FMO DATABASE

FMODB ID: MNQQZ

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	OptAll
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	-9027513.949684
FMO2-HF: Nuclear repulsion	8841771.668665
FMO2-HF: Total energy	-185742.28102
FMO2-MP2: Total energy	-186289.646747

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.
-5.336	-2.948	1.355	-1.708	-2.036	-0.002

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 : -0.028 / q_NPA : -0.021

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	-0.826	-0.907	3.816	-2.105	-0.436	-0.013	-0.849	-0.807	0.001
4	A	3	PHE	0	0.041	0.016	6.485	0.726	0.726	0.000	0.000	0.000	0.000
5	A	4	SER	0	0.010	-0.005	8.130	0.278	0.278	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.906	-0.943	7.417	-1.723	-1.723	0.000	0.000	0.000	0.000
7	A	6	TRP	0	-0.023	-0.010	5.693	-0.170	-0.170	0.000	0.000	0.000	0.000
8	A	7	TYR	0	-0.031	-0.037	7.920	0.093	0.093	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.062	-0.055	11.323	0.035	0.035	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.837	-0.886	9.941	0.474	0.474	0.000	0.000	0.000	0.000
11	A	10	ILE	0	0.003	0.011	10.224	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.017	-0.005	12.214	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.876	-0.934	15.197	0.107	0.107	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.853	0.903	11.597	-0.386	-0.386	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.024	-0.010	15.112	0.007	0.007	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.903	-0.949	16.779	0.141	0.141	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.044	-0.022	17.093	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	17	TYR	0	0.040	-0.008	19.670	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.765	-0.850	20.115	0.022	0.022	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.008	-0.023	19.547	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.780	0.866	19.427	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	21	TYR	0	-0.001	0.019	24.177	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	PRO	0	0.026	0.021	27.489	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.001	-0.015	28.702	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.859	0.925	23.431	0.153	0.153	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.038	0.005	25.545	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	26	CYS	0	0.017	0.032	26.448	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.038	0.015	24.352	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.016	-0.020	24.927	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	TYR	0	-0.037	-0.055	23.731	0.013	0.013	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.015	0.033	21.354	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.018	-0.007	24.929	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	TYR	0	-0.016	-0.028	19.514	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.100	0.043	22.206	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	PHE	0	-0.032	-0.022	23.014	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.902	0.960	25.737	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	36	ILE	0	0.063	0.042	20.063	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.900	0.961	24.273	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.931	0.966	26.032	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	39	TYR	0	-0.028	-0.019	27.000	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	40	THR	0	-0.008	-0.020	24.576	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.010	-0.030	26.264	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.951	-0.973	30.062	0.037	0.037	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.013	0.002	27.557	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.005	-0.007	30.868	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.832	0.899	32.637	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	46	ASN	0	0.047	0.034	34.682	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.035	-0.014	32.384	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.029	0.003	35.572	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.790	-0.876	38.322	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.902	-0.958	37.870	