FMO DATABASE

FMODB ID: RLG78

Calculation Name: 4E6Y-A-Xray547

Preferred Name:

Target Type:

Ligand Name: formic acid

Ligand 3-letter code: FMT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4E6Y

Chain ID: A

ChEMBL ID:

UniProt ID: A0A3Q0

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	426
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7419452.769844
FMO2-HF: Nuclear repulsion	7248588.746631
FMO2-HF: Total energy	-170864.023213
FMO2-MP2: Total energy	-171352.819242

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
-29.573	-27.933	-0.013	-0.597	-1.03	0.002

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.042

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	5	LYS	1	0.905	0.942	3.874	-8.023	-6.487	-0.011	-0.584	-0.941	0.002
19	A	21	MET	0	-0.039	-0.010	4.501	-3.777	-3.690	-0.001	-0.011	-0.075	0.000
20	A	22	GLU	-1	-0.822	-0.904	4.993	-16.834	-16.817	-0.001	-0.002	-0.014	0.000
4	A	6	ALA	0	0.033	0.027	6.695	-0.938	-0.938	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.036	-0.035	10.162	0.990	0.990	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.012	0.008	13.046	-0.341	-0.341	0.000	0.000	0.000	0.000
7	A	9	HIS	0	0.053	0.016	16.022	0.350	0.350	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.025	-0.012	19.514	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.819	-0.915	22.899	0.321	0.321	0.000	0.000	0.000	0.000
10	A	12	GLY	0	-0.026	-0.007	25.975	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.838	0.923	20.416	-0.821	-0.821	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.000	-0.001	19.118	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.009	-0.010	15.720	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.038	-0.006	14.424	0.307	0.307	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.854	-0.924	8.493	5.987	5.987	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.044	-0.022	10.284	0.390	0.390	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.014	-0.014	5.513	-0.703	-0.703	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.010	0.008	5.100	-0.242	-0.242	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.055	0.036	7.426	0.342	0.342	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.010	-0.020	10.726	-0.596	-0.596	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.036	-0.012	12.952	0.118	0.118	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.012	0.017	13.910	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.033	-0.022	12.773	-0.534	-0.534	0.000	0.000	0.000	0.000
26	A	28	PRO	0	0.001	0.022	8.659	0.035	0.035	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.034	0.007	9.510	0.822	0.822	0.000	0.000	0.000	0.000
28	A	30	ILE	0	0.008	-0.002	9.203	-0.675	-0.675	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.800	-0.874	9.350	2.060	2.060	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.028	0.003	11.035	0.586	0.586	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.857	0.899	10.519	-1.104	-1.104	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.941	0.964	11.219	-3.769	-3.769	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.024	0.020	15.599	0.091	0.091	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.039	0.017	17.670	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.034	-0.017	18.280	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.036	-0.023	16.427	0.072	0.072	0.000	0.000	0.000	0.000
37	A	39	GLY	0	-0.018	0.001	20.355	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	40	TYR	0	0.021	0.019	21.127	-0.116	-0.116	0.000	0.000	0.000	0.000
39	A	41	PHE	0	-0.009	-0.024	21.607	0.083	0.083	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.035	0.019	18.882	0.008	0.008	0.000	0.000	0.000	0.000
41	A	43	PHE	0	-0.003	-0.012	21.963	0.055	0.055	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.757	-0.856	22.222	-0.762	-0.762	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.017	-0.013	24.942	0.017	0.017	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.014	0.009	27.818	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	47	PHE	0	-0.080	-0.043	23.143	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.007	0.011	22.607	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.016	-0.012	19.199	-0.128	-0.128	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.117	-0.076	18.034	-0.092	-0.092	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.023	0.012	15.542	0.061	0.061	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.020	-0.017	17.311	0.069	0.069	0.000	0.000	0.000	0.000
