FMO DATABASE

FMODB ID: 195YZ

Calculation Name: 2F7F-A-Xray547

Preferred Name:

Target Type:

Ligand Name: diphosphate | sulfate ion | nicotinic acid | glycerol

Ligand 3-letter code: DPO | SO4 | NIO | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F7F

Chain ID: A

ChEMBL ID:

UniProt ID: Q830Y8

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	482
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9248563.041123
FMO2-HF: Nuclear repulsion	9054679.616851
FMO2-HF: Total energy	-193883.424272
FMO2-MP2: Total energy	-194448.415868

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-242.976	-248.783	0.058	6.607	-0.857	-0.012

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.788 / q_NPA : 0.903

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	6	ALA	0	-0.039	-0.016	2.656	2.110	-3.974	0.061	6.621	-0.597	-0.012
4	A	7	ASP	-1	-0.918	-0.950	5.071	-27.556	-27.480	-0.001	-0.003	-0.072	0.000
72	A	75	TYR	0	-0.066	-0.057	4.980	-1.397	-1.283	-0.001	-0.007	-0.106	0.000
76	A	79	VAL	0	-0.081	-0.036	4.723	-1.032	-0.945	-0.001	-0.004	-0.082	0.000
5	A	8	ASP	-1	-0.858	-0.898	8.013	-28.579	-28.579	0.000	0.000	0.000	0.000
6	A	9	SER	0	0.011	-0.016	10.583	3.172	3.172	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.019	-0.020	12.691	-0.269	-0.269	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.048	-0.044	14.851	1.242	1.242	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.025	0.019	10.183	1.011	1.011	0.000	0.000	0.000	0.000
10	A	13	HIS	0	-0.077	-0.025	13.853	-1.153	-1.153	0.000	0.000	0.000	0.000
11	A	14	THR	0	-0.054	-0.057	15.868	1.675	1.675	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.854	-0.892	16.375	-15.756	-15.756	0.000	0.000	0.000	0.000
13	A	16	MET	0	0.060	0.028	12.454	0.854	0.854	0.000	0.000	0.000	0.000
14	A	17	TYR	0	-0.081	-0.046	16.909	0.610	0.610	0.000	0.000	0.000	0.000
15	A	18	GLN	0	0.019	0.009	20.010	0.828	0.828	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.069	0.036	15.687	0.577	0.577	0.000	0.000	0.000	0.000
17	A	20	ASN	0	0.056	0.040	18.276	0.161	0.161	0.000	0.000	0.000	0.000
18	A	21	MET	0	-0.085	-0.010	20.696	0.809	0.809	0.000	0.000	0.000	0.000
19	A	22	MET	0	-0.017	0.001	20.591	0.272	0.272	0.000	0.000	0.000	0.000
20	A	23	GLN	0	-0.010	-0.006	20.068	0.038	0.038	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.055	-0.045	22.689	0.590	0.590	0.000	0.000	0.000	0.000
22	A	25	TYR	0	-0.081	-0.075	25.811	0.671	0.671	0.000	0.000	0.000	0.000
23	A	26	TRP	0	-0.003	0.005	24.314	0.350	0.350	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.830	-0.915	23.325	-12.187	-12.187	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.107	-0.046	27.203	0.448	0.448	0.000	0.000	0.000	0.000
26	A	29	GLY	0	-0.011	0.000	29.997	0.350	0.350	0.000	0.000	0.000	0.000
27	A	30	ARG	1	0.906	0.948	30.599	9.670	9.670	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.018	0.009	26.800	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.913	-0.964	28.550	-10.860	-10.860	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.052	-0.001	30.968	0.274	0.274	0.000	0.000	0.000	0.000
31	A	34	HIS	0	0.010	-0.004	32.861	-0.396	-0.396	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.003	-0.009	32.354	0.187	0.187	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.009	-0.011	34.495	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	37	PHE	0	0.029	0.011	29.329	0.134	0.134	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.780	-0.898	33.443	-8.103	-8.103	0.000	0.000	0.000	0.000
36	A	39	CYS	0	-0.012	0.001	31.040	-0.143	-0.143	0.000	0.000	0.000	0.000
37	A	40	TYR	0	0.013	-0.008	33.617	0.282	0.282	0.000	0.000	0.000	0.000
38	A	41	PHE	0	0.046	0.035	35.001	-0.249	-0.249	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.927	0.962	34.749	8.926	8.926	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.882	-0.940	38.935	-7.450	-7.450	0.000	0.000	0.000	0.000
41	A	44	MET	0	-0.031	0.019	39.579	-0.232	-0.232	0.000	0.000	0.000	0.000
42	A	45	PRO	0	0.019	0.021	37.259	0.048	0.048	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.009	-0.010	35.920	0.153	0.153	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.089	-0.042	40.914	0.243	0.243	0.000	0.000	0.000	0.000
45	A	48	HIS	0	0.008	0.015	42.844	0.199	0.199	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.007	-0.001	44.560	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	50	TYR	0	-0.004	-0.009	42.995	0.087	0.087	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.001	-0.004	38.506	-0.088	-0.088	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.000	-0.002	37.569	0.161	0.161	0.000	0.000	0.000	0.000