0.007	0.007	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.072	-0.039	39.387	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.005	0.003	42.116	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	HIS	0	-0.038	-0.002	40.254	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.874	-0.936	43.017	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.850	-0.894	37.800	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.005	-0.001	42.206	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.037	-0.027	39.740	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.027	0.018	41.942	0.000	0.000	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.003	-0.016	42.325	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	MET	0	-0.010	-0.002	37.533	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.030	-0.007	41.215	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.001	0.000	41.803	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	PRO	0	0.021	0.013	45.527	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.763	-0.877	48.247	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.915	-0.955	49.641	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.042	-0.025	47.855	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.015	-0.020	42.406	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	68	ALA	0	0.047	0.027	46.375	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.840	0.919	48.973	0.028	0.028	0.000	0.000	0.000	0.000
71	A	70	GLH	0	-0.077	-0.050	41.858	0.002	0.002	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.046	-0.035	44.636	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.823	-0.903	46.305	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	73	HIS	0	-0.043	-0.029	47.872	0.002	0.002	0.000	0.000	0.000	0.000
75	A	74	ILE	0	0.020	0.015	44.353	0.002	0.002	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.739	0.881	42.114	0.052	0.052	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.049	0.005	39.359	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	PHE	0	-0.022	-0.015	38.292	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.872	-0.952	38.698	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.870	-0.929	37.994	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.762	-0.867	32.415	-0.113	-0.113	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.002	0.018	35.915	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	TYR	0	-0.019	-0.006	33.547	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	TRP	0	0.032	0.007	38.764	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	VAL	0	-0.035	-0.020	42.351	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	THR	0	0.055	0.019	44.737	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	HIS	0	-0.021	-0.012	47.579	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.043	0.030	48.467	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	GLY	0	-0.038	-0.016	48.493	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.885	0.920	49.472	0.022	0.022	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.030	0.025	52.069	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	GLN	0	-0.034	-0.016	52.335	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.003	-0.008	48.486	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.872	-0.915	52.886	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.022	-0.006	51.042	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.808	0.891	46.011	0.045	0.045	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.003	0.004	46.011	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.024	0.012	42.180	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.042	-0.021	37.524	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.834	0.920	37.244	0.021	0.021	0.000	0.000	0.000	0.000
