FMO DATABASE

FMODB ID: LNKK9

Calculation Name: 1NJ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NJ8

Chain ID: A

ChEMBL ID:

UniProt ID: Q58635

Base Structure: X-ray

Registration Date: 2023-09-24

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	456
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9037794.347074
FMO2-HF: Nuclear repulsion	8852062.367716
FMO2-HF: Total energy	-185731.979358
FMO2-MP2: Total energy	-186280.414413

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:0:MET)

Summations of interaction energy for fragment #1(A:0: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.
-6.207	-3.532	0.058	-1.254	-1.48	-0.001

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.022

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	2	GLU	-1	-0.858	-0.924	3.810	-3.513	-1.477	-0.029	-0.986	-1.021	0.000
4	A	3	PHE	0	0.076	0.012	6.555	0.724	0.724	0.000	0.000	0.000	0.000
5	A	4	SER	0	-0.015	-0.014	8.480	0.291	0.291	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.924	-0.967	7.633	-1.264	-1.264	0.000	0.000	0.000	0.000
7	A	6	TRP	0	0.059	0.064	5.847	-0.103	-0.103	0.000	0.000	0.000	0.000
8	A	7	TYR	0	-0.045	-0.043	7.822	0.156	0.156	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.075	-0.065	11.104	0.087	0.087	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.919	-0.939	9.595	0.706	0.706	0.000	0.000	0.000	0.000
11	A	10	ILE	0	0.057	0.063	10.219	0.009	0.009	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.126	-0.057	11.994	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.971	-0.996	14.616	0.073	0.073	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.956	0.992	10.918	-0.644	-0.644	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.022	-0.011	14.791	0.016	0.016	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-1.000	-1.017	16.330	0.123	0.123	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.054	-0.039	16.496	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	17	TYR	0	-0.015	-0.027	19.472	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.771	-0.830	20.123	0.011	0.011	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.032	-0.006	19.569	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.853	0.902	20.925	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	21	TYR	0	0.011	0.025	23.967	0.003	0.003	0.000	0.000	0.000	0.000
23	A	22	PRO	0	0.029	0.014	27.338	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.044	-0.040	28.194	0.000	0.000	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.864	0.939	23.655	0.181	0.181	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.026	-0.002	25.307	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	26	CYS	0	-0.006	-0.002	26.388	0.001	0.001	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.036	0.027	24.177	0.005	0.005	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.019	-0.003	24.894	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	TYR	0	-0.040	-0.036	23.695	0.011	0.011	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.008	0.022	21.500	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.006	-0.004	24.862	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	TYR	0	-0.017	-0.059	18.836	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.133	0.054	22.006	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	34	PHE	0	-0.007	-0.004	22.861	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.988	0.979	25.627	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.009	0.026	19.979	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.862	0.920	23.577	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.895	0.961	26.189	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	39	TYR	0	0.015	-0.021	27.078	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	THR	0	-0.033	-0.008	24.364	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	PHE	0	0.008	-0.021	26.708	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.936	-0.951	30.073	0.019	0.019	0.000	0.000	0.000	0.000
44	A	43	ILE	0	0.013	0.011	27.702	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.001	-0.002	31.043	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.920	0.950	32.754	0.007	0.007	0.000	0.000	0.000	0.000