51	A	53	CYS	0	-0.079	-0.037	17.828	0.206	0.206	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.905	-0.938	12.269	-1.429	-1.429	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.077	-0.078	16.378	0.183	0.183	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.020	-0.014	16.793	-0.215	-0.215	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.057	0.001	19.665	0.025	0.025	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.040	-0.056	22.179	0.028	0.028	0.000	0.000	0.000	0.000
57	A	59	TYR	0	0.032	0.024	16.811	-0.166	-0.166	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.025	0.013	20.958	0.121	0.121	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.838	-0.910	20.429	-2.041	-2.041	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.024	0.012	22.245	0.080	0.080	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.016	-0.006	24.163	0.085	0.085	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.849	0.909	19.523	2.179	2.179	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.025	0.033	25.449	0.038	0.038	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.037	-0.024	22.198	0.039	0.039	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.020	0.002	24.931	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.039	-0.007	21.163	0.041	0.041	0.000	0.000	0.000	0.000
67	A	69	HIS	1	0.848	0.899	24.659	0.882	0.882	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.883	0.941	22.799	0.825	0.825	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.007	0.016	22.282	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.058	0.025	22.985	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	73	PRO	0	-0.009	-0.004	26.530	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.011	-0.008	28.051	0.070	0.070	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.840	-0.930	30.631	-0.821	-0.821	0.000	0.000	0.000	0.000
74	A	76	GLN	0	-0.012	-0.002	29.699	0.050	0.050	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.002	0.006	29.389	0.048	0.048	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.008	-0.002	33.439	0.043	0.043	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.017	-0.019	36.196	0.058	0.058	0.000	0.000	0.000	0.000
78	A	80	ASN	0	-0.114	-0.061	35.661	0.046	0.046	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.003	0.022	35.775	0.016	0.016	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.857	-0.911	37.839	-0.395	-0.395	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.031	-0.046	35.878	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.020	-0.018	36.586	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.890	-0.939	34.816	-0.505	-0.505	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.017	-0.002	31.648	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	87	CYS	0	-0.072	-0.041	32.032	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	88	TYR	0	0.009	0.014	32.042	0.028	0.028	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.020	0.021	28.183	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.029	-0.025	27.633	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.050	-0.019	27.995	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.074	-0.067	28.271	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.039	-0.008	25.523	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.899	-0.953	25.334	-0.891	-0.891	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.000	-0.010	28.222	0.040	0.040	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.063	-0.009	31.420	0.022	0.022	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.013	-0.020	34.584	0.006	0.006	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.998	0.973	36.855	0.389	0.389	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.895	-0.941	40.468	-0.247	-0.247	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.020	0.032	33.589	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	TYR	0	0.045	0.015	38.543	0.013	0.013	