101	A	100	PRO	0	0.032	0.033	35.459	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	THR	0	-0.058	-0.064	34.923	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	SER	0	0.019	-0.008	37.430	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.780	-0.846	39.479	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.002	0.009	42.175	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	PRO	0	-0.011	-0.011	43.357	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.020	0.007	41.444	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	TYR	0	0.017	-0.033	42.289	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	TYR	0	0.016	0.004	47.828	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	MET	0	-0.029	-0.017	48.655	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	MET	0	-0.015	0.009	45.850	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.848	0.934	50.893	0.023	0.023	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.013	-0.003	53.806	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	TRP	0	-0.055	-0.021	47.896	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.027	0.019	52.713	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.765	0.878	55.673	0.012	0.012	0.000	0.000	0.000	0.000
117	A	116	VAL	0	-0.032	-0.014	59.019	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	HIS	0	0.020	0.002	57.362	0.000	0.000	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.027	-0.017	56.705	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.812	-0.883	55.528	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.066	-0.019	51.695	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	121	PRO	0	0.023	0.014	48.536	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	ILE	0	-0.002	-0.015	48.570	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	LYS	1	0.771	0.879	43.372	0.011	0.011	0.000	0.000	0.000	0.000
125	A	124	ILE	0	0.041	0.027	43.375	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.100	-0.097	36.982	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.035	0.011	37.778	0.005	0.005	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.028	-0.024	32.518	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.038	-0.008	34.506	0.004	0.004	0.000	0.000	0.000	0.000
130	A	129	ASN	0	-0.024	-0.012	32.533	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.003	0.001	32.527	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	PHE	0	-0.010	-0.023	32.372	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.857	0.901	29.098	0.096	0.096	0.000	0.000	0.000	0.000
134	A	133	TYR	0	-0.028	-0.008	32.273	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.803	-0.885	27.221	-0.135	-0.135	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.015	-0.003	29.929	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.810	0.902	26.433	0.122	0.122	0.000	0.000	0.000	0.000
138	A	137	HIS	0	0.025	0.006	19.998	0.034	0.034	0.000	0.000	0.000	0.000
139	A	138	THR	0	0.027	0.015	22.882	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	139	ARG	1	0.903	0.948	14.909	0.334	0.334	0.000	0.000	0.000	0.000
141	A	140	PRO	0	0.074	0.032	17.801	0.014	0.014	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.020	0.005	19.287	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	142	ILE	0	0.025	0.023	17.347	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.809	0.889	21.847	0.162	0.162	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.017	0.008	23.250	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.800	0.911	25.999	0.095	0.095	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.823	-0.913	28.861	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.048	-0.014	27.856	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	MET	0	-0.014	0.003	26.511	0.008	0.008	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.071	-0.058	27.229	0.010	0.010	0.000	0.000	0.000	0.000
151	A	150	PHE	0	-0.007	0.013	29.289	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.861	0.974	31.326	0.029	0.029	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.773	-0.888	33.194	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.008	-0.012	36.013	0.004	0.004	0.000	0.000	0.000	0.000