47	A	46	ASN	0	0.082	0.055	35.267	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.042	-0.015	32.684	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.062	-0.024	35.623	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.847	-0.921	38.430	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.999	-1.000	38.674	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.104	-0.052	39.578	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.023	-0.015	41.914	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	HIS	0	-0.074	0.028	39.878	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.808	-0.906	43.079	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.962	-0.997	37.697	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.015	-0.007	41.802	0.002	0.002	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.036	-0.028	39.721	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.011	0.011	41.999	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.007	-0.008	42.280	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	MET	0	-0.033	-0.011	36.920	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.043	-0.019	41.487	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.000	0.001	42.007	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	PRO	0	-0.012	-0.001	45.333	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.816	-0.936	48.268	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.911	-0.934	49.276	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.021	-0.016	48.417	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.005	0.002	42.425	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.048	0.018	46.477	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.832	0.919	49.002	0.038	0.038	0.000	0.000	0.000	0.000
71	A	70	GLH	0	-0.100	-0.075	41.290	0.001	0.001	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.077	-0.065	44.738	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.934	-0.964	46.102	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	73	HIS	0	-0.015	-0.004	47.905	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	ILE	0	0.072	0.010	44.424	0.002	0.002	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.864	0.964	42.717	0.065	0.065	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.057	0.029	39.555	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	PHE	0	-0.031	-0.021	38.948	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.910	-0.967	39.249	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.911	-0.941	38.696	-0.091	-0.091	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.996	-1.007	32.764	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.034	-0.016	36.705	0.002	0.002	0.000	0.000	0.000	0.000
83	A	82	TYR	0	-0.024	0.000	33.941	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	TRP	0	0.058	0.009	39.172	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	VAL	0	-0.068	-0.037	42.730	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	THR	0	0.022	-0.003	44.699	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	HIS	0	-0.012	-0.031	47.214	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.005	0.011	48.014	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	GLY	0	-0.014	-0.010	49.031	0.003	0.003	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.916	0.941	49.510	0.024	0.024	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.060	0.033	51.955	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	GLN	0	-0.015	0.024	51.948	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.055	0.020	48.965	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.952	-0.926	52.960	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.030	-0.053	51.788	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.905	0.956	46.151	0.056	0.056	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.022	0.022	46.334	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.051	0.037	42.471	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.059	-0.022	37.345	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.825	0.933	36.967	0.036	0.036	0.000	0.000	0.000	0.000
101	A	100	PRO	0	0.064	0.051	36.063	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	THR	0	-0.003	-0.031	35.518	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.020	-0.039	37.417	0.004	0.004	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.737	-0.809	40.101	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.013	0.012	42.576	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	PRO	0	-0.007	-0.013	43.242	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.025	0.021	41.821	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	TYR	0	-0.002	-0.013	42.721	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	TYR	0	-0.021	-0.011	48.034	0.002	0.002	0.000	0.000	0.000	0.000
