FMO DATABASE

FMODB ID: JV229

Calculation Name: 2AY4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | 3-(p-tolyl)propionic acid

Ligand 3-letter code: PLP | PPT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AY4

Chain ID: A

ChEMBL ID:

UniProt ID: P95468

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	394
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6425890.830935
FMO2-HF: Nuclear repulsion	6273844.300461
FMO2-HF: Total energy	-152046.530474
FMO2-MP2: Total energy	-152482.375058

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:5:MET)

Summations of interaction energy for fragment #1(A:5:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.895	-4.549	0.041	-1.828	-2.559	-0.006

Interaction energy analysis for fragmet #1(A:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.893 / q_NPA : 0.936

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	7	GLY	0	0.041	0.029	3.345	7.408	10.013	-0.011	-1.152	-1.442	-0.003
4	A	8	ASN	0	-0.017	-0.010	3.436	-2.035	-0.551	0.053	-0.647	-0.891	-0.003
5	A	9	LEU	0	-0.036	-0.009	4.482	4.645	4.902	-0.001	-0.029	-0.226	0.000
6	A	10	LYS	1	0.981	0.993	7.224	26.859	26.859	0.000	0.000	0.000	0.000
7	A	11	PRO	0	0.011	0.011	10.795	0.032	0.032	0.000	0.000	0.000	0.000
8	A	12	GLN	0	0.002	-0.001	11.856	2.029	2.029	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.007	0.004	15.236	0.184	0.184	0.000	0.000	0.000	0.000
10	A	14	PRO	0	0.015	0.000	18.801	0.063	0.063	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.850	-0.918	20.344	-13.497	-13.497	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.931	0.982	22.757	11.549	11.549	0.000	0.000	0.000	0.000
13	A	17	ILE	0	0.037	-0.005	25.761	0.295	0.295	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.009	-0.006	23.405	0.371	0.371	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.026	-0.012	26.930	0.173	0.173	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.036	0.027	28.589	0.235	0.235	0.000	0.000	0.000	0.000
17	A	21	MET	0	0.037	0.016	28.638	0.329	0.329	0.000	0.000	0.000	0.000
18	A	22	GLY	0	-0.051	-0.010	30.657	0.142	0.142	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.886	-0.942	31.503	-9.283	-9.283	0.000	0.000	0.000	0.000
20	A	24	PHE	0	0.043	0.031	34.398	0.169	0.169	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.883	0.925	29.208	10.432	10.432	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.005	-0.001	34.914	0.170	0.170	0.000	0.000	0.000	0.000
23	A	27	ASP	-1	-0.757	-0.812	36.883	-7.580	-7.580	0.000	0.000	0.000	0.000
24	A	28	PRO	0	0.005	0.007	40.095	0.057	0.057	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.741	0.834	42.480	7.584	7.584	0.000	0.000	0.000	0.000
26	A	30	GLN	0	0.012	-0.003	44.661	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.002	0.005	46.739	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.804	0.911	39.392	8.062	8.062	0.000	0.000	0.000	0.000
29	A	33	ILE	0	0.021	0.005	43.300	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.877	-0.941	36.632	-8.691	-8.691	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.011	0.017	39.837	0.064	0.064	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.021	-0.005	35.608	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.041	-0.024	34.363	-0.276	-0.276	0.000	0.000	0.000	0.000
34	A	38	GLY	0	-0.004	-0.003	32.494	0.135	0.135	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.056	-0.022	32.892	-0.093	-0.093	0.000	0.000	0.000	0.000
36	A	40	TYR	0	0.098	0.042	35.497	0.059	0.059	0.000	0.000	0.000	0.000
37	A	41	LYS	1	0.801	0.901	36.890	7.974	7.974	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.708	-0.831	41.135	-6.874	-6.874	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.030	0.003	44.678	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.077	-0.045	45.527	0.048	0.048	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.025	0.024	42.367	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	46	HIS	0	-0.056	-0.037	40.360	-0.414	-0.414	0.000	0.000	0.000	0.000