155	A	154	HIS	0	-0.015	-0.017	38.777	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	155	THR	0	-0.011	0.002	42.003	0.003	0.003	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.054	0.029	44.676	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	157	HIS	0	-0.013	-0.024	45.102	0.003	0.003	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.010	-0.020	50.424	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	159	THR	0	0.028	0.005	52.341	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	LYS	1	0.922	0.954	46.976	0.037	0.037	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.931	-0.961	48.501	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.785	-0.870	48.293	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	163	ALA	0	0.041	0.024	45.791	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.778	-0.870	44.191	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	165	ASN	0	-0.041	-0.038	43.524	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	166	GLN	0	0.014	-0.001	41.111	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	VAL	0	0.004	0.003	38.718	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	LYS	1	0.861	0.928	38.534	0.027	0.027	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.808	-0.876	38.656	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.028	0.017	36.864	0.002	0.002	0.000	0.000	0.000	0.000
172	A	171	ILE	0	0.007	0.000	33.730	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	SER	0	-0.031	-0.024	33.815	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.013	-0.001	34.326	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	TYR	0	0.002	-0.005	30.661	0.005	0.005	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.938	0.991	29.691	0.032	0.032	0.000	0.000	0.000	0.000
177	A	176	LYS	1	0.892	0.962	29.568	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	PHE	0	0.049	0.017	27.358	0.005	0.005	0.000	0.000	0.000	0.000
179	A	178	PHE	0	0.028	0.018	24.728	0.006	0.006	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.767	-0.853	25.159	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.075	-0.048	26.636	0.008	0.008	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.013	-0.005	23.082	0.011	0.011	0.000	0.000	0.000	0.000
183	A	182	GLY	0	-0.005	-0.006	21.955	0.009	0.009	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.033	-0.019	19.924	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	PRO	0	0.010	0.012	19.306	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	TYR	0	-0.057	-0.046	22.177	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	186	LEU	0	0.011	0.003	24.687	0.003	0.003	0.000	0.000	0.000	0.000
188	A	187	ILE	0	-0.034	-0.014	26.644	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	188	SER	0	0.044	0.031	29.063	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.755	0.847	31.715	0.071	0.071	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.733	0.828	27.477	0.109	0.109	0.000	0.000	0.000	0.000
192	A	191	PRO	0	0.057	0.051	33.376	0.007	0.007	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.836	-0.921	36.372	-0.066	-0.066	0.000	0.000	0.000	0.000
194	A	193	TRP	0	-0.062	-0.033	34.745	0.010	0.010	0.000	0.000	0.000	0.000
195	A	194	ASP	-1	-0.880	-0.931	31.949	-0.107	-0.107	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.852	0.925	35.265	0.072	0.072	0.000	0.000	0.000	0.000
197	A	196	PHE	0	0.002	-0.014	35.345	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	PRO	0	0.030	-0.007	37.634	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.058	0.042	40.753	0.001	0.001	0.000	0.000	0.000	0.000
200	A	199	ALA	0	-0.064	-0.034	40.341	0.004	0.004	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.912	-0.953	42.342	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	201	TYR	0	0.014	-0.020	38.843	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	202	THR	0	-0.039	-0.025	34.188	0.003	0.003	0.000	0.000	0.000	0.000
204	A	203	MET	0	0.022	0.045	34.469	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.002	-0.003	29.506	0.003	0.003	0.000	0.000	0.000	0.000
206	A	205	PHE	0	-0.003	0.002	26.941	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.741	-0.852	24.006	-0.126	-0.126	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.015	-0.036	19.375	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	ILE	0	0.015	0.003	16.639	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.008	0.000	13.956	0.030	0.030	0.000	0.000	0.000	0.000
211	A	210	PRO	0	0.041	0.010	9.740	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	211	ASP	-1	-0.764	-0.841	11.094	-0.567	-0.567	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.031	0.025	11.901	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.846	0.919	14.247	0.526	0.526	0.000	0.000	0.000	0.000
