FMO DATABASE

FMODB ID: N9G4Q

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7197522.677311
FMO2-HF: Nuclear repulsion	7032619.956785
FMO2-HF: Total energy	-164902.720526
FMO2-MP2: Total energy	-165370.384883

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.
2.616	-6.989	7.939	8.93	-7.265	-0.044

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 : -0.075 / q_NPA : -0.003

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	0.049	-0.010	2.452	6.360	-4.027	3.778	10.215	-3.607	-0.029
4	A	4	THR	0	-0.016	-0.012	4.602	-1.115	-0.964	-0.001	-0.030	-0.120	0.000
5	A	5	GLN	0	-0.022	-0.011	4.943	-1.215	-1.215	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.049	-0.001	2.069	-1.960	-1.329	4.162	-1.255	-3.538	-0.015
7	A	7	SER	0	0.011	0.015	6.734	0.360	0.360	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.006	-0.003	10.286	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.006	-0.007	12.272	-0.073	-0.073	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.008	-0.016	13.993	0.097	0.097	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.015	0.016	16.394	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.024	0.005	17.875	0.037	0.037	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.011	0.000	20.860	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.947	0.965	21.976	0.287	0.287	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.016	0.019	25.870	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.027	-0.030	24.611	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.010	0.013	28.798	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.055	0.046	30.035	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.034	-0.033	29.678	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.030	0.021	28.721	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.011	-0.017	23.369	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.006	0.002	26.648	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.023	0.019	26.480	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.021	0.013	26.488	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.790	-0.920	28.248	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.002	-0.011	28.554	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.874	0.936	29.061	0.066	0.066	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.033	0.032	27.733	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.017	-0.016	23.704	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.935	0.968	25.405	0.072	0.072	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.033	0.034	27.458	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.039	-0.016	23.484	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.104	-0.043	23.185	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.010	0.007	24.237	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.027	-0.008	25.228	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.023	-0.002	21.970	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.001	0.001	26.570	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.020	0.009	28.225	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.006	-0.009	29.102	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.018	-0.028	30.456	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.885	-0.938	32.977	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.008	-0.006	34.808	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.020	0.014	34.798	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.002	0.007	29.246	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.006	-0.010	33.862	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.047	-0.004	36.606	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.004	-0.014	33.578	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	MET	0	0.007	0.013	33.218	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.059	0.021	35.638	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.840	-0.905	37.664	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.002	-0.010	33.615	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.030	0.007	36.867	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.029	-0.024	39.468	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.005	-0.006	37.820	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.026	-0.042	33.454	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.833	0.926	39.644	0.023	0.023	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.009	0.021	43.014	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.049	-0.035	38.460	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.006	-0.003	37.010	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.835	0.964	42.485	0.042	0.042	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.049	-0.040	43.829	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.903	-0.955	46.682	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.018	-0.001	44.374	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.990	1.002	44.517	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	TRP	0	-0.004	-0.010	40.796	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.002	0.004	39.189	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.024	0.001	35.601	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.033	-0.020	30.402	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.013	0.022	29.265	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.806	-0.910	25.403	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.042	0.008	24.437	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.081	-0.058	23.257	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.029	-0.001	25.976	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.843	0.891	26.857	0.162	0.162	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.006	0.010	26.966	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.064	0.033	29.087	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.074	-0.020	32.256	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.934	-0.974	30.114	-0.084	-0.084	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.012	-0.005	32.113	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.007	0.000	33.682	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.045	-0.028	36.516	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.036	0.005	33.377	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.051	0.017	36.602	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.033	-0.004	38.868	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.071	-0.029	39.789	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.823	0.900	41.060	0.028	0.028	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.009	-0.019	41.014	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.020	-0.001	43.300	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.801	-0.867	44.921	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.888	0.952	45.680	0.033	0.033	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	0.013	42.382	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.002	0.005	45.796	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.005	-0.016	40.838	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.011	-0.010	44.230	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.017	0.005	40.623	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.004	0.005	42.311	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.031	0.003	39.586	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.915	0.949	29.477	0.142	0.142	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.075	-0.050	30.835	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.079	0.054	35.866	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.074	0.024	36.093	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.088	-0.040	30.699	