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.813	-0.885	39.666	-0.274	-0.274	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.956	0.995	38.962	0.211	0.211	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.019	0.017	35.969	0.019	0.019	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.907	0.930	40.337	0.308	0.308	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.022	-0.011	43.255	0.017	0.017	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.091	-0.060	41.472	0.026	0.026	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.051	0.018	40.466	0.014	0.014	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.013	0.003	43.244	0.010	0.010	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.889	0.954	44.761	0.164	0.164	0.000	0.000	0.000	0.000
109	A	111	HIS	0	-0.021	-0.006	42.915	0.019	0.019	0.000	0.000	0.000	0.000
110	A	112	THR	0	0.011	0.000	46.036	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	MET	0	0.024	0.032	47.359	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.003	-0.004	48.475	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	HIS	0	0.047	0.031	50.614	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.758	-0.877	52.523	-0.101	-0.101	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.009	0.008	53.438	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.051	-0.035	48.163	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.026	0.004	52.107	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.012	-0.026	54.522	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.031	-0.009	49.845	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	PHE	0	0.019	-0.004	50.021	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	HIS	0	-0.010	-0.005	54.373	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.021	0.009	55.611	0.006	0.006	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.029	-0.010	49.566	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.819	0.879	55.483	0.107	0.107	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.903	0.943	55.929	0.110	0.110	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.762	-0.839	56.455	-0.127	-0.127	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.029	-0.003	52.451	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	130	HIS	0	0.059	0.028	46.405	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.071	0.025	48.172	0.004	0.004	0.000	0.000	0.000	0.000
130	A	132	MET	0	0.006	0.017	40.618	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.007	0.011	44.892	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.013	-0.002	47.090	0.010	0.010	0.000	0.000	0.000	0.000
133	A	135	MET	0	0.007	0.002	43.588	0.010	0.010	0.000	0.000	0.000	0.000
134	A	136	CYS	0	-0.063	-0.030	42.739	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.006	0.008	43.922	0.011	0.011	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.005	0.004	46.555	0.012	0.012	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.012	-0.011	40.248	0.006	0.006	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.017	0.006	43.123	0.009	0.009	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.014	-0.005	44.461	0.016	0.016	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.029	-0.016	42.991	0.009	0.009	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.014	-0.013	41.620	0.010	0.010	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.009	-0.011	42.939	0.015	0.015	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.052	-0.021	46.129	0.011	0.011	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.003	-0.013	42.924	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	HIS	0	0.021	0.050	40.004	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.853	-0.934	42.305	0.048	0.048	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.164	-0.093	43.837	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.057	-0.026	37.583	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.797	-0.895	35.500	0.125	0.125	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.024	-0.025	31.698	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	153	ASN	0	-0.077	-0.057	31.022	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	ASN	0	0.010	0.009	31.468	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.836	