FMO DATABASE

FMODB ID: JL919

Calculation Name: 3NNK-A-Xray372

Preferred Name:

Target Type:

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

ligand 3-letter code: LLP

PDB ID: 3NNK

Chain ID: A

ChEMBL ID:

UniProt ID: B5B0L4

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	411
LigandResidueName
LigandFragmentNumber	0
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7201207.263293
FMO2-HF: Nuclear repulsion	7036303.099811
FMO2-HF: Total energy	-164904.163482
FMO2-MP2: Total energy	-165371.891252

3D Structure

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.
6.466	-1.268	5.443	8.718	-6.427	-0.037

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 : 0 / q_Mulliken : -0.025 / q_NPA : 0.015

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	ILE	0	0.015	-0.018	2.464	7.528	-1.590	2.758	9.726	-3.366	-0.027
4	A	4	THR	0	-0.052	-0.036	4.859	-0.067	0.092	-0.001	-0.015	-0.143	0.000
5	A	5	GLN	0	-0.046	-0.022	5.047	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.047	-0.005	2.209	-1.558	-0.333	2.686	-0.993	-2.918	-0.010
7	A	7	SER	0	0.017	0.018	6.375	0.350	0.350	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.006	0.000	9.983	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.003	-0.010	12.153	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.016	-0.017	13.857	0.138	0.138	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.001	0.022	16.284	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.020	0.004	17.903	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.003	-0.001	20.888	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.935	0.961	23.196	0.403	0.403	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.004	0.017	25.990	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.017	-0.019	24.534	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.010	0.016	28.775	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.050	0.044	29.807	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.036	-0.033	29.308	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.021	0.014	28.509	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.012	-0.014	23.165	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.020	-0.006	26.513	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.014	0.007	26.909	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.015	0.014	26.531	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.759	-0.884	28.352	-0.163	-0.163	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.009	-0.010	28.560	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.840	0.903	29.045	0.130	0.130	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.014	0.021	27.692	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.015	-0.009	23.775	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.945	0.971	25.292	0.178	0.178	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.032	0.038	27.268	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.045	-0.018	23.049	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.093	-0.049	23.008	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.004	0.017	24.053	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.026	-0.011	25.124	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.018	-0.003	22.099	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.005	-0.006	26.510	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.026	0.014	28.220	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.006	-0.020	29.165	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.015	-0.032	30.491	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.875	-0.921	32.985	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.017	-0.008	34.816	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.013	0.006	34.743	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.008	0.005	29.542	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.005	-0.017	33.830	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.050	-0.014	36.590	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.006	-0.011	33.322	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	MET	0	0.009	0.014	32.967	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.031	0.015	35.589	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.819	-0.884	37.582	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.002	-0.011	33.465	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.038	0.004	36.777	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.035	-0.026	39.399	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.001	-0.001	37.694	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.027	-0.042	33.522	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.837	0.922	39.534	0.035	0.035	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.010	0.022	42.894	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.051	-0.035	38.252	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.013	-0.008	37.023	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.775	0.891	42.365	0.060	0.060	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.071	-0.072	43.614	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.908	-0.964	46.588	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.035	-0.011	44.330	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.993	0.998	44.461	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	TRP	0	-0.028	-0.024	40.851	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.000	0.017	39.201	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.023	0.001	35.617	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.030	-0.014	30.420	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.020	0.024	29.308	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.795	-0.895	25.441	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.057	0.019	24.400	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.078	-0.059	23.270	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.023	-0.044	25.898	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.809	0.834	26.602	0.125	0.125	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.003	0.004	26.930	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.067	0.036	29.067	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.079	-0.028	32.223	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.910	-0.963	30.156	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.000	0.005	32.071	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.009	-0.003	33.701	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.036	-0.024	36.514	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.032	0.000	33.504	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.031	0.006	36.676	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.026	-0.010	38.922	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.077	-0.027	39.710	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.782	0.861	41.132	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.011	-0.017	41.136	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.028	-0.006	43.395	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.802	-0.863	44.936	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.847	0.922	45.764	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	0.012	42.380	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.018	-0.003	45.863	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.013	-0.010	40.780	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.015	-0.010	44.183	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.015	0.002	40.478	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.006	0.007	42.087	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.029	-0.001	39.345	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.917	0.945	29.634	0.098	0.098	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.061	-0.042	30.391	