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.030	0.019	34.414	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.014	0.008	37.158	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.839	-0.927	33.238	-0.094	-0.094	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.023	0.013	32.226	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.045	0.027	34.703	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.880	0.930	34.842	0.088	0.088	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.863	0.934	29.897	0.102	0.102	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.047	0.003	35.331	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.914	0.959	37.552	0.042	0.042	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.056	0.039	40.035	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.894	-0.929	42.458	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.045	-0.035	40.463	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.060	-0.030	43.926	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.005	-0.006	42.753	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.054	-0.019	46.098	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.926	-0.973	43.941	-0.079	-0.079	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.020	0.013	46.742	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.031	0.021	46.080	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.005	0.021	37.008	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.023	-0.014	44.173	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.963	-1.006	45.017	-0.063	-0.063	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.048	-0.024	46.496	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.003	-0.006	45.589	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.007	0.007	50.210	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.031	-0.002	53.522	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.829	-0.917	54.791	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.015	0.007	52.937	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.001	-0.003	49.975	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.807	-0.869	52.618	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.913	-0.959	55.887	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.068	-0.033	51.714	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.015	0.001	51.921	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.917	0.944	53.902	0.036	0.036	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.918	0.969	51.929	0.047	0.047	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.012	0.006	50.087	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.846	0.938	53.137	0.034	0.034	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.014	0.006	49.018	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.959	0.995	45.563	0.034	0.034	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.016	-0.008	43.469	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.006	0.006	46.647	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.012	-0.017	40.410	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.017	0.011	42.737	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.033	0.012	38.058	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.059	0.058	40.431	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.062	0.005	39.927	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.748	-0.847	37.086	-0.113	-0.113	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.014	-0.029	33.864	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.150	-0.092	35.061	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.048	0.027	36.173	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.076	-0.045	38.503	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.004	0.031	40.339	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.003	-0.014	42.146	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.024	0.003	44.256	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.040	-0.027	46.253	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.038	0.002	44.427	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.019	0.001	49.021	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.894	-0.956	52.106	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.048	-0.026	48.595	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.057	0.035	51.362	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.865	-0.927	52.150	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.020	-0.002	54.211	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.049	-0.027	50.838	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.885	0.937	53.386	0.034	0.034	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.858	0.928	55.758	0.035	0.035	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.127	-0.092	55.546	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.876	-0.927	54.699	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.023	0.009	50.244	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.032	-0.030	46.189	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.022	-0.010	46.361	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.039	-0.001	36.513	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.038	-0.030	41.419	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.762	-0.880	35.360	-0.097	-0.097	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.064	0.011	37.624	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.108	-0.030	32.559	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.027	-0.010	34.384	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.022	-0.041	35.628	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.049	0.018	36.871	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.029	0.008	37.618	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.007	-0.011	39.683	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.064	-0.055	40.587	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.014	0.008	43.444	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.010	-0.007	41.504	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.838	-0.910	45.373	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.029	-0.042	44.358	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.748	-0.869	46.655	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.060	-0.019	49.715	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	TRP	0	-0.053	-0.042	46.634	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.035	-0.014	50.870	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.033	-0.009	44.298	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.794	-0.899	45.904	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.005	40.543	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.004	0.014	39.202	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.045	0.038	34.661	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.011	-0.013	34.682	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.093	0.032	30.754	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.034	0.003	27.955	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.066	-0.049	26.744	0.013	0.013	0.000	0.000	0.000	0.000
200	A	200	LLP	-1	-0.681	-0.785	26.774	-0.191	-0.191	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.046	-0.020	32.023	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.027	-0.001	32.795	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.015	0.028	30.264	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.059	-0.002	28.747	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.009	-0.005	23.286	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.019	-0.021	22.964	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.040	0.009	23.011	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.022	-0.007	24.059	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.010	0.006	27.508	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.019	0.012	30.779	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.016	0.005	34.012	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.024	-0.012	36.780	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.021	0.003	39.346	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.018	0.008	42.811	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.013	-0.013	46.468	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.866	0.947	48.922	0.033	0.033	0.000	0.000	0.000	0.000
