FMO DATABASE

FMODB ID: 8QLLY

Calculation Name: 5G2Q-F-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-propionic acid

Ligand 3-letter code: PDA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5G2Q

Chain ID: F

ChEMBL ID:

UniProt ID: A0A1C7

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	468
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8983769.583547
FMO2-HF: Nuclear repulsion	8799403.698612
FMO2-HF: Total energy	-184365.884935
FMO2-MP2: Total energy	-184899.76403

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:7:LYS)

Summations of interaction energy for fragment #1(A:7:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-136.731	-132.995	0.192	-1.948	-1.98	-0.015

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.837 / q_NPA : 1.905

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	9	ASN	0	-0.003	0.000	3.077	-13.789	-10.194	0.193	-1.943	-1.845	-0.015
4	A	10	TRP	0	0.132	0.031	4.834	8.465	8.606	-0.001	-0.005	-0.135	0.000
5	A	11	GLU	-1	-0.809	-0.871	7.347	-44.945	-44.945	0.000	0.000	0.000	0.000
6	A	12	GLN	0	0.060	0.029	8.453	6.824	6.824	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.041	-0.019	8.999	3.421	3.421	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.877	0.925	10.913	51.284	51.284	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.960	-0.966	12.203	-39.997	-39.997	0.000	0.000	0.000	0.000
10	A	16	TRP	0	-0.032	-0.037	11.065	1.793	1.793	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.801	-0.871	15.273	-31.415	-31.415	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.970	0.985	15.136	36.796	36.796	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.889	0.965	18.466	30.446	30.446	0.000	0.000	0.000	0.000
14	A	20	TYR	0	-0.017	-0.022	17.250	1.906	1.906	0.000	0.000	0.000	0.000
15	A	21	LEU	0	0.004	0.025	18.040	0.680	0.680	0.000	0.000	0.000	0.000
16	A	22	MET	0	-0.029	-0.017	21.885	0.435	0.435	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.856	0.941	20.813	27.496	27.496	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.026	-0.022	25.966	0.922	0.922	0.000	0.000	0.000	0.000
19	A	25	PHE	0	-0.039	-0.027	27.495	-0.270	-0.270	0.000	0.000	0.000	0.000
20	A	26	SER	0	0.018	0.025	26.654	-0.304	-0.304	0.000	0.000	0.000	0.000
21	A	27	THR	0	-0.061	-0.061	28.741	-0.395	-0.395	0.000	0.000	0.000	0.000
22	A	28	GLN	0	-0.037	-0.049	22.548	-0.639	-0.639	0.000	0.000	0.000	0.000
23	A	29	ASN	0	-0.114	-0.063	24.776	-1.233	-1.233	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.799	-0.893	25.898	-21.205	-21.205	0.000	0.000	0.000	0.000
25	A	31	TYR	0	-0.068	-0.064	19.465	-0.230	-0.230	0.000	0.000	0.000	0.000
26	A	32	GLN	0	-0.017	-0.012	19.953	-1.534	-1.534	0.000	0.000	0.000	0.000
27	A	33	PRO	0	-0.046	-0.012	15.935	-0.060	-0.060	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.034	0.019	16.815	-1.426	-1.426	0.000	0.000	0.000	0.000
29	A	35	PRO	0	-0.060	-0.022	12.056	-0.280	-0.280	0.000	0.000	0.000	0.000
30	A	36	ILE	0	0.012	-0.010	13.894	-0.134	-0.134	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.966	-0.961	7.832	-59.701	-59.701	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.060	-0.050	10.539	1.485	1.485	0.000	0.000	0.000	0.000
33	A	39	THR	0	0.027	-0.005	12.749	1.120	1.120	0.000	0.000	0.000	0.000
34	A	40	GLU	-1	-0.878	-0.930	16.481	-34.912	-34.912	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.038	0.040	19.020	0.483	0.483	0.000	0.000	0.000	0.000
36	A	42	ASP	-1	-0.718	-0.844	22.877	-22.966	-22.966	0.000	0.000	0.000	0.000
37	A	43	TYR	0	-0.063	-0.048	19.328	-0.266	-0.266	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.005	-0.005	17.486	-1.023	-1.023	0.000	0.000	0.000	0.000
39	A	45	ILE	0	-0.015	0.003	12.623	1.025	1.025	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.046	0.026	13.199	-2.767	-2.767	0.000	0.000	0.000	0.000
41	A	47	PRO	0	-0.019	-0.026	7.942	-1.326	-1.326	0.000	0.000	0.000	0.000
42	A	48	GLY	0	-0.023	0.001	7.938	-5.658	-5.658	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.002	0.007	10.133	1.087	1.087	0.000	0.000	0.000	0.000
44	A	50	THR	0	-0.024	-0.017	12.176	2.196	2.196	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.836	0.912	15.510	31.679	31.679	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.013	0.010	17.949	1.473	1.473	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.029	-0.002	20.599	-0.592	-0.592	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.774	-0.892	22.920	-24.845	-24.845	0.000	0.000	0.000	0.000
49	A	55	PHE	0	0.027	0.001	24.902	0.577	0.577	0.000	0.000	0.000	0.000
