FMO DATABASE

FMODB ID: Y7MY2

Calculation Name: 2O7C-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid | sulfate ion

Ligand 3-letter code: LLP | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2O7C

Chain ID: A

ChEMBL ID:

UniProt ID: P13254

Base Structure: X-ray

Registration Date: 2025-10-06

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	398
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6426844.050352
FMO2-HF: Nuclear repulsion	6275752.255934
FMO2-HF: Total energy	-151091.794417
FMO2-MP2: Total energy	-151527.751448

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-49.046	-45.534	22.36	-11.562	-14.309	-0.145

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.784 / q_NPA : 0.896

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	GLY	0	0.040	0.001	3.846	1.390	2.968	-0.017	-0.779	-0.781	0.002
5	A	5	ASN	0	0.028	0.007	3.972	3.945	4.020	-0.001	-0.021	-0.053	0.000
16	A	16	HIS	0	0.034	0.003	1.914	-34.739	-38.392	13.729	-5.169	-4.908	-0.078
17	A	17	HIS	0	-0.013	-0.006	4.365	-2.342	-2.187	-0.001	-0.018	-0.137	0.000
19	A	19	TYR	0	-0.067	-0.060	4.573	4.188	4.453	-0.001	-0.072	-0.191	0.000
20	A	20	ASP	-1	-0.752	-0.881	2.280	-94.236	-88.298	5.269	-5.223	-5.984	-0.061
21	A	21	PRO	0	-0.018	-0.012	2.114	8.781	7.739	3.383	-0.250	-2.090	-0.008
22	A	22	GLN	0	-0.041	-0.004	3.977	10.444	10.640	-0.001	-0.030	-0.165	0.000
4	A	4	SER	0	0.021	0.030	6.657	5.533	5.533	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.946	0.966	8.291	22.119	22.119	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.028	0.028	11.978	-0.248	-0.248	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.003	0.014	7.452	0.240	0.240	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.100	0.042	10.346	1.674	1.674	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.047	0.019	10.402	-2.645	-2.645	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.088	0.044	11.094	-1.248	-1.248	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.011	-0.012	5.661	-1.182	-1.182	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.840	0.913	6.158	16.484	16.484	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.053	0.038	8.493	-1.468	-1.468	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.003	-0.007	5.542	-0.308	-0.308	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.037	0.020	6.542	2.684	2.684	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.893	-0.942	5.798	-31.888	-31.888	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.782	0.875	7.137	35.331	35.331	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.042	0.026	9.790	0.899	0.899	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.014	0.011	7.118	1.326	1.326	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.010	0.003	7.963	-0.706	-0.706	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.038	0.018	5.302	-3.111	-3.111	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.060	-0.030	7.125	-2.935	-2.935	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.009	0.002	8.243	0.983	0.983	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.014	0.021	10.503	1.736	1.736	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.031	-0.001	13.694	0.085	0.085	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.058	0.028	13.803	0.613	0.613	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.020	0.014	18.547	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.007	-0.001	21.592	0.767	0.767	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.030	0.027	23.824	-0.236	-0.236	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.032	-0.024	26.141	0.107	0.107	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.026	-0.018	19.775	-0.605	-0.605	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.030	0.021	24.675	0.209	0.209	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.011	0.020	24.865	-0.410	-0.410	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.023	0.004	24.793	0.282	0.282	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.006	-0.028	27.445	0.183	0.183	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.035	0.009	29.892	-0.242	-0.242	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.823	-0.893	31.126	-9.373	-9.373	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.017	0.007	20.946	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.049	0.009	27.161	-0.328	-0.328	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.023	-0.017	29.038	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.068	0.030	27.489	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.092	-0.043	24.684	-0.550	-0.550	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.094	-0.053	26.326	-0.164	-0.164	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.004	0.003	29.388	0.109	0.109	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.035	-0.008	25.704	0.056	0.056	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.950	-0.965	25.023	-10.869	-10.869	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.022	-0.010	22.144	-0.872	-0.872	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.020	0.016	17.955	-0.145	-0.145	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.020	0.001	19.166	-0.534	-0.534	0.000	0.000	0.000	0.000