43	A	47	THR	0	-0.034	-0.035	36.118	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.013	0.006	38.482	-0.191	-0.191	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.011	-0.003	37.599	-0.112	-0.112	0.000	0.000	0.000	0.000
46	A	50	MET	0	-0.003	0.016	40.283	0.086	0.086	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.836	0.890	42.824	6.193	6.193	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.036	0.013	45.068	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.014	-0.005	38.667	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	54	HIS	0	0.016	0.006	41.543	-0.153	-0.153	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.016	-0.007	42.772	0.013	0.013	0.000	0.000	0.000	0.000
52	A	56	ALA	0	-0.005	-0.005	41.629	0.051	0.051	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.856	-0.936	36.938	-8.072	-8.072	0.000	0.000	0.000	0.000
54	A	58	GLN	0	-0.028	-0.003	40.735	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.916	0.955	43.869	6.261	6.261	0.000	0.000	0.000	0.000
56	A	60	MET	0	-0.041	0.010	36.418	0.035	0.035	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.059	-0.019	39.250	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.961	-0.976	41.292	-6.349	-6.349	0.000	0.000	0.000	0.000
59	A	63	THR	0	-0.087	-0.062	43.110	0.090	0.090	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.855	-0.932	37.276	-7.510	-7.510	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.001	-0.003	40.174	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.035	-0.023	35.826	-0.114	-0.114	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.952	0.971	31.550	8.763	8.763	0.000	0.000	0.000	0.000
64	A	69	THR	0	-0.017	-0.002	30.999	-0.222	-0.222	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.033	-0.013	24.266	0.068	0.068	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.051	0.038	30.014	0.233	0.233	0.000	0.000	0.000	0.000
67	A	72	GLY	0	0.018	0.003	30.915	-0.140	-0.140	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.035	-0.018	25.420	-0.179	-0.179	0.000	0.000	0.000	0.000
69	A	74	SER	0	0.017	-0.005	27.967	-0.319	-0.319	0.000	0.000	0.000	0.000
70	A	75	GLY	0	0.030	0.016	30.501	0.071	0.071	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.798	-0.911	32.060	-8.267	-8.267	0.000	0.000	0.000	0.000
72	A	77	PRO	0	-0.008	-0.012	35.628	0.022	0.022	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.858	-0.901	38.481	-6.910	-6.910	0.000	0.000	0.000	0.000
74	A	79	PHE	0	0.046	0.007	33.236	0.066	0.066	0.000	0.000	0.000	0.000
75	A	80	GLN	0	-0.005	-0.012	34.679	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.929	0.987	37.266	6.737	6.737	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.001	0.002	40.486	0.091	0.091	0.000	0.000	0.000	0.000
78	A	83	MET	0	-0.018	-0.012	36.157	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.048	0.022	39.364	0.028	0.028	0.000	0.000	0.000	0.000
80	A	85	GLU	-1	-0.892	-0.964	41.009	-6.379	-6.379	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.061	-0.014	40.655	0.110	0.110	0.000	0.000	0.000	0.000
82	A	87	ILE	0	0.025	0.008	37.536	0.038	0.038	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.032	-0.020	41.172	0.056	0.056	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.043	0.041	44.388	0.132	0.132	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.919	-0.974	47.351	-5.842	-5.842	0.000	0.000	0.000	0.000
86	A	91	GLY	0	-0.038	-0.007	47.840	0.050	0.050	0.000	0.000	0.000	0.000
87	A	95	LEU	0	-0.025	-0.011	42.062	-0.082	-0.082	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.940	0.970	44.227	6.329	6.329	0.000	0.000	0.000	0.000