215	A	214	THR	0	0.012	-0.008	17.490	0.016	0.016	0.000	0.000	0.000	0.000
216	A	215	MET	0	-0.056	-0.025	19.636	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	216	GLN	0	0.067	0.041	21.614	0.005	0.005	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.053	-0.030	21.958	0.003	0.003	0.000	0.000	0.000	0.000
219	A	218	ALA	0	0.003	0.005	25.044	0.011	0.011	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.082	-0.029	28.787	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	220	VAL	0	0.035	0.020	32.036	0.006	0.006	0.000	0.000	0.000	0.000
222	A	221	HIS	1	0.889	0.934	34.818	0.055	0.055	0.000	0.000	0.000	0.000
223	A	222	ASN	0	0.033	0.038	38.775	0.005	0.005	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.008	-0.004	40.992	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.066	0.047	44.467	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	GLN	0	-0.025	-0.027	47.933	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	ASN	0	-0.068	-0.027	46.086	0.002	0.002	0.000	0.000	0.000	0.000
228	A	227	PHE	0	0.045	0.023	42.669	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	SER	0	-0.022	-0.032	48.349	0.001	0.001	0.000	0.000	0.000	0.000
230	A	229	LYS	1	0.885	0.959	51.305	0.033	0.033	0.000	0.000	0.000	0.000
231	A	230	THR	0	0.045	0.032	49.310	0.002	0.002	0.000	0.000	0.000	0.000
232	A	231	PHE	0	-0.014	-0.024	47.477	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.873	-0.918	52.196	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	233	ILE	0	0.000	0.010	49.705	0.002	0.002	0.000	0.000	0.000	0.000
235	A	234	ILE	0	-0.053	-0.027	54.201	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	PHE	0	-0.023	-0.014	55.529	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.851	-0.918	58.565	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	237	THR	0	0.056	0.008	59.504	0.001	0.001	0.000	0.000	0.000	0.000
239	A	238	PRO	0	-0.003	-0.011	60.098	0.001	0.001	0.000	0.000	0.000	0.000
240	A	239	THR	0	-0.065	-0.040	63.078	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	GLY	0	-0.008	0.006	65.023	0.000	0.000	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.903	-0.937	64.409	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	242	LYS	1	0.802	0.891	61.704	0.016	0.016	0.000	0.000	0.000	0.000
244	A	243	ASP	-1	-0.744	-0.838	56.803	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	244	TYR	0	-0.051	-0.037	54.030	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	ALA	0	0.041	0.029	51.636	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.060	-0.036	49.339	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	247	GLN	0	0.019	-0.008	45.486	0.002	0.002	0.000	0.000	0.000	0.000
249	A	248	THR	0	-0.071	-0.051	41.154	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	249	CYS	0	-0.013	0.029	39.706	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	TYR	0	0.020	-0.046	35.304	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	251	GLY	0	-0.028	-0.016	33.279	0.005	0.005	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.014	0.004	28.059	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	253	SER	0	0.056	0.025	26.591	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.707	-0.831	23.733	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.910	0.957	21.749	0.115	0.115	0.000	0.000	0.000	0.000
257	A	256	VAL	0	0.009	0.028	21.301	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	257	ILE	0	0.049	0.038	20.322	0.005	0.005	0.000	0.000	0.000	0.000
259	A	258	ALA	0	-0.004	-0.001	18.040	0.015	0.015	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.029	-0.030	16.709	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	260	ILE	0	-0.023	-0.015	17.090	0.006	0.006	0.000	0.000	0.000	0.000
262	A	261	ILE	0	-0.049	-0.025	13.581	0.027	0.027	0.000	0.000	0.000	0.000
263	A	262	ALA	0	0.003	-0.008	12.531	0.034	0.034	0.000	0.000	0.000	0.000
264	A	263	ILE	0	-0.036	-0.016	12.440	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	264	HIS	1	0.781	0.888	14.414	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	265	GLY	0	0.006	0.014	11.599	0.031	0.031	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.729	-0.850	8.024	0.485	0.485	0.000	0.000	0.000	0.000
268	A	267	GLU	-1	-0.894	-0.957	2.252	-1.810	-1.091	1.368	-0.859	-1.229	-0.003