50	A	53	PHE	0	0.015	-0.002	32.916	-0.275	-0.275	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.016	-0.011	32.178	0.098	0.098	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.004	-0.016	28.713	-0.185	-0.185	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.002	0.006	28.265	-0.390	-0.390	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.837	-0.911	28.171	-11.112	-11.112	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.827	0.908	19.377	14.741	14.741	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.037	0.006	24.114	-0.569	-0.569	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.012	0.000	25.516	-0.222	-0.222	0.000	0.000	0.000	0.000
58	A	61	ASN	0	0.014	-0.001	23.249	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.016	-0.001	18.870	-0.124	-0.124	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.010	-0.009	21.509	-0.407	-0.407	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.876	-0.935	23.765	-11.280	-11.280	0.000	0.000	0.000	0.000
62	A	65	ASN	0	-0.078	-0.044	18.849	-0.296	-0.296	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.051	-0.003	18.840	-0.820	-0.820	0.000	0.000	0.000	0.000
64	A	67	THR	0	0.001	0.002	18.274	0.572	0.572	0.000	0.000	0.000	0.000
65	A	68	PHE	0	0.009	0.017	14.131	-0.787	-0.787	0.000	0.000	0.000	0.000
66	A	69	THR	0	-0.014	-0.021	10.755	0.460	0.460	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.943	-0.983	10.536	-24.574	-24.574	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.076	-0.068	6.205	-1.583	-1.583	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.728	-0.836	7.404	-27.115	-27.115	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.015	-0.018	9.856	0.165	0.165	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.030	-0.008	7.054	0.576	0.576	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.009	-0.018	7.360	1.544	1.544	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.831	0.888	10.693	23.372	23.372	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.926	-0.950	6.777	-35.104	-35.104	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.879	-0.927	7.769	-22.455	-22.455	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-1.019	-0.985	11.261	-17.443	-17.443	0.000	0.000	0.000	0.000
79	A	82	TYR	0	-0.020	-0.028	13.325	1.317	1.317	0.000	0.000	0.000	0.000
80	A	83	PRO	0	-0.018	-0.002	15.684	-0.522	-0.522	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.760	-0.866	15.746	-18.739	-18.739	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.890	-0.930	18.656	-13.479	-13.479	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.060	0.028	18.136	0.070	0.070	0.000	0.000	0.000	0.000
84	A	87	LEU	0	0.025	0.008	13.658	-0.160	-0.160	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.088	-0.055	17.569	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	89	TYR	0	-0.026	-0.011	20.118	0.327	0.327	0.000	0.000	0.000	0.000
87	A	90	LEU	0	-0.021	-0.013	16.367	0.158	0.158	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.002	-0.006	16.894	-0.232	-0.232	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.106	-0.043	18.128	0.296	0.296	0.000	0.000	0.000	0.000
90	A	93	PHE	0	-0.031	-0.005	19.886	0.796	0.796	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.907	-0.957	21.199	-12.114	-12.114	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.017	-0.003	23.810	0.493	0.493	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.963	0.969	25.511	11.000	11.000	0.000	0.000	0.000	0.000
94	A	97	CYS	0	-0.032	0.011	28.487	0.429	0.429	0.000	0.000	0.000	0.000
95	A	98	THR	0	-0.008	-0.004	30.719	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.034	-0.009	29.528	-0.126	-0.126	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.803	0.891	32.952	8.507	8.507	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.006	-0.034	33.760	-0.318	-0.318	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.044	0.049	35.821	0.248	0.248	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.029	0.026	35.897	-0.343	-0.343	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.768	-0.853	31.597	-10.278	-10.278	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.065	0.024	35.902	0.158	0.158	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.802	-0.860	38.759	-7.520	-7.520	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.014	0.006	39.865	-0.151	-0.151	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.044	-0.016	37.550	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	109	PHE	0	0.025	-0.005	41.017	0.033	0.033	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.002	-0.019	40.516	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	111	ASN	0	-0.086	-0.067	40.454	0.014	0.014	0.000	0.000	0.000	0.000
109	A	112	GLU	0	0.002	-0.011	41.117	0.101	0.101	0.000	0.000	0.000	0.000
110	A	113	PRO	0	-0.058	-0.021	37.857	-0.190	-0.190	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.000	-0.010	35.474	0.124	0.124	0.000	0.000	0.000	0.000