89	A	97	SER	0	0.007	0.000	42.435	-0.130	-0.130	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.904	-0.947	41.903	-6.552	-6.552	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.023	-0.013	41.512	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	100	THR	0	-0.009	-0.011	38.495	-0.123	-0.123	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.013	0.021	34.190	0.014	0.014	0.000	0.000	0.000	0.000
94	A	102	THR	0	-0.040	-0.022	34.424	0.017	0.017	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.004	0.013	26.600	-0.083	-0.083	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.026	0.023	30.524	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.002	-0.009	26.389	-0.247	-0.247	0.000	0.000	0.000	0.000
98	A	106	VAL	0	0.028	0.017	22.496	0.215	0.215	0.000	0.000	0.000	0.000
99	A	107	GLY	0	-0.034	-0.017	25.352	-0.258	-0.258	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.053	0.020	27.720	-0.072	-0.072	0.000	0.000	0.000	0.000
101	A	109	THR	0	-0.012	-0.018	23.238	0.107	0.107	0.000	0.000	0.000	0.000
102	A	110	GLY	0	0.008	0.017	23.659	-0.338	-0.338	0.000	0.000	0.000	0.000
103	A	111	ALA	0	0.004	0.017	24.710	-0.099	-0.099	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.019	0.000	26.228	0.014	0.014	0.000	0.000	0.000	0.000
105	A	113	ARG	1	0.818	0.903	16.421	14.077	14.077	0.000	0.000	0.000	0.000
106	A	114	GLN	0	0.002	-0.007	22.529	-0.297	-0.297	0.000	0.000	0.000	0.000
107	A	115	ALA	0	0.024	0.012	25.007	0.134	0.134	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.018	-0.005	24.038	0.117	0.117	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.798	-0.880	19.394	-13.442	-13.442	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.001	-0.003	23.696	0.059	0.059	0.000	0.000	0.000	0.000
111	A	119	ALA	0	0.016	0.009	27.138	0.194	0.194	0.000	0.000	0.000	0.000
112	A	120	ARG	1	0.835	0.910	18.342	13.318	13.318	0.000	0.000	0.000	0.000
113	A	121	MET	0	-0.093	-0.047	24.295	-0.082	-0.082	0.000	0.000	0.000	0.000
114	A	122	ALA	0	-0.020	0.007	26.425	0.179	0.179	0.000	0.000	0.000	0.000
115	A	123	ASN	0	-0.034	-0.031	29.046	0.206	0.206	0.000	0.000	0.000	0.000
116	A	124	PRO	0	0.002	-0.001	26.144	-0.253	-0.253	0.000	0.000	0.000	0.000
117	A	125	ASP	-1	-0.949	-0.969	26.477	-9.994	-9.994	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.066	-0.018	26.920	0.206	0.206	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.795	0.882	27.900	8.291	8.291	0.000	0.000	0.000	0.000
120	A	133	VAL	0	-0.009	-0.014	27.547	0.174	0.174	0.000	0.000	0.000	0.000
121	A	134	PHE	0	-0.016	0.001	30.360	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.027	-0.024	29.736	0.029	0.029	0.000	0.000	0.000	0.000
123	A	136	SER	0	0.051	0.024	33.090	0.098	0.098	0.000	0.000	0.000	0.000
124	A	137	ASP	-1	-0.933	-0.941	34.442	-8.595	-8.595	0.000	0.000	0.000	0.000
125	A	138	PRO	0	-0.017	-0.010	34.319	0.219	0.219	0.000	0.000	0.000	0.000
126	A	139	THR	0	0.059	0.015	30.361	0.277	0.277	0.000	0.000	0.000	0.000
127	A	140	TRP	0	-0.007	-0.003	26.873	-0.151	-0.151	0.000	0.000	0.000	0.000
128	A	141	PRO	0	0.047	0.006	27.044	-0.203	-0.203	0.000	0.000	0.000	0.000
129	A	142	ASN	0	-0.012	-0.001	23.624	-0.113	-0.113	0.000	0.000	0.000	0.000
130	A	143	HIS	0	0.011	0.014	24.153	-0.370	-0.370	0.000	0.000	0.000	0.000
131	A	144	VAL	0	0.091	0.038	25.021	-0.257	-0.257	0.000	0.000	0.000	0.000
132	A	145	SER	0	-0.067	-0.036	21.129	-0.473	-0.473	0.000	0.000	0.000	0.000
133	A	146	ILE	0	-0.021	-0.012	20.322	-0.702	-0.702	0.000	0.000	0.000	0.000
134	A	147	MET	0	0.008	0.013	20.617	-0.318	-0.318	0.000	0.000	0.000	0.000
135	A	148	ASN	0	0.025	0.010	20.646	0.006	0.006	0.000	0.000	0.000	0.000
136	A	149	PHE	0	-0.072	-0.026	12.839	-0.600	-0.600	0.000	0.000	0.000	0.000
137	A	150	MET	0	-0.073	-0.027	16.584	-0.553	-0.553	0.000	0.000	0.000	0.000
138	A	151	GLY	0	-0.002	0.012	19.007	0.035	0.035	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.001	-0.005	20.349	0.308	0.308	0.000	0.000	0.000	0.000