50	A	56	PHE	0	0.050	0.040	26.855	0.932	0.932	0.000	0.000	0.000	0.000
51	A	57	ASN	0	0.015	0.022	26.010	0.964	0.964	0.000	0.000	0.000	0.000
52	A	58	GLN	0	-0.052	-0.049	21.681	-0.208	-0.208	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.013	-0.016	25.312	0.670	0.670	0.000	0.000	0.000	0.000
54	A	60	CYS	0	-0.010	0.011	28.664	1.039	1.039	0.000	0.000	0.000	0.000
55	A	61	CYS	0	-0.054	-0.018	25.992	0.512	0.512	0.000	0.000	0.000	0.000
56	A	62	VAL	0	0.021	0.036	23.063	-0.252	-0.252	0.000	0.000	0.000	0.000
57	A	63	ASN	0	0.039	0.016	26.351	-0.592	-0.592	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.002	0.016	26.592	0.152	0.152	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.045	0.038	25.098	-0.133	-0.133	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.015	-0.023	19.578	-1.158	-1.158	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.848	0.919	14.272	36.974	36.974	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.059	0.037	19.416	-0.390	-0.390	0.000	0.000	0.000	0.000
63	A	69	GLN	0	0.028	-0.009	20.795	0.631	0.631	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.854	0.933	21.756	19.755	19.755	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.027	0.020	23.450	0.175	0.175	0.000	0.000	0.000	0.000
66	A	72	ASN	0	-0.007	-0.019	17.582	0.660	0.660	0.000	0.000	0.000	0.000
67	A	73	ALA	0	-0.047	-0.011	20.168	-0.855	-0.855	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.076	0.039	22.121	0.072	0.072	0.000	0.000	0.000	0.000
69	A	75	ILE	0	-0.022	-0.015	19.920	0.259	0.259	0.000	0.000	0.000	0.000
70	A	76	LYS	1	0.900	0.941	15.188	33.196	33.196	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.886	-0.935	20.772	-20.873	-20.873	0.000	0.000	0.000	0.000
72	A	78	ALA	0	-0.011	-0.008	24.356	0.643	0.643	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.052	-0.039	18.628	0.230	0.230	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.931	-0.940	22.509	-24.838	-24.838	0.000	0.000	0.000	0.000
75	A	81	ARG	1	0.744	0.846	24.219	19.932	19.932	0.000	0.000	0.000	0.000
76	A	82	TYR	0	-0.084	-0.038	25.700	0.948	0.948	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.062	0.031	23.911	-0.818	-0.818	0.000	0.000	0.000	0.000
78	A	84	PHE	0	-0.062	-0.058	25.940	-0.319	-0.319	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.004	0.008	28.306	0.393	0.393	0.000	0.000	0.000	0.000
80	A	86	TRP	0	0.057	0.026	31.962	-0.227	-0.227	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.772	-0.881	33.946	-15.752	-15.752	0.000	0.000	0.000	0.000
82	A	88	THR	0	-0.037	-0.009	36.486	0.380	0.380	0.000	0.000	0.000	0.000
83	A	89	TYR	0	-0.016	0.001	35.875	0.261	0.261	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.027	-0.012	36.812	-0.270	-0.270	0.000	0.000	0.000	0.000
85	A	91	THR	0	0.025	0.002	32.558	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	92	ASP	-1	-0.761	-0.853	33.026	-17.903	-17.903	0.000	0.000	0.000	0.000
87	A	93	TYR	0	0.063	0.022	28.597	0.165	0.165	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.846	0.934	32.845	16.423	16.423	0.000	0.000	0.000	0.000
89	A	95	ALA	0	-0.013	-0.011	34.769	0.269	0.269	0.000	0.000	0.000	0.000
90	A	96	LYS	1	0.864	0.924	32.972	18.016	18.016	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.041	0.015	33.323	0.141	0.141	0.000	0.000	0.000	0.000
92	A	98	ALA	0	-0.037	-0.026	35.353	0.161	0.161	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.848	0.918	38.794	14.868	14.868	0.000	0.000	0.000	0.000
94	A	100	ILE	0	0.011	0.004	34.846	0.199	0.199	0.000	0.000	0.000	0.000
95	A	101	ILE	0	-0.032	-0.025	35.744	0.127	0.127	0.000	0.000	0.000	0.000
96	A	102	ILE	0	-0.039	-0.023	39.545	0.226	0.226	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.920	-0.972	42.863	-13.420	-13.420	0.000	0.000	0.000	0.000
98	A	104	ASP	-1	-0.865	-0.909	40.016	-14.809	-14.809	0.000	0.000	0.000	0.000
99	A	105	ILE	0	-0.046	-0.035	36.595	0.019	0.019	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.054	-0.022	41.236	0.079	0.079	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.050	0.041	44.483	0.287	0.287	0.000	0.000	0.000	0.000
102	A	108	ASP	-1	-0.980	-0.984	46.763	-12.996	-12.996	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.779	-0.843	47.137	-13.144	-13.144	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.906	-0.954	49.332	-11.643	-11.643	0.000	0.000	0.000	0.000
105	A	111	TRP	0	-0.032	-0.041	45.224	0.171	0.171	0.000	0.000	0.000	0.000
106	A	112	PRO	0	0.007	0.013	45.864	0.045	0.045	0.000	0.000	0.000	0.000
107	A	113	GLY	0	-0.007	-0.018	47.619	0.208	0.208	0.000	0.000	0.000	0.000