-0.923	30.547	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.032	0.026	32.462	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	157	HIS	0	-0.004	-0.012	35.705	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.866	0.962	27.598	0.070	0.070	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.829	-0.882	34.044	-0.232	-0.232	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.049	-0.030	35.139	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.026	-0.025	36.502	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.025	0.016	34.120	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	163	TYR	0	-0.023	-0.014	36.199	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.912	0.977	39.255	0.093	0.093	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.011	-0.004	36.284	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.017	0.013	36.899	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.003	-0.021	39.374	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.830	0.911	43.031	0.155	0.155	0.000	0.000	0.000	0.000
167	A	169	MET	0	-0.007	0.018	39.754	0.013	0.013	0.000	0.000	0.000	0.000
168	A	170	PRO	0	0.044	0.014	42.784	0.004	0.004	0.000	0.000	0.000	0.000
169	A	171	THR	0	0.016	-0.008	45.551	0.002	0.002	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.005	-0.007	45.033	0.009	0.009	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.033	0.022	45.501	0.006	0.006	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.021	0.012	47.616	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	MET	0	-0.032	0.000	50.752	0.007	0.007	0.000	0.000	0.000	0.000
174	A	176	CYS	0	-0.023	-0.011	48.983	0.009	0.009	0.000	0.000	0.000	0.000
175	A	177	TYR	0	0.022	0.024	51.501	0.006	0.006	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.766	0.890	53.083	0.178	0.178	0.000	0.000	0.000	0.000
177	A	179	TYR	0	-0.023	-0.028	54.737	0.007	0.007	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.027	-0.025	53.958	0.006	0.006	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.040	-0.032	56.340	0.006	0.006	0.000	0.000	0.000	0.000
180	A	182	GLY	0	-0.024	-0.011	58.712	0.003	0.003	0.000	0.000	0.000	0.000
181	A	183	GLN	0	-0.017	0.006	57.995	0.006	0.006	0.000	0.000	0.000	0.000
182	A	184	PRO	0	-0.009	-0.005	59.816	0.002	0.002	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.007	-0.018	55.287	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.016	0.011	55.847	0.005	0.005	0.000	0.000	0.000	0.000
185	A	187	TYR	0	-0.066	-0.052	54.745	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	188	PRO	0	-0.014	-0.030	50.847	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.826	0.885	52.720	0.191	0.191	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.038	-0.031	51.421	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.836	-0.881	51.778	-0.190	-0.190	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.006	0.016	51.251	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.030	-0.052	46.028	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	194	TYR	0	-0.029	-0.051	41.128	0.003	0.003	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.008	0.005	44.363	0.007	0.007	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.776	-0.855	46.041	-0.257	-0.257	0.000	0.000	0.000	0.000
195	A	197	ASN	0	0.069	0.027	48.485	0.020	0.020	0.000	0.000	0.000	0.000
196	A	198	PHE	0	-0.003	-0.006	46.558	0.009	0.009	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.016	0.009	48.730	0.010	0.010	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.054	0.035	51.123	0.013	0.013	0.000	0.000	0.000	0.000
199	A	201	MET	0	-0.072	-0.021	48.714	0.013	0.013	0.000	0.000	0.000	0.000
200	A	202	MET	0	-0.001	0.008	50.200	0.011	0.011	0.000	0.000	0.000	0.000
201	A	203	PHE	0	-0.031	-0.028	51.986	0.009	0.009	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.030	0.042	56.208	0.006	0.006	0.000	0.000	0.000	0.000