112	A	115	ILE	0	0.003	0.000	30.707	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	116	GLN	0	-0.078	-0.045	34.291	0.081	0.081	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.004	0.010	29.086	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.759	-0.867	32.381	-8.011	-8.011	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.041	0.012	32.162	-0.037	-0.037	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.064	0.031	28.732	0.114	0.114	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.022	0.027	28.995	-0.315	-0.315	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.000	-0.009	24.662	-0.242	-0.242	0.000	0.000	0.000	0.000
120	A	123	GLN	0	0.014	0.015	24.276	-0.248	-0.248	0.000	0.000	0.000	0.000
121	A	124	CYS	0	-0.050	-0.032	25.258	-0.163	-0.163	0.000	0.000	0.000	0.000
122	A	125	GLN	0	-0.032	-0.016	24.492	0.137	0.137	0.000	0.000	0.000	0.000
123	A	126	LEU	0	0.014	0.022	18.332	-0.226	-0.226	0.000	0.000	0.000	0.000
124	A	127	VAL	0	0.033	0.018	21.345	-0.520	-0.520	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.866	-0.928	23.495	-11.429	-11.429	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.003	-0.031	19.959	0.397	0.397	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.070	0.048	20.245	0.047	0.047	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.031	0.004	21.890	0.298	0.298	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.055	-0.029	25.599	0.437	0.437	0.000	0.000	0.000	0.000
130	A	133	ASN	0	-0.014	0.001	20.486	-0.296	-0.296	0.000	0.000	0.000	0.000
131	A	134	MET	0	-0.035	0.011	22.054	0.310	0.310	0.000	0.000	0.000	0.000
132	A	135	VAL	0	0.019	0.014	25.043	0.326	0.326	0.000	0.000	0.000	0.000
133	A	136	ASN	0	-0.065	-0.037	28.128	0.765	0.765	0.000	0.000	0.000	0.000
134	A	137	PHE	0	0.021	0.015	26.770	0.312	0.312	0.000	0.000	0.000	0.000
135	A	138	GLN	0	0.012	-0.004	26.551	0.459	0.459	0.000	0.000	0.000	0.000
136	A	139	THR	0	0.061	0.036	30.179	0.401	0.401	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.046	0.015	31.497	0.358	0.358	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.022	-0.017	30.458	0.312	0.312	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.017	0.022	33.497	0.256	0.256	0.000	0.000	0.000	0.000
140	A	143	THR	0	0.002	-0.011	35.690	0.371	0.371	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.773	0.870	36.224	8.537	8.537	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.009	-0.005	36.822	0.198	0.198	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.011	0.018	38.712	0.218	0.218	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.801	0.891	41.370	7.710	7.710	0.000	0.000	0.000	0.000
145	A	148	ILE	0	-0.029	-0.028	39.113	0.162	0.162	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.792	0.878	42.655	7.281	7.281	0.000	0.000	0.000	0.000
147	A	150	SER	0	-0.045	-0.026	44.336	0.186	0.186	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.004	0.006	46.517	0.153	0.153	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.081	-0.034	43.746	0.115	0.115	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.019	0.020	47.935	0.173	0.173	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.891	-0.963	48.068	-6.448	-6.448	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.956	-0.969	48.200	-6.459	-6.459	0.000	0.000	0.000	0.000
153	A	156	PRO	0	-0.046	-0.030	44.382	-0.144	-0.144	0.000	0.000	0.000	0.000
154	A	157	LEU	0	0.006	0.021	39.857	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.042	-0.025	38.972	-0.122	-0.122	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.756	-0.847	31.867	-10.129	-10.129	0.000	0.000	0.000	0.000
157	A	160	PHE	0	-0.010	-0.020	34.450	-0.108	-0.108	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.003	0.000	32.514	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	162	THR	0	0.048	0.022	26.769	-0.389	-0.389	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.917	0.952	27.267	9.431	9.431	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.883	0.944	28.366	9.778	9.778	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.031	0.036	25.744	0.104	0.104	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.017	-0.011	23.525	-0.124	-0.124	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.772	-0.880	17.937	-17.738	-17.738	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.046	-0.046	18.529	1.007	1.007	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.818	-0.913	19.063	-15.569	-15.569	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.000	0.007	21.607	0.683	0.683	0.000	0.000	0.000	0.000
168	A	171	ALA	0	-0.023	-0.017	24.331	0.668	0.668	0.000	0.000	0.000	0.000
169	A	172	ILE	0	-0.081	-0.032	22.124	0.511	0.511	0.000	0.000	0.000	0.000