108	A	114	LYS	1	0.806	0.876	44.506	12.927	12.927	0.000	0.000	0.000	0.000
109	A	115	VAL	0	0.037	0.024	38.294	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	116	ARG	1	0.859	0.930	38.118	15.741	15.741	0.000	0.000	0.000	0.000
111	A	117	PHE	0	0.025	0.004	33.782	-0.178	-0.178	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.063	-0.031	33.712	0.235	0.235	0.000	0.000	0.000	0.000
113	A	119	SER	0	0.045	0.019	28.435	-0.444	-0.444	0.000	0.000	0.000	0.000
114	A	120	THR	0	-0.026	-0.015	28.674	-0.512	-0.512	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.092	0.030	31.019	0.515	0.515	0.000	0.000	0.000	0.000
116	A	122	SER	0	-0.001	-0.005	33.104	0.525	0.525	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.763	-0.887	32.386	-18.046	-18.046	0.000	0.000	0.000	0.000
118	A	124	ALA	0	-0.016	0.024	35.529	0.514	0.514	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.042	0.024	37.376	0.538	0.538	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.804	-0.863	37.969	-15.244	-15.244	0.000	0.000	0.000	0.000
121	A	127	THR	0	-0.058	-0.047	38.618	0.449	0.449	0.000	0.000	0.000	0.000
122	A	128	ALA	0	0.027	0.010	41.268	0.394	0.394	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.040	-0.016	42.749	0.437	0.437	0.000	0.000	0.000	0.000
124	A	130	ASN	0	-0.027	-0.009	42.730	0.535	0.535	0.000	0.000	0.000	0.000
125	A	131	ILE	0	0.014	0.002	43.817	0.316	0.316	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.030	0.014	47.274	0.314	0.314	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.854	0.928	46.851	13.172	13.172	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.021	-0.010	47.825	0.259	0.259	0.000	0.000	0.000	0.000
129	A	135	TYR	0	-0.040	-0.021	51.340	0.213	0.213	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.036	-0.033	53.132	0.242	0.242	0.000	0.000	0.000	0.000
131	A	137	ASN	0	-0.044	-0.009	54.761	0.145	0.145	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.833	0.920	54.798	11.089	11.089	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.016	0.015	53.695	-0.284	-0.284	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.010	-0.001	52.410	-0.324	-0.324	0.000	0.000	0.000	0.000
135	A	141	VAL	0	-0.016	-0.004	47.676	0.003	0.003	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.007	0.001	50.832	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	143	THR	0	-0.002	-0.010	45.248	-0.219	-0.219	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.813	0.873	45.369	13.918	13.918	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.835	-0.930	46.658	-13.016	-13.016	0.000	0.000	0.000	0.000
140	A	146	HIS	0	-0.009	-0.035	43.765	-0.074	-0.074	0.000	0.000	0.000	0.000
141	A	147	ASP	-1	-0.693	-0.776	42.566	-14.479	-14.479	0.000	0.000	0.000	0.000
142	A	148	TYR	0	-0.071	-0.047	34.388	-0.225	-0.225	0.000	0.000	0.000	0.000
143	A	149	HIS	1	0.800	0.862	38.886	15.084	15.084	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.048	0.027	35.229	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	151	TRP	0	-0.022	-0.023	30.508	0.424	0.424	0.000	0.000	0.000	0.000
146	A	152	THR	0	-0.039	-0.042	34.080	-0.090	-0.090	0.000	0.000	0.000	0.000
147	A	153	GLY	0	0.048	0.012	36.566	0.266	0.266	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.065	0.034	40.200	0.254	0.254	0.000	0.000	0.000	0.000
149	A	155	ALA	0	0.012	0.003	37.973	0.272	0.272	0.000	0.000	0.000	0.000
150	A	156	ALA	0	0.008	0.021	38.721	0.070	0.070	0.000	0.000	0.000	0.000
151	A	157	THR	0	-0.097	-0.062	40.366	0.365	0.365	0.000	0.000	0.000	0.000
152	A	158	VAL	0	0.024	0.015	42.473	0.252	0.252	0.000	0.000	0.000	0.000
153	A	159	THR	0	-0.021	0.012	39.037	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	160	ARG	1	0.809	0.874	42.234	14.009	14.009	0.000	0.000	0.000	0.000
155	A	161	LEU	0	0.060	0.049	39.069	0.181	0.181	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.870	0.925	40.961	13.978	13.978	0.000	0.000	0.000	0.000
157	A	163	SER	0	0.060	0.034	37.894	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	164	PHE	0	-0.007	-0.011	32.803	-0.472	-0.472	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.844	0.909	37.254	14.801	14.801	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.024	-0.012	35.501	0.145	0.145	0.000	0.000	0.000	0.000
161	A	167	GLY	0	0.011	0.022	36.478	0.031	0.031	0.000	0.000	0.000	0.000
162	A	168	LEU	0	-0.010	-0.002	34.498	-0.483	-0.483	0.000	0.000	0.000	0.000
163	A	169	VAL	0	-0.001	-0.012	35.453	0.682	0.682	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.013	0.010	36.079	-0.321	-0.321	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.799	-0.868	30.937	-20.171	-20.171	0.000	0.000	0.000	0.000