217	A	217	MET	0	0.004	-0.002	42.598	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.884	-0.952	44.206	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.957	-0.962	45.249	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.021	-0.014	45.893	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.021	-0.013	40.373	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.818	0.892	41.679	0.016	0.016	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.874	0.937	45.146	0.023	0.023	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.812	0.917	40.207	0.033	0.033	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.914	0.973	42.086	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	CYS	0	0.028	0.009	39.937	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.023	0.007	38.100	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.853	-0.948	32.513	0.020	0.020	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.955	-0.991	35.492	0.024	0.024	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.001	0.013	33.791	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.077	-0.038	33.683	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.799	0.899	36.459	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.023	-0.052	39.767	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.863	-0.949	43.020	0.019	0.019	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.091	-0.040	46.343	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	HIS	0	-0.008	0.034	41.269	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.878	0.933	45.281	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.812	-0.896	43.587	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.051	-0.026	45.330	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.939	-0.972	47.202	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.856	-0.924	46.556	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.886	-0.949	43.435	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	243	MET	0	0.045	0.013	37.759	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.026	0.008	35.991	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.054	-0.026	35.898	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.014	-0.036	31.091	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	ASN	0	0.086	0.056	29.293	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.071	-0.031	25.378	0.006	0.006	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.012	-0.016	27.551	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.815	-0.896	32.130	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.025	-0.017	34.638	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.000	0.006	36.837	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	MET	0	0.037	0.037	34.260	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.013	0.005	32.595	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.035	-0.028	35.220	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.861	-0.924	38.559	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.068	-0.003	30.462	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	TRP	0	-0.007	-0.041	32.048	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.013	0.014	37.381	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.068	-0.060	40.238	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.889	-0.932	40.860	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.856	0.946	37.017	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.050	0.046	36.043	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.002	-0.007	31.128	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.037	0.022	31.039	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	HIS	1	0.838	0.901	26.987	0.023	0.023	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.003	-0.008	24.857	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.912	-0.956	25.668	-0.043	-0.043	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.025	0.016	24.007	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	THR	0	0.006	0.001	25.071	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.048	0.018	21.819	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.002	-0.011	24.033	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.032	0.034	25.608	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.010	-0.011	27.141	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.002	-0.002	27.712	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.027	0.001	28.634	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.871	0.937	30.971	0.030	0.030	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.841	-0.900	31.553	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	279	CYS	0	-0.053	-0.013	30.994	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.058	0.029	33.900	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.848	0.906	35.918	0.042	0.042	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.067	-0.049	33.909	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.021	0.012	36.675	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.030	-0.017	39.695	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	GLN	0	-0.091	-0.030	40.553	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.855	-0.903	41.240	-0.062	-0.062	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.040	0.025	43.609	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.043	0.008	42.250	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.857	-0.937	44.544	-0.047	-0.047	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.049	-0.025	46.187	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.040	0.034	42.421	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.004	0.007	42.594	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.009	0.002	44.387	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.729	0.855	38.062	0.074	0.074	0.000	0.000	0.000	0.000
295	A	295	HIS	0	-0.013	-0.037	38.323	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.934	0.986	42.229	0.058	0.058	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.023	0.013	45.553	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	HIS	0	0.025	0.002	41.533	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.046	0.041	42.030	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.907	-0.977	42.979	-0.070	-0.070	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.057	-0.031	44.618	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.015	0.004	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.020	0.007	43.311	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.937	0.974	45.531	0.062	0.062	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.004	0.011	45.724	0.002	0.002	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.006	-0.016	40.994	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	GLN	0	0.002	-0.011	45.125	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	ALA	0	-0.029	-0.001	48.677	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.089	-0.035	41.958	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	GLY	0	-0.010	0.002	47.418	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.035	-0.008	42.455	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.884	-0.934	46.256	-0.082	-0.082	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.013	-0.021	44.439	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	PHE	0	-0.062	-0.039	42.496	0.002	0.002	0.000	0.000	0.000	0.000