203	A	205	THR	0	0.019	0.000	58.625	0.006	0.006	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.014	-0.027	61.858	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	CYS	0	-0.066	-0.022	64.633	0.006	0.006	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.946	-0.966	64.090	-0.154	-0.154	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.974	-0.979	61.606	-0.166	-0.166	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.015	-0.009	55.121	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.903	-0.953	58.435	-0.194	-0.194	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.060	-0.026	51.798	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	213	ASN	0	0.027	-0.009	53.602	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	214	PRO	0	0.055	0.016	51.389	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.012	0.003	49.636	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.034	0.009	48.576	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.009	0.004	48.072	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.873	0.922	45.014	0.335	0.335	0.000	0.000	0.000	0.000
217	A	219	ALA	0	0.037	0.004	43.959	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	220	MET	0	-0.035	-0.003	43.513	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.816	-0.903	40.775	-0.436	-0.436	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.953	0.983	39.480	0.446	0.446	0.000	0.000	0.000	0.000
221	A	223	ILE	0	0.005	0.001	38.694	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	224	PHE	0	0.013	0.010	38.504	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.031	-0.001	34.711	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.037	-0.020	34.104	-0.048	-0.048	0.000	0.000	0.000	0.000
225	A	227	HIS	1	0.807	0.892	34.057	0.469	0.469	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.049	0.052	32.595	0.003	0.003	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.776	-0.884	26.736	-0.744	-0.744	0.000	0.000	0.000	0.000
228	A	230	HIS	0	-0.048	-0.030	27.646	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.874	-0.925	21.422	-1.323	-1.323	0.000	0.000	0.000	0.000
230	A	232	GLN	0	0.019	0.014	21.443	0.202	0.202	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.007	0.005	24.381	0.044	0.044	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.057	0.036	27.706	0.037	0.037	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.043	0.023	30.347	0.032	0.032	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.007	-0.024	26.587	0.046	0.046	0.000	0.000	0.000	0.000
235	A	237	SER	0	0.000	-0.013	26.354	0.006	0.006	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.057	-0.039	27.538	0.063	0.063	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.040	-0.008	30.161	0.047	0.047	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.893	0.917	21.879	0.648	0.648	0.000	0.000	0.000	0.000
239	A	241	LEU	0	-0.008	-0.001	27.314	0.061	0.061	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.018	0.022	28.648	0.056	0.056	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.049	0.011	30.045	0.042	0.042	0.000	0.000	0.000	0.000
242	A	244	SER	0	-0.016	-0.016	26.319	0.056	0.056	0.000	0.000	0.000	0.000
243	A	245	SER	0	-0.102	-0.067	27.966	0.063	0.063	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.019	0.013	30.706	0.031	0.031	0.000	0.000	0.000	0.000
245	A	247	ALA	0	-0.036	-0.010	32.193	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	248	ASN	0	0.038	-0.004	34.433	-0.036	-0.036	0.000	0.000	0.000	0.000
247	A	249	PRO	0	0.076	0.049	34.307	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	250	PHE	0	0.017	0.008	35.658	-0.030	-0.030	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.031	0.011	38.319	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	252	CYS	0	-0.061	-0.011	33.083	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	253	ILE	0	0.007	0.001	34.116	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.004	0.004	36.396	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	255	ALA	0	0.013	0.007	35.466	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.008	0.002	34.439	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	257	ILE	0	0.006	-0.009	35.235	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	258	ALA	0	0.018	-0.001	38.727	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	259	SER	0	-0.069	-0.026	33.641	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.032	-0.023	35.407	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	261	TRP	0	-0.012	-0.008	37.290	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.053	0.033	38.668	0.011	0.011	0.000	0.000	0.000	0.000