166	A	172	ASN	0	-0.003	0.000	33.062	0.430	0.430	0.000	0.000	0.000	0.000
167	A	173	SER	0	0.051	0.031	36.662	0.573	0.573	0.000	0.000	0.000	0.000
168	A	174	GLU	-1	-0.927	-0.963	39.221	-15.270	-15.270	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.002	-0.018	41.780	0.413	0.413	0.000	0.000	0.000	0.000
170	A	176	PHE	0	-0.046	-0.020	36.082	0.185	0.185	0.000	0.000	0.000	0.000
171	A	177	SER	0	-0.039	-0.002	40.395	-0.311	-0.311	0.000	0.000	0.000	0.000
172	A	178	ALA	0	0.025	0.022	40.885	0.448	0.448	0.000	0.000	0.000	0.000
173	A	179	GLN	0	0.000	-0.007	40.918	-0.733	-0.733	0.000	0.000	0.000	0.000
174	A	180	ILE	0	0.047	0.021	37.841	0.175	0.175	0.000	0.000	0.000	0.000
175	A	181	PRO	0	0.027	0.013	41.957	0.279	0.279	0.000	0.000	0.000	0.000
176	A	182	GLY	0	0.025	0.015	44.892	-0.117	-0.117	0.000	0.000	0.000	0.000
177	A	183	SER	0	-0.078	-0.035	42.678	0.016	0.016	0.000	0.000	0.000	0.000
178	A	184	SER	0	0.014	0.001	44.624	0.066	0.066	0.000	0.000	0.000	0.000
179	A	185	CYS	0	-0.043	-0.021	46.207	-0.198	-0.198	0.000	0.000	0.000	0.000
180	A	186	SER	0	0.062	0.028	48.906	0.116	0.116	0.000	0.000	0.000	0.000
181	A	187	SER	0	-0.004	-0.001	49.015	0.064	0.064	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.028	0.024	49.719	-0.258	-0.258	0.000	0.000	0.000	0.000
183	A	189	VAL	0	-0.019	-0.007	47.082	-0.087	-0.087	0.000	0.000	0.000	0.000
184	A	190	LEU	0	0.010	0.013	50.503	0.095	0.095	0.000	0.000	0.000	0.000
185	A	191	MET	0	0.012	0.026	49.214	-0.363	-0.363	0.000	0.000	0.000	0.000
186	A	192	ALA	0	0.030	0.017	51.228	0.238	0.238	0.000	0.000	0.000	0.000
187	A	193	PRO	0	0.001	0.002	51.316	-0.257	-0.257	0.000	0.000	0.000	0.000
188	A	194	SER	0	-0.003	0.001	47.226	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	195	SER	0	-0.037	-0.022	48.073	0.245	0.245	0.000	0.000	0.000	0.000
190	A	196	ASN	0	0.002	-0.018	48.070	0.181	0.181	0.000	0.000	0.000	0.000
191	A	197	THR	0	-0.027	-0.021	50.543	0.010	0.010	0.000	0.000	0.000	0.000
192	A	198	PHE	0	-0.039	-0.030	53.026	0.133	0.133	0.000	0.000	0.000	0.000
193	A	199	GLN	0	0.016	0.019	50.549	0.131	0.131	0.000	0.000	0.000	0.000
194	A	200	ASP	-1	-0.799	-0.888	55.930	-10.949	-10.949	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.024	-0.032	56.128	-0.141	-0.141	0.000	0.000	0.000	0.000
196	A	202	ASN	0	-0.095	-0.045	56.157	-0.114	-0.114	0.000	0.000	0.000	0.000
197	A	203	GLY	0	0.052	0.048	53.818	-0.107	-0.107	0.000	0.000	0.000	0.000
198	A	204	ASN	0	-0.095	-0.059	54.520	-0.109	-0.109	0.000	0.000	0.000	0.000
199	A	205	TYR	0	0.000	-0.020	49.850	0.156	0.156	0.000	0.000	0.000	0.000
200	A	206	LEU	0	0.004	0.006	56.649	0.188	0.188	0.000	0.000	0.000	0.000
201	A	207	LYS	1	0.840	0.895	57.631	10.906	10.906	0.000	0.000	0.000	0.000
202	A	208	ASP	-1	-0.866	-0.915	62.081	-9.708	-9.708	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.891	-0.914	65.140	-9.120	-9.120	0.000	0.000	0.000	0.000
204	A	210	ASN	0	-0.056	-0.041	66.686	0.163	0.163	0.000	0.000	0.000	0.000
205	A	211	GLY	0	0.006	0.004	63.677	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	212	GLU	-1	-0.857	-0.894	60.195	-10.674	-10.674	0.000	0.000	0.000	0.000
207	A	213	LEU	0	0.056	0.015	54.962	0.075	0.075	0.000	0.000	0.000	0.000
208	A	214	LEU	0	0.001	-0.006	58.925	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	215	SER	0	0.044	0.024	54.187	0.045	0.045	0.000	0.000	0.000	0.000
210	A	216	VAL	0	-0.027	0.008	55.057	-0.089	-0.089	0.000	0.000	0.000	0.000
211	A	217	LYS	1	0.876	0.922	57.216	9.940	9.940	0.000	0.000	0.000	0.000
212	A	218	TYR	0	-0.016	-0.019	57.310	0.173	0.173	0.000	0.000	0.000	0.000
213	A	219	THR	0	-0.014	-0.032	54.201	-0.077	-0.077	0.000	0.000	0.000	0.000
214	A	220	ARG	1	0.768	0.840	57.071	10.321	10.321	0.000	0.000	0.000	0.000
215	A	221	ARG	1	0.956	0.974	60.035	9.874	9.874	0.000	0.000	0.000	0.000
216	A	222	MET	0	-0.043	-0.006	54.499	0.058	0.058	0.000	0.000	0.000	0.000
217	A	223	ILE	0	0.015	0.006	55.731	0.023	0.023	0.000	0.000	0.000	0.000
218	A	224	GLU	-1	-0.911	-0.973	59.481	-9.853	-9.853	0.000	0.000	0.000	0.000
219	A	225	ASN	0	-0.128	-0.051	62.081	0.037	0.037	0.000	0.000	0.000	0.000
220	A	226	TYR	0	-0.005	-0.018	58.515	0.018	0.018	0.000	0.000	0.000	0.000
221	A	227	GLY	0	0.056	0.054	61.426	0.049	0.049	0.000	0.000	0.000	0.000
222	A	228	PRO	0	0.006	-0.015	59.948	-0.196	-0.196	0.000	0.000	0.000	0.000
223	A	229	GLU	-1	-0.864	-0.922	59.337	-10.272	-10.272	0.000	0.000	0.000	0.000
224	A	230	GLN	0	-0.034	-0.033	58.578	-0.234	-0.234	0.000	0.000	0.000	0.000