57	A	57	HIS	1	0.746	0.858	17.084	15.980	15.980	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.116	0.055	22.152	0.264	0.264	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.003	-0.009	25.295	0.295	0.295	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.028	-0.013	22.969	-0.370	-0.370	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.850	0.936	23.871	9.655	9.655	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.011	0.024	24.493	0.142	0.142	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.062	0.019	19.929	-0.651	-0.651	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.026	-0.004	18.289	-0.541	-0.541	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.013	0.016	14.759	-0.437	-0.437	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.040	-0.012	13.728	-1.167	-1.167	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.017	0.018	14.459	-0.822	-0.822	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.008	-0.004	14.685	-0.429	-0.429	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.044	0.004	7.745	-0.701	-0.701	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.022	0.005	11.607	-1.023	-1.023	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.796	-0.876	13.869	-15.779	-15.779	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.055	0.028	11.797	0.435	0.435	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.763	0.883	6.546	34.541	34.541	0.000	0.000	0.000	0.000
74	A	74	MET	0	0.011	0.001	11.847	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.004	0.011	15.410	0.620	0.620	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.005	-0.003	10.753	0.756	0.756	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.073	-0.032	12.059	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.726	-0.888	15.162	-13.695	-13.695	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.008	0.018	17.376	0.751	0.751	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.006	-0.005	18.439	0.767	0.767	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.907	-0.943	17.807	-14.265	-14.265	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.007	0.006	17.575	-0.956	-0.956	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.029	0.001	18.406	0.375	0.375	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.037	-0.026	19.241	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.017	-0.006	18.851	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.016	-0.013	20.991	0.350	0.350	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.014	-0.021	24.322	-0.230	-0.230	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.055	0.019	26.531	0.301	0.301	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.040	0.027	27.350	-0.124	-0.124	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.017	0.026	28.217	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.053	0.041	29.139	0.188	0.188	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.019	0.028	25.962	0.054	0.054	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.008	0.011	27.760	0.064	0.064	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.019	-0.027	30.917	0.147	0.147	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.027	-0.029	28.831	0.208	0.208	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.008	-0.016	28.722	-0.098	-0.098	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.021	-0.002	30.658	0.143	0.143	0.000	0.000	0.000	0.000
98	A	98	TRP	0	0.052	0.012	34.173	0.261	0.261	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.058	-0.002	31.340	0.150	0.150	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.060	-0.029	31.296	0.061	0.061	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.026	0.035	35.251	0.137	0.137	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.834	0.886	37.503	8.084	8.084	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.030	0.009	41.991	0.024	0.024	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.012	0.003	45.667	0.058	0.058	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.836	-0.906	41.184	-7.663	-7.663	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.791	-0.880	43.480	-6.775	-6.775	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.026	-0.018	38.279	-0.198	-0.198	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.014	-0.005	40.232	0.174	0.174	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.008	-0.011	38.795	-0.290	-0.290	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.066	0.024	38.445	0.154	0.154	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.006	0.002	39.507	0.068	0.068	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.038	-0.019	39.700	0.158	0.158	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.003	-0.008	36.542	-0.179	-0.179	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.021	-0.022	33.729	0.174	0.174	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.031	0.011	36.749	0.048	0.048	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.015	-0.008	35.840	0.132	0.132	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.049	0.016	34.007	0.021	0.021	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.023	0.015	36.850	0.102	0.102	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.040	0.019	40.452	0.144	0.144	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.000	-0.002	36.289	0.083	0.083	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.006	-0.012	37.288	0.070	0.070	0.000	0.000	0.000	0.000