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.067	0.047	35.688	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.070	0.024	36.208	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.086	-0.035	30.742	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.031	0.018	34.358	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.016	0.005	37.125	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.785	-0.868	33.197	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.017	0.007	31.976	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.045	0.027	34.786	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.867	0.903	35.173	0.014	0.014	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.825	0.905	29.616	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.045	0.002	35.536	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.890	0.953	37.621	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.051	0.044	40.208	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.874	-0.921	42.650	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.040	-0.032	40.565	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.061	-0.039	44.032	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.002	-0.008	42.809	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.055	-0.021	46.089	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.923	-0.971	43.528	-0.048	-0.048	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.018	0.011	46.588	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.024	0.019	45.886	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.011	0.022	36.831	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.027	-0.009	43.894	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.958	-1.008	44.692	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.047	-0.026	46.216	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.010	0.003	45.407	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.008	-0.011	49.983	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.051	0.009	53.330	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.838	-0.925	54.591	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.018	0.019	52.685	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.007	-0.001	49.832	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.759	-0.843	52.499	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.847	-0.924	55.787	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.071	-0.030	51.667	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.018	0.004	51.856	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.820	0.891	53.879	0.025	0.025	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.914	0.968	52.097	0.023	0.023	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.003	0.011	50.133	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.884	0.956	53.231	0.016	0.016	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.026	0.005	48.971	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.974	0.999	45.763	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.001	0.005	43.498	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.014	-0.002	46.642	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.007	-0.012	40.263	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.017	0.010	42.649	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.017	0.008	37.831	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.038	0.034	40.222	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.061	0.003	39.637	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.737	-0.826	36.783	-0.097	-0.097	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.028	-0.016	33.374	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.125	-0.079	34.719	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.033	0.016	35.838	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.081	-0.042	37.952	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.002	0.034	39.976	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.001	-0.017	41.798	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.018	-0.005	43.946	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.027	-0.021	45.957	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.046	0.015	44.426	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.024	-0.004	48.865	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.911	-0.961	51.986	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.047	-0.023	48.623	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.078	0.047	51.294	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.856	-0.918	52.075	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.019	-0.003	53.868	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.062	-0.035	50.974	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.891	0.934	53.343	0.029	0.029	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.830	0.922	55.719	0.026	0.026	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.144	-0.108	55.616	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.875	-0.911	54.453	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.016	0.013	50.283	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.020	-0.021	46.297	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.009	-0.001	46.790	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.046	0.003	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.025	-0.027	41.362	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.739	-0.838	35.137	-0.085	-0.085	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.053	0.002	37.514	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.119	-0.061	32.502	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.044	-0.013	34.228	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.000	-0.027	35.404	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.055	0.023	36.579	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.038	0.012	37.478	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.015	-0.010	39.565	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.060	-0.050	40.398	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.021	0.012	43.312	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.016	0.003	41.508	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.807	-0.883	45.232	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.022	-0.023	44.250	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.723	-0.829	46.554	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.044	-0.016	49.627	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	TRP	0	-0.054	-0.040	46.355	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.029	-0.009	50.785	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.034	-0.008	44.380	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.757	-0.867	45.976	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.000	40.559	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.009	0.014	39.155	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.042	0.039	34.491	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.004	-0.007	34.572	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.090	0.037	30.636	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.037	0.003	27.778	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.037	-0.042	26.584	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	LLP	-1	-0.697	-0.712	26.833	-0.161	-0.161	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.041	-0.025	31.940	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.023	0.002	32.703	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.020	0.024	30.260	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.057	-0.002	28.618	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.008	-0.003	23.089	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.006	-0.010	22.851	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.027	0.003	22.870	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.044	-0.019	23.956	0.010	0.010	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.016	-0.006	27.418	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.024	0.014	30.700	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.025	0.006	33.928	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.040	-0.026	36.721	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.028	0.008	39.371	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.008	-0.019	42.781	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.003	-0.020	46.457	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.810	0.898	48.912	0.020	0.020	0.000	0.000	0.000	0.000