261	A	263	PRO	0	0.032	0.004	39.061	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	264	ALA	0	-0.028	-0.018	36.660	-0.017	-0.017	0.000	0.000	0.000	0.000
263	A	265	HIS	0	-0.055	-0.002	32.610	-0.041	-0.041	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.059	0.019	36.123	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.046	0.026	38.983	0.011	0.011	0.000	0.000	0.000	0.000
266	A	268	ALA	0	-0.036	-0.010	38.477	0.009	0.009	0.000	0.000	0.000	0.000
267	A	269	ASN	0	0.059	0.032	40.629	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.915	-0.952	43.201	-0.260	-0.260	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.028	-0.022	42.920	0.009	0.009	0.000	0.000	0.000	0.000
270	A	272	CYS	0	-0.051	-0.009	43.378	0.003	0.003	0.000	0.000	0.000	0.000
271	A	273	LEU	0	0.022	0.006	45.344	0.008	0.008	0.000	0.000	0.000	0.000
272	A	274	LYS	1	1.011	1.007	48.394	0.265	0.265	0.000	0.000	0.000	0.000
273	A	275	MET	0	-0.027	0.019	47.090	0.000	0.000	0.000	0.000	0.000	0.000
274	A	276	LEU	0	-0.008	-0.009	48.691	0.002	0.002	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.961	-0.994	51.253	-0.241	-0.241	0.000	0.000	0.000	0.000
276	A	278	GLU	-1	-1.001	-0.993	52.130	-0.237	-0.237	0.000	0.000	0.000	0.000
277	A	279	ILE	0	-0.027	-0.004	50.392	0.004	0.004	0.000	0.000	0.000	0.000
278	A	280	GLY	0	0.007	0.013	54.672	0.009	0.009	0.000	0.000	0.000	0.000
279	A	281	SER	0	-0.057	-0.043	57.257	0.005	0.005	0.000	0.000	0.000	0.000
280	A	282	VAL	0	0.049	-0.002	56.608	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.945	-0.964	57.882	-0.232	-0.232	0.000	0.000	0.000	0.000
282	A	284	ASN	0	-0.012	-0.006	57.397	0.001	0.001	0.000	0.000	0.000	0.000
283	A	285	ILE	0	-0.010	0.007	52.594	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	286	PRO	0	-0.008	-0.010	53.439	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.837	-0.923	53.900	-0.259	-0.259	0.000	0.000	0.000	0.000
286	A	288	TYR	0	-0.012	-0.008	51.810	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	289	VAL	0	-0.052	-0.025	49.087	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	290	ASP	-1	-0.838	-0.927	49.175	-0.336	-0.336	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.798	0.854	50.476	0.261	0.261	0.000	0.000	0.000	0.000
290	A	292	ALA	0	-0.035	-0.004	45.997	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	293	LYS	1	0.738	0.877	45.639	0.341	0.341	0.000	0.000	0.000	0.000
292	A	294	ASP	-1	-0.886	-0.934	46.760	-0.304	-0.304	0.000	0.000	0.000	0.000
293	A	295	LYS	1	0.879	0.935	40.117	0.409	0.409	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.950	-0.975	45.358	-0.312	-0.312	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.766	-0.832	48.132	-0.258	-0.258	0.000	0.000	0.000	0.000
296	A	298	PRO	0	-0.065	-0.043	47.105	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	299	PHE	0	-0.063	-0.013	47.000	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.979	0.983	39.498	0.409	0.409	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.050	0.018	43.695	0.004	0.004	0.000	0.000	0.000	0.000
300	A	302	MET	0	-0.092	-0.055	42.189	-0.033	-0.033	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.046	0.023	40.385	0.011	0.011	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.009	0.006	40.467	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	305	GLY	0	0.027	0.030	36.736	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	306	HIS	0	0.017	0.003	31.067	-0.035	-0.035	0.000	0.000	0.000	0.000
305	A	307	ARG	1	0.938	0.966	30.606	0.568	0.568	0.000	0.000	0.000	0.000
306	A	308	VAL	0	-0.011	-0.005	25.810	-0.040	-0.040	0.000	0.000	0.000	0.000
307	A	309	TYR	0	0.017	-0.001	27.103	-0.095	-0.095	0.000	0.000	0.000	0.000
308	A	310	LYS	1	0.907	0.964	28.016	0.994	0.994	0.000	0.000	0.000	0.000
309	A	311	ASN	0	-0.010	-0.023	28.466	0.102	0.102	0.000	0.000	0.000	0.000
310	A	312	TYR	0	0.033	0.014	30.970	0.031	0.031	0.000	0.000	0.000	0.000
311	A	313	ASP	-1	-0.775	-0.859	30.841	-0.828	-0.828	0.000	0.000	0.000	0.000
312	A	314	PRO	0	0.022	0.014	29.589	0.054	0.054	0.000	0.000	0.000	0.000
313	A	315	ARG	1	0.829	0.888	31.708	0.759	0.759	0.000	0.000	0.000	0.000
314	A	316	ALA	0	-0.006	-0.001	34.721	0.043	0.043	0.000	0.000	0.000	0.000
315	A	317	THR	0	0.007	0.018	36.158	0.033	0.033	0.000	0.000	0.000	0.000