110	A	109	MET	0	-0.035	-0.020	48.780	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	MET	0	0.038	0.046	47.117	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.983	1.024	50.992	0.030	0.030	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.124	-0.067	53.903	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	TRP	0	-0.087	-0.057	48.135	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	VAL	0	-0.017	0.007	52.636	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.873	0.941	55.529	0.018	0.018	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.013	0.009	59.308	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	117	HIS	0	0.011	0.004	57.755	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.047	-0.034	57.045	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.770	-0.866	55.354	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.111	0.001	51.383	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	PRO	0	0.011	-0.018	48.788	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	ILE	0	0.007	-0.019	48.615	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	LYS	1	0.876	0.929	43.594	0.025	0.025	0.000	0.000	0.000	0.000
125	A	124	ILE	0	0.053	0.061	43.578	0.002	0.002	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.040	-0.020	37.260	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.125	0.086	37.978	0.008	0.008	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.032	-0.019	32.406	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.022	0.006	35.050	0.004	0.004	0.000	0.000	0.000	0.000
130	A	129	ASN	0	0.005	-0.009	32.727	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	130	THR	0	0.015	0.027	32.898	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	PHE	0	0.032	-0.004	32.787	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.981	0.960	29.289	0.118	0.118	0.000	0.000	0.000	0.000
134	A	133	TYR	0	-0.036	-0.001	31.799	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.838	-0.921	27.387	-0.155	-0.155	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.021	0.017	30.313	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.939	0.974	25.924	0.176	0.176	0.000	0.000	0.000	0.000
138	A	137	HIS	0	0.043	0.028	20.791	0.037	0.037	0.000	0.000	0.000	0.000
139	A	138	THR	0	-0.027	-0.018	22.245	0.005	0.005	0.000	0.000	0.000	0.000
140	A	139	ARG	1	0.899	0.937	16.488	0.372	0.372	0.000	0.000	0.000	0.000
141	A	140	PRO	0	0.124	0.054	17.634	0.013	0.013	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.007	0.012	18.860	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	142	ILE	0	0.027	0.011	17.702	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.788	0.926	22.032	0.205	0.205	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.002	-0.007	23.417	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.921	1.002	26.101	0.116	0.116	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.849	-0.957	28.972	-0.044	-0.044	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.071	-0.018	27.967	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	MET	0	-0.017	-0.001	26.587	0.012	0.012	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.072	-0.042	27.846	0.013	0.013	0.000	0.000	0.000	0.000
151	A	150	PHE	0	-0.019	-0.009	29.084	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.886	0.948	31.555	0.049	0.049	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.833	-0.900	33.550	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.008	-0.035	36.145	0.005	0.005	0.000	0.000	0.000	0.000
155	A	154	HIS	0	-0.051	-0.066	38.697	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	155	THR	0	0.014	0.016	42.060	0.003	0.003	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.040	0.020	44.770	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	157	HIS	0	0.004	0.016	45.132	0.004	0.004	0.000	0.000	0.000	0.000
159	A	158	SER	0	0.010	0.010	50.369	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	159	THR	0	0.036	0.018	52.117	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	LYS	1	1.027	1.001	48.960	0.046	0.046	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.969	-0.983	49.033	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.816	-0.939	48.602	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	163	ALA	0	0.004	-0.006	46.336	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.931	-0.965	44.526	-0.055	-0.055	0.000	0.000	0.000	0.000