140	A	154	PRO	0	-0.011	-0.010	23.871	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	155	VAL	0	0.015	0.017	25.758	0.304	0.304	0.000	0.000	0.000	0.000
142	A	156	GLN	0	-0.030	-0.007	28.457	0.240	0.240	0.000	0.000	0.000	0.000
143	A	157	THR	0	-0.025	-0.017	32.225	-0.110	-0.110	0.000	0.000	0.000	0.000
144	A	158	TYR	0	-0.039	-0.032	34.347	0.201	0.201	0.000	0.000	0.000	0.000
145	A	159	ARG	1	0.841	0.890	37.898	6.972	6.972	0.000	0.000	0.000	0.000
146	A	160	TYR	0	-0.042	-0.051	39.083	0.064	0.064	0.000	0.000	0.000	0.000
147	A	161	PHE	0	-0.010	-0.018	40.288	0.132	0.132	0.000	0.000	0.000	0.000
148	A	162	ASP	-1	-0.810	-0.884	41.947	-6.584	-6.584	0.000	0.000	0.000	0.000
149	A	163	ALA	0	-0.027	-0.030	42.807	0.022	0.022	0.000	0.000	0.000	0.000
150	A	164	GLU	-1	-0.949	-0.952	44.612	-6.246	-6.246	0.000	0.000	0.000	0.000
151	A	165	THR	0	-0.004	-0.027	48.445	0.047	0.047	0.000	0.000	0.000	0.000
152	A	166	ARG	1	0.817	0.914	45.538	6.618	6.618	0.000	0.000	0.000	0.000
153	A	167	GLY	0	0.057	0.034	46.204	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	168	VAL	0	-0.028	-0.030	43.665	-0.172	-0.172	0.000	0.000	0.000	0.000
155	A	169	ASP	-1	-0.799	-0.899	44.118	-6.607	-6.607	0.000	0.000	0.000	0.000
156	A	170	PHE	0	-0.004	-0.016	44.930	-0.122	-0.122	0.000	0.000	0.000	0.000
157	A	171	GLU	-1	-0.830	-0.911	46.841	-6.047	-6.047	0.000	0.000	0.000	0.000
158	A	172	GLY	0	-0.024	-0.017	44.611	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	173	MET	0	-0.033	0.000	40.419	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	174	LYS	1	0.784	0.881	42.748	5.986	5.986	0.000	0.000	0.000	0.000
161	A	175	ALA	0	-0.057	-0.024	44.971	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	176	ASP	-1	-0.774	-0.860	39.660	-7.456	-7.456	0.000	0.000	0.000	0.000
163	A	177	LEU	0	-0.008	-0.013	38.200	-0.171	-0.171	0.000	0.000	0.000	0.000
164	A	178	ALA	0	-0.035	-0.004	40.865	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	179	ALA	0	-0.041	-0.013	39.488	0.053	0.053	0.000	0.000	0.000	0.000
166	A	180	ALA	0	-0.023	-0.002	37.646	-0.219	-0.219	0.000	0.000	0.000	0.000
167	A	181	LYS	1	0.927	0.941	36.896	7.563	7.563	0.000	0.000	0.000	0.000
168	A	182	LYS	1	0.989	0.992	37.541	7.081	7.081	0.000	0.000	0.000	0.000
169	A	183	GLY	0	-0.002	0.007	35.137	-0.087	-0.087	0.000	0.000	0.000	0.000
170	A	184	ASP	-1	-0.744	-0.834	32.985	-8.835	-8.835	0.000	0.000	0.000	0.000
171	A	185	MET	0	-0.022	-0.003	29.822	0.065	0.065	0.000	0.000	0.000	0.000
172	A	186	VAL	0	0.003	0.002	33.209	-0.091	-0.091	0.000	0.000	0.000	0.000
173	A	187	LEU	0	-0.006	0.007	29.876	0.021	0.021	0.000	0.000	0.000	0.000
174	A	188	LEU	0	-0.008	0.009	33.835	0.109	0.109	0.000	0.000	0.000	0.000
175	A	189	HIS	0	-0.040	-0.032	33.700	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	190	GLY	0	0.021	0.004	37.217	0.172	0.172	0.000	0.000	0.000	0.000
177	A	191	CYS	0	-0.029	0.009	39.506	0.136	0.136	0.000	0.000	0.000	0.000
178	A	192	CYS	0	-0.051	-0.028	39.373	-0.164	-0.164	0.000	0.000	0.000	0.000
179	A	193	HIS	1	0.856	0.938	36.630	7.781	7.781	0.000	0.000	0.000	0.000
180	A	194	ASN	0	0.005	0.015	32.388	0.092	0.092	0.000	0.000	0.000	0.000
181	A	195	PRO	0	-0.031	-0.039	34.066	-0.120	-0.120	0.000	0.000	0.000	0.000
182	A	196	THR	0	0.023	-0.007	36.367	0.068	0.068	0.000	0.000	0.000	0.000
183	A	197	GLY	0	0.082	0.071	39.827	0.136	0.136	0.000	0.000	0.000	0.000
184	A	198	ALA	0	0.010	0.016	42.236	0.161	0.161	0.000	0.000	0.000	0.000
185	A	199	ASN	0	-0.012	-0.007	42.313	-0.315	-0.315	0.000	0.000	0.000	0.000
186	A	200	LEU	0	0.041	0.036	43.196	0.093	0.093	0.000	0.000	0.000	0.000
187	A	201	THR	0	0.056	0.021	46.156	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	202	LEU	0	0.021	-0.005	48.611	-0.092	-0.092	0.000	0.000	0.000	0.000
189	A	203	ASP	-1	-0.891	-0.943	50.116	-5.655	-5.655	0.000	0.000	0.000	0.000
190	A	204	GLN	0	0.042	0.030	47.563	-0.093	-0.093	0.000	0.000	0.000	0.000