316	A	318	VAL	0	0.055	0.032	36.493	0.029	0.029	0.000	0.000	0.000	0.000
317	A	319	MET	0	-0.053	-0.006	38.807	0.033	0.033	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.945	0.974	40.682	0.494	0.494	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.971	-0.978	42.269	-0.463	-0.463	0.000	0.000	0.000	0.000
320	A	322	THR	0	0.011	-0.007	42.236	0.025	0.025	0.000	0.000	0.000	0.000
321	A	323	CYS	0	-0.021	-0.010	44.770	0.025	0.025	0.000	0.000	0.000	0.000
322	A	324	HIS	0	-0.064	-0.038	46.277	0.031	0.031	0.000	0.000	0.000	0.000
323	A	325	GLU	-1	-0.869	-0.906	46.474	-0.365	-0.365	0.000	0.000	0.000	0.000
324	A	326	VAL	0	0.000	0.000	48.182	0.017	0.017	0.000	0.000	0.000	0.000
325	A	327	LEU	0	0.004	-0.015	50.159	0.015	0.015	0.000	0.000	0.000	0.000
326	A	328	LYS	1	0.830	0.917	51.527	0.350	0.350	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.869	-0.914	53.576	-0.260	-0.260	0.000	0.000	0.000	0.000
328	A	330	LEU	0	-0.038	-0.029	53.508	0.012	0.012	0.000	0.000	0.000	0.000
329	A	331	ASN	0	-0.059	-0.020	56.609	0.005	0.005	0.000	0.000	0.000	0.000
330	A	332	ILE	0	-0.005	0.011	54.810	0.009	0.009	0.000	0.000	0.000	0.000
331	A	333	GLN	0	0.012	0.006	57.780	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	334	ASP	-1	-0.802	-0.911	56.775	-0.240	-0.240	0.000	0.000	0.000	0.000
333	A	335	PRO	0	0.062	0.030	57.372	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	336	LEU	0	0.004	0.001	53.743	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.055	-0.025	52.844	-0.016	-0.016	0.000	0.000	0.000	0.000
336	A	338	ASP	-1	-0.879	-0.930	53.253	-0.274	-0.274	0.000	0.000	0.000	0.000
337	A	339	VAL	0	-0.030	-0.010	51.976	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	340	ALA	0	-0.011	-0.002	49.182	-0.015	-0.015	0.000	0.000	0.000	0.000
339	A	341	MET	0	-0.011	-0.023	48.575	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	342	GLU	-1	-0.758	-0.834	50.973	-0.331	-0.331	0.000	0.000	0.000	0.000
341	A	343	LEU	0	-0.003	-0.008	47.769	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	344	GLU	-1	-0.803	-0.870	45.586	-0.447	-0.447	0.000	0.000	0.000	0.000
343	A	345	ARG	1	0.806	0.865	46.869	0.318	0.318	0.000	0.000	0.000	0.000
344	A	346	ILE	0	0.011	0.025	47.866	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	347	ALA	0	-0.007	-0.008	43.405	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	348	LEU	0	-0.097	-0.048	42.298	-0.032	-0.032	0.000	0.000	0.000	0.000
347	A	349	SER	0	-0.085	-0.058	44.843	0.004	0.004	0.000	0.000	0.000	0.000
348	A	350	ASP	-1	-0.842	-0.914	46.921	-0.414	-0.414	0.000	0.000	0.000	0.000
349	A	351	GLU	-1	-0.889	-0.949	44.507	-0.463	-0.463	0.000	0.000	0.000	0.000
350	A	352	TYR	0	-0.005	0.008	43.178	-0.036	-0.036	0.000	0.000	0.000	0.000
351	A	353	PHE	0	-0.011	-0.010	42.320	-0.022	-0.022	0.000	0.000	0.000	0.000
352	A	354	VAL	0	0.025	0.016	40.502	-0.038	-0.038	0.000	0.000	0.000	0.000
353	A	355	SER	0	-0.103	-0.068	38.936	-0.046	-0.046	0.000	0.000	0.000	0.000
354	A	356	LYS	1	0.891	0.946	37.614	0.480	0.480	0.000	0.000	0.000	0.000
355	A	357	LYS	1	0.918	0.965	33.883	0.737	0.737	0.000	0.000	0.000	0.000
356	A	358	LEU	0	-0.026	0.009	37.094	-0.014	-0.014	0.000	0.000	0.000	0.000
357	A	359	TYR	0	-0.006	-0.021	33.177	0.033	0.033	0.000	0.000	0.000	0.000
358	A	360	PRO	0	0.073	0.042	39.496	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	361	ASN	0	-0.007	-0.019	36.760	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	362	VAL	0	0.004	-0.018	35.169	0.025	0.025	0.000	0.000	0.000	0.000
361	A	363	ASP	-1	-0.903	-0.955	37.265	-0.506	-0.506	0.000	0.000	0.000	0.000
362	A	364	PHE	0	0.026	-0.001	40.042	0.029	0.029	0.000	0.000	0.000	0.000
363	A	365	TYR	0	-0.041	-0.049	40.851	0.014	0.014	0.000	0.000	0.000	0.000
364	A	366	SER	0	-0.027	-0.037	40.929	0.008	0.008	0.000	0.000	0.000	0.000
365	A	367	GLY	0	0.000	0.004	42.997	0.020	0.020	0.000	0.000	0.000	0.000
366	A	368	ILE	0	0.001	0.003	45.384	0.021	0.021	0.000	0.000	0.000	0.000
367	A	369	ILE	0	0.013	0.004	43.917	0.016	0.016	0.000	0.000	0.000	0.000
368	A	370	LEU	0	-0.036	-0.020	43.872	0.017	0.017	0.000	0.000	0.000	0.000
369	A	371	LYS	1	0.892	0.947	48.033	0.275	0.275	0.000	0.000	0.000	0.000
370	A	372	ALA	0	-0.012	0.002	50.737	0.013	0.013	0.000	0.000	0.000	0.000