166	A	165	ASN	0	-0.019	-0.037	43.710	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	GLN	0	0.055	0.039	41.316	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	VAL	0	-0.011	-0.001	38.733	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	LYS	1	0.917	0.952	38.857	0.040	0.040	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.928	-0.943	39.005	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.028	0.013	37.053	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.021	-0.018	34.074	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	SER	0	-0.021	-0.011	34.012	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.012	-0.001	34.501	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	TYR	0	-0.008	-0.016	30.738	0.004	0.004	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.920	0.984	29.969	0.056	0.056	0.000	0.000	0.000	0.000
177	A	176	LYS	1	1.004	0.999	29.785	0.022	0.022	0.000	0.000	0.000	0.000
178	A	177	PHE	0	0.002	0.003	27.293	0.005	0.005	0.000	0.000	0.000	0.000
179	A	178	PHE	0	0.059	0.012	25.291	0.004	0.004	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.847	-0.913	25.411	-0.044	-0.044	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.125	-0.063	26.253	0.008	0.008	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.022	-0.002	23.386	0.011	0.011	0.000	0.000	0.000	0.000
183	A	182	GLY	0	-0.053	-0.040	22.228	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.047	-0.036	20.482	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	184	PRO	0	-0.011	0.018	19.281	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	TYR	0	-0.003	-0.017	22.211	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	186	LEU	0	0.022	0.007	24.865	0.005	0.005	0.000	0.000	0.000	0.000
188	A	187	ILE	0	-0.049	-0.023	26.917	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	188	SER	0	0.043	0.028	29.407	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.924	0.960	32.033	0.087	0.087	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.749	0.862	27.726	0.141	0.141	0.000	0.000	0.000	0.000
192	A	191	PRO	0	0.083	0.057	33.699	0.008	0.008	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.912	-0.946	36.957	-0.078	-0.078	0.000	0.000	0.000	0.000
194	A	193	TRP	0	-0.088	-0.071	35.036	0.010	0.010	0.000	0.000	0.000	0.000
195	A	194	ASP	-1	-0.889	-0.941	32.637	-0.140	-0.140	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.864	0.952	35.466	0.090	0.090	0.000	0.000	0.000	0.000
197	A	196	PHE	0	-0.003	-0.020	35.516	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	197	PRO	0	0.039	0.003	38.141	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.050	0.038	41.116	0.000	0.000	0.000	0.000	0.000	0.000
200	A	199	ALA	0	-0.088	-0.060	40.489	0.004	0.004	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.931	-0.964	42.546	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	201	TYR	0	0.043	0.017	39.326	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	202	THR	0	-0.044	-0.035	34.521	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	MET	0	0.001	0.011	34.856	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.007	-0.023	30.054	0.003	0.003	0.000	0.000	0.000	0.000
206	A	205	PHE	0	0.014	0.021	27.345	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.728	-0.879	24.597	-0.162	-0.162	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.007	0.000	20.012	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	208	ILE	0	0.002	-0.003	17.288	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.035	0.007	14.268	0.014	0.014	0.000	0.000	0.000	0.000
211	A	210	PRO	0	0.026	-0.010	10.382	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	211	ASP	-1	-0.811	-0.919	11.411	-0.703	-0.703	0.000	0.000	0.000	0.000
213	A	212	GLY	0	-0.035	-0.005	12.795	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.913	0.969	14.690	0.686	0.686	0.000	0.000	0.000	0.000
215	A	214	THR	0	-0.002	-0.017	17.958	0.013	0.013	0.000	0.000	0.000	0.000
216	A	215	MET	0	-0.048	-0.033	20.170	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	216	GLN	0	0.068	0.068	21.934	0.007	0.007	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.079	-0.057	22.328	0.000	0.000	0.000	0.000	0.000	0.000
219	A	218	ALA	0	-0.013	0.004	25.412	0.013	0.013	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.091	-0.046	28.934	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	220	VAL	0	0.052	0.030	32.202	0.007	0.007	0.000	0.000	0.000	0.000
222	A	221	HIS	1	0.885	0.957	34.930	0.078	0.078	0.000	0.000	0.000	0.000
223	A	222	ASN	0	0.025	0.036	38.696	0.006	0.006	0.000	0.000	0.000	0.000