191	A	205	TRP	0	0.020	0.004	40.389	-0.140	-0.140	0.000	0.000	0.000	0.000
192	A	206	ALA	0	-0.015	0.002	46.730	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	207	GLU	-1	-0.850	-0.926	49.103	-5.981	-5.981	0.000	0.000	0.000	0.000
194	A	208	ILE	0	-0.008	-0.016	42.300	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	209	ALA	0	0.000	-0.004	44.444	-0.105	-0.105	0.000	0.000	0.000	0.000
196	A	210	SER	0	0.029	0.010	45.722	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	211	ILE	0	-0.041	-0.017	42.983	0.020	0.020	0.000	0.000	0.000	0.000
198	A	212	LEU	0	-0.011	0.012	39.504	-0.102	-0.102	0.000	0.000	0.000	0.000
199	A	213	GLU	-1	-0.928	-0.968	42.817	-6.218	-6.218	0.000	0.000	0.000	0.000
200	A	214	LYS	1	0.886	0.950	45.590	6.246	6.246	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.060	-0.044	41.020	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	216	GLY	0	-0.006	-0.001	41.381	-0.085	-0.085	0.000	0.000	0.000	0.000
203	A	217	ALA	0	-0.022	-0.007	37.262	-0.179	-0.179	0.000	0.000	0.000	0.000
204	A	218	LEU	0	0.016	0.005	32.884	0.130	0.130	0.000	0.000	0.000	0.000
205	A	219	PRO	0	-0.003	0.005	35.301	-0.216	-0.216	0.000	0.000	0.000	0.000
206	A	220	LEU	0	-0.005	-0.004	29.706	-0.086	-0.086	0.000	0.000	0.000	0.000
207	A	221	ILE	0	0.000	-0.009	34.078	0.048	0.048	0.000	0.000	0.000	0.000
208	A	222	ASP	-1	-0.844	-0.918	31.433	-9.255	-9.255	0.000	0.000	0.000	0.000
209	A	223	LEU	0	0.033	0.008	33.926	0.224	0.224	0.000	0.000	0.000	0.000
210	A	224	ALA	0	-0.042	-0.035	32.822	0.005	0.005	0.000	0.000	0.000	0.000
211	A	225	TYR	0	-0.002	-0.023	34.664	-0.223	-0.223	0.000	0.000	0.000	0.000
212	A	226	GLN	0	0.002	-0.009	38.386	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	227	GLY	0	0.030	0.002	41.167	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	228	PHE	0	-0.051	-0.033	38.850	0.023	0.023	0.000	0.000	0.000	0.000
215	A	229	GLY	0	0.010	-0.010	43.464	0.001	0.001	0.000	0.000	0.000	0.000
216	A	230	ASP	-1	-0.859	-0.917	45.538	-6.079	-6.079	0.000	0.000	0.000	0.000
217	A	231	GLY	0	0.036	0.021	47.555	0.127	0.127	0.000	0.000	0.000	0.000
218	A	233	LEU	0	-0.018	-0.017	43.922	-0.132	-0.132	0.000	0.000	0.000	0.000
219	A	234	GLU	-1	-0.796	-0.852	45.732	-6.342	-6.342	0.000	0.000	0.000	0.000
220	A	235	GLU	-1	-0.876	-0.941	47.852	-6.054	-6.054	0.000	0.000	0.000	0.000
221	A	236	ASP	-1	-0.769	-0.884	43.207	-6.850	-6.850	0.000	0.000	0.000	0.000
222	A	237	ALA	0	-0.013	-0.005	43.263	-0.186	-0.186	0.000	0.000	0.000	0.000
223	A	238	ALA	0	0.028	0.016	44.445	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	239	GLY	0	0.037	0.011	44.507	0.051	0.051	0.000	0.000	0.000	0.000
225	A	240	THR	0	0.010	-0.013	39.912	-0.042	-0.042	0.000	0.000	0.000	0.000
226	A	241	ARG	1	0.770	0.845	42.494	6.392	6.392	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.029	0.018	45.446	0.089	0.089	0.000	0.000	0.000	0.000
228	A	243	ILE	0	-0.002	-0.015	40.717	0.035	0.035	0.000	0.000	0.000	0.000
229	A	244	ALA	0	-0.009	-0.008	42.475	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	245	SER	0	-0.067	-0.036	43.635	0.091	0.091	0.000	0.000	0.000	0.000
231	A	246	ARG	1	0.869	0.948	46.180	6.110	6.110	0.000	0.000	0.000	0.000
232	A	247	ILE	0	-0.009	0.000	40.928	0.033	0.033	0.000	0.000	0.000	0.000
233	A	248	PRO	0	-0.020	-0.006	42.576	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	249	GLU	-1	-0.945	-0.972	37.550	-7.777	-7.777	0.000	0.000	0.000	0.000
235	A	250	VAL	0	-0.004	-0.009	37.650	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	251	LEU	0	-0.009	0.006	30.759	-0.097	-0.097	0.000	0.000	0.000	0.000
237	A	252	ILE	0	0.014	0.007	34.554	0.043	0.043	0.000	0.000	0.000	0.000
238	A	253	ALA	0	-0.002	-0.001	30.176	-0.131	-0.131	0.000	0.000	0.000	0.000
239	A	254	ALA	0	0.046	0.027	32.081	0.059	0.059	0.000	0.000	0.000	0.000
240	A	255	SER	0	-0.063	-0.055	31.481	-0.333	-0.333	0.000	0.000	0.000	0.000
