4.575	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.843	-0.896	71.327	-4.229	-4.229	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.029	-0.021	67.240	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.925	-0.963	71.551	-4.189	-4.189	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.013	-0.012	69.245	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.053	0.019	71.056	0.055	0.055	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.011	-0.007	73.034	-0.043	-0.043	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.083	-0.034	70.408	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.019	0.005	73.731	0.031	0.031	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.002	-0.001	74.345	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.016	0.003	71.121	0.031	0.031	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.854	0.909	71.911	4.209	4.209	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.015	67.005	-0.053	-0.053	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.005	-0.001	63.395	0.039	0.039	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.049	-0.020	63.033	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.017	0.013	58.674	0.025	0.025	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.064	-0.047	55.458	-0.121	-0.121	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.097	0.038	54.676	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.001	0.017	50.674	0.013	0.013	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.043	-0.040	50.493	-0.146	-0.146	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.046	0.039	52.972	0.110	0.110	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.081	-0.039	56.190	-0.063	-0.063	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.025	0.022	58.470	0.070	0.070	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.008	-0.010	58.009	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.045	0.018	63.481	0.065	0.065	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.033	0.015	66.433	-0.090	-0.090	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.018	-0.019	66.823	0.027	0.027	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.929	-0.958	68.485	-4.222	-4.222	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.846	-0.918	72.123	-4.310	-4.310	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.028	-0.002	66.667	0.025	0.025	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.006	0.004	71.192	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.093	-0.065	66.985	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.934	0.953	68.379	4.464	4.464	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.010	-0.013	65.420	0.019	0.019	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.016	-0.017	63.974	-0.042	-0.042	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.783	-0.857	63.143	-4.797	-4.797	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.010	-0.004	59.217	-0.130	-0.130	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.940	0.953	51.614	5.847	5.847	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.968	-0.972	58.711	-5.061	-5.061	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.838	-0.915	60.784	-4.807	-4.807	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.032	0.028	61.270	0.051	0.051	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.019	-0.026	56.437	0.035	0.035	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.024	0.014	59.646	-0.084	-0.084	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.794	-0.878	62.039	-4.628	-4.628	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.004	-0.024	63.367	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.008	0.006	64.743	0.022	0.022	0.000	0.000	0.000	0.000
245	A	245	GLN	0	0.004	0.009	65.676	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.030	-0.003	60.048	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.004	0.001	63.307	-0.038	-0.038	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.841	0.918	65.186	4.512	4.512	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.031	0.001	62.546	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.755	-0.837	60.240	-5.354	-5.354	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.856	0.921	63.033	4.548	4.548	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.038	0.021	65.544	0.024	0.024	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.743	0.846	57.450	5.473	5.473	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.017	-0.004	62.708	-0.033	-0.033	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.008	0.011	64.099	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.040	0.009	64.338	0.023	0.023	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.001	-0.014	60.922	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.042	-0.015	62.375	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.861	0.929	65.396	4.639	4.639	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.026	-0.020	59.660	0.019	0.019	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.003	0.015	62.218	-0.058	-0.058	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.024	-0.007	56.864	-0.054	-0.054	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.084	-0.035	58.867	-0.105	-0.105	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.868	0.924	59.929	5.394	5.394	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.048	-0.036	64.042	0.065	0.065	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.050	0.004	64.247	-0.075	-0.075	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.858	-0.914	64.011	-4.858	-4.858	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.812	-0.903	59.479	-5.387	-5.387	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.040	0.013	59.099	-0.115	-0.115	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.032	-0.002	58.647	-0.085	-0.085	0.000	0.000	0.000	0.000