170	A	173	TRP	0	0.074	0.022	21.928	0.572	0.572	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.044	0.029	26.666	0.397	0.397	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.065	-0.068	29.010	0.545	0.545	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.772	0.851	28.737	10.914	10.914	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.013	0.009	30.679	0.321	0.321	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.001	-0.009	32.512	0.360	0.360	0.000	0.000	0.000	0.000
176	A	179	TYR	0	-0.081	-0.064	34.424	0.328	0.328	0.000	0.000	0.000	0.000
177	A	180	ILE	0	0.003	-0.004	33.096	0.249	0.249	0.000	0.000	0.000	0.000
178	A	181	GLY	0	-0.005	-0.005	36.636	0.227	0.227	0.000	0.000	0.000	0.000
179	A	182	GLY	0	-0.002	-0.011	38.463	0.247	0.247	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.031	-0.017	37.233	0.157	0.157	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.806	-0.891	39.331	-7.505	-7.505	0.000	0.000	0.000	0.000
182	A	185	ALA	0	-0.014	-0.008	37.708	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	THR	0	0.002	0.002	32.187	-0.120	-0.120	0.000	0.000	0.000	0.000
184	A	187	SER	0	0.022	0.009	32.059	0.156	0.156	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.075	-0.047	26.296	-0.311	-0.311	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.063	0.020	29.364	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.927	0.980	20.173	14.738	14.738	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.052	0.015	26.846	-0.119	-0.119	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.033	0.022	28.377	0.147	0.147	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.876	0.933	24.536	12.440	12.440	0.000	0.000	0.000	0.000
191	A	194	ILE	0	-0.068	-0.037	24.182	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	195	PHE	0	0.024	0.011	25.401	-0.075	-0.075	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.034	0.031	30.459	0.264	0.264	0.000	0.000	0.000	0.000
194	A	197	ILE	0	-0.041	-0.002	31.091	0.247	0.247	0.000	0.000	0.000	0.000
195	A	198	PRO	0	0.038	0.023	34.585	-0.126	-0.126	0.000	0.000	0.000	0.000
196	A	199	VAL	0	0.006	0.001	33.495	-0.145	-0.145	0.000	0.000	0.000	0.000
197	A	200	SER	0	-0.010	-0.010	36.225	0.296	0.296	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.007	-0.010	36.984	-0.306	-0.306	0.000	0.000	0.000	0.000
199	A	202	THR	0	0.000	0.000	38.804	0.208	0.208	0.000	0.000	0.000	0.000
200	A	203	HIS	0	0.001	0.013	39.331	0.052	0.052	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.016	0.004	36.948	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	205	HIS	0	0.032	0.002	39.065	-0.097	-0.097	0.000	0.000	0.000	0.000
203	A	206	SER	0	0.018	0.012	36.382	0.186	0.186	0.000	0.000	0.000	0.000
204	A	207	LEU	0	0.007	0.013	39.215	0.046	0.046	0.000	0.000	0.000	0.000
205	A	208	VAL	0	0.018	0.018	41.295	0.127	0.127	0.000	0.000	0.000	0.000
206	A	209	GLN	0	-0.024	-0.027	40.211	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.104	-0.055	40.690	0.056	0.056	0.000	0.000	0.000	0.000
208	A	211	TYR	0	0.022	0.007	42.583	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	212	GLY	0	-0.024	0.005	45.791	0.151	0.151	0.000	0.000	0.000	0.000
210	A	213	ASN	0	-0.074	-0.064	47.490	0.189	0.189	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.806	-0.931	48.511	-6.672	-6.672	0.000	0.000	0.000	0.000
212	A	215	TYR	0	-0.078	-0.064	49.470	-0.062	-0.062	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.858	-0.926	49.576	-6.376	-6.376	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.005	0.023	45.379	-0.073	-0.073	0.000	0.000	0.000	0.000
215	A	218	PHE	0	-0.010	-0.014	46.529	-0.097	-0.097	0.000	0.000	0.000	0.000
216	A	219	MET	0	0.030	0.025	48.603	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	220	ALA	0	-0.032	-0.013	45.799	0.009	0.009	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.045	-0.015	41.100	-0.060	-0.060	0.000	0.000	0.000	0.000
219	A	222	ALA	0	0.051	0.004	45.834	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.893	0.947	48.898	6.391	6.391	0.000	0.000	0.000	0.000
221	A	224	THR	0	-0.067	-0.039	43.510	-0.084	-0.084	0.000	0.000	0.000	0.000
222	A	225	HIS	1	0.843	0.927	40.636	7.452	7.452	0.000	0.000	0.000	0.000
223	A	226	ARG	1	1.025	1.023	45.579	6.684	6.684	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.828	-0.906	45.130	-6.758	-6.758	0.000	0.000	0.000	0.000
225	A	228	CYS	0	-0.057	-0.016	45.562	-0.171	-0.171	0.000	0.000	0.000	0.000
226	A	229	VAL	0	0.001	0.003	44.680	0.101	0.101	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.000	-0.002	45.116	-0.163	-0.163	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.053	-0.024	41.502	0.046	0.046	0.000	0.000	0.000	0.000
229	A	232	VAL	0	-0.013	-0.007	45.469	0.035	0.035	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.751	-0.855	45.230	-7.075	-7.075	0.000	0.000	0.000	0.000