122	A	122	HIS	1	0.800	0.878	40.875	7.257	7.257	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.029	0.020	43.651	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.010	0.020	41.361	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.039	-0.023	38.198	0.137	0.137	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.009	0.010	41.656	0.075	0.075	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.919	-0.957	44.654	-6.468	-6.468	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.081	-0.040	43.567	0.095	0.095	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.016	0.006	45.705	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.031	0.001	41.119	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.877	0.940	44.448	6.642	6.642	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.012	-0.001	42.910	-0.154	-0.154	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.828	0.905	44.086	6.988	6.988	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.006	0.007	41.931	-0.087	-0.087	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.016	-0.006	42.118	0.203	0.203	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.774	-0.880	41.755	-7.750	-7.750	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.040	-0.010	37.470	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.015	-0.008	38.465	-0.224	-0.224	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.853	-0.911	40.303	-6.851	-6.851	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.034	-0.030	38.916	0.017	0.017	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.035	-0.010	42.939	0.088	0.088	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.026	0.005	46.399	0.069	0.069	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.001	-0.001	39.617	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.806	-0.891	44.217	-7.221	-7.221	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.041	-0.020	45.491	0.075	0.075	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.031	-0.003	45.611	0.126	0.126	0.000	0.000	0.000	0.000
147	A	147	MET	0	-0.052	-0.011	40.739	-0.127	-0.127	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.027	-0.039	45.414	0.206	0.206	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.003	-0.013	45.389	-0.139	-0.139	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.029	0.033	45.287	-0.064	-0.064	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.061	-0.028	40.856	-0.102	-0.102	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.947	0.999	34.476	8.558	8.558	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.048	-0.031	34.784	-0.299	-0.299	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.020	0.012	35.804	0.253	0.253	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.018	0.005	31.542	-0.261	-0.261	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.017	-0.013	32.705	0.296	0.296	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.813	-0.881	32.058	-9.351	-9.351	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.025	0.028	31.205	0.423	0.423	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.002	-0.006	29.882	-0.420	-0.420	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.026	0.015	32.879	-0.166	-0.166	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.039	-0.021	34.283	0.215	0.215	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.024	0.010	37.540	0.050	0.050	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.035	-0.003	39.093	-0.102	-0.102	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.027	-0.020	34.743	-0.153	-0.153	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.007	-0.003	36.024	-0.127	-0.127	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.038	-0.017	32.519	-0.333	-0.333	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.050	0.028	34.224	0.269	0.269	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.822	-0.914	34.534	-9.030	-9.030	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.013	-0.012	29.153	0.077	0.077	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.071	0.042	32.149	0.014	0.014	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.041	-0.024	33.544	0.180	0.180	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.016	-0.001	35.330	0.220	0.220	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.001	0.015	32.535	0.143	0.143	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.883	0.948	34.534	8.165	8.165	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.012	0.000	37.207	0.125	0.125	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.003	-0.006	35.590	0.124	0.124	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.808	0.851	31.082	9.839	9.839	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.779	0.895	36.907	7.336	7.336	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.047	-0.041	40.266	0.186	0.186	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.005	0.022	37.876	0.087	0.087	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.039	-0.005	37.657	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.053	-0.037	31.393	-0.166	-0.166	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.005	-0.004	31.590	0.168	0.168	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.038	-0.026	29.505	-0.404	-0.404	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.025	0.009	28.537	0.277	0.277	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.864	-0.907	28.011	-11.337	-11.337	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.019	-0.027	22.998	0.636	0.636	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.048	-0.053	25.198	-0.459	-0.459	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.008	-0.013	25.644	-0.120	-0.120	0.000	0.000	0.000	0.000