271	A	271	THR	0	-0.027	-0.020	55.556	-0.074	-0.074	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.768	0.891	54.532	5.652	5.652	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.038	-0.035	53.820	0.039	0.039	0.000	0.000	0.000	0.000
274	A	274	HIS	0	-0.023	-0.010	48.284	0.083	0.083	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.010	0.002	52.220	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.074	0.038	54.919	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.818	0.897	51.200	6.042	6.042	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.017	0.012	57.033	0.070	0.070	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.028	-0.017	58.969	-0.070	-0.070	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.003	-0.004	60.927	0.073	0.073	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.016	0.007	62.438	-0.075	-0.075	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.002	-0.005	64.759	0.093	0.093	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.066	0.033	66.085	-0.064	-0.064	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.016	0.017	65.304	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.890	0.928	66.187	4.573	4.573	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.828	-0.896	65.689	-4.682	-4.682	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.101	-0.066	58.529	0.059	0.059	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.911	0.952	61.657	4.827	4.827	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.022	0.010	56.457	0.024	0.024	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.048	0.016	56.713	0.046	0.046	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.014	-0.005	54.577	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.028	0.019	56.587	0.005	0.005	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.857	0.928	53.360	5.768	5.768	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.031	-0.014	58.793	0.021	0.021	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.006	0.004	58.804	-0.090	-0.090	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.038	0.016	61.537	0.077	0.077	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.010	-0.026	63.970	-0.057	-0.057	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.001	0.000	65.974	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.889	-0.937	60.335	-5.053	-5.053	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.127	-0.079	59.697	-0.123	-0.123	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.789	-0.892	61.398	-4.991	-4.991	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.015	-0.012	60.816	0.069	0.069	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.070	-0.020	61.961	-0.091	-0.091	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.023	0.006	58.821	0.037	0.037	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.765	0.894	59.163	5.083	5.083	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.042	0.015	56.228	0.040	0.040	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.013	-0.001	56.717	-0.062	-0.062	0.000	0.000	0.000	0.000
308	A	308	SER	0	0.018	-0.006	51.437	-0.053	-0.053	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.044	-0.008	50.464	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.080	0.051	53.944	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.842	0.919	54.692	5.581	5.581	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.017	0.012	55.877	-0.070	-0.070	0.000	0.000	0.000	0.000
313	A	313	HIS	0	0.072	0.028	48.821	0.030	0.030	0.000	0.000	0.000	0.000
314	A	314	HIS	0	-0.058	-0.054	47.914	0.184	0.184	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.008	0.013	50.570	0.053	0.053	0.000	0.000	0.000	0.000
316	A	316	MET	0	0.008	0.005	51.255	0.128	0.128	0.000	0.000	0.000	0.000
317	A	317	MET	0	-0.014	0.010	49.449	-0.136	-0.136	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.033	0.007	47.189	0.065	0.065	0.000	0.000	0.000	0.000
319	A	319	THR	0	0.046	0.019	47.343	0.040	0.040	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.053	0.021	49.831	0.088	0.088	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.007	-0.004	50.844	0.114	0.114	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.044	0.026	49.574	0.060	0.060	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.010	0.035	52.804	0.093	0.093	0.000	0.000	0.000	0.000
324	A	324	ILE	0	-0.014	-0.019	55.655	0.110	0.110	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.012	0.003	55.606	0.092	0.092	0.000	0.000	0.000	0.000
326	A	326	THR	0	0.003	-0.017	55.435	0.051	0.051	0.000	0.000	0.000	0.000
327	A	327	ALA	0	-0.004	-0.008	57.858	0.089	0.089	0.000	0.000	0.000	0.000