315	A	315	GLY	0	-0.004	0.007	44.568	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.765	-0.886	46.437	-0.063	-0.063	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.036	-0.005	47.194	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.863	0.943	49.013	0.057	0.057	0.000	0.000	0.000	0.000
319	A	319	HIS	1	0.842	0.917	47.929	0.063	0.063	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.940	0.992	42.837	0.082	0.082	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.050	0.012	37.929	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	ASN	0	0.009	-0.004	42.748	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	ASN	0	0.003	-0.008	36.186	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.009	-0.009	35.853	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.024	0.026	38.479	0.007	0.007	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.031	0.021	38.747	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.010	-0.010	39.512	0.006	0.006	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.007	-0.004	40.065	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.061	-0.021	36.382	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.068	0.046	40.852	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	GLN	0	-0.075	-0.026	41.889	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.001	-0.003	43.303	0.005	0.005	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.015	-0.006	38.665	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	334	ASN	0	0.052	0.021	33.601	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.069	0.020	35.308	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.844	-0.934	29.626	-0.222	-0.222	0.000	0.000	0.000	0.000
337	A	337	GLN	0	-0.033	-0.013	30.620	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.065	0.032	32.432	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.868	0.928	27.344	0.225	0.225	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.932	0.974	26.931	0.258	0.258	0.000	0.000	0.000	0.000
341	A	341	LEU	0	0.017	0.001	28.501	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	342	MET	0	-0.031	0.004	31.235	0.007	0.007	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.013	-0.010	23.259	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-1.005	-1.021	24.592	-0.313	-0.313	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.888	-0.927	26.802	-0.207	-0.207	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.047	-0.032	30.101	0.014	0.014	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.025	0.012	27.144	0.006	0.006	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.034	-0.022	28.131	0.005	0.005	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.966	-0.981	24.943	-0.254	-0.254	0.000	0.000	0.000	0.000
350	A	350	ILE	0	0.001	0.014	28.731	0.013	0.013	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.040	0.001	30.215	-0.013	-0.013	0.000	0.000	0.000	0.000
352	A	352	THR	0	0.003	0.004	29.256	0.013	0.013	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.020	-0.012	31.907	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	PHE	0	0.014	-0.005	26.599	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.025	0.003	32.452	0.009	0.009	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.005	0.009	34.577	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	357	LEU	0	0.026	0.002	36.755	0.006	0.006	0.000	0.000	0.000	0.000
358	A	358	HIS	0	0.030	0.027	31.053	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	359	GLY	0	-0.042	-0.019	34.918	0.004	0.004	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.926	0.966	36.380	0.121	0.121	0.000	0.000	0.000	0.000
361	A	361	VAL	0	0.037	0.026	37.900	0.005	0.005	0.000	0.000	0.000	0.000
362	A	362	TRP	0	-0.029	0.010	34.164	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.822	0.895	31.099	0.161	0.161	0.000	0.000	0.000	0.000
364	A	364	ILE	0	0.026	0.010	33.957	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.005	-0.011	34.292	0.009	0.009	0.000	0.000	0.000	0.000
366	A	366	THR	0	-0.015	-0.018	34.972	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	367	MET	0	-0.037	-0.001	33.436	0.008	0.008	0.000	0.000	0.000	0.000
368	A	368	GLY	0	0.122	0.055	34.472	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	369	TYR	0	0.005	0.017	31.091	0.009	0.009	0.000	0.000	0.000	0.000
370	A	370	ASN	0	0.004	-0.038	30.353	0.008	0.008	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.015	0.018	34.480	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	ARG	1	0.815	0.873	33.399	0.111	0.111	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.991	0.989	39.386	0.063	0.063	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.840	-0.914	37.063	-0.097	-0.097	0.000	0.000	0.000	0.000
375	A	375	CYS	0	-0.001	0.035	34.771	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	376	VAL	0	0.037	0.037	36.993	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	377	MET	0	-0.016	-0.015	39.731	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	378	THR	0	0.011	0.000	35.016	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	THR	0	-0.003	-0.013	35.180	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	380	LEU	0	-0.015	-0.005	36.941	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	381	SER	0	0.010	-0.001	39.807	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	382	ALA	0	0.011	0.023	35.246	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	LEU	0	0.013	-0.003	37.381	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	384	GLU	-1	-0.885	-0.948	38.415	-0.092	-0.092	0.000	0.000	0.000	0.000
385	A	385	ALA	0	-0.043	-0.018	38.689	0.002	0.002	0.000	0.000	0.000	0.000
386	A	386	VAL	0	-0.022	-0.012	34.774	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	387	LEU	0	-0.039	-0.032	37.908	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	388	ASN	0	0.066	0.047	40.730	0.001	0.001	0.000	0.000	0.000	0.000
389	A	389	TYR	0	-0.023	0.010	36.003	0.006	0.006	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.052	-0.029	36.495	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	391	LYS	1	0.802	0.903	40.552	0.122	0.122	0.000	0.000	0.000	0.000
392	A	392	PHE	0	0.031	0.013	43.647	0.002	0.002	0.000	0.000	0.000	0.000
393	A	393	PRO	0	-0.019	-0.017	45.446	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	THR	0	0.028	0.013	45.616	0.001	0.001	0.000	0.000	0.000	0.000
395	A	395	THR	0	-0.006	-0.010	48.811	0.001	0.001	0.000	0.000	0.000	0.000
396	A	396	GLN	0	0.046	0.018	49.214	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	GLY	0	-0.001	0.000	48.877	0.003	0.003	0.000	0.000	0.000	0.000
398	A	398	ALA	0	0.017	0.010	49.884	0.002	0.002	0.000	0.000	0.000	0.000
399	A	399	ALA	0	0.034	0.019	45.573	0.002	0.002	0.000	0.000	0.000	0.000
400	A	400	MET	0	0.007	-0.007	43.403	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	GLN	0	-0.036	0.006	47.310	0.001	0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	0.051	0.027	49.772	0.002	0.002	0.000	0.000	0.000	0.000
403	A	403	ALA	0	0.025	0.018	46.018	0.002	0.002	0.000	0.000	0.000	0.000
404	A	404	TRP	0	-0.028	-0.044	46.473	0.001	0.001	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.809	-0.893	49.718	-0.054	-0.054	0.000	0.000	0.000	0.000
406	A	406	HIS	0	-0.015	0.002	48.211	0.004	0.004	0.000	0.000	0.000	0.000
407	A	407	TYR	0	0.001	-0.047	43.569	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.816	0.888	50.100	0.056	0.056	0.000	0.000	0.000	0.000
409	A	409	SER	0	-0.015	-0.006	53.501	0.003	0.003	0.000	0.000	0.000	0.000
410	A	410	GLU	-1	-0.893	-0.944	50.884	-0.055	-0.055	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.804	0.932	50.138	0.055	0.055	0.000	0.000	0.000	0.000

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