190	A	190	CYS	0	-0.021	0.023	25.025	0.119	0.119	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.017	-0.007	20.285	-0.947	-0.947	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.040	0.008	17.759	0.142	0.142	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.144	-0.086	17.253	-0.715	-0.715	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.037	-0.006	19.289	0.193	0.193	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.029	0.004	23.028	0.700	0.700	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.802	0.904	18.690	14.844	14.844	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.030	0.008	23.144	0.163	0.163	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.008	0.019	21.457	0.352	0.352	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.845	-0.900	20.152	-14.976	-14.976	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.063	-0.022	24.787	0.320	0.320	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.011	0.005	27.740	0.479	0.479	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.023	-0.017	27.868	0.339	0.339	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.806	-0.868	27.434	-10.488	-10.488	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.032	-0.035	25.522	-0.405	-0.405	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.001	0.012	22.773	0.316	0.316	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.032	-0.016	24.716	-0.311	-0.311	0.000	0.000	0.000	0.000
207	A	207	HIS	0	0.002	-0.012	22.087	0.207	0.207	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.038	-0.009	25.082	0.144	0.144	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.009	-0.011	21.235	0.051	0.051	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.004	-0.002	22.736	-0.397	-0.397	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.912	0.983	25.292	10.652	10.652	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.062	0.037	22.558	-0.399	-0.399	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.007	0.010	18.612	-0.631	-0.631	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.016	-0.009	18.710	-0.963	-0.963	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.011	-0.003	20.083	-0.617	-0.617	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.100	-0.061	18.866	0.011	0.011	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.060	0.049	23.796	0.239	0.239	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.899	-0.951	22.738	-13.373	-13.373	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.064	-0.026	20.958	-0.110	-0.110	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.061	-0.029	25.255	0.326	0.326	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.021	-0.001	22.348	-0.248	-0.248	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.077	-0.034	23.967	0.385	0.385	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.045	-0.017	18.620	-0.474	-0.474	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.021	0.016	22.179	0.559	0.559	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.019	-0.010	18.960	-0.778	-0.778	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.075	0.036	21.705	0.680	0.680	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.050	0.036	21.940	-0.634	-0.634	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.044	-0.043	20.098	-0.461	-0.461	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.026	0.010	23.196	0.201	0.201	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.025	-0.007	26.384	0.468	0.468	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.005	-0.001	21.310	0.275	0.275	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.848	-0.916	23.490	-13.039	-13.039	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.862	0.925	25.721	9.896	9.896	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.013	0.008	26.621	0.245	0.245	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.804	0.884	19.502	14.514	14.514	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.031	-0.027	26.389	0.152	0.152	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.010	0.014	29.240	0.472	0.472	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.044	0.021	30.665	0.246	0.246	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.004	-0.009	25.180	0.188	0.188	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.774	0.872	28.736	9.862	9.862	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.846	-0.895	30.467	-9.114	-9.114	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.037	-0.004	33.843	0.204	0.204	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.019	0.019	30.491	0.282	0.282	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.018	0.006	31.388	-0.255	-0.255	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.024	0.001	28.830	-0.139	-0.139	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.020	0.006	24.863	-0.421	-0.421	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.021	0.011	19.933	0.159	0.159	0.000	0.000	0.000	0.000
248	A	248	SER	0	0.031	-0.007	22.811	-0.272	-0.272	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.029	0.003	18.906	-0.444	-0.444	0.000	0.000	0.000	0.000
250	A	250	HIS	1	0.899	0.925	18.390	12.731	12.731	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.785	-0.860	19.578	-13.466	-13.466	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.027	0.013	17.062	-0.362	-0.362	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.012	-0.013	14.751	-1.101	-1.101	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.036	-0.008	15.318	-1.129	-1.129	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.047	0.023	17.350	-0.220	-0.220	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.044	-0.016	11.855	-1.419	-1.419	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.903	0.958	12.720	15.837	15.837	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.066	0.044	14.647	-0.156	-0.156	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.005	0.002	12.342	-0.196	-0.196	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.892	0.950	8.111	31.017	31.017	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.001	0.009	11.940	-0.188	-0.188	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.014	0.018	14.760	0.880	0.880	0.000	0.000	0.000	0.000