224	A	223	LEU	0	0.019	0.009	41.364	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.042	0.038	44.687	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	GLN	0	0.012	0.006	48.127	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	ASN	0	-0.022	0.006	45.998	0.004	0.004	0.000	0.000	0.000	0.000
228	A	227	PHE	0	0.024	0.021	42.953	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	SER	0	0.018	-0.052	48.573	0.001	0.001	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.936	0.982	51.368	0.044	0.044	0.000	0.000	0.000	0.000
231	A	230	THR	0	-0.026	-0.013	50.175	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	PHE	0	-0.037	-0.036	47.677	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.963	-0.985	52.626	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	233	ILE	0	-0.044	-0.008	50.040	0.002	0.002	0.000	0.000	0.000	0.000
235	A	234	ILE	0	-0.061	-0.035	54.331	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	PHE	0	0.042	-0.004	54.846	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.926	-0.973	58.850	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	237	THR	0	0.017	0.008	59.691	0.001	0.001	0.000	0.000	0.000	0.000
239	A	238	PRO	0	-0.009	-0.013	60.184	0.001	0.001	0.000	0.000	0.000	0.000
240	A	239	THR	0	-0.071	-0.048	63.069	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	GLY	0	0.010	0.016	65.043	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.905	-0.947	64.320	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	242	LYS	1	0.863	0.936	61.701	0.024	0.024	0.000	0.000	0.000	0.000
244	A	243	ASP	-1	-0.849	-0.934	57.222	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	244	TYR	0	-0.056	-0.005	54.320	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	ALA	0	0.062	0.026	51.585	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.029	0.032	49.087	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	247	GLN	0	0.043	0.002	45.397	0.002	0.002	0.000	0.000	0.000	0.000
249	A	248	THR	0	-0.045	-0.049	41.567	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	249	CYS	0	-0.005	0.026	39.343	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	TYR	0	0.004	-0.089	35.174	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	251	GLY	0	-0.029	-0.003	33.363	0.006	0.006	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.016	0.010	28.397	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	253	SER	0	0.049	0.015	26.828	0.000	0.000	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.736	-0.876	23.894	-0.055	-0.055	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.946	0.971	22.090	0.156	0.156	0.000	0.000	0.000	0.000
257	A	256	VAL	0	0.017	0.038	21.345	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	257	ILE	0	0.102	0.088	20.345	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.009	0.009	18.174	0.014	0.014	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.041	-0.085	16.772	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	260	ILE	0	-0.082	-0.036	17.161	0.002	0.002	0.000	0.000	0.000	0.000
262	A	261	ILE	0	-0.054	-0.042	13.724	0.019	0.019	0.000	0.000	0.000	0.000
263	A	262	ALA	0	0.004	-0.005	12.482	0.020	0.020	0.000	0.000	0.000	0.000
264	A	263	ILE	0	-0.003	0.000	12.977	0.018	0.018	0.000	0.000	0.000	0.000
265	A	264	HIS	1	0.806	0.921	14.062	0.016	0.016	0.000	0.000	0.000	0.000
266	A	265	GLY	0	-0.029	0.004	11.793	0.031	0.031	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.757	-0.884	8.508	0.347	0.347	0.000	0.000	0.000	0.000
268	A	267	GLU	-1	-0.867	-0.931	3.017	-1.744	-1.105	0.087	-0.268	-0.459	-0.001
269	A	268	LYS	1	0.860	0.933	5.826	-0.614	-0.614	0.000	0.000	0.000	0.000
270	A	269	GLY	0	-0.005	-0.035	8.568	-0.047	-0.047	0.000	0.000	0.000	0.000
271	A	270	LEU	0	-0.017	0.001	10.515	-0.109	-0.109	0.000	0.000	0.000	0.000
272	A	271	ILE	0	-0.018	-0.002	12.571	0.024	0.024	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.073	-0.021	15.601	-0.026	-0.026	0.000	0.000	0.000	0.000
274	A	273	PRO	0	0.069	0.048	18.384	0.011	0.011	0.000	0.000	0.000	0.000
275	A	274	PRO	0	0.055	0.018	21.358	0.005	0.005	0.000	0.000	0.000	0.000
276	A	275	ILE	0	-0.040	-0.007	24.093	0.004	0.004	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.021	-0.004	22.129	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	277	ALA	0	0.014	0.016	22.756	0.005	0.005	0.000	0.000	0.000	0.000
279	A	278	PRO	0	-0.078	-0.020	22.497	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	279	ILE	0	-0.004	-0.007	24.113	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	280	GLN	0	-0.029	-0.017	23.813	0.012	0.012	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.026	0.003	24.478	0.010	0.010	0.000	0.000	0.000	0.000