231	A	234	THR	0	-0.024	-0.003	44.079	-0.133	-0.133	0.000	0.000	0.000	0.000
232	A	235	TYR	0	-0.016	-0.001	46.080	-0.051	-0.051	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.759	-0.878	49.464	-5.840	-5.840	0.000	0.000	0.000	0.000
234	A	237	THR	0	0.049	0.027	50.331	0.031	0.031	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.001	0.011	52.085	0.045	0.045	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.844	0.902	55.663	5.781	5.781	0.000	0.000	0.000	0.000
237	A	240	ALA	0	-0.009	0.011	52.792	0.075	0.075	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.062	0.045	51.230	0.019	0.019	0.000	0.000	0.000	0.000
239	A	242	VAL	0	0.046	0.011	52.003	0.004	0.004	0.000	0.000	0.000	0.000
240	A	243	PRO	0	-0.020	-0.007	54.179	0.046	0.046	0.000	0.000	0.000	0.000
241	A	244	SER	0	-0.009	-0.013	52.638	0.072	0.072	0.000	0.000	0.000	0.000
242	A	245	ALA	0	-0.008	-0.005	51.680	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	246	ILE	0	-0.006	0.003	53.286	0.035	0.035	0.000	0.000	0.000	0.000
244	A	247	ARG	1	0.814	0.901	56.605	5.686	5.686	0.000	0.000	0.000	0.000
245	A	248	VAL	0	-0.008	-0.011	51.644	0.064	0.064	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.017	0.014	54.820	0.016	0.016	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.861	0.927	55.925	5.291	5.291	0.000	0.000	0.000	0.000
248	A	251	GLU	-1	-0.814	-0.862	57.285	-5.547	-5.547	0.000	0.000	0.000	0.000
249	A	252	MET	0	-0.061	-0.024	52.075	0.034	0.034	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.016	0.014	56.535	0.031	0.031	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.876	-0.945	56.298	-5.540	-5.540	0.000	0.000	0.000	0.000
252	A	255	LYS	1	0.835	0.922	54.339	5.571	5.571	0.000	0.000	0.000	0.000
253	A	256	ILE	0	-0.059	-0.033	50.730	-0.146	-0.146	0.000	0.000	0.000	0.000
254	A	257	ASN	0	-0.012	-0.003	49.519	0.234	0.234	0.000	0.000	0.000	0.000
255	A	258	PHE	0	-0.007	-0.014	50.326	-0.149	-0.149	0.000	0.000	0.000	0.000
256	A	259	LEU	0	0.021	0.015	46.632	0.080	0.080	0.000	0.000	0.000	0.000
257	A	260	GLY	0	0.038	0.026	49.952	0.050	0.050	0.000	0.000	0.000	0.000
258	A	261	VAL	0	-0.055	-0.025	48.802	-0.065	-0.065	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.821	0.918	39.810	7.903	7.903	0.000	0.000	0.000	0.000
260	A	263	ILE	0	-0.024	-0.021	46.133	0.061	0.061	0.000	0.000	0.000	0.000
261	A	264	ASP	-1	-0.765	-0.881	40.351	-8.122	-8.122	0.000	0.000	0.000	0.000
262	A	265	SER	0	-0.088	-0.065	43.491	-0.054	-0.054	0.000	0.000	0.000	0.000
263	A	266	GLY	0	0.025	0.011	46.127	0.129	0.129	0.000	0.000	0.000	0.000
264	A	267	ASP	-1	-0.834	-0.924	48.750	-6.280	-6.280	0.000	0.000	0.000	0.000
265	A	268	MET	0	0.041	0.016	47.742	0.179	0.179	0.000	0.000	0.000	0.000
266	A	269	ALA	0	0.039	0.048	51.150	0.073	0.073	0.000	0.000	0.000	0.000
267	A	270	TYR	0	-0.077	-0.038	54.141	0.207	0.207	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.016	-0.001	51.463	0.079	0.079	0.000	0.000	0.000	0.000
269	A	272	SER	0	0.010	-0.005	52.196	0.091	0.091	0.000	0.000	0.000	0.000
270	A	273	LYS	1	0.836	0.928	53.925	5.673	5.673	0.000	0.000	0.000	0.000
271	A	274	ARG	1	0.794	0.869	57.648	5.292	5.292	0.000	0.000	0.000	0.000
272	A	275	VAL	0	0.015	0.000	52.876	0.043	0.043	0.000	0.000	0.000	0.000
273	A	276	ARG	1	0.798	0.879	55.067	5.760	5.760	0.000	0.000	0.000	0.000
274	A	277	GLU	-1	-0.871	-0.919	57.698	-5.161	-5.161	0.000	0.000	0.000	0.000
275	A	278	GLN	0	-0.045	-0.036	57.365	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	279	LEU	0	-0.021	-0.009	54.038	0.028	0.028	0.000	0.000	0.000	0.000
277	A	280	ASP	-1	-0.827	-0.901	58.659	-5.412	-5.412	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.846	-0.909	61.799	-4.999	-4.999	0.000	0.000	0.000	0.000
279	A	282	ALA	0	-0.074	-0.038	60.325	0.068	0.068	0.000	0.000	0.000	0.000
280	A	283	GLY	0	0.020	0.017	62.468	0.016	0.016	0.000	0.000	0.000	0.000
281	A	284	PHE	0	-0.036	-0.026	57.201	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	285	THR	0	0.008	-0.010	57.862	-0.112	-0.112	0.000	0.000	0.000	0.000
283	A	286	GLU	-1	-0.932	-0.954	56.167	-5.643	-5.643	0.000	0.000	0.000	0.000
284	A	287	ALA	0	-0.066	-0.010	53.593	-0.130	-0.130	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.986	0.988	49.976	6.329	6.329	0.000	0.000	0.000	0.000
286	A	289	ILE	0	-0.043	-0.023	50.181	-0.076	-0.076	0.000	0.000	0.000	0.000
287	A	290	TYR	0	0.000	-0.012	44.157	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	291	ALA	0	0.019	0.007	45.307	0.009	0.009	0.000	0.000	0.000	0.000
289	A	292	SER	0	-0.013	-0.039	39.834	-0.076	-0.076	0.000	0.000	0.000	0.000
290	A	293	ASN	0	-0.066	-0.026	39.975	-0.372	-0.372	0.000	0.000	0.000	0.000
291	A	294	ASP	-1	-0.890	-0.945	40.108	-7.745	-7.745	0.000	0.000	0.000	0.000