328	A	328	ALA	0	-0.020	0.003	59.879	0.109	0.109	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.027	0.022	59.216	0.093	0.093	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.031	-0.001	60.531	0.055	0.055	0.000	0.000	0.000	0.000
331	A	331	PRO	0	-0.026	-0.012	63.619	0.041	0.041	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.011	-0.009	67.221	0.031	0.031	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.024	-0.015	63.862	0.037	0.037	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.001	-0.015	66.564	0.035	0.035	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.019	0.000	60.768	0.018	0.018	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.021	-0.008	64.248	0.081	0.081	0.000	0.000	0.000	0.000
337	A	337	LEU	0	-0.018	-0.013	65.588	0.044	0.044	0.000	0.000	0.000	0.000
338	A	338	ALA	0	-0.049	-0.020	65.573	0.044	0.044	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.047	-0.018	63.657	0.008	0.008	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.021	0.008	65.570	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	341	GLY	0	-0.016	0.001	68.242	0.066	0.066	0.000	0.000	0.000	0.000
342	A	342	GLY	0	-0.013	-0.003	68.463	-0.018	-0.018	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.904	-0.952	63.471	-4.999	-4.999	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.841	0.914	62.623	4.781	4.781	0.000	0.000	0.000	0.000
345	A	345	SER	0	0.040	0.029	59.377	-0.082	-0.082	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.032	-0.031	56.708	-0.140	-0.140	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.008	0.014	57.536	0.106	0.106	0.000	0.000	0.000	0.000
348	A	348	ARG	1	0.897	0.944	53.248	5.493	5.493	0.000	0.000	0.000	0.000
349	A	349	PHE	0	0.037	0.021	54.074	0.086	0.086	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.042	0.014	57.339	-0.095	-0.095	0.000	0.000	0.000	0.000
351	A	351	HIS	0	0.015	0.004	52.501	0.104	0.104	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.035	0.011	55.909	0.028	0.028	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.007	-0.023	52.699	0.004	0.004	0.000	0.000	0.000	0.000
354	A	354	GLY	0	-0.027	-0.024	54.054	-0.060	-0.060	0.000	0.000	0.000	0.000
355	A	355	THR	0	0.035	0.045	54.578	0.036	0.036	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.026	-0.007	49.781	-0.118	-0.118	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.958	0.991	52.436	5.909	5.909	0.000	0.000	0.000	0.000
358	A	358	VAL	0	-0.032	-0.015	51.938	-0.141	-0.141	0.000	0.000	0.000	0.000
359	A	359	GLY	0	0.047	0.014	53.593	0.121	0.121	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.051	-0.011	54.083	-0.124	-0.124	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.850	-0.909	55.808	-5.524	-5.524	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.027	0.009	56.876	-0.090	-0.090	0.000	0.000	0.000	0.000
363	A	363	SER	0	-0.031	-0.004	59.542	0.074	0.074	0.000	0.000	0.000	0.000
364	A	364	GLN	0	0.037	0.014	62.238	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.003	-0.006	64.780	0.050	0.050	0.000	0.000	0.000	0.000
366	A	366	ASN	0	-0.043	-0.029	66.501	0.040	0.040	0.000	0.000	0.000	0.000
367	A	367	GLY	0	0.008	0.012	68.825	0.021	0.021	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.942	-0.956	61.896	-5.171	-5.171	0.000	0.000	0.000	0.000
369	A	369	TRP	0	0.009	-0.017	61.842	-0.021	-0.021	0.000	0.000	0.000	0.000
370	A	370	THR	0	0.009	0.010	56.860	-0.079	-0.079	0.000	0.000	0.000	0.000
371	A	371	VAL	0	-0.005	-0.007	54.172	0.065	0.065	0.000	0.000	0.000	0.000
372	A	372	THR	0	0.004	-0.007	54.593	-0.087	-0.087	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.810	0.895	52.057	5.732	5.732	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.013	0.014	49.914	0.115	0.115	0.000	0.000	0.000	0.000
375	A	375	ILE	0	-0.026	-0.008	49.907	-0.139	-0.139	0.000	0.000	0.000	0.000
376	A	376	MET	0	-0.046	-0.022	46.442	0.021	0.021	0.000	0.000	0.000	0.000
377	A	377	SER	0	-0.026	-0.034	47.331	-0.087	-0.087	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.857	0.917	41.878	7.061	7.061	0.000	0.000	0.000	0.000
379	A	379	SER	0	0.119	0.074	41.718	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.024	-0.024	36.524	-0.115	-0.115	0.000	0.000	0.000	0.000
381	A	381	ARG	1	0.927	0.981	33.331	8.642	8.642	0.000	0.000	0.000	0.000
382	A	382	ILE	0	0.054	0.029	29.324	-0.225	-0.225	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.147	-0.065	29.186	0.248	0.248	0.000	0.000	0.000	0.000
384	A	384	MET	0	-0.014	-0.018	21.484	-0.085	-0.085	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.875	-0.932	25.346	-10.169	-10.169	0.000	0.000	0.000	0.000
386	A	386	GLY	0	0.027	0.022	21.984	-0.196	-0.196	0.000	0.000	0.000	0.000
387	A	387	TRP	0	-0.004	-0.026	17.392	-0.223	-0.223	0.000	0.000	0.000	0.000
388	A	388	VAL	0	0.039	0.044	17.986	0.021	0.021	0.000	0.000	0.000	0.000
389	A	389	ARG	1	0.903	0.925	10.578	18.757	18.757	0.000	0.000	0.000	0.000
390	A	390	VAL	0	0.074	0.053	13.066	0.751	0.751	0.000	0.000	0.000	0.000
391	A	391	PRO	0	-0.013	-0.011	9.387	-1.319	-1.319	0.000	0.000	0.000	0.000
392	A	392	GLY	0	-0.004	-0.008	8.611	1.455	1.455	0.000	0.000	0.000	0.000
393	A	393	ASP	-1	-0.943	-0.971	8.551	-28.577	-28.577	0.000	0.000	0.000	0.000
394	A	394	ALA	0	-0.036	-0.019	10.338	1.405	1.405	0.000	0.000	0.000	0.000
395	A	395	PHE	-1	-0.806	-0.880	13.119	-17.900	-17.900	0.000	0.000	0.000	0.000

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