371	A	373	ILE	0	-0.043	-0.031	48.035	0.008	0.008	0.000	0.000	0.000	0.000
372	A	374	GLY	0	0.026	0.024	52.301	0.008	0.008	0.000	0.000	0.000	0.000
373	A	375	ILE	0	-0.043	-0.019	48.211	0.011	0.011	0.000	0.000	0.000	0.000
374	A	376	PRO	0	0.006	0.007	51.334	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	377	VAL	0	0.104	0.035	48.308	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	378	SER	0	-0.034	-0.013	47.756	-0.011	-0.011	0.000	0.000	0.000	0.000
377	A	379	MET	0	0.005	-0.002	47.508	0.007	0.007	0.000	0.000	0.000	0.000
378	A	380	PHE	0	0.004	0.009	44.205	-0.015	-0.015	0.000	0.000	0.000	0.000
379	A	381	THR	0	-0.021	-0.015	40.386	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	382	VAL	0	0.035	0.007	41.282	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	383	ILE	0	0.049	0.032	42.070	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	384	PHE	0	-0.047	-0.001	34.574	-0.028	-0.028	0.000	0.000	0.000	0.000
383	A	385	ALA	0	0.046	0.006	37.672	-0.021	-0.021	0.000	0.000	0.000	0.000
384	A	386	ILE	0	-0.039	0.002	38.349	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	387	SER	0	-0.018	-0.022	36.774	-0.012	-0.012	0.000	0.000	0.000	0.000
386	A	388	ARG	1	0.857	0.936	30.985	0.543	0.543	0.000	0.000	0.000	0.000
387	A	389	THR	0	-0.003	-0.008	33.448	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	390	ILE	0	0.005	0.001	32.532	0.012	0.012	0.000	0.000	0.000	0.000
389	A	391	GLY	0	0.052	0.033	29.787	-0.015	-0.015	0.000	0.000	0.000	0.000
390	A	392	TRP	0	-0.045	-0.034	29.310	0.006	0.006	0.000	0.000	0.000	0.000
391	A	393	ILE	0	0.022	0.007	30.215	0.019	0.019	0.000	0.000	0.000	0.000
392	A	394	ALA	0	0.034	0.036	27.724	0.031	0.031	0.000	0.000	0.000	0.000
393	A	395	HIS	0	0.034	0.002	23.783	0.014	0.014	0.000	0.000	0.000	0.000
394	A	396	TRP	0	-0.014	-0.011	25.799	0.021	0.021	0.000	0.000	0.000	0.000
395	A	397	ASN	0	0.008	-0.012	27.848	0.087	0.087	0.000	0.000	0.000	0.000
396	A	398	GLU	-1	-0.720	-0.815	21.420	-0.816	-0.816	0.000	0.000	0.000	0.000
397	A	399	MET	0	-0.038	-0.004	23.264	0.044	0.044	0.000	0.000	0.000	0.000
398	A	400	HIS	0	-0.047	-0.024	24.219	0.051	0.051	0.000	0.000	0.000	0.000
399	A	401	SER	0	-0.051	-0.034	23.662	0.043	0.043	0.000	0.000	0.000	0.000
400	A	402	ASP	-1	-0.861	-0.910	18.741	-0.114	-0.114	0.000	0.000	0.000	0.000
401	A	403	PRO	0	-0.008	-0.009	17.098	0.103	0.103	0.000	0.000	0.000	0.000
402	A	404	LEU	0	-0.074	-0.045	14.175	0.284	0.284	0.000	0.000	0.000	0.000
403	A	405	ASN	0	-0.016	0.000	18.360	-0.013	-0.013	0.000	0.000	0.000	0.000
404	A	406	ARG	1	0.913	0.946	20.135	-0.528	-0.528	0.000	0.000	0.000	0.000
405	A	407	ILE	0	0.029	0.030	23.957	-0.070	-0.070	0.000	0.000	0.000	0.000
406	A	408	GLY	0	0.004	0.007	25.256	0.040	0.040	0.000	0.000	0.000	0.000
407	A	409	ARG	1	0.856	0.916	25.481	-0.208	-0.208	0.000	0.000	0.000	0.000
408	A	410	PRO	0	0.053	0.026	25.584	0.045	0.045	0.000	0.000	0.000	0.000
409	A	411	ARG	1	0.904	0.961	24.366	-0.277	-0.277	0.000	0.000	0.000	0.000
410	A	412	GLN	0	0.032	0.009	27.194	-0.038	-0.038	0.000	0.000	0.000	0.000
411	A	413	LEU	0	0.029	0.022	29.512	0.044	0.044	0.000	0.000	0.000	0.000
412	A	414	TYR	0	-0.074	-0.055	30.902	-0.024	-0.024	0.000	0.000	0.000	0.000
413	A	415	THR	0	-0.012	-0.015	34.253	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	416	GLY	0	0.018	0.026	37.064	-0.014	-0.014	0.000	0.000	0.000	0.000
415	A	417	GLU	-1	-0.865	-0.929	40.188	0.053	0.053	0.000	0.000	0.000	0.000
416	A	418	VAL	0	0.027	0.026	40.844	0.014	0.014	0.000	0.000	0.000	0.000
417	A	419	GLN	0	-0.019	-0.010	42.449	0.004	0.004	0.000	0.000	0.000	0.000
418	A	420	ARG	1	0.869	0.932	44.101	-0.070	-0.070	0.000	0.000	0.000	0.000
419	A	421	ASP	-1	-0.880	-0.935	47.881	0.156	0.156	0.000	0.000	0.000	0.000
420	A	422	PHE	0	-0.058	-0.037	50.256	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	423	GLN	0	0.059	0.037	51.868	0.003	0.003	0.000	0.000	0.000	0.000
422	A	424	PRO	0	0.021	0.005	55.652	-0.008	-0.008	0.000	0.000	0.000	0.000
423	A	425	MET	0	-0.033	-0.026	57.740	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	426	HIS	0	-0.059	-0.038	59.593	-0.009	-0.009	0.000	0.000	0.000	0.000
425	A	427	GLU	-1	-0.908	-0.958	59.896	0.100	0.100	0.000	0.000	0.000	0.000
426	A	428	ARG	0	-0.087	-0.012	55.121	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)