283	A	282	VAL	0	0.018	0.021	22.627	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	283	ILE	0	-0.017	-0.008	25.349	0.007	0.007	0.000	0.000	0.000	0.000
285	A	284	VAL	0	0.001	-0.013	23.369	0.001	0.001	0.000	0.000	0.000	0.000
286	A	285	PRO	0	0.027	0.019	26.778	0.002	0.002	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.067	-0.032	25.983	0.007	0.007	0.000	0.000	0.000	0.000
288	A	287	ILE	0	0.022	0.018	29.178	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	288	PHE	0	0.016	-0.010	28.921	0.009	0.009	0.000	0.000	0.000	0.000
290	A	289	LYS	1	0.941	0.961	33.544	-0.114	-0.114	0.000	0.000	0.000	0.000
291	A	290	GLY	0	0.019	0.022	36.566	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	291	LYS	1	0.896	0.952	37.240	-0.094	-0.094	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.832	-0.924	35.977	0.108	0.108	0.000	0.000	0.000	0.000
294	A	293	ASP	-1	-0.937	-0.969	36.524	0.086	0.086	0.000	0.000	0.000	0.000
295	A	294	ILE	0	0.057	0.014	37.532	0.001	0.001	0.000	0.000	0.000	0.000
296	A	295	VAL	0	0.000	0.021	32.283	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	296	MET	0	0.007	-0.002	34.274	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	297	GLU	-1	-0.950	-0.964	35.521	0.081	0.081	0.000	0.000	0.000	0.000
299	A	298	LYS	1	0.924	0.920	34.970	-0.090	-0.090	0.000	0.000	0.000	0.000
300	A	299	ALA	0	-0.058	-0.025	32.364	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	LYS	1	0.992	0.996	33.715	-0.087	-0.087	0.000	0.000	0.000	0.000
302	A	301	GLH	0	-0.002	0.008	36.449	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	302	ILE	0	-0.002	-0.021	31.479	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	303	TYR	0	0.014	0.001	33.334	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	304	GLU	-1	-0.946	-0.977	34.366	0.061	0.061	0.000	0.000	0.000	0.000
306	A	305	LYS	1	0.916	0.966	36.280	-0.066	-0.066	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.015	-0.020	30.438	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	307	LYS	1	0.888	0.950	34.160	-0.064	-0.064	0.000	0.000	0.000	0.000
309	A	308	GLY	0	-0.040	-0.001	35.469	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	309	LYS	1	0.949	0.986	32.726	-0.050	-0.050	0.000	0.000	0.000	0.000
311	A	310	PHE	0	-0.013	-0.021	30.248	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	311	ARG	1	0.903	0.968	27.638	-0.060	-0.060	0.000	0.000	0.000	0.000
313	A	312	VAL	0	0.005	0.003	28.307	0.009	0.009	0.000	0.000	0.000	0.000
314	A	313	HIS	0	0.017	0.004	25.938	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	314	ILE	0	0.028	0.018	27.810	0.010	0.010	0.000	0.000	0.000	0.000
316	A	315	ASP	-1	-0.799	-0.878	24.775	0.194	0.194	0.000	0.000	0.000	0.000
317	A	316	ASP	-1	-0.928	-0.967	27.654	0.117	0.117	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.821	0.879	22.052	-0.199	-0.199	0.000	0.000	0.000	0.000
319	A	318	ASP	-1	-0.860	-0.889	28.867	0.156	0.156	0.000	0.000	0.000	0.000
320	A	319	ILE	0	0.036	0.003	22.813	0.009	0.009	0.000	0.000	0.000	0.000
321	A	320	ARG	1	0.907	0.987	17.172	-0.389	-0.389	0.000	0.000	0.000	0.000
322	A	321	PRO	0	0.116	0.040	22.359	0.015	0.015	0.000	0.000	0.000	0.000
323	A	322	GLY	0	-0.021	-0.027	19.241	0.013	0.013	0.000	0.000	0.000	0.000
324	A	323	ARG	1	1.001	1.002	17.642	-0.308	-0.308	0.000	0.000	0.000	0.000
325	A	324	LYS	1	0.912	0.972	18.452	-0.173	-0.173	0.000	0.000	0.000	0.000
326	A	325	PHE	0	-0.029	-0.045	17.953	0.008	0.008	0.000	0.000	0.000	0.000
327	A	326	ASN	0	-0.035	-0.023	12.232	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	327	ASP	-1	-0.866	-0.927	15.139	0.365	0.365	0.000	0.000	0.000	0.000
329	A	328	TRP	0	-0.065	-0.083	17.336	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	329	GLU	-1	-0.899	-0.962	12.603	0.552	0.552	0.000	0.000	0.000	0.000
331	A	330	ILE	0	0.068	0.049	12.228	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	331	LYS	1	0.884	0.948	13.788	-0.259	-0.259	0.000	0.000	0.000	0.000
333	A	332	GLY	0	0.013	0.025	15.788	-0.051	-0.051	0.000	0.000	0.000	0.000
334	A	333	VAL	0	-0.048	-0.018	16.662	-0.035	-0.035	0.000	0.000	0.000	0.000
335	A	334	PRO	0	-0.016	0.005	19.417	0.016	0.016	0.000	0.000	0.000	0.000
336	A	335	LEU	0	0.035	0.013	20.313	0.013	0.013	0.000	0.000	0.000	0.000
337	A	336	ARG	1	0.902	0.971	17.791	-0.303	-0.303	0.000	0.000	0.000	0.000
338	A	337	ILE	0	-0.009	-0.013	23.191	0.001	0.001	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.945	-0.971	22.736	0.248	0.248	0.000	0.000	0.000	0.000