225	A	231	VAL	0	-0.047	-0.024	54.397	-0.266	-0.266	0.000	0.000	0.000	0.000
226	A	232	ALA	0	0.001	0.024	51.987	0.102	0.102	0.000	0.000	0.000	0.000
227	A	233	ALA	0	0.003	-0.023	49.716	0.001	0.001	0.000	0.000	0.000	0.000
228	A	234	VAL	0	0.013	0.012	49.959	0.033	0.033	0.000	0.000	0.000	0.000
229	A	235	ILE	0	-0.019	-0.008	42.442	-0.107	-0.107	0.000	0.000	0.000	0.000
230	A	236	THR	0	-0.001	-0.006	45.829	0.031	0.031	0.000	0.000	0.000	0.000
231	A	237	GLU	-1	-0.806	-0.888	39.424	-16.136	-16.136	0.000	0.000	0.000	0.000
232	A	238	VAL	0	-0.025	-0.001	42.871	0.346	0.346	0.000	0.000	0.000	0.000
233	A	239	SER	0	0.009	-0.011	41.335	0.129	0.129	0.000	0.000	0.000	0.000
234	A	240	GLN	0	-0.040	-0.011	40.897	-0.234	-0.234	0.000	0.000	0.000	0.000
235	A	241	GLY	0	0.052	0.023	37.183	-0.126	-0.126	0.000	0.000	0.000	0.000
236	A	242	VAL	0	-0.073	-0.045	34.851	-0.402	-0.402	0.000	0.000	0.000	0.000
237	A	243	GLY	0	0.057	0.020	37.125	-0.065	-0.065	0.000	0.000	0.000	0.000
238	A	244	SER	0	-0.031	-0.014	38.313	0.103	0.103	0.000	0.000	0.000	0.000
239	A	245	THR	0	0.013	-0.017	40.249	0.282	0.282	0.000	0.000	0.000	0.000
240	A	246	MET	0	0.055	0.062	43.113	-0.373	-0.373	0.000	0.000	0.000	0.000
241	A	247	PRO	0	-0.023	0.015	45.287	0.240	0.240	0.000	0.000	0.000	0.000
242	A	248	PRO	0	0.051	0.029	48.627	0.040	0.040	0.000	0.000	0.000	0.000
243	A	249	TYR	0	-0.001	-0.017	50.883	0.087	0.087	0.000	0.000	0.000	0.000
244	A	250	GLU	-1	-0.797	-0.911	52.524	-11.297	-11.297	0.000	0.000	0.000	0.000
245	A	251	TYR	0	0.017	0.019	50.009	0.015	0.015	0.000	0.000	0.000	0.000
246	A	252	VAL	0	0.010	0.007	48.486	0.073	0.073	0.000	0.000	0.000	0.000
247	A	253	PRO	0	0.024	0.010	51.691	0.083	0.083	0.000	0.000	0.000	0.000
248	A	254	GLN	0	0.022	0.019	54.903	0.099	0.099	0.000	0.000	0.000	0.000
249	A	255	ILE	0	0.048	0.022	51.552	0.163	0.163	0.000	0.000	0.000	0.000
250	A	256	ARG	1	0.775	0.876	52.444	11.958	11.958	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.859	0.927	54.690	10.384	10.384	0.000	0.000	0.000	0.000
252	A	258	MET	0	0.000	0.017	55.181	0.123	0.123	0.000	0.000	0.000	0.000
253	A	259	THR	0	-0.038	-0.030	53.267	0.088	0.088	0.000	0.000	0.000	0.000
254	A	260	LYS	1	0.922	0.970	54.752	11.460	11.460	0.000	0.000	0.000	0.000
255	A	261	GLU	-1	-0.802	-0.892	58.877	-10.046	-10.046	0.000	0.000	0.000	0.000
256	A	262	LEU	0	-0.030	-0.007	59.368	0.149	0.149	0.000	0.000	0.000	0.000
257	A	263	GLY	0	0.021	0.028	59.790	0.021	0.021	0.000	0.000	0.000	0.000
258	A	264	VAL	0	-0.070	-0.025	54.163	-0.052	-0.052	0.000	0.000	0.000	0.000
259	A	265	LEU	0	0.004	0.007	50.547	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	266	TRP	0	-0.030	-0.029	47.440	0.076	0.076	0.000	0.000	0.000	0.000
261	A	267	ILE	0	0.000	-0.006	43.924	-0.076	-0.076	0.000	0.000	0.000	0.000
262	A	268	SER	0	-0.002	-0.012	44.028	0.063	0.063	0.000	0.000	0.000	0.000
263	A	269	ASP	-1	-0.787	-0.887	38.935	-16.345	-16.345	0.000	0.000	0.000	0.000
264	A	270	GLU	-1	-0.742	-0.838	39.221	-15.199	-15.199	0.000	0.000	0.000	0.000
265	A	271	VAL	0	-0.070	-0.025	33.591	-0.556	-0.556	0.000	0.000	0.000	0.000
266	A	272	LEU	0	-0.034	-0.024	33.668	-0.638	-0.638	0.000	0.000	0.000	0.000
267	A	273	THR	0	0.000	-0.033	35.426	-0.240	-0.240	0.000	0.000	0.000	0.000
268	A	274	GLY	0	0.058	0.027	37.145	0.282	0.282	0.000	0.000	0.000	0.000
269	A	275	PHE	0	-0.012	-0.024	33.756	-0.536	-0.536	0.000	0.000	0.000	0.000
270	A	276	GLY	0	0.110	0.053	34.419	-0.560	-0.560	0.000	0.000	0.000	0.000
271	A	277	ARG	1	0.720	0.866	29.941	19.635	19.635	0.000	0.000	0.000	0.000
272	A	278	THR	0	0.026	0.009	35.882	0.054	0.054	0.000	0.000	0.000	0.000
273	A	279	GLY	0	0.010	0.006	38.636	0.387	0.387	0.000	0.000	0.000	0.000
274	A	280	LYS	1	0.858	0.926	40.252	13.794	13.794	0.000	0.000	0.000	0.000
275	A	281	TRP	0	0.062	0.032	35.885	-0.683	-0.683	0.000	0.000	0.000	0.000
276	A	282	PHE	0	-0.003	-0.015	38.064	-0.510	-0.510	0.000	0.000	0.000	0.000
277	A	283	GLY	0	0.040	0.022	41.530	0.260	0.260	0.000	0.000	0.000	0.000
278	A	284	TYR	0	-0.055	-0.082	43.092	0.149	0.149	0.000	0.000	0.000	0.000
279	A	285	GLN	0	0.030	0.006	43.766	0.045	0.045	0.000	0.000	0.000	0.000
280	A	286	HIS	0	-0.035	-0.021	42.771	0.494	0.494	0.000	0.000	0.000	0.000
281	A	287	TYR	0	-0.028	-0.015	46.271	0.133	0.133	0.000	0.000	0.000	0.000
282	A	288	GLY	0	0.012	0.015	50.917	0.234	0.234	0.000	0.000	0.000	0.000
283	A	289	VAL	0	-0.042	-0.013	50.698	0.244	0.244	0.000	0.000	0.000	0.000
284	A	290	GLN	0	0.077	0.038	49.796	-0.360	-0.360	0.000	0.000	0.000	0.000
285	A	291	PRO	0	-0.011	0.011	46.152	0.274	0.274	0.000	0.000	0.000	0.000
286	A	292	ASP	-1	-0.812	-0.896	49.273	-11.770	-11.770	0.000	0.000	0.000	0.000