292	A	295	LEU	0	-0.013	0.029	40.895	0.165	0.165	0.000	0.000	0.000	0.000
293	A	296	ASP	-1	-0.780	-0.899	40.217	-7.934	-7.934	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.709	-0.833	41.679	-7.685	-7.685	0.000	0.000	0.000	0.000
295	A	298	ASN	0	-0.046	-0.027	43.493	0.317	0.317	0.000	0.000	0.000	0.000
296	A	299	THR	0	-0.052	-0.043	43.826	0.206	0.206	0.000	0.000	0.000	0.000
297	A	300	ILE	0	0.023	0.010	43.190	0.166	0.166	0.000	0.000	0.000	0.000
298	A	301	LEU	0	0.058	0.041	47.438	0.173	0.173	0.000	0.000	0.000	0.000
299	A	302	ASN	0	0.016	0.009	49.877	0.284	0.284	0.000	0.000	0.000	0.000
300	A	303	LEU	0	0.001	0.005	47.748	0.159	0.159	0.000	0.000	0.000	0.000
301	A	304	LYS	1	0.908	0.969	49.972	6.510	6.510	0.000	0.000	0.000	0.000
302	A	305	MET	0	-0.005	0.002	53.286	0.124	0.124	0.000	0.000	0.000	0.000
303	A	306	GLN	0	-0.066	-0.027	54.526	0.237	0.237	0.000	0.000	0.000	0.000
304	A	307	LYS	1	0.900	0.942	56.710	5.336	5.336	0.000	0.000	0.000	0.000
305	A	308	SER	0	-0.025	-0.032	53.052	0.073	0.073	0.000	0.000	0.000	0.000
306	A	309	LYS	1	0.871	0.937	54.557	5.560	5.560	0.000	0.000	0.000	0.000
307	A	310	ILE	0	0.023	0.004	48.159	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.819	-0.899	50.433	-6.135	-6.135	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.031	-0.016	44.079	-0.053	-0.053	0.000	0.000	0.000	0.000
310	A	313	TRP	0	0.044	0.015	43.944	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	314	GLY	0	0.030	0.015	40.129	-0.139	-0.139	0.000	0.000	0.000	0.000
312	A	315	VAL	0	-0.007	0.000	37.754	-0.055	-0.055	0.000	0.000	0.000	0.000
313	A	316	GLY	0	0.048	0.018	35.101	-0.245	-0.245	0.000	0.000	0.000	0.000
314	A	317	THR	0	-0.019	-0.040	32.260	-0.115	-0.115	0.000	0.000	0.000	0.000
315	A	318	LYS	1	0.857	0.941	33.491	7.826	7.826	0.000	0.000	0.000	0.000
316	A	319	LEU	0	0.046	0.043	34.701	0.000	0.000	0.000	0.000	0.000	0.000
317	A	320	ILE	0	-0.031	-0.008	29.143	-0.124	-0.124	0.000	0.000	0.000	0.000
318	A	321	THR	0	-0.031	-0.045	29.107	-0.295	-0.295	0.000	0.000	0.000	0.000
319	A	322	ALA	0	0.032	0.015	30.963	-0.078	-0.078	0.000	0.000	0.000	0.000
320	A	323	TYR	0	-0.034	-0.015	33.017	0.174	0.174	0.000	0.000	0.000	0.000
321	A	324	ASP	-1	-0.853	-0.915	34.373	-8.409	-8.409	0.000	0.000	0.000	0.000
322	A	325	GLN	0	-0.028	-0.020	35.008	0.383	0.383	0.000	0.000	0.000	0.000
323	A	326	PRO	0	0.018	0.023	29.824	-0.060	-0.060	0.000	0.000	0.000	0.000
324	A	327	ALA	0	-0.008	-0.021	29.635	-0.479	-0.479	0.000	0.000	0.000	0.000
325	A	328	LEU	0	-0.009	0.017	31.208	0.313	0.313	0.000	0.000	0.000	0.000
326	A	329	GLY	0	0.014	0.010	31.963	0.289	0.289	0.000	0.000	0.000	0.000
327	A	330	ALA	0	-0.028	-0.024	31.558	0.278	0.278	0.000	0.000	0.000	0.000
328	A	331	VAL	0	-0.061	-0.039	30.419	-0.380	-0.380	0.000	0.000	0.000	0.000
329	A	332	PHE	0	0.082	0.047	28.370	0.327	0.327	0.000	0.000	0.000	0.000
330	A	333	LYS	1	0.814	0.899	30.755	10.034	10.034	0.000	0.000	0.000	0.000
331	A	334	LEU	0	0.063	0.059	32.413	0.091	0.091	0.000	0.000	0.000	0.000
332	A	335	VAL	0	-0.077	-0.039	33.908	0.184	0.184	0.000	0.000	0.000	0.000
333	A	336	SER	0	0.011	-0.004	37.088	0.327	0.327	0.000	0.000	0.000	0.000
334	A	337	ILE	0	-0.016	-0.010	33.976	-0.279	-0.279	0.000	0.000	0.000	0.000
335	A	338	GLU	-1	-0.804	-0.900	37.191	-8.064	-8.064	0.000	0.000	0.000	0.000
336	A	339	GLY	0	-0.032	-0.018	38.220	-0.142	-0.142	0.000	0.000	0.000	0.000
337	A	340	GLU	-1	-0.930	-0.980	40.194	-7.589	-7.589	0.000	0.000	0.000	0.000
338	A	341	ASP	-1	-0.839	-0.898	41.743	-6.963	-6.963	0.000	0.000	0.000	0.000
339	A	342	GLY	0	0.025	0.022	41.703	0.139	0.139	0.000	0.000	0.000	0.000
340	A	343	GLN	0	-0.100	-0.051	42.783	0.061	0.061	0.000	0.000	0.000	0.000
341	A	344	MET	0	-0.025	0.010	37.905	-0.092	-0.092	0.000	0.000	0.000	0.000
342	A	345	LYS	1	0.780	0.876	41.106	7.398	7.398	0.000	0.000	0.000	0.000
343	A	346	ASP	-1	-0.815	-0.899	40.737	-7.452	-7.452	0.000	0.000	0.000	0.000
344	A	347	THR	0	-0.028	-0.011	36.954	0.021	0.021	0.000	0.000	0.000	0.000
345	A	348	ILE	0	-0.007	-0.011	39.478	-0.029	-0.029	0.000	0.000	0.000	0.000
346	A	349	LYS	1	0.934	0.961	34.918	8.443	8.443	0.000	0.000	0.000	0.000
347	A	350	LEU	0	0.035	0.023	38.519	0.075	0.075	0.000	0.000	0.000	0.000
348	A	351	SER	0	-0.014	-0.011	39.711	-0.249	-0.249	0.000	0.000	0.000	0.000
349	A	352	SER	0	0.034	0.019	41.921	0.117	0.117	0.000	0.000	0.000	0.000
350	A	353	ASN	0	-0.036	-0.033	44.164	0.242	0.242	0.000	0.000	0.000	0.000
351	A	354	ALA	0	0.054	0.012	44.252	-0.165	-0.165	0.000	0.000	0.000	0.000
352	A	355	GLU	-1	-0.813	-0.896	45.263	-6.936	-6.936	0.000	0.000	0.000	0.000
353	A	356	LYS	1	0.910	0.960	37.634	8.093	8.093	0.000	0.000	0.000	0.000
354	A	357	VAL	0	-0.056	-0.017	39.801	-0.263	-0.263	0.000	0.000	0.000	0.000