340	A	339	VAL	0	0.041	0.011	26.556	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	340	GLY	0	0.032	0.013	30.178	0.002	0.002	0.000	0.000	0.000	0.000
342	A	341	PRO	0	0.034	-0.006	31.076	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	342	LYS	1	0.894	0.950	32.757	-0.130	-0.130	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.861	-0.949	29.815	0.149	0.149	0.000	0.000	0.000	0.000
345	A	344	ILE	0	0.046	0.038	32.948	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	345	GLU	-1	-0.985	-0.980	35.920	0.099	0.099	0.000	0.000	0.000	0.000
347	A	346	ASN	0	-0.033	-0.024	35.399	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	347	LYS	1	0.904	0.946	37.523	-0.082	-0.082	0.000	0.000	0.000	0.000
349	A	348	LYS	1	0.898	0.962	32.810	-0.110	-0.110	0.000	0.000	0.000	0.000
350	A	349	ILE	0	0.036	0.027	30.009	0.001	0.001	0.000	0.000	0.000	0.000
351	A	350	THR	0	-0.044	-0.026	25.953	0.004	0.004	0.000	0.000	0.000	0.000
352	A	351	LEU	0	-0.026	-0.013	25.250	0.003	0.003	0.000	0.000	0.000	0.000
353	A	352	PHE	0	-0.006	-0.019	15.515	0.001	0.001	0.000	0.000	0.000	0.000
354	A	353	ARG	1	0.854	0.906	19.685	-0.142	-0.142	0.000	0.000	0.000	0.000
355	A	354	ARG	1	0.714	0.906	11.487	-0.366	-0.366	0.000	0.000	0.000	0.000
356	A	355	ASP	-1	-0.683	-0.844	15.428	0.164	0.164	0.000	0.000	0.000	0.000
357	A	356	THR	0	-0.071	-0.054	14.866	0.008	0.008	0.000	0.000	0.000	0.000
358	A	357	MET	0	-0.086	-0.035	10.204	0.056	0.056	0.000	0.000	0.000	0.000
359	A	358	GLU	-1	-0.872	-0.912	15.955	0.194	0.194	0.000	0.000	0.000	0.000
360	A	359	LYS	1	0.876	0.926	18.997	-0.273	-0.273	0.000	0.000	0.000	0.000
361	A	360	PHE	0	0.016	0.016	21.666	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	361	GLN	0	-0.006	-0.003	25.363	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	362	VAL	0	0.031	0.010	28.753	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	363	ASP	-1	-0.851	-0.928	31.803	0.094	0.094	0.000	0.000	0.000	0.000
365	A	364	GLU	-1	-0.837	-0.883	35.151	0.086	0.086	0.000	0.000	0.000	0.000
366	A	365	THR	0	-0.045	-0.033	36.095	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	366	GLN	0	0.045	0.011	35.398	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	367	LEU	0	-0.002	0.018	31.231	0.000	0.000	0.000	0.000	0.000	0.000
369	A	368	MET	0	-0.012	-0.003	32.973	0.002	0.002	0.000	0.000	0.000	0.000
370	A	369	GLU	-1	-0.871	-0.943	33.701	0.063	0.063	0.000	0.000	0.000	0.000
371	A	370	VAL	0	0.015	0.008	29.271	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	371	VAL	0	-0.031	-0.014	28.705	0.002	0.002	0.000	0.000	0.000	0.000
373	A	372	GLU	-1	-0.925	-0.951	28.924	0.052	0.052	0.000	0.000	0.000	0.000
374	A	373	LYS	1	0.968	0.992	29.676	-0.059	-0.059	0.000	0.000	0.000	0.000
375	A	374	THR	0	-0.053	-0.045	24.850	0.001	0.001	0.000	0.000	0.000	0.000
376	A	375	LEU	0	0.007	0.003	24.894	0.004	0.004	0.000	0.000	0.000	0.000
377	A	376	ASN	0	-0.039	-0.020	25.526	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	377	ASN	0	0.039	0.015	23.899	0.003	0.003	0.000	0.000	0.000	0.000
379	A	378	ILE	0	0.042	0.024	20.230	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	379	MET	0	-0.034	0.016	21.587	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	380	GLU	-1	-0.956	-0.983	22.437	0.015	0.015	0.000	0.000	0.000	0.000
382	A	381	ASN	0	0.002	-0.003	18.833	0.003	0.003	0.000	0.000	0.000	0.000
383	A	382	ILE	0	0.010	-0.002	17.682	-0.020	-0.020	0.000	0.000	0.000	0.000
384	A	383	LYS	1	0.903	0.956	18.637	0.001	0.001	0.000	0.000	0.000	0.000
385	A	384	ASN	0	0.007	0.021	21.170	-0.028	-0.028	0.000	0.000	0.000	0.000
386	A	385	ARG	1	0.948	0.982	15.318	-0.082	-0.082	0.000	0.000	0.000	0.000
387	A	386	ALA	0	-0.030	-0.012	16.987	-0.037	-0.037	0.000	0.000	0.000	0.000
388	A	387	TRP	0	0.027	-0.014	18.001	-0.035	-0.035	0.000	0.000	0.000	0.000
389	A	388	GLU	-1	-0.872	-0.934	18.454	-0.068	-0.068	0.000	0.000	0.000	0.000
390	A	389	LYS	1	0.883	0.941	12.413	0.385	0.385	0.000	0.000	0.000	0.000
391	A	390	PHE	0	-0.054	-0.009	16.642	-0.042	-0.042	0.000	0.000	0.000	0.000
392	A	391	GLU	-1	-0.876	-0.964	19.349	-0.121	-0.121	0.000	0.000	0.000	0.000
393	A	392	ASN	0	-0.061	-0.029	17.233	0.021	0.021	0.000	0.000	0.000	0.000
394	A	393	PHE	0	-0.095	-0.058	13.688	-0.038	-0.038	0.000	0.000	0.000	0.000
395	A	394	ILE	0	-0.024	0.005	19.443	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	395	THR	0	-0.039	-0.003	23.114	0.008	0.008	0.000	0.000	0.000	0.000
397	A	396	ILE	0	-0.050	-0.033	25.374	0.000	0.000	0.000	0.000	0.000	0.000