287	A	293	ILE	0	-0.023	-0.023	44.160	-0.062	-0.062	0.000	0.000	0.000	0.000
288	A	294	ILE	0	0.018	0.025	40.387	0.018	0.018	0.000	0.000	0.000	0.000
289	A	295	THR	0	-0.045	-0.029	38.702	0.045	0.045	0.000	0.000	0.000	0.000
290	A	296	MET	0	-0.010	0.008	35.597	-0.205	-0.205	0.000	0.000	0.000	0.000
291	A	297	GLY	0	0.079	0.009	32.163	-0.127	-0.127	0.000	0.000	0.000	0.000
292	A	298	LYS	1	0.827	0.930	28.915	20.416	20.416	0.000	0.000	0.000	0.000
293	A	299	GLY	0	0.062	0.043	28.905	-0.583	-0.583	0.000	0.000	0.000	0.000
294	A	300	LEU	0	-0.002	0.011	30.936	-0.069	-0.069	0.000	0.000	0.000	0.000
295	A	301	SER	0	0.014	-0.013	26.368	0.185	0.185	0.000	0.000	0.000	0.000
296	A	302	SER	0	-0.015	-0.001	26.023	-0.772	-0.772	0.000	0.000	0.000	0.000
297	A	303	SER	0	-0.036	-0.035	24.154	-0.818	-0.818	0.000	0.000	0.000	0.000
298	A	304	SER	0	-0.040	-0.020	21.599	-0.919	-0.919	0.000	0.000	0.000	0.000
299	A	305	LEU	0	0.013	0.000	20.372	-1.123	-1.123	0.000	0.000	0.000	0.000
300	A	306	PRO	0	-0.051	-0.016	22.529	0.869	0.869	0.000	0.000	0.000	0.000
301	A	307	ALA	0	0.052	0.026	25.736	0.333	0.333	0.000	0.000	0.000	0.000
302	A	308	GLY	0	-0.045	-0.021	29.274	-0.085	-0.085	0.000	0.000	0.000	0.000
303	A	309	ALA	0	-0.008	-0.019	32.815	0.044	0.044	0.000	0.000	0.000	0.000
304	A	310	VAL	0	-0.008	-0.006	36.303	0.055	0.055	0.000	0.000	0.000	0.000
305	A	311	VAL	0	0.017	0.012	40.047	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	312	VAL	0	0.005	0.001	42.653	0.131	0.131	0.000	0.000	0.000	0.000
307	A	313	SER	0	0.107	0.048	46.342	0.001	0.001	0.000	0.000	0.000	0.000
308	A	314	LYS	1	0.899	0.937	49.784	11.920	11.920	0.000	0.000	0.000	0.000
309	A	315	GLU	-1	-0.928	-0.948	51.740	-11.111	-11.111	0.000	0.000	0.000	0.000
310	A	316	ILE	0	-0.006	0.000	48.757	0.052	0.052	0.000	0.000	0.000	0.000
311	A	317	ALA	0	-0.032	-0.012	48.459	-0.058	-0.058	0.000	0.000	0.000	0.000
312	A	318	ALA	0	0.049	0.024	49.736	0.011	0.011	0.000	0.000	0.000	0.000
313	A	319	PHE	0	-0.037	-0.028	52.248	0.166	0.166	0.000	0.000	0.000	0.000
314	A	320	MET	0	-0.021	-0.019	46.920	0.137	0.137	0.000	0.000	0.000	0.000
315	A	321	ASP	-1	-0.829	-0.884	48.779	-12.683	-12.683	0.000	0.000	0.000	0.000
316	A	322	LYS	1	0.847	0.936	51.034	11.132	11.132	0.000	0.000	0.000	0.000
317	A	323	HIS	0	-0.038	-0.004	51.551	0.224	0.224	0.000	0.000	0.000	0.000
318	A	324	ARG	1	0.943	0.969	49.664	11.470	11.470	0.000	0.000	0.000	0.000
319	A	325	TRP	0	0.040	0.011	43.157	-0.053	-0.053	0.000	0.000	0.000	0.000
320	A	326	GLU	-1	-0.944	-0.967	45.633	-12.734	-12.734	0.000	0.000	0.000	0.000
321	A	327	SER	0	-0.054	-0.018	42.092	-0.229	-0.229	0.000	0.000	0.000	0.000
322	A	328	VAL	0	-0.003	-0.010	37.205	-0.088	-0.088	0.000	0.000	0.000	0.000
323	A	329	SER	0	-0.030	-0.015	33.870	-0.185	-0.185	0.000	0.000	0.000	0.000
324	A	330	THR	0	-0.013	-0.010	30.769	0.220	0.220	0.000	0.000	0.000	0.000
325	A	331	TYR	0	0.015	-0.006	26.953	-0.096	-0.096	0.000	0.000	0.000	0.000
326	A	332	ALA	0	0.003	0.016	30.508	-0.276	-0.276	0.000	0.000	0.000	0.000
327	A	333	GLY	0	0.047	0.010	32.860	0.235	0.235	0.000	0.000	0.000	0.000
328	A	334	HIS	0	0.016	0.009	25.109	0.383	0.383	0.000	0.000	0.000	0.000
329	A	335	PRO	0	0.009	0.009	28.276	-0.229	-0.229	0.000	0.000	0.000	0.000
330	A	336	VAL	0	0.042	0.021	22.354	0.051	0.051	0.000	0.000	0.000	0.000
331	A	337	ALA	0	0.010	0.009	25.548	-0.388	-0.388	0.000	0.000	0.000	0.000
332	A	338	MET	0	-0.037	-0.012	26.613	0.406	0.406	0.000	0.000	0.000	0.000
333	A	339	ALA	0	0.036	0.027	26.334	0.429	0.429	0.000	0.000	0.000	0.000
334	A	340	ALA	0	-0.005	0.005	24.459	0.060	0.060	0.000	0.000	0.000	0.000
335	A	341	VAL	0	-0.035	-0.019	26.269	0.155	0.155	0.000	0.000	0.000	0.000
336	A	342	CYS	0	-0.068	-0.025	29.764	0.530	0.530	0.000	0.000	0.000	0.000
337	A	343	ALA	0	0.065	0.034	27.020	0.272	0.272	0.000	0.000	0.000	0.000
338	A	344	ASN	0	-0.008	-0.005	27.635	-0.425	-0.425	0.000	0.000	0.000	0.000
339	A	345	LEU	0	0.002	-0.001	29.087	0.298	0.298	0.000	0.000	0.000	0.000
340	A	346	GLU	-1	-0.811	-0.907	32.193	-17.471	-17.471	0.000	0.000	0.000	0.000
341	A	347	VAL	0	-0.004	0.000	28.374	0.219	0.219	0.000	0.000	0.000	0.000
342	A	348	MET	0	-0.076	-0.039	30.520	0.360	0.360	0.000	0.000	0.000	0.000
343	A	349	MET	0	-0.047	-0.008	33.406	0.538	0.538	0.000	0.000	0.000	0.000
344	A	350	GLU	-1	-0.849	-0.907	32.421	-18.209	-18.209	0.000	0.000	0.000	0.000
345	A	351	GLU	-1	-0.901	-0.947	30.995	-19.367	-19.367	0.000	0.000	0.000	0.000
346	A	352	ASN	0	-0.034	-0.017	34.497	0.287	0.287	0.000	0.000	0.000	0.000