355	A	358	THR	0	0.047	0.027	36.592	0.065	0.065	0.000	0.000	0.000	0.000
356	A	359	THR	0	0.038	0.017	39.714	0.127	0.127	0.000	0.000	0.000	0.000
357	A	360	PRO	0	0.012	0.025	40.741	-0.171	-0.171	0.000	0.000	0.000	0.000
358	A	361	GLY	0	0.099	0.050	41.366	0.120	0.120	0.000	0.000	0.000	0.000
359	A	362	LYS	1	0.815	0.907	39.860	7.733	7.733	0.000	0.000	0.000	0.000
360	A	363	LYS	1	0.804	0.890	40.150	8.069	8.069	0.000	0.000	0.000	0.000
361	A	364	GLN	0	0.005	0.012	41.708	-0.234	-0.234	0.000	0.000	0.000	0.000
362	A	365	VAL	0	-0.005	0.001	41.937	0.156	0.156	0.000	0.000	0.000	0.000
363	A	366	TRP	0	-0.003	-0.019	44.750	-0.034	-0.034	0.000	0.000	0.000	0.000
364	A	367	ARG	1	0.817	0.871	43.280	7.334	7.334	0.000	0.000	0.000	0.000
365	A	368	ILE	0	-0.003	-0.001	48.880	0.080	0.080	0.000	0.000	0.000	0.000
366	A	369	THR	0	-0.014	-0.005	52.280	0.009	0.009	0.000	0.000	0.000	0.000
367	A	370	ARG	1	0.866	0.898	54.979	5.311	5.311	0.000	0.000	0.000	0.000
368	A	371	LYS	1	0.925	0.955	58.275	5.498	5.498	0.000	0.000	0.000	0.000
369	A	372	SER	0	-0.084	-0.039	59.969	0.024	0.024	0.000	0.000	0.000	0.000
370	A	373	ASP	-1	-0.792	-0.875	60.765	-5.307	-5.307	0.000	0.000	0.000	0.000
371	A	374	LYS	1	0.895	0.959	54.886	5.748	5.748	0.000	0.000	0.000	0.000
372	A	375	LYS	1	0.917	0.989	55.377	5.446	5.446	0.000	0.000	0.000	0.000
373	A	376	SER	0	0.037	0.004	52.112	-0.029	-0.029	0.000	0.000	0.000	0.000
374	A	377	GLU	-1	-0.856	-0.917	53.949	-5.514	-5.514	0.000	0.000	0.000	0.000
375	A	378	GLY	0	0.047	0.031	50.877	0.050	0.050	0.000	0.000	0.000	0.000
376	A	379	ASP	-1	-0.771	-0.798	45.539	-7.065	-7.065	0.000	0.000	0.000	0.000
377	A	380	TYR	0	-0.032	-0.034	48.823	0.056	0.056	0.000	0.000	0.000	0.000
378	A	381	VAL	0	-0.008	-0.019	44.117	-0.083	-0.083	0.000	0.000	0.000	0.000
379	A	382	THR	0	0.006	0.016	47.081	0.040	0.040	0.000	0.000	0.000	0.000
380	A	383	LEU	0	0.055	0.026	45.183	-0.213	-0.213	0.000	0.000	0.000	0.000
381	A	384	TRP	0	-0.003	-0.022	41.411	0.076	0.076	0.000	0.000	0.000	0.000
382	A	385	ASN	0	-0.028	-0.012	45.838	-0.071	-0.071	0.000	0.000	0.000	0.000
383	A	386	GLU	-1	-0.747	-0.822	49.341	-6.014	-6.014	0.000	0.000	0.000	0.000
384	A	387	ASP	-1	-0.759	-0.853	49.997	-6.374	-6.374	0.000	0.000	0.000	0.000
385	A	388	PRO	0	0.032	0.002	51.036	0.140	0.140	0.000	0.000	0.000	0.000
386	A	389	ARG	1	0.804	0.875	49.714	6.475	6.475	0.000	0.000	0.000	0.000
387	A	390	GLN	0	-0.059	-0.022	54.876	0.069	0.069	0.000	0.000	0.000	0.000
388	A	391	GLU	0	-0.088	-0.057	54.572	0.109	0.109	0.000	0.000	0.000	0.000
389	A	392	GLU	-1	-0.861	-0.917	58.598	-4.942	-4.942	0.000	0.000	0.000	0.000
390	A	393	GLU	-1	-0.949	-0.995	60.927	-5.011	-5.011	0.000	0.000	0.000	0.000
391	A	394	ILE	0	-0.018	0.009	54.545	-0.048	-0.048	0.000	0.000	0.000	0.000
392	A	395	TYR	0	-0.005	-0.001	57.730	0.082	0.082	0.000	0.000	0.000	0.000
393	A	396	MET	0	-0.031	-0.003	52.603	-0.077	-0.077	0.000	0.000	0.000	0.000
394	A	397	PHE	0	0.011	-0.012	53.849	0.127	0.127	0.000	0.000	0.000	0.000
395	A	398	HIS	0	0.087	0.072	49.848	-0.058	-0.058	0.000	0.000	0.000	0.000
396	A	399	PRO	0	-0.009	-0.010	48.438	0.073	0.073	0.000	0.000	0.000	0.000
397	A	400	VAL	0	-0.033	-0.008	49.077	-0.034	-0.034	0.000	0.000	0.000	0.000
398	A	401	HIS	0	-0.013	-0.017	51.985	0.197	0.197	0.000	0.000	0.000	0.000
399	A	402	THR	0	0.029	0.024	54.653	0.095	0.095	0.000	0.000	0.000	0.000
400	A	403	PHE	0	0.014	0.004	56.781	0.069	0.069	0.000	0.000	0.000	0.000
401	A	404	ILE	0	-0.063	-0.026	56.880	0.092	0.092	0.000	0.000	0.000	0.000
402	A	405	ASN	0	-0.052	-0.032	57.292	-0.061	-0.061	0.000	0.000	0.000	0.000
403	A	406	LYS	1	0.812	0.885	55.877	5.854	5.854	0.000	0.000	0.000	0.000
404	A	407	TYR	0	0.020	0.020	59.725	-0.068	-0.068	0.000	0.000	0.000	0.000
405	A	408	VAL	0	-0.042	-0.020	57.629	0.036	0.036	0.000	0.000	0.000	0.000
406	A	409	ARG	1	0.900	0.935	60.300	4.935	4.935	0.000	0.000	0.000	0.000
407	A	410	ASP	-1	-0.935	-0.970	61.370	-5.085	-5.085	0.000	0.000	0.000	0.000
408	A	411	PHE	0	0.007	0.010	55.507	-0.021	-0.021	0.000	0.000	0.000	0.000
409	A	412	GLU	-1	-0.916	-0.968	53.895	-5.803	-5.803	0.000	0.000	0.000	0.000
410	A	413	ALA	0	0.020	-0.001	51.866	-0.026	-0.026	0.000	0.000	0.000	0.000
411	A	414	ARG	1	0.874	0.928	43.221	7.259	7.259	0.000	0.000	0.000	0.000
412	A	415	PRO	0	-0.022	0.005	44.769	-0.030	-0.030	0.000	0.000	0.000	0.000
413	A	416	VAL	0	-0.016	-0.016	40.904	-0.056	-0.056	0.000	0.000	0.000	0.000
414	A	417	LEU	0	-0.047	-0.011	37.552	-0.203	-0.203	0.000	0.000	0.000	0.000
415	A	418	GLN	0	0.019	0.002	39.313	0.247	0.247	0.000	0.000	0.000	0.000
416	A	419	ASP	-1	-0.854	-0.937	37.441	-8.350	-8.350	0.000	0.000	0.000	0.000
417	A	420	ILE	0	-0.055	-0.027	31.953	0.019	0.019	0.000	0.000	0.000	0.000
418	A	421	PHE	0	0.025	0.003	28.022	-0.080	-0.080	0.000	0.000	0.000	0.000
419	A	422	VAL	0	0.003	-0.001	33.292	0.158	0.158	0.000	0.000	0.000	0.000