398	A	397	LEU	0	-0.001	0.018	28.068	0.005	0.005	0.000	0.000	0.000	0.000
399	A	398	GLU	-1	-0.923	-0.972	30.822	-0.116	-0.116	0.000	0.000	0.000	0.000
400	A	399	ASP	-1	-0.913	-0.975	33.701	-0.105	-0.105	0.000	0.000	0.000	0.000
401	A	400	ILE	0	-0.015	-0.006	33.269	-0.011	-0.011	0.000	0.000	0.000	0.000
402	A	401	ASN	0	0.072	0.049	32.228	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	402	PRO	0	0.029	0.002	31.365	-0.012	-0.012	0.000	0.000	0.000	0.000
404	A	403	ASP	-1	-0.962	-0.997	30.000	-0.201	-0.201	0.000	0.000	0.000	0.000
405	A	404	GLU	-1	-0.919	-0.966	28.064	-0.185	-0.185	0.000	0.000	0.000	0.000
406	A	405	ILE	0	0.042	0.006	26.732	-0.022	-0.022	0.000	0.000	0.000	0.000
407	A	406	LYS	1	0.879	0.946	25.251	0.188	0.188	0.000	0.000	0.000	0.000
408	A	407	ASN	0	-0.059	-0.028	23.839	-0.046	-0.046	0.000	0.000	0.000	0.000
409	A	408	ILE	0	0.044	0.036	22.473	-0.031	-0.031	0.000	0.000	0.000	0.000
410	A	409	LEU	0	-0.049	-0.034	21.451	-0.028	-0.028	0.000	0.000	0.000	0.000
411	A	410	SER	0	-0.105	-0.049	19.135	-0.053	-0.053	0.000	0.000	0.000	0.000
412	A	411	GLU	-1	-0.960	-0.985	16.941	-0.372	-0.372	0.000	0.000	0.000	0.000
413	A	412	LYS	1	0.918	0.985	16.312	0.216	0.216	0.000	0.000	0.000	0.000
414	A	413	ARG	1	0.838	0.932	13.896	0.646	0.646	0.000	0.000	0.000	0.000
415	A	414	GLY	0	0.022	0.013	18.543	0.030	0.030	0.000	0.000	0.000	0.000
416	A	415	VAL	0	-0.033	-0.030	19.564	0.008	0.008	0.000	0.000	0.000	0.000
417	A	416	ILE	0	0.010	-0.005	23.273	0.001	0.001	0.000	0.000	0.000	0.000
418	A	417	LEU	0	-0.023	-0.004	26.320	0.010	0.010	0.000	0.000	0.000	0.000
419	A	418	VAL	0	0.033	0.033	29.402	0.001	0.001	0.000	0.000	0.000	0.000
420	A	419	PRO	0	0.012	0.017	32.574	0.005	0.005	0.000	0.000	0.000	0.000
421	A	420	PHE	0	-0.020	-0.005	36.080	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	421	LYS	1	0.932	0.954	37.951	0.088	0.088	0.000	0.000	0.000	0.000
423	A	422	GLU	-1	-0.951	-0.970	40.756	-0.077	-0.077	0.000	0.000	0.000	0.000
424	A	423	GLU	-1	-0.934	-0.977	42.205	-0.094	-0.094	0.000	0.000	0.000	0.000
425	A	424	ILE	0	-0.015	0.015	37.794	0.001	0.001	0.000	0.000	0.000	0.000
426	A	425	TYR	0	-0.025	-0.023	35.833	-0.011	-0.011	0.000	0.000	0.000	0.000
427	A	426	ASN	0	0.012	-0.012	39.004	0.000	0.000	0.000	0.000	0.000	0.000
428	A	427	GLU	-1	-0.905	-0.960	36.345	-0.133	-0.133	0.000	0.000	0.000	0.000
429	A	428	GLU	-1	-0.905	-0.942	36.306	-0.125	-0.125	0.000	0.000	0.000	0.000
430	A	429	LEU	0	0.060	0.020	33.584	-0.010	-0.010	0.000	0.000	0.000	0.000
431	A	430	GLU	-1	-0.777	-0.874	31.206	-0.175	-0.175	0.000	0.000	0.000	0.000
432	A	431	GLU	-1	-0.985	-0.957	31.767	-0.156	-0.156	0.000	0.000	0.000	0.000
433	A	432	LYS	1	0.918	0.965	33.725	0.144	0.144	0.000	0.000	0.000	0.000
434	A	433	VAL	0	-0.083	-0.069	29.096	-0.008	-0.008	0.000	0.000	0.000	0.000
435	A	434	GLU	-1	-0.919	-0.959	28.182	-0.241	-0.241	0.000	0.000	0.000	0.000
436	A	435	ALA	0	-0.098	-0.049	26.272	-0.026	-0.026	0.000	0.000	0.000	0.000
437	A	436	THR	0	-0.056	-0.057	26.925	0.001	0.001	0.000	0.000	0.000	0.000
438	A	437	ILE	0	-0.062	-0.019	28.255	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	438	LEU	0	-0.055	-0.027	25.156	0.005	0.005	0.000	0.000	0.000	0.000
440	A	439	GLY	0	0.014	0.006	29.639	0.011	0.011	0.000	0.000	0.000	0.000
441	A	440	GLU	-1	-0.963	-0.968	32.879	-0.092	-0.092	0.000	0.000	0.000	0.000
442	A	441	THR	0	0.023	0.003	30.436	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	442	GLU	-1	-0.905	-0.946	33.429	-0.085	-0.085	0.000	0.000	0.000	0.000
444	A	443	TYR	0	0.034	0.022	26.129	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	444	LYS	1	0.909	0.981	28.609	0.088	0.088	0.000	0.000	0.000	0.000
446	A	445	GLY	0	0.052	0.027	34.216	0.000	0.000	0.000	0.000	0.000	0.000
447	A	446	ASN	0	-0.037	-0.025	37.603	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	447	LYS	1	0.960	0.959	36.094	0.071	0.071	0.000	0.000	0.000	0.000
449	A	448	TYR	0	-0.040	-0.047	32.504	0.003	0.003	0.000	0.000	0.000	0.000
450	A	449	ILE	0	0.017	0.004	31.998	0.003	0.003	0.000	0.000	0.000	0.000
451	A	450	ALA	0	-0.020	-0.001	28.122	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	451	ILE	0	0.029	0.013	27.434	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	452	ALA	0	0.028	0.006	23.033	-0.012	-0.012	0.000	0.000	0.000	0.000
454	A	453	LYS	1	1.004	1.024	20.420	0.342	0.342	0.000	0.000	0.000	0.000
455	A	454	THR	0	0.036	0.035	21.462	-0.014	-0.014	0.000	0.000	0.000	0.000
456	A	455	TYR	0	-0.102	-0.057	14.544	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)