241	A	256	CYS	0	0.039	0.037	33.114	0.158	0.158	0.000	0.000	0.000	0.000
242	A	257	SER	0	-0.077	-0.042	30.914	-0.052	-0.052	0.000	0.000	0.000	0.000
243	A	258	LYS	1	0.906	0.957	32.118	8.936	8.936	0.000	0.000	0.000	0.000
244	A	259	ASN	0	0.035	0.012	36.174	-0.062	-0.062	0.000	0.000	0.000	0.000
245	A	260	PHE	0	0.076	0.041	37.352	0.165	0.165	0.000	0.000	0.000	0.000
246	A	261	GLY	0	0.049	0.021	37.189	0.019	0.019	0.000	0.000	0.000	0.000
247	A	262	ILE	0	-0.007	0.010	33.713	-0.154	-0.154	0.000	0.000	0.000	0.000
248	A	263	TYR	0	0.018	-0.005	31.161	-0.347	-0.347	0.000	0.000	0.000	0.000
249	A	264	ARG	1	0.915	0.954	28.567	9.151	9.151	0.000	0.000	0.000	0.000
250	A	265	GLU	-1	-0.828	-0.914	28.112	-9.663	-9.663	0.000	0.000	0.000	0.000
251	A	266	ARG	1	0.796	0.904	24.825	10.671	10.671	0.000	0.000	0.000	0.000
252	A	267	THR	0	0.084	0.047	28.052	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	268	GLY	0	-0.003	-0.019	30.444	0.097	0.097	0.000	0.000	0.000	0.000
254	A	269	CYS	0	-0.047	-0.003	31.188	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	270	LEU	0	-0.003	0.013	28.454	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	271	LEU	0	0.015	0.011	31.861	0.087	0.087	0.000	0.000	0.000	0.000
257	A	272	ALA	0	0.027	-0.005	33.141	-0.095	-0.095	0.000	0.000	0.000	0.000
258	A	273	LEU	0	-0.002	0.011	35.251	0.105	0.105	0.000	0.000	0.000	0.000
259	A	274	CYS	0	-0.017	-0.004	37.211	-0.188	-0.188	0.000	0.000	0.000	0.000
260	A	275	ALA	0	0.061	0.024	39.497	0.161	0.161	0.000	0.000	0.000	0.000
261	A	276	ASP	-1	-0.837	-0.891	41.567	-6.816	-6.816	0.000	0.000	0.000	0.000
262	A	277	ALA	0	0.092	0.038	41.096	-0.172	-0.172	0.000	0.000	0.000	0.000
263	A	278	ALA	0	-0.040	-0.010	40.189	-0.136	-0.136	0.000	0.000	0.000	0.000
264	A	279	THR	0	-0.030	-0.056	36.975	-0.271	-0.271	0.000	0.000	0.000	0.000
265	A	280	ARG	1	0.785	0.874	36.342	7.224	7.224	0.000	0.000	0.000	0.000
266	A	281	GLU	-1	-0.838	-0.900	36.020	-7.666	-7.666	0.000	0.000	0.000	0.000
267	A	282	LEU	0	-0.041	-0.018	33.599	-0.267	-0.267	0.000	0.000	0.000	0.000
268	A	283	ALA	0	0.026	0.021	31.952	-0.329	-0.329	0.000	0.000	0.000	0.000
269	A	284	GLN	0	0.021	-0.004	31.279	-0.088	-0.088	0.000	0.000	0.000	0.000
270	A	285	GLY	0	-0.011	-0.006	30.878	-0.213	-0.213	0.000	0.000	0.000	0.000
271	A	286	ALA	0	0.006	0.002	27.654	-0.355	-0.355	0.000	0.000	0.000	0.000
272	A	287	MET	0	-0.020	-0.004	26.523	-0.385	-0.385	0.000	0.000	0.000	0.000
273	A	288	ALA	0	0.002	0.001	26.716	-0.322	-0.322	0.000	0.000	0.000	0.000
274	A	289	PHE	0	-0.048	-0.027	21.616	-0.368	-0.368	0.000	0.000	0.000	0.000
275	A	290	LEU	0	0.054	0.022	22.340	-0.504	-0.504	0.000	0.000	0.000	0.000
276	A	291	ASN	0	0.007	0.012	21.844	-0.742	-0.742	0.000	0.000	0.000	0.000
277	A	292	ARG	1	0.895	0.955	21.898	10.467	10.467	0.000	0.000	0.000	0.000
278	A	293	GLN	0	-0.025	-0.020	18.274	0.087	0.087	0.000	0.000	0.000	0.000
279	A	294	THR	0	-0.042	-0.010	17.272	-0.867	-0.867	0.000	0.000	0.000	0.000
280	A	295	TYR	0	-0.059	-0.059	17.329	-0.671	-0.671	0.000	0.000	0.000	0.000
281	A	296	SER	0	-0.060	-0.007	19.599	0.337	0.337	0.000	0.000	0.000	0.000
282	A	297	PHE	0	0.030	-0.006	22.182	0.323	0.323	0.000	0.000	0.000	0.000
283	A	298	PRO	0	-0.020	0.011	24.314	-0.358	-0.358	0.000	0.000	0.000	0.000
284	A	299	PRO	0	-0.029	-0.029	25.398	0.117	0.117	0.000	0.000	0.000	0.000
285	A	300	PHE	0	0.024	0.021	27.756	0.189	0.189	0.000	0.000	0.000	0.000
286	A	301	HIS	0	-0.055	-0.028	30.960	0.165	0.165	0.000	0.000	0.000	0.000
287	A	302	GLY	0	0.096	0.030	32.110	0.242	0.242	0.000	0.000	0.000	0.000
288	A	303	ALA	0	0.011	0.002	32.477	0.213	0.213	0.000	0.000	0.000	0.000
289	A	304	LYS	1	0.874	0.947	34.351	7.597	7.597	0.000	0.000	0.000	0.000
290	A	305	ILE	0	0.022	0.022	35.884	0.246	0.246	0.000	0.000	0.000	0.000
291	A	306	VAL	0	-0.036	-0.022	36.404	0.205	0.205	0.000	0.000	0.000	0.000