420	A	423	GLU	-1	-0.873	-0.945	32.947	-8.647	-8.647	0.000	0.000	0.000	0.000
421	A	424	GLY	0	0.008	0.008	29.475	-0.080	-0.080	0.000	0.000	0.000	0.000
422	A	425	LYS	1	0.811	0.914	29.834	8.702	8.702	0.000	0.000	0.000	0.000
423	A	426	ARG	1	0.821	0.895	29.599	10.492	10.492	0.000	0.000	0.000	0.000
424	A	427	VAL	0	-0.042	-0.029	32.707	0.177	0.177	0.000	0.000	0.000	0.000
425	A	428	TYR	0	0.002	0.013	33.882	0.171	0.171	0.000	0.000	0.000	0.000
426	A	429	GLU	-1	-0.931	-0.961	34.436	-8.544	-8.544	0.000	0.000	0.000	0.000
427	A	430	LEU	0	-0.032	-0.025	29.708	0.000	0.000	0.000	0.000	0.000	0.000
428	A	431	PRO	0	0.000	0.018	34.280	0.051	0.051	0.000	0.000	0.000	0.000
429	A	432	THR	0	-0.015	-0.042	34.956	-0.265	-0.265	0.000	0.000	0.000	0.000
430	A	433	LEU	0	0.011	-0.010	32.849	0.079	0.079	0.000	0.000	0.000	0.000
431	A	434	ASP	-1	-0.843	-0.904	35.793	-8.131	-8.131	0.000	0.000	0.000	0.000
432	A	435	GLU	-1	-0.838	-0.889	39.417	-7.787	-7.787	0.000	0.000	0.000	0.000
433	A	436	ILE	0	-0.021	-0.004	34.254	0.112	0.112	0.000	0.000	0.000	0.000
434	A	437	LYS	1	0.863	0.940	38.461	8.089	8.089	0.000	0.000	0.000	0.000
435	A	438	GLN	0	-0.065	-0.040	40.027	0.092	0.092	0.000	0.000	0.000	0.000
436	A	439	TYR	0	-0.036	-0.032	40.351	0.242	0.242	0.000	0.000	0.000	0.000
437	A	440	ALA	0	0.006	-0.003	39.937	0.104	0.104	0.000	0.000	0.000	0.000
438	A	441	LYS	1	0.828	0.910	42.052	6.727	6.727	0.000	0.000	0.000	0.000
439	A	442	GLU	-1	-0.850	-0.913	45.276	-6.657	-6.657	0.000	0.000	0.000	0.000
440	A	443	ASN	0	-0.039	-0.016	42.745	0.315	0.315	0.000	0.000	0.000	0.000
441	A	444	LEU	0	-0.018	-0.006	44.543	0.115	0.115	0.000	0.000	0.000	0.000
442	A	445	ASP	-1	-0.860	-0.918	47.047	-6.382	-6.382	0.000	0.000	0.000	0.000
443	A	446	SER	0	-0.065	-0.056	49.825	0.192	0.192	0.000	0.000	0.000	0.000
444	A	447	LEU	0	-0.061	0.003	47.231	0.081	0.081	0.000	0.000	0.000	0.000
445	A	448	HIS	0	0.015	-0.004	50.656	0.033	0.033	0.000	0.000	0.000	0.000
446	A	449	GLU	-1	-0.858	-0.948	52.888	-6.163	-6.163	0.000	0.000	0.000	0.000
447	A	450	GLU	-1	-0.923	-0.962	53.505	-5.814	-5.814	0.000	0.000	0.000	0.000
448	A	451	TYR	0	-0.051	-0.036	49.768	-0.050	-0.050	0.000	0.000	0.000	0.000
449	A	452	LYS	1	0.824	0.908	48.744	6.143	6.143	0.000	0.000	0.000	0.000
450	A	453	ARG	1	0.877	0.959	49.432	5.896	5.896	0.000	0.000	0.000	0.000
451	A	454	ASP	-1	-0.820	-0.903	48.265	-6.752	-6.752	0.000	0.000	0.000	0.000
452	A	455	LEU	0	-0.064	-0.027	49.606	-0.060	-0.060	0.000	0.000	0.000	0.000
453	A	456	ASN	0	-0.018	-0.021	51.362	0.002	0.002	0.000	0.000	0.000	0.000
454	A	457	PRO	0	0.039	0.047	48.311	0.155	0.155	0.000	0.000	0.000	0.000
455	A	458	GLN	0	-0.005	-0.007	51.444	0.007	0.007	0.000	0.000	0.000	0.000
456	A	459	LYS	1	0.938	0.949	48.642	6.438	6.438	0.000	0.000	0.000	0.000
457	A	460	TYR	0	0.029	-0.006	47.594	0.181	0.181	0.000	0.000	0.000	0.000
458	A	461	PRO	0	-0.035	-0.010	48.956	-0.100	-0.100	0.000	0.000	0.000	0.000
459	A	462	VAL	0	-0.006	0.001	44.493	-0.062	-0.062	0.000	0.000	0.000	0.000
460	A	463	ASP	-1	-0.856	-0.927	47.917	-6.241	-6.241	0.000	0.000	0.000	0.000
461	A	464	LEU	0	-0.059	-0.041	45.858	-0.130	-0.130	0.000	0.000	0.000	0.000
462	A	465	SER	0	0.022	0.002	49.652	0.095	0.095	0.000	0.000	0.000	0.000
463	A	466	THR	0	0.032	-0.004	51.693	-0.071	-0.071	0.000	0.000	0.000	0.000
464	A	467	ASP	-1	-0.863	-0.925	52.024	-5.958	-5.958	0.000	0.000	0.000	0.000
465	A	468	CYS	0	-0.048	-0.010	46.877	-0.156	-0.156	0.000	0.000	0.000	0.000
466	A	469	TRP	0	-0.038	-0.033	48.148	-0.099	-0.099	0.000	0.000	0.000	0.000
467	A	470	ASN	0	0.019	-0.004	50.194	-0.029	-0.029	0.000	0.000	0.000	0.000
468	A	471	HIS	0	-0.035	-0.020	46.909	0.115	0.115	0.000	0.000	0.000	0.000
469	A	472	LYS	1	0.823	0.919	43.451	7.187	7.187	0.000	0.000	0.000	0.000
470	A	473	MET	0	-0.045	-0.018	47.030	-0.105	-0.105	0.000	0.000	0.000	0.000
471	A	474	ASN	0	0.075	0.031	49.884	0.054	0.054	0.000	0.000	0.000	0.000
472	A	475	LEU	0	-0.010	0.006	43.061	0.024	0.024	0.000	0.000	0.000	0.000
473	A	476	LEU	0	-0.028	-0.020	44.660	-0.076	-0.076	0.000	0.000	0.000	0.000
474	A	477	GLU	-1	-0.950	-0.972	46.883	-5.905	-5.905	0.000	0.000	0.000	0.000
475	A	478	LYS	1	0.846	0.923	45.278	6.864	6.864	0.000	0.000	0.000	0.000
476	A	479	VAL	0	0.036	0.005	42.768	0.023	0.023	0.000	0.000	0.000	0.000
477	A	480	ARG	1	0.874	0.925	45.962	6.681	6.681	0.000	0.000	0.000	0.000
478	A	481	LYS	1	0.834	0.925	47.909	6.289	6.289	0.000	0.000	0.000	0.000
479	A	482	ASP	-1	-0.814	-0.902	46.472	-6.522	-6.522	0.000	0.000	0.000	0.000
480	A	483	VAL	0	-0.045	-0.022	43.893	-0.028	-0.028	0.000	0.000	0.000	0.000
481	A	484	LYS	1	0.883	0.940	46.894	6.013	6.013	0.000	0.000	0.000	0.000
482	A	485	HIS	-1	-0.950	-0.954	47.545	-6.387	-6.387	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)