347	A	353	LEU	0	0.011	-0.006	30.811	0.120	0.120	0.000	0.000	0.000	0.000
348	A	354	VAL	0	0.016	0.025	35.294	-0.078	-0.078	0.000	0.000	0.000	0.000
349	A	355	GLU	-1	-0.821	-0.910	38.312	-14.463	-14.463	0.000	0.000	0.000	0.000
350	A	356	GLN	0	-0.033	-0.014	33.245	-0.276	-0.276	0.000	0.000	0.000	0.000
351	A	357	ALA	0	0.045	0.025	35.778	-0.076	-0.076	0.000	0.000	0.000	0.000
352	A	358	LYS	1	0.805	0.897	37.004	14.349	14.349	0.000	0.000	0.000	0.000
353	A	359	ASN	0	0.000	-0.003	39.821	0.360	0.360	0.000	0.000	0.000	0.000
354	A	360	SER	0	-0.038	-0.025	35.866	-0.083	-0.083	0.000	0.000	0.000	0.000
355	A	361	GLY	0	0.016	0.007	37.943	-0.095	-0.095	0.000	0.000	0.000	0.000
356	A	362	GLU	-1	-0.874	-0.929	39.715	-14.115	-14.115	0.000	0.000	0.000	0.000
357	A	363	TYR	0	-0.066	-0.047	36.768	0.334	0.334	0.000	0.000	0.000	0.000
358	A	364	ILE	0	0.024	0.012	35.240	0.038	0.038	0.000	0.000	0.000	0.000
359	A	365	ARG	1	0.874	0.939	39.272	14.000	14.000	0.000	0.000	0.000	0.000
360	A	366	SER	0	0.005	0.001	42.444	0.112	0.112	0.000	0.000	0.000	0.000
361	A	367	LYS	1	0.828	0.897	37.094	16.817	16.817	0.000	0.000	0.000	0.000
362	A	368	LEU	0	0.007	-0.008	38.583	-0.061	-0.061	0.000	0.000	0.000	0.000
363	A	369	GLU	-1	-0.924	-0.958	41.976	-13.400	-13.400	0.000	0.000	0.000	0.000
364	A	370	LEU	0	0.020	0.019	42.927	0.070	0.070	0.000	0.000	0.000	0.000
365	A	371	LEU	0	-0.036	-0.020	37.620	0.008	0.008	0.000	0.000	0.000	0.000
366	A	372	GLN	0	-0.036	-0.014	42.275	-0.020	-0.020	0.000	0.000	0.000	0.000
367	A	373	GLU	-1	-0.960	-0.978	45.289	-12.999	-12.999	0.000	0.000	0.000	0.000
368	A	374	LYS	1	0.804	0.895	39.852	15.777	15.777	0.000	0.000	0.000	0.000
369	A	375	HIS	1	0.750	0.848	39.631	15.611	15.611	0.000	0.000	0.000	0.000
370	A	376	LYS	1	0.965	0.980	44.117	13.473	13.473	0.000	0.000	0.000	0.000
371	A	377	SER	0	-0.002	-0.034	42.522	0.170	0.170	0.000	0.000	0.000	0.000
372	A	378	ILE	0	-0.006	0.013	40.917	-0.147	-0.147	0.000	0.000	0.000	0.000
373	A	379	GLY	0	-0.024	-0.008	44.413	0.339	0.339	0.000	0.000	0.000	0.000
374	A	380	ASN	0	-0.011	-0.015	45.930	0.446	0.446	0.000	0.000	0.000	0.000
375	A	381	PHE	0	-0.006	-0.001	42.502	-0.483	-0.483	0.000	0.000	0.000	0.000
376	A	382	ASP	-1	-0.811	-0.885	43.094	-13.512	-13.512	0.000	0.000	0.000	0.000
377	A	383	GLY	0	-0.013	-0.031	41.209	-0.490	-0.490	0.000	0.000	0.000	0.000
378	A	384	TYR	0	0.001	-0.013	40.633	0.294	0.294	0.000	0.000	0.000	0.000
379	A	385	GLY	0	0.013	0.021	38.496	-0.321	-0.321	0.000	0.000	0.000	0.000
380	A	386	LEU	0	-0.044	-0.004	32.772	-0.065	-0.065	0.000	0.000	0.000	0.000
381	A	387	LEU	0	-0.008	-0.010	34.358	-0.673	-0.673	0.000	0.000	0.000	0.000
382	A	388	TRP	0	-0.020	0.003	36.686	0.665	0.665	0.000	0.000	0.000	0.000
383	A	389	ILE	0	-0.020	-0.001	37.548	-0.479	-0.479	0.000	0.000	0.000	0.000
384	A	390	VAL	0	0.041	0.009	38.898	0.279	0.279	0.000	0.000	0.000	0.000
385	A	391	ASP	-1	-0.842	-0.882	40.803	-14.848	-14.848	0.000	0.000	0.000	0.000
386	A	392	ILE	0	-0.015	-0.011	39.215	0.230	0.230	0.000	0.000	0.000	0.000
387	A	393	VAL	0	-0.042	-0.033	42.714	0.122	0.122	0.000	0.000	0.000	0.000
388	A	394	ASN	0	0.045	0.005	44.776	-0.173	-0.173	0.000	0.000	0.000	0.000
389	A	395	ALA	0	0.030	0.006	45.616	0.326	0.326	0.000	0.000	0.000	0.000
390	A	396	LYS	1	0.906	0.961	47.380	13.345	13.345	0.000	0.000	0.000	0.000
391	A	397	THR	0	-0.006	-0.016	49.922	0.176	0.176	0.000	0.000	0.000	0.000
392	A	398	LYS	1	0.849	0.925	49.142	13.015	13.015	0.000	0.000	0.000	0.000
393	A	399	THR	0	0.027	0.030	49.835	-0.033	-0.033	0.000	0.000	0.000	0.000
394	A	400	PRO	0	0.013	0.008	45.773	-0.188	-0.188	0.000	0.000	0.000	0.000
395	A	401	TYR	0	0.049	0.033	42.658	0.237	0.237	0.000	0.000	0.000	0.000
396	A	402	VAL	0	0.013	0.014	40.659	0.193	0.193	0.000	0.000	0.000	0.000
397	A	403	LYS	1	0.990	0.990	44.092	12.392	12.392	0.000	0.000	0.000	0.000
398	A	404	LEU	0	-0.023	-0.022	45.056	0.242	0.242	0.000	0.000	0.000	0.000
399	A	405	ASP	-1	-0.774	-0.858	44.027	-14.447	-14.447	0.000	0.000	0.000	0.000
400	A	406	ARG	1	0.805	0.864	42.547	14.302	14.302	0.000	0.000	0.000	0.000
401	A	407	ASN	0	-0.046	0.001	43.276	-0.263	-0.263	0.000	0.000	0.000	0.000
402	A	408	PHE	0	0.020	0.006	37.068	0.252	0.252	0.000	0.000	0.000	0.000
403	A	409	ARG	1	0.757	0.849	39.692	15.755	15.755	0.000	0.000	0.000	0.000
404	A	410	HIS	0	0.037	0.012	34.362	0.201	0.201	0.000	0.000	0.000	0.000
405	A	411	GLY	0	0.028	0.030	35.502	-0.338	-0.338	0.000	0.000	0.000	0.000
406	A	412	MET	0	-0.034	-0.008	37.781	0.119	0.119	0.000	0.000	0.000	0.000
407	A	413	ASN	0	0.052	0.018	34.973	-0.670	-0.670	0.000	0.000	0.000	0.000
408	A	414	PRO	0	0.056	0.026	31.612	0.412	0.412	0.000	0.000	0.000	0.000