269	A	268	LYS	1	0.809	0.935	5.474	-0.490	-0.490	0.000	0.000	0.000	0.000
270	A	269	GLY	0	0.004	-0.004	8.512	-0.089	-0.089	0.000	0.000	0.000	0.000
271	A	270	LEU	0	-0.022	-0.003	11.122	-0.067	-0.067	0.000	0.000	0.000	0.000
272	A	271	ILE	0	-0.013	0.014	12.028	0.028	0.028	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.015	0.013	15.664	-0.044	-0.044	0.000	0.000	0.000	0.000
274	A	273	PRO	0	0.070	0.024	18.546	0.006	0.006	0.000	0.000	0.000	0.000
275	A	274	PRO	0	0.026	0.006	21.651	0.000	0.000	0.000	0.000	0.000	0.000
276	A	275	ILE	0	0.026	0.025	24.429	0.001	0.001	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.034	0.026	22.421	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	277	ALA	0	-0.004	0.004	22.852	0.004	0.004	0.000	0.000	0.000	0.000
279	A	278	PRO	0	-0.040	-0.022	22.574	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	279	ILE	0	-0.033	-0.008	24.311	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	280	GLN	0	-0.010	-0.011	23.770	0.012	0.012	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.025	0.003	24.379	0.009	0.009	0.000	0.000	0.000	0.000
283	A	282	VAL	0	0.010	0.017	23.229	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	283	ILE	0	-0.034	-0.003	25.421	0.009	0.009	0.000	0.000	0.000	0.000
285	A	284	VAL	0	0.005	-0.017	23.512	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	285	PRO	0	0.027	0.022	26.981	0.000	0.000	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.072	-0.039	26.025	0.008	0.008	0.000	0.000	0.000	0.000
288	A	287	ILE	0	0.010	0.007	29.437	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	288	PHE	0	0.015	-0.002	28.746	0.007	0.007	0.000	0.000	0.000	0.000
290	A	289	LYS	1	0.946	0.965	33.280	-0.103	-0.103	0.000	0.000	0.000	0.000
291	A	290	GLY	0	0.017	0.007	36.184	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	291	LYS	1	0.911	0.955	37.230	-0.089	-0.089	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.837	-0.928	36.015	0.097	0.097	0.000	0.000	0.000	0.000
294	A	293	ASP	-1	-0.874	-0.937	36.631	0.084	0.084	0.000	0.000	0.000	0.000
295	A	294	ILE	0	0.021	0.010	38.306	0.001	0.001	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.015	0.004	32.441	0.001	0.001	0.000	0.000	0.000	0.000
297	A	296	MET	0	-0.012	-0.012	34.581	0.004	0.004	0.000	0.000	0.000	0.000
298	A	297	GLU	-1	-0.874	-0.943	35.928	0.083	0.083	0.000	0.000	0.000	0.000
299	A	298	LYS	1	0.855	0.909	35.397	-0.087	-0.087	0.000	0.000	0.000	0.000
300	A	299	ALA	0	-0.016	-0.009	32.345	0.001	0.001	0.000	0.000	0.000	0.000
301	A	300	LYS	1	0.916	0.953	33.653	-0.097	-0.097	0.000	0.000	0.000	0.000
302	A	301	GLH	0	-0.056	-0.029	36.375	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	302	ILE	0	-0.005	-0.014	31.394	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	303	TYR	0	-0.008	-0.001	32.011	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	304	GLU	-1	-0.777	-0.887	34.051	0.065	0.065	0.000	0.000	0.000	0.000
306	A	305	LYS	1	0.908	0.954	36.414	-0.071	-0.071	0.000	0.000	0.000	0.000
307	A	306	LEU	0	-0.011	-0.003	30.469	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	307	LYS	1	0.834	0.896	34.289	-0.069	-0.069	0.000	0.000	0.000	0.000
309	A	308	GLY	0	-0.042	-0.005	35.325	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	309	LYS	1	0.804	0.904	32.600	-0.069	-0.069	0.000	0.000	0.000	0.000
311	A	310	PHE	0	-0.014	-0.016	29.960	0.000	0.000	0.000	0.000	0.000	0.000
312	A	311	ARG	1	0.836	0.918	26.833	-0.075	-0.075	0.000	0.000	0.000	0.000
313	A	312	VAL	0	0.002	0.004	28.340	0.011	0.011	0.000	0.000	0.000	0.000
314	A	313	HIS	0	0.019	0.004	26.450	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	314	ILE	0	0.024	0.021	28.522	0.008	0.008	0.000	0.000	0.000	0.000
316	A	315	ASP	-1	-0.760	-0.848	24.588	0.185	0.185	0.000	0.000	0.000	0.000
317	A	316	ASP	-1	-0.847	-0.939	27.901	0.114	0.114	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.714	0.830	22.167	-0.204	-0.204	0.000	0.000	0.000	0.000
319	A	318	ASP	-1	-0.894	-0.931	28.821	0.143	0.143	0.000	0.000	0.000	0.000
320	A	319	ILE	0	0.019	-0.005	22.569	0.007	0.007	0.000	0.000	0.000	0.000
321	A	320	ARG	1	0.955	0.987	17.833	-0.326	-0.326	0.000	0.000	0.000	0.000
322	A	321	PRO	0	0.072	0.024	22.382	0.020	0.020	0.000	0.000	0.000	0.000
323	A	322	GLY	0	0.003	-0.004	19.432	0.009	0.009	0.000	0.000	0.000	0.000