292	A	307	SER	0	-0.055	-0.054	38.512	0.120	0.120	0.000	0.000	0.000	0.000
293	A	308	THR	0	0.021	0.014	40.297	0.232	0.232	0.000	0.000	0.000	0.000
294	A	309	VAL	0	-0.023	-0.018	42.048	0.195	0.195	0.000	0.000	0.000	0.000
295	A	310	LEU	0	-0.058	-0.033	41.123	0.152	0.152	0.000	0.000	0.000	0.000
296	A	311	THR	0	-0.055	-0.035	44.037	0.158	0.158	0.000	0.000	0.000	0.000
297	A	312	THR	0	-0.036	-0.002	46.262	0.173	0.173	0.000	0.000	0.000	0.000
298	A	313	PRO	0	0.011	0.002	48.381	-0.035	-0.035	0.000	0.000	0.000	0.000
299	A	314	GLU	-1	-0.804	-0.916	51.340	-5.913	-5.913	0.000	0.000	0.000	0.000
300	A	315	LEU	0	-0.008	-0.007	45.188	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	316	ARG	1	0.976	0.994	46.352	6.271	6.271	0.000	0.000	0.000	0.000
302	A	317	ALA	0	-0.004	-0.001	48.123	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	318	ASP	-1	-0.820	-0.898	48.815	-6.196	-6.196	0.000	0.000	0.000	0.000
304	A	319	TRP	0	0.002	-0.022	41.951	0.014	0.014	0.000	0.000	0.000	0.000
305	A	320	MET	0	-0.036	-0.016	46.574	-0.060	-0.060	0.000	0.000	0.000	0.000
306	A	321	ALA	0	0.017	0.017	48.197	0.017	0.017	0.000	0.000	0.000	0.000
307	A	322	GLU	-1	-0.860	-0.924	45.593	-6.639	-6.639	0.000	0.000	0.000	0.000
308	A	323	LEU	0	-0.019	-0.011	42.929	-0.064	-0.064	0.000	0.000	0.000	0.000
309	A	324	GLU	-1	-0.762	-0.833	45.983	-6.054	-6.054	0.000	0.000	0.000	0.000
310	A	325	ALA	0	-0.011	-0.005	49.241	0.046	0.046	0.000	0.000	0.000	0.000
311	A	326	VAL	0	-0.030	-0.014	43.398	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	327	ARG	1	0.762	0.857	46.328	6.109	6.109	0.000	0.000	0.000	0.000
313	A	328	SER	0	0.001	-0.023	47.349	0.057	0.057	0.000	0.000	0.000	0.000
314	A	329	GLY	0	-0.033	-0.006	49.458	0.101	0.101	0.000	0.000	0.000	0.000
315	A	330	MET	0	-0.043	-0.038	42.733	-0.086	-0.086	0.000	0.000	0.000	0.000
316	A	331	LEU	0	-0.008	0.011	47.578	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	332	ARG	1	1.013	1.010	50.259	5.628	5.628	0.000	0.000	0.000	0.000
318	A	333	LEU	0	-0.021	-0.002	46.909	0.045	0.045	0.000	0.000	0.000	0.000
319	A	334	ARG	1	0.773	0.863	43.730	6.765	6.765	0.000	0.000	0.000	0.000
320	A	335	GLU	-1	-0.912	-0.962	50.195	-5.589	-5.589	0.000	0.000	0.000	0.000
321	A	336	GLN	0	-0.052	-0.036	53.095	0.021	0.021	0.000	0.000	0.000	0.000
322	A	337	LEU	0	-0.014	-0.005	48.012	0.033	0.033	0.000	0.000	0.000	0.000
323	A	338	ALA	0	-0.002	-0.004	52.158	0.015	0.015	0.000	0.000	0.000	0.000
324	A	339	GLY	0	-0.005	0.004	53.816	0.077	0.077	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-0.870	-0.943	54.256	-5.574	-5.574	0.000	0.000	0.000	0.000
326	A	341	LEU	0	-0.023	-0.022	50.241	0.021	0.021	0.000	0.000	0.000	0.000
327	A	342	ARG	1	0.843	0.934	54.950	5.351	5.351	0.000	0.000	0.000	0.000
328	A	343	ASP	-1	-0.924	-0.971	58.123	-5.107	-5.107	0.000	0.000	0.000	0.000
329	A	344	LEU	0	-0.073	-0.038	55.589	0.059	0.059	0.000	0.000	0.000	0.000
330	A	345	SER	0	-0.059	-0.038	56.539	0.013	0.013	0.000	0.000	0.000	0.000
331	A	346	GLY	0	-0.015	0.008	58.680	0.043	0.043	0.000	0.000	0.000	0.000
332	A	347	SER	0	-0.073	-0.044	57.838	0.033	0.033	0.000	0.000	0.000	0.000
333	A	348	ASP	-1	-0.784	-0.890	57.376	-5.408	-5.408	0.000	0.000	0.000	0.000
334	A	349	ARG	1	0.801	0.873	51.954	5.895	5.895	0.000	0.000	0.000	0.000
335	A	350	PHE	0	0.031	0.008	50.075	-0.120	-0.120	0.000	0.000	0.000	0.000
336	A	351	GLY	0	0.038	0.026	51.925	-0.061	-0.061	0.000	0.000	0.000	0.000
337	A	352	PHE	0	0.067	0.025	46.503	-0.054	-0.054	0.000	0.000	0.000	0.000
338	A	353	VAL	0	-0.029	-0.010	47.904	-0.127	-0.127	0.000	0.000	0.000	0.000
339	A	354	ALA	0	0.023	0.006	48.825	-0.083	-0.083	0.000	0.000	0.000	0.000
340	A	355	GLU	-1	-0.955	-0.958	50.588	-5.841	-5.841	0.000	0.000	0.000	0.000
341	A	356	HIS	0	-0.050	-0.001	44.526	-0.158	-0.158	0.000	0.000	0.000	0.000
342	A	357	ARG	1	0.787	0.885	44.930	6.244	6.244	0.000	0.000	0.000	0.000
343	A	358	GLY	0	0.051	0.014	41.599	-0.181	-0.181	0.000	0.000	0.000	0.000