263	A	263	ASN	0	0.021	0.008	14.309	-0.100	-0.100	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.026	0.017	15.292	0.741	0.741	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.823	0.904	17.641	16.709	16.709	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.011	0.000	20.031	0.830	0.830	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.769	-0.850	19.613	-14.413	-14.413	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.894	0.962	22.604	12.723	12.723	0.000	0.000	0.000	0.000
269	A	269	HIS	1	0.839	0.906	23.618	12.393	12.393	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.060	-0.009	24.743	0.484	0.484	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.017	-0.007	26.745	0.429	0.429	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.011	-0.016	28.532	0.363	0.363	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.010	0.002	30.218	0.367	0.367	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.025	-0.024	31.540	0.139	0.139	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.037	0.021	33.021	0.333	0.333	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.021	0.008	34.124	0.319	0.319	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.000	0.007	36.092	0.293	0.293	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.843	-0.932	36.696	-8.137	-8.137	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.053	-0.016	39.171	0.254	0.254	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.023	0.005	39.410	0.242	0.242	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.015	-0.009	41.924	0.190	0.190	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.864	0.938	40.796	7.581	7.581	0.000	0.000	0.000	0.000
283	A	283	GLN	0	-0.057	-0.018	44.546	0.255	0.255	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.026	0.018	47.372	0.006	0.006	0.000	0.000	0.000	0.000
285	A	285	GLN	0	0.018	0.000	48.319	0.070	0.070	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.025	-0.001	44.149	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.943	-0.978	47.447	-6.128	-6.128	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.015	-0.008	44.571	0.017	0.017	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.012	-0.006	39.496	-0.079	-0.079	0.000	0.000	0.000	0.000
290	A	290	HIS	0	-0.050	-0.023	39.310	-0.123	-0.123	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.009	-0.034	30.771	-0.128	-0.128	0.000	0.000	0.000	0.000
292	A	292	PRO	0	0.008	0.003	32.517	0.110	0.110	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.016	0.008	33.627	-0.126	-0.126	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.008	0.007	34.186	0.058	0.058	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.018	0.000	37.968	0.005	0.005	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.015	-0.004	39.520	0.040	0.040	0.000	0.000	0.000	0.000
297	A	297	PHE	0	-0.012	0.006	36.541	0.125	0.125	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.043	0.007	40.319	-0.071	-0.071	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.027	0.023	37.846	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.002	0.011	34.852	-0.296	-0.296	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.033	0.000	35.303	-0.264	-0.264	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.007	0.009	34.481	-0.237	-0.237	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.027	0.003	32.566	-0.318	-0.318	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.837	0.918	29.467	9.624	9.624	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.044	-0.012	30.239	-0.136	-0.136	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.021	-0.009	28.623	-0.270	-0.270	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.039	-0.018	26.591	-0.301	-0.301	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.037	-0.022	22.254	0.390	0.390	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.013	-0.028	22.217	0.517	0.517	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.008	0.003	26.693	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.075	0.023	27.110	0.158	0.158	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.041	0.017	27.694	0.242	0.242	0.000	0.000	0.000	0.000
313	A	313	MET	0	-0.138	-0.026	29.035	0.068	0.068	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.057	0.033	31.945	0.039	0.039	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.002	-0.001	35.521	0.021	0.021	0.000	0.000	0.000	0.000
316	A	316	PHE	0	0.014	-0.003	38.960	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.759	-0.837	42.375	-6.910	-6.910	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.017	-0.009	45.815	0.031	0.031	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.913	0.951	48.152	6.162	6.162	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.024	0.005	51.760	0.020	0.020	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.016	-0.006	51.054	0.058	0.058	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.037	0.000	50.559	-0.076	-0.076	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.055	-0.013	51.320	-0.046	-0.046	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.062	0.034	50.435	-0.027	-0.027	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.021	0.004	47.237	-0.117	-0.117	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.929	0.954	46.991	6.098	6.098	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.828	0.918	48.490	5.847	5.847	0.000	0.000	0.000	0.000
328	A	328	PHE	0	0.045	0.018	41.351	-0.070	-0.070	0.000	0.000	0.000	0.000