217	A	217	MET	0	0.017	0.003	42.729	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.823	-0.911	44.241	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.944	-0.960	45.271	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.004	-0.003	45.961	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.023	-0.016	40.367	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.778	0.864	41.860	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.837	0.925	45.216	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.780	0.913	40.497	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.825	0.912	42.202	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	226	CYS	0	0.010	-0.014	40.018	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.031	0.000	38.387	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.842	-0.942	32.573	0.077	0.077	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.946	-0.984	35.814	0.081	0.081	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.002	0.006	33.982	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.081	-0.040	33.732	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.755	0.873	36.620	-0.053	-0.053	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.019	-0.028	39.934	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.874	-0.952	43.189	0.048	0.048	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.061	-0.030	46.507	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	HIS	0	-0.031	0.003	40.954	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.857	0.917	45.425	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.782	-0.857	43.496	0.037	0.037	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.021	-0.007	45.444	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.925	-0.964	47.319	0.014	0.014	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.811	-0.893	46.768	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.852	-0.913	43.226	0.025	0.025	0.000	0.000	0.000	0.000
243	A	243	MET	0	0.061	0.020	38.134	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.029	0.006	36.123	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.064	-0.059	36.014	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.008	-0.035	30.915	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ASN	0	0.059	0.045	29.649	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.068	-0.040	25.134	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.003	-0.023	27.586	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.781	-0.872	32.191	0.012	0.012	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.018	-0.016	34.679	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.006	0.006	36.883	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	MET	0	0.012	0.025	34.479	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.010	0.003	32.612	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.033	-0.026	35.265	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.785	-0.864	38.691	0.009	0.009	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.069	-0.003	30.650	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	TRP	0	0.004	-0.034	32.139	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.015	0.017	37.394	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.062	-0.053	40.272	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.887	-0.929	41.057	0.021	0.021	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.836	0.929	36.926	0.014	0.014	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.034	0.043	35.993	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.009	0.005	31.108	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.047	0.031	31.114	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	HIS	1	0.815	0.888	26.974	0.015	0.015	0.000	0.000	0.000	0.000
267	A	267	THR	0	0.004	0.001	24.931	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.878	-0.953	25.702	-0.044	-0.044	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.020	0.008	23.946	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	THR	0	0.015	0.003	25.019	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.040	0.018	21.656	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.001	-0.010	23.892	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.024	0.030	25.502	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.009	-0.007	26.880	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.008	-0.002	27.554	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.031	0.005	28.478	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.868	0.934	30.836	0.083	0.083	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.814	-0.875	31.442	-0.104	-0.104	0.000	0.000	0.000	0.000
279	A	279	CYS	0	-0.069	-0.023	30.841	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.059	0.028	33.719	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.816	0.876	35.668	0.101	0.101	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.062	-0.046	33.903	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.018	0.007	36.703	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.025	-0.012	39.546	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	GLN	0	-0.061	-0.016	40.323	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.843	-0.863	41.101	-0.104	-0.104	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.040	0.023	43.508	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.051	0.014	41.955	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.843	-0.910	44.403	-0.066	-0.066	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.026	-0.016	46.156	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.041	0.030	42.399	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.007	0.002	42.654	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.008	0.003	44.399	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.717	0.826	38.311	0.117	0.117	0.000	0.000	0.000	0.000
295	A	295	HIS	0	0.005	-0.020	38.248	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.895	0.950	42.235	0.077	0.077	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.010	0.018	45.514	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	HIS	0	0.030	0.011	41.523	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.051	0.041	41.945	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.887	-0.952	42.902	-0.088	-0.088	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.051	-0.019	44.514	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.004	0.004	39.164	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.030	0.003	43.214	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.906	0.947	45.355	0.086	0.086	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.000	0.011	45.632	0.002	0.002	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.006	-0.017	40.767	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.003	-0.009	44.930	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	ALA	0	-0.029	-0.003	48.449	0.002	0.002	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.100	-0.035	41.962	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	GLY	0	-0.011	-0.001	47.222	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.044	-0.010	42.129	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.879	-0.935	45.909	-0.090	-0.090	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.014	-0.019	44.069	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	314	PHE	0	-0.063	-0.039	42.060	0.004	0.004	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.007	0.012	44.133	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.783	-0.890	46.038	-0.064	-0.064	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.035	-0.002	46.613	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.870	0.942	48.692	0.057	0.057	0.000	0.000	0.000	0.000