324	A	323	ARG	1	0.947	0.975	17.256	-0.261	-0.261	0.000	0.000	0.000	0.000
325	A	324	LYS	1	0.859	0.941	18.766	-0.154	-0.154	0.000	0.000	0.000	0.000
326	A	325	PHE	0	-0.041	-0.039	18.392	0.001	0.001	0.000	0.000	0.000	0.000
327	A	326	ASN	0	-0.012	-0.003	12.118	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	327	ASP	-1	-0.776	-0.880	15.392	0.303	0.303	0.000	0.000	0.000	0.000
329	A	328	TRP	0	-0.040	-0.054	17.595	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	329	GLU	-1	-0.873	-0.922	12.761	0.571	0.571	0.000	0.000	0.000	0.000
331	A	330	ILE	0	0.072	0.025	11.921	0.001	0.001	0.000	0.000	0.000	0.000
332	A	331	LYS	1	0.827	0.903	13.750	-0.261	-0.261	0.000	0.000	0.000	0.000
333	A	332	GLY	0	0.011	0.012	15.824	-0.045	-0.045	0.000	0.000	0.000	0.000
334	A	333	VAL	0	-0.053	-0.026	16.564	-0.034	-0.034	0.000	0.000	0.000	0.000
335	A	334	PRO	0	-0.024	-0.003	19.322	0.016	0.016	0.000	0.000	0.000	0.000
336	A	335	LEU	0	0.015	0.012	20.315	0.009	0.009	0.000	0.000	0.000	0.000
337	A	336	ARG	1	0.835	0.919	17.134	-0.323	-0.323	0.000	0.000	0.000	0.000
338	A	337	ILE	0	0.031	0.015	22.905	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.855	-0.906	22.097	0.257	0.257	0.000	0.000	0.000	0.000
340	A	339	VAL	0	0.043	0.017	26.670	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	340	GLY	0	0.050	0.026	30.386	0.002	0.002	0.000	0.000	0.000	0.000
342	A	341	PRO	0	0.008	-0.010	31.201	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	342	LYS	1	0.851	0.901	33.164	-0.123	-0.123	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.828	-0.900	30.262	0.144	0.144	0.000	0.000	0.000	0.000
345	A	344	ILE	0	0.046	0.015	33.225	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	345	GLU	-1	-0.911	-0.926	36.004	0.102	0.102	0.000	0.000	0.000	0.000
347	A	346	ASN	0	-0.047	-0.021	35.337	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	347	LYS	1	0.865	0.928	37.314	-0.085	-0.085	0.000	0.000	0.000	0.000
349	A	348	LYS	1	0.818	0.900	32.825	-0.108	-0.108	0.000	0.000	0.000	0.000
350	A	349	ILE	0	0.020	0.013	29.858	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	350	THR	0	-0.047	-0.033	25.798	0.006	0.006	0.000	0.000	0.000	0.000
352	A	351	LEU	0	-0.013	-0.010	25.258	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	352	PHE	0	-0.003	-0.012	15.297	0.001	0.001	0.000	0.000	0.000	0.000
354	A	353	ARG	1	0.820	0.892	19.460	-0.167	-0.167	0.000	0.000	0.000	0.000
355	A	354	ARG	1	0.749	0.872	10.970	-0.446	-0.446	0.000	0.000	0.000	0.000
356	A	355	ASP	-1	-0.699	-0.859	14.811	0.206	0.206	0.000	0.000	0.000	0.000
357	A	356	THR	0	-0.041	-0.037	14.747	0.007	0.007	0.000	0.000	0.000	0.000
358	A	357	MET	0	-0.068	-0.017	9.783	0.065	0.065	0.000	0.000	0.000	0.000
359	A	358	GLU	-1	-0.816	-0.856	15.650	0.202	0.202	0.000	0.000	0.000	0.000
360	A	359	LYS	1	0.819	0.879	18.936	-0.249	-0.249	0.000	0.000	0.000	0.000
361	A	360	PHE	0	0.012	0.021	21.752	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	361	GLN	0	-0.047	-0.028	25.457	0.003	0.003	0.000	0.000	0.000	0.000
363	A	362	VAL	0	0.007	0.008	28.993	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	363	ASP	-1	-0.792	-0.890	31.914	0.099	0.099	0.000	0.000	0.000	0.000
365	A	364	GLU	-1	-0.776	-0.849	35.367	0.087	0.087	0.000	0.000	0.000	0.000
366	A	365	THR	0	-0.045	-0.032	36.364	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	366	GLN	0	0.041	0.015	35.553	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	367	LEU	0	-0.009	0.015	30.631	0.000	0.000	0.000	0.000	0.000	0.000
369	A	368	MET	0	-0.002	0.006	32.692	0.003	0.003	0.000	0.000	0.000	0.000
370	A	369	GLU	-1	-0.807	-0.880	33.657	0.073	0.073	0.000	0.000	0.000	0.000
371	A	370	VAL	0	0.035	0.018	29.306	0.001	0.001	0.000	0.000	0.000	0.000
372	A	371	VAL	0	0.003	0.014	28.468	0.006	0.006	0.000	0.000	0.000	0.000
373	A	372	GLU	-1	-0.812	-0.897	28.682	0.070	0.070	0.000	0.000	0.000	0.000
374	A	373	LYS	1	0.873	0.914	29.446	-0.069	-0.069	0.000	0.000	0.000	0.000
375	A	374	THR	0	-0.020	-0.031	24.307	0.002	0.002	0.000	0.000	0.000	0.000
376	A	375	LEU	0	-0.003	-0.002	24.280	0.005	0.005	0.000	0.000	0.000	0.000
377	A	376	ASN	0	-0.067	-0.042	25.449	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	377	ASN	0	0.023	-0.003	23.891	0.008	0.008	0.000	0.000	0.000	0.000