344	A	359	MET	0	-0.019	-0.007	38.120	0.018	0.018	0.000	0.000	0.000	0.000
345	A	360	PHE	0	-0.088	-0.038	34.728	-0.134	-0.134	0.000	0.000	0.000	0.000
346	A	361	SER	0	0.088	0.023	40.192	0.178	0.178	0.000	0.000	0.000	0.000
347	A	362	ARG	1	0.736	0.884	35.289	8.166	8.166	0.000	0.000	0.000	0.000
348	A	363	LEU	0	0.043	0.010	41.136	0.126	0.126	0.000	0.000	0.000	0.000
349	A	364	GLY	0	0.018	0.025	42.643	0.158	0.158	0.000	0.000	0.000	0.000
350	A	365	ALA	0	0.026	0.027	43.019	0.119	0.119	0.000	0.000	0.000	0.000
351	A	366	THR	0	0.028	0.001	41.659	-0.246	-0.246	0.000	0.000	0.000	0.000
352	A	367	PRO	0	0.011	-0.015	37.214	0.008	0.008	0.000	0.000	0.000	0.000
353	A	368	GLU	-1	-0.958	-0.969	39.349	-7.240	-7.240	0.000	0.000	0.000	0.000
354	A	369	GLN	0	0.040	0.023	41.994	-0.088	-0.088	0.000	0.000	0.000	0.000
355	A	370	VAL	0	0.017	-0.001	38.384	0.035	0.035	0.000	0.000	0.000	0.000
356	A	371	LYS	1	0.764	0.883	37.658	8.148	8.148	0.000	0.000	0.000	0.000
357	A	372	ARG	1	0.956	0.962	40.931	6.753	6.753	0.000	0.000	0.000	0.000
358	A	373	ILE	0	0.034	0.024	43.613	0.075	0.075	0.000	0.000	0.000	0.000
359	A	374	LYS	1	0.884	0.947	36.485	8.742	8.742	0.000	0.000	0.000	0.000
360	A	375	GLU	-1	-0.882	-0.942	41.220	-7.886	-7.886	0.000	0.000	0.000	0.000
361	A	376	GLU	-1	-0.877	-0.924	43.903	-6.577	-6.577	0.000	0.000	0.000	0.000
362	A	377	PHE	0	0.009	-0.002	46.574	0.120	0.120	0.000	0.000	0.000	0.000
363	A	378	GLY	0	-0.026	0.007	43.758	0.038	0.038	0.000	0.000	0.000	0.000
364	A	379	ILE	0	-0.026	-0.013	42.858	-0.090	-0.090	0.000	0.000	0.000	0.000
365	A	380	TYR	0	-0.062	-0.068	36.691	-0.248	-0.248	0.000	0.000	0.000	0.000
366	A	381	MET	0	0.032	0.021	38.084	0.123	0.123	0.000	0.000	0.000	0.000
367	A	382	VAL	0	-0.042	-0.019	32.734	-0.289	-0.289	0.000	0.000	0.000	0.000
368	A	383	GLY	0	0.005	-0.003	34.085	0.190	0.190	0.000	0.000	0.000	0.000
369	A	384	ASP	-1	-0.790	-0.887	34.707	-8.575	-8.575	0.000	0.000	0.000	0.000
370	A	385	SER	0	0.017	0.007	36.592	0.302	0.302	0.000	0.000	0.000	0.000
371	A	386	ARG	1	0.856	0.955	33.092	8.955	8.955	0.000	0.000	0.000	0.000
372	A	387	ILE	0	0.045	0.019	38.217	-0.171	-0.171	0.000	0.000	0.000	0.000
373	A	388	ASN	0	-0.098	-0.068	37.328	0.193	0.193	0.000	0.000	0.000	0.000
374	A	389	ILE	0	0.052	0.010	40.210	0.051	0.051	0.000	0.000	0.000	0.000
375	A	390	ALA	0	0.004	-0.006	41.080	0.125	0.125	0.000	0.000	0.000	0.000
376	A	391	GLY	0	-0.031	0.002	42.464	0.003	0.003	0.000	0.000	0.000	0.000
377	A	392	LEU	0	-0.047	-0.030	43.171	0.062	0.062	0.000	0.000	0.000	0.000
378	A	393	ASN	0	0.021	-0.003	46.749	0.127	0.127	0.000	0.000	0.000	0.000
379	A	394	ASP	-1	-0.825	-0.908	49.926	-5.796	-5.796	0.000	0.000	0.000	0.000
380	A	395	ASN	0	-0.041	-0.014	51.328	0.147	0.147	0.000	0.000	0.000	0.000
381	A	396	THR	0	-0.022	-0.020	46.858	0.018	0.018	0.000	0.000	0.000	0.000
382	A	397	ILE	0	0.003	0.010	49.599	-0.078	-0.078	0.000	0.000	0.000	0.000
383	A	398	PRO	0	0.070	0.036	51.104	-0.049	-0.049	0.000	0.000	0.000	0.000
384	A	399	ILE	0	-0.056	-0.015	49.539	0.003	0.003	0.000	0.000	0.000	0.000
385	A	400	LEU	0	-0.005	-0.010	45.268	-0.069	-0.069	0.000	0.000	0.000	0.000
386	A	401	ALA	0	0.036	0.015	48.825	-0.049	-0.049	0.000	0.000	0.000	0.000
387	A	402	ARG	1	0.895	0.943	51.733	5.889	5.889	0.000	0.000	0.000	0.000
388	A	403	ALA	0	-0.026	-0.010	47.847	0.008	0.008	0.000	0.000	0.000	0.000
389	A	404	ILE	0	-0.029	-0.023	47.060	-0.062	-0.062	0.000	0.000	0.000	0.000
390	A	405	ILE	0	0.003	0.007	49.425	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	406	GLU	-1	-0.915	-0.944	52.190	-5.746	-5.746	0.000	0.000	0.000	0.000
392	A	407	VAL	0	-0.071	-0.032	46.610	-0.029	-0.029	0.000	0.000	0.000	0.000
393	A	408	GLY	0	-0.001	0.008	49.538	-0.091	-0.091	0.000	0.000	0.000	0.000
394	A	409	VAL	-1	-0.853	-0.889	46.920	-6.300	-6.300	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:MET)