319	A	319	HIS	1	0.858	0.919	47.683	0.062	0.062	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.921	0.982	42.745	0.097	0.097	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.039	0.015	37.462	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.013	-0.019	42.511	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.020	-0.031	36.142	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.017	-0.008	35.674	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.033	0.030	38.227	0.009	0.009	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.041	0.025	38.444	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.017	-0.017	39.144	0.006	0.006	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.006	-0.001	39.660	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.059	-0.020	35.915	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.063	0.046	40.402	0.005	0.005	0.000	0.000	0.000	0.000
331	A	331	GLN	0	-0.050	-0.018	41.111	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.009	0.003	42.818	0.003	0.003	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.006	-0.011	38.312	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	334	ASN	0	0.045	0.025	33.240	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.076	0.026	34.837	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.802	-0.909	28.991	-0.222	-0.222	0.000	0.000	0.000	0.000
337	A	337	GLN	0	-0.025	-0.008	30.195	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.048	0.024	32.096	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.851	0.909	26.945	0.226	0.226	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.862	0.946	25.953	0.323	0.323	0.000	0.000	0.000	0.000
341	A	341	LEU	0	0.014	0.004	28.274	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	342	MET	0	-0.037	0.002	31.023	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.005	-0.006	23.195	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.943	-0.998	24.427	-0.403	-0.403	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.894	-0.939	26.706	-0.300	-0.300	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.035	-0.021	30.077	0.013	0.013	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.024	0.012	27.187	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.033	-0.024	28.189	0.004	0.004	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.951	-0.971	24.578	-0.310	-0.310	0.000	0.000	0.000	0.000
350	A	350	ILE	0	-0.005	0.005	28.588	0.015	0.015	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.042	0.005	29.868	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	352	THR	0	0.009	0.007	29.003	0.012	0.012	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.038	-0.025	31.482	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	PHE	0	0.019	-0.002	26.488	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.029	0.007	32.156	0.007	0.007	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.000	0.005	34.357	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	357	LEU	0	0.034	0.008	36.469	0.003	0.003	0.000	0.000	0.000	0.000
358	A	358	HIS	0	0.018	0.022	30.623	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	359	GLY	0	-0.039	-0.016	34.520	0.005	0.005	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.892	0.945	35.968	0.107	0.107	0.000	0.000	0.000	0.000
361	A	361	VAL	0	0.031	0.025	37.466	0.003	0.003	0.000	0.000	0.000	0.000
362	A	362	TRP	0	-0.018	0.017	33.685	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.812	0.877	30.895	0.158	0.158	0.000	0.000	0.000	0.000
364	A	364	ILE	0	0.024	0.010	33.667	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.007	-0.007	34.107	0.012	0.012	0.000	0.000	0.000	0.000
366	A	366	THR	0	-0.014	-0.017	34.882	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	367	MET	0	-0.008	0.016	32.745	0.013	0.013	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.113	0.049	34.523	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	369	TYR	0	-0.019	0.000	31.497	0.008	0.008	0.000	0.000	0.000	0.000
370	A	370	ASN	0	0.003	-0.033	30.367	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.015	0.020	34.594	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	ARG	1	0.817	0.865	33.478	0.184	0.184	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.997	0.991	39.525	0.113	0.113	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.839	-0.901	37.008	-0.165	-0.165	0.000	0.000	0.000	0.000
375	A	375	CYS	0	0.005	0.032	34.897	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	376	VAL	0	0.033	0.032	37.106	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	377	MET	0	-0.020	-0.014	39.766	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	THR	0	0.016	0.008	35.181	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	THR	0	0.003	-0.009	35.210	-0.009	-0.009	0.000	0.000	0.000	0.000
380	A	380	LEU	0	-0.013	-0.002	36.914	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.018	-0.010	40.060	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	382	ALA	0	0.001	0.018	35.191	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	LEU	0	0.028	0.005	36.931	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.877	-0.948	38.265	-0.127	-0.127	0.000	0.000	0.000	0.000
385	A	385	ALA	0	-0.028	-0.009	38.627	0.004	0.004	0.000	0.000	0.000	0.000
386	A	386	VAL	0	-0.019	-0.010	34.553	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	LEU	0	-0.018	-0.024	37.730	0.002	0.002	0.000	0.000	0.000	0.000
388	A	388	ASN	0	0.004	0.001	40.481	0.008	0.008	0.000	0.000	0.000	0.000
389	A	389	TYR	0	-0.019	0.012	35.971	0.008	0.008	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.054	-0.028	36.085	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	391	LYS	1	0.801	0.900	40.248	0.156	0.156	0.000	0.000	0.000	0.000
392	A	392	PHE	0	0.039	0.021	43.409	0.005	0.005	0.000	0.000	0.000	0.000
393	A	393	PRO	0	-0.005	-0.013	45.131	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	394	THR	0	0.017	0.016	45.365	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	THR	0	0.009	-0.001	48.601	0.001	0.001	0.000	0.000	0.000	0.000
396	A	396	GLN	0	0.036	0.011	49.068	0.001	0.001	0.000	0.000	0.000	0.000
397	A	397	GLY	0	0.011	0.009	48.818	0.004	0.004	0.000	0.000	0.000	0.000
398	A	398	ALA	0	0.006	0.005	49.860	0.002	0.002	0.000	0.000	0.000	0.000
399	A	399	ALA	0	0.028	0.016	45.480	0.002	0.002	0.000	0.000	0.000	0.000
400	A	400	MET	0	0.009	-0.005	43.150	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	GLN	0	-0.051	-0.018	47.313	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	ALA	0	0.049	0.026	49.668	0.003	0.003	0.000	0.000	0.000	0.000
403	A	403	ALA	0	0.024	0.017	46.005	0.002	0.002	0.000	0.000	0.000	0.000
404	A	404	TRP	0	-0.020	-0.041	46.362	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.786	-0.863	49.797	-0.082	-0.082	0.000	0.000	0.000	0.000
406	A	406	HIS	0	-0.016	0.025	47.912	0.006	0.006	0.000	0.000	0.000	0.000
407	A	407	TYR	0	-0.012	-0.048	43.658	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.834	0.897	50.201	0.086	0.086	0.000	0.000	0.000	0.000
409	A	409	SER	0	-0.027	-0.018	53.630	0.003	0.003	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.897	-0.955	50.661	-0.081	-0.081	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.805	0.934	49.891	0.088	0.088	0.000	0.000	0.000	0.000

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