409	A	415	ASN	0	0.009	-0.004	33.411	0.355	0.355	0.000	0.000	0.000	0.000
410	A	416	GLN	0	0.030	0.017	34.853	0.517	0.517	0.000	0.000	0.000	0.000
411	A	417	ILE	0	-0.082	-0.018	35.612	0.491	0.491	0.000	0.000	0.000	0.000
412	A	418	PRO	0	0.039	0.025	36.038	-0.461	-0.461	0.000	0.000	0.000	0.000
413	A	419	THR	0	-0.040	-0.037	35.125	-0.397	-0.397	0.000	0.000	0.000	0.000
414	A	420	GLN	0	-0.024	-0.006	30.658	-1.028	-1.028	0.000	0.000	0.000	0.000
415	A	421	ILE	0	0.016	0.016	31.514	-0.621	-0.621	0.000	0.000	0.000	0.000
416	A	422	ILE	0	-0.013	-0.019	32.609	-0.272	-0.272	0.000	0.000	0.000	0.000
417	A	423	MET	0	-0.027	-0.005	26.967	-0.702	-0.702	0.000	0.000	0.000	0.000
418	A	424	GLU	-1	-0.910	-0.963	26.846	-23.414	-23.414	0.000	0.000	0.000	0.000
419	A	425	LYS	1	0.818	0.899	27.536	19.116	19.116	0.000	0.000	0.000	0.000
420	A	426	ALA	0	0.002	0.002	28.936	-0.155	-0.155	0.000	0.000	0.000	0.000
421	A	427	LEU	0	0.012	0.012	21.539	-0.815	-0.815	0.000	0.000	0.000	0.000
422	A	428	GLU	-1	-0.814	-0.872	23.889	-21.926	-21.926	0.000	0.000	0.000	0.000
423	A	429	LYS	1	0.807	0.908	25.343	19.733	19.733	0.000	0.000	0.000	0.000
424	A	430	GLY	0	-0.014	-0.005	22.621	-0.149	-0.149	0.000	0.000	0.000	0.000
425	A	431	VAL	0	-0.077	-0.049	23.471	-0.479	-0.479	0.000	0.000	0.000	0.000
426	A	432	LEU	0	0.004	0.012	21.921	0.060	0.060	0.000	0.000	0.000	0.000
427	A	433	ILE	0	0.015	-0.006	26.212	0.277	0.277	0.000	0.000	0.000	0.000
428	A	434	GLY	0	0.104	0.034	30.029	-0.055	-0.055	0.000	0.000	0.000	0.000
429	A	435	GLY	0	0.007	0.005	32.610	0.414	0.414	0.000	0.000	0.000	0.000
430	A	436	ALA	0	-0.044	-0.003	33.641	-0.333	-0.333	0.000	0.000	0.000	0.000
431	A	437	MET	0	-0.028	0.006	34.719	0.338	0.338	0.000	0.000	0.000	0.000
432	A	438	PRO	0	0.004	0.004	37.743	-0.233	-0.233	0.000	0.000	0.000	0.000
433	A	439	ASN	0	0.009	-0.035	39.161	-0.131	-0.131	0.000	0.000	0.000	0.000
434	A	440	THR	0	-0.035	-0.017	40.125	0.124	0.124	0.000	0.000	0.000	0.000
435	A	441	MET	0	-0.007	0.002	34.196	-0.318	-0.318	0.000	0.000	0.000	0.000
436	A	442	ARG	1	0.834	0.893	31.953	19.374	19.374	0.000	0.000	0.000	0.000
437	A	443	ILE	0	-0.002	0.006	33.000	-0.678	-0.678	0.000	0.000	0.000	0.000
438	A	444	GLY	0	0.015	-0.009	31.800	0.614	0.614	0.000	0.000	0.000	0.000
439	A	445	ALA	0	-0.006	0.006	28.903	-0.708	-0.708	0.000	0.000	0.000	0.000
440	A	446	SER	0	0.035	-0.022	26.474	0.218	0.218	0.000	0.000	0.000	0.000
441	A	447	LEU	0	-0.077	-0.046	28.991	0.404	0.404	0.000	0.000	0.000	0.000
442	A	448	ASN	0	-0.057	-0.027	27.567	0.367	0.367	0.000	0.000	0.000	0.000
443	A	449	VAL	0	-0.020	0.011	28.600	-0.452	-0.452	0.000	0.000	0.000	0.000
444	A	450	SER	0	-0.040	-0.032	28.504	0.954	0.954	0.000	0.000	0.000	0.000
445	A	451	ARG	1	0.928	0.936	30.755	16.907	16.907	0.000	0.000	0.000	0.000
446	A	452	GLY	0	0.054	0.037	31.219	0.180	0.180	0.000	0.000	0.000	0.000
447	A	453	ASP	-1	-0.789	-0.870	26.740	-23.729	-23.729	0.000	0.000	0.000	0.000
448	A	454	ILE	0	0.023	0.008	29.595	0.003	0.003	0.000	0.000	0.000	0.000
449	A	455	ASP	-1	-0.845	-0.892	32.874	-17.304	-17.304	0.000	0.000	0.000	0.000
450	A	456	LYS	1	0.903	0.962	23.552	25.297	25.297	0.000	0.000	0.000	0.000
451	A	457	ALA	0	0.002	-0.001	30.086	-0.087	-0.087	0.000	0.000	0.000	0.000
452	A	458	MET	0	-0.043	-0.020	31.039	0.473	0.473	0.000	0.000	0.000	0.000
453	A	459	ASP	-1	-0.818	-0.905	31.290	-19.064	-19.064	0.000	0.000	0.000	0.000
454	A	460	ALA	0	-0.017	-0.009	29.413	0.152	0.152	0.000	0.000	0.000	0.000
455	A	461	LEU	0	0.010	0.004	31.346	0.095	0.095	0.000	0.000	0.000	0.000
456	A	462	ASP	-1	-0.808	-0.873	34.266	-15.730	-15.730	0.000	0.000	0.000	0.000
457	A	463	TYR	0	-0.041	-0.044	30.120	0.589	0.589	0.000	0.000	0.000	0.000
458	A	464	ALA	0	-0.007	-0.002	32.502	0.184	0.184	0.000	0.000	0.000	0.000
459	A	465	LEU	0	-0.020	-0.014	34.293	0.292	0.292	0.000	0.000	0.000	0.000
460	A	466	ASP	-1	-0.896	-0.949	37.313	-15.439	-15.439	0.000	0.000	0.000	0.000
461	A	467	TYR	0	-0.023	0.000	34.315	0.107	0.107	0.000	0.000	0.000	0.000
462	A	468	LEU	0	0.003	0.019	37.031	0.279	0.279	0.000	0.000	0.000	0.000
463	A	469	GLU	-1	-0.778	-0.865	38.676	-14.179	-14.179	0.000	0.000	0.000	0.000
464	A	470	SER	0	-0.059	-0.037	38.905	0.374	0.374	0.000	0.000	0.000	0.000
465	A	471	GLY	0	-0.041	-0.015	40.947	0.304	0.304	0.000	0.000	0.000	0.000
466	A	472	GLU	-1	-0.954	-0.983	38.020	-15.831	-15.831	0.000	0.000	0.000	0.000
467	A	473	TRP	0	-0.091	-0.054	36.153	-0.276	-0.276	0.000	0.000	0.000	0.000
468	A	474	GLN	-1	-1.014	-0.992	37.411	-15.190	-15.190	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)