329	A	329	MET	0	-0.021	-0.009	40.381	-0.144	-0.144	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.043	-0.026	43.836	-0.258	-0.258	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.014	0.031	46.344	0.008	0.008	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.062	0.004	40.032	-0.045	-0.045	0.000	0.000	0.000	0.000
333	A	333	GLN	0	-0.067	-0.045	41.181	0.021	0.021	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.031	-0.004	34.119	-0.082	-0.082	0.000	0.000	0.000	0.000
335	A	335	PHE	0	-0.025	-0.023	34.481	-0.264	-0.264	0.000	0.000	0.000	0.000
336	A	336	SER	0	-0.009	-0.001	35.296	0.265	0.265	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.834	0.886	37.242	7.335	7.335	0.000	0.000	0.000	0.000
338	A	338	ALA	0	-0.012	-0.001	35.747	0.050	0.050	0.000	0.000	0.000	0.000
339	A	339	VAL	0	-0.004	0.005	35.483	0.006	0.006	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.007	-0.011	29.830	-0.224	-0.224	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.030	-0.040	28.649	0.255	0.255	0.000	0.000	0.000	0.000
342	A	342	GLY	0	0.016	-0.020	26.228	-0.262	-0.262	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.864	-0.931	24.855	-11.907	-11.907	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.001	-0.012	24.430	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.876	-0.942	26.117	-10.621	-10.621	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.031	-0.030	29.943	-0.088	-0.088	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.039	-0.009	31.151	0.268	0.268	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.006	0.001	34.115	0.004	0.004	0.000	0.000	0.000	0.000
349	A	349	GLN	0	0.014	-0.013	37.347	-0.132	-0.132	0.000	0.000	0.000	0.000
350	A	350	HIS	0	0.071	0.046	39.976	-0.036	-0.036	0.000	0.000	0.000	0.000
351	A	351	PRO	0	-0.017	-0.011	41.432	0.093	0.093	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.035	0.017	43.950	0.074	0.074	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.071	-0.057	46.734	0.153	0.153	0.000	0.000	0.000	0.000
354	A	354	MET	0	-0.025	0.012	40.272	-0.019	-0.019	0.000	0.000	0.000	0.000
355	A	355	THR	0	-0.051	-0.039	40.685	0.038	0.038	0.000	0.000	0.000	0.000
356	A	356	HIS	0	0.059	0.040	42.891	0.009	0.009	0.000	0.000	0.000	0.000
357	A	357	SER	0	-0.002	0.010	47.344	0.154	0.154	0.000	0.000	0.000	0.000
358	A	358	SER	0	-0.040	-0.021	49.780	0.095	0.095	0.000	0.000	0.000	0.000
359	A	359	TYR	0	-0.025	0.005	47.932	0.050	0.050	0.000	0.000	0.000	0.000
360	A	360	THR	0	0.009	-0.012	52.655	0.017	0.017	0.000	0.000	0.000	0.000
361	A	361	PRO	0	-0.005	-0.017	53.643	-0.114	-0.114	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.890	-0.945	53.946	-5.575	-5.575	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.834	-0.889	52.668	-5.938	-5.938	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.730	0.820	48.893	6.072	6.072	0.000	0.000	0.000	0.000
365	A	365	ALA	0	0.028	0.019	49.608	-0.122	-0.122	0.000	0.000	0.000	0.000
366	A	366	HIS	0	-0.049	-0.012	51.014	0.004	0.004	0.000	0.000	0.000	0.000
367	A	367	TYR	0	-0.072	-0.042	47.143	-0.099	-0.099	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.001	0.009	46.422	-0.182	-0.182	0.000	0.000	0.000	0.000
369	A	369	ILE	0	-0.098	-0.045	44.765	-0.163	-0.163	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.007	-0.028	46.462	0.205	0.205	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.745	-0.867	47.714	-6.231	-6.231	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.019	0.009	48.550	0.007	0.007	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.046	0.010	41.062	-0.112	-0.112	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.000	-0.009	40.861	-0.009	-0.009	0.000	0.000	0.000	0.000
375	A	375	ARG	1	0.859	0.937	34.441	8.796	8.796	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.003	-0.001	35.624	0.041	0.041	0.000	0.000	0.000	0.000
377	A	377	SER	0	-0.042	-0.037	30.035	-0.299	-0.299	0.000	0.000	0.000	0.000
378	A	378	VAL	0	0.039	0.021	30.730	0.092	0.092	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.058	0.038	28.536	-0.431	-0.431	0.000	0.000	0.000	0.000
380	A	380	LEU	0	-0.115	-0.070	22.850	-0.282	-0.282	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.728	-0.845	26.874	-10.257	-10.257	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.845	-0.921	29.830	-9.752	-9.752	0.000	0.000	0.000	0.000
383	A	383	ILE	0	0.004	-0.009	31.200	0.174	0.174	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.909	-0.948	33.565	-8.222	-8.222	0.000	0.000	0.000	0.000
385	A	385	ASP	-1	-0.911	-0.952	34.961	-8.470	-8.470	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.041	-0.022	31.802	0.240	0.240	0.000	0.000	0.000	0.000
387	A	387	LEU	0	-0.031	-0.020	36.352	0.237	0.237	0.000	0.000	0.000	0.000
388	A	388	ALA	0	-0.007	-0.003	38.940	0.265	0.265	0.000	0.000	0.000	0.000
389	A	389	ASP	-1	-0.709	-0.841	38.930	-7.628	-7.628	0.000	0.000	0.000	0.000
390	A	390	VAL	0	0.008	-0.005	38.896	0.196	0.196	0.000	0.000	0.000	0.000
391	A	391	GLN	0	-0.003	0.016	41.673	0.356	0.356	0.000	0.000	0.000	0.000
392	A	392	GLN	0	-0.071	-0.059	43.035	0.373	0.373	0.000	0.000	0.000	0.000
393	A	393	ALA	0	0.051	0.027	43.653	0.170	0.170	0.000	0.000	0.000	0.000
394	A	394	LEU	0	-0.005	-0.016	44.006	0.134	0.134	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.829	0.919	47.072	6.606	6.606	0.000	0.000	0.000	0.000
396	A	396	ALA	0	0.019	0.017	48.654	0.141	0.141	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.093	-0.048	48.188	0.067	0.067	0.000	0.000	0.000	0.000
398	A	398	ALA	-1	-0.870	-0.915	50.311	-5.773	-5.773	0.000	0.000	0.000	0.000

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