379	A	378	ILE	0	-0.016	-0.002	20.077	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	379	MET	0	-0.032	-0.006	21.198	0.000	0.000	0.000	0.000	0.000	0.000
381	A	380	GLU	-1	-0.904	-0.946	22.611	0.050	0.050	0.000	0.000	0.000	0.000
382	A	381	ASN	0	0.021	0.023	18.680	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	382	ILE	0	0.035	0.008	17.028	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	383	LYS	1	0.766	0.880	18.448	-0.026	-0.026	0.000	0.000	0.000	0.000
385	A	384	ASN	0	-0.037	-0.007	20.913	-0.025	-0.025	0.000	0.000	0.000	0.000
386	A	385	ARG	1	0.920	0.928	13.641	-0.154	-0.154	0.000	0.000	0.000	0.000
387	A	386	ALA	0	-0.017	0.010	16.486	-0.033	-0.033	0.000	0.000	0.000	0.000
388	A	387	TRP	0	0.040	-0.002	17.556	-0.034	-0.034	0.000	0.000	0.000	0.000
389	A	388	GLU	-1	-0.915	-0.958	17.925	-0.019	-0.019	0.000	0.000	0.000	0.000
390	A	389	LYS	1	0.809	0.891	12.032	0.283	0.283	0.000	0.000	0.000	0.000
391	A	390	PHE	0	-0.021	0.008	16.326	-0.040	-0.040	0.000	0.000	0.000	0.000
392	A	391	GLU	-1	-0.758	-0.856	19.213	-0.088	-0.088	0.000	0.000	0.000	0.000
393	A	392	ASN	0	-0.028	-0.002	17.513	-0.022	-0.022	0.000	0.000	0.000	0.000
394	A	393	PHE	0	0.005	-0.009	12.980	-0.028	-0.028	0.000	0.000	0.000	0.000
395	A	394	ILE	0	0.000	0.018	19.047	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	395	THR	0	-0.035	-0.016	22.801	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	396	ILE	0	-0.040	-0.017	24.978	0.000	0.000	0.000	0.000	0.000	0.000
398	A	397	LEU	0	0.027	0.025	27.743	0.002	0.002	0.000	0.000	0.000	0.000
399	A	398	GLU	-1	-0.944	-0.988	30.577	-0.094	-0.094	0.000	0.000	0.000	0.000
400	A	399	ASP	-1	-0.871	-0.934	33.855	-0.092	-0.092	0.000	0.000	0.000	0.000
401	A	400	ILE	0	-0.033	-0.036	33.387	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	401	ASN	0	-0.008	-0.009	32.807	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	402	PRO	0	0.022	0.012	32.005	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	403	ASP	-1	-0.869	-0.969	30.708	-0.182	-0.182	0.000	0.000	0.000	0.000
405	A	404	GLU	-1	-0.901	-0.930	28.639	-0.159	-0.159	0.000	0.000	0.000	0.000
406	A	405	ILE	0	0.012	0.002	27.159	-0.020	-0.020	0.000	0.000	0.000	0.000
407	A	406	LYS	1	0.812	0.919	25.963	0.163	0.163	0.000	0.000	0.000	0.000
408	A	407	ASN	0	-0.043	0.003	24.305	-0.045	-0.045	0.000	0.000	0.000	0.000
409	A	408	ILE	0	0.071	0.030	22.642	-0.031	-0.031	0.000	0.000	0.000	0.000
410	A	409	LEU	0	-0.038	-0.026	21.542	-0.030	-0.030	0.000	0.000	0.000	0.000
411	A	410	SER	0	-0.100	-0.061	20.013	-0.040	-0.040	0.000	0.000	0.000	0.000
412	A	411	GLU	-1	-0.975	-0.982	17.601	-0.362	-0.362	0.000	0.000	0.000	0.000
413	A	412	LYS	1	0.889	0.949	16.877	0.171	0.171	0.000	0.000	0.000	0.000
414	A	413	ARG	1	0.773	0.899	12.629	0.622	0.622	0.000	0.000	0.000	0.000
415	A	414	GLY	0	-0.023	-0.007	18.228	0.030	0.030	0.000	0.000	0.000	0.000
416	A	415	VAL	0	-0.055	-0.038	19.244	0.008	0.008	0.000	0.000	0.000	0.000
417	A	416	ILE	0	0.021	0.008	23.012	0.006	0.006	0.000	0.000	0.000	0.000
418	A	417	LEU	0	-0.051	-0.023	25.929	0.008	0.008	0.000	0.000	0.000	0.000
419	A	418	VAL	0	0.059	0.043	29.112	0.000	0.000	0.000	0.000	0.000	0.000
420	A	419	PRO	0	0.002	0.006	32.417	0.004	0.004	0.000	0.000	0.000	0.000
421	A	420	PHE	0	-0.045	-0.020	35.855	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	421	LYS	1	0.896	0.946	37.582	0.073	0.073	0.000	0.000	0.000	0.000
423	A	422	GLU	-1	-0.937	-0.969	40.149	-0.062	-0.062	0.000	0.000	0.000	0.000
424	A	423	GLU	-1	-0.929	-0.976	42.226	-0.074	-0.074	0.000	0.000	0.000	0.000
425	A	424	ILE	0	0.022	0.016	37.477	0.000	0.000	0.000	0.000	0.000	0.000
426	A	425	TYR	0	-0.048	-0.036	35.045	-0.009	-0.009	0.000	0.000	0.000	0.000
427	A	426	ASN	0	-0.013	-0.024	38.431	0.001	0.001	0.000	0.000	0.000	0.000
428	A	427	GLU	-1	-0.882	-0.947	36.290	-0.107	-0.107	0.000	0.000	0.000	0.000
429	A	428	GLU	-1	-0.825	-0.891	36.227	-0.108	-0.108	0.000	0.000	0.000	0.000
430	A	429	LEU	0	-0.007	-0.003	33.670	-0.007	-0.007	0.000	0.000	0.000	0.000
431	A	430	GLU	-1	-0.805	-0.898	31.025	-0.145	-0.145	0.000	0.000	0.000	0.000
432	A	431	GLU	-1	-0.968	-0.985	31.671	-0.137	-0.137	0.000	0.000	0.000	0.000
433	A	432	LYS	1	0.830	0.902	33.563	0.108	0.108	0.000	0.000	0.000	0.000
434	A	433	VAL	0	-0.041	-0.019	29.170	-0.008	-0.008	0.000	0.000	0.000	0.000
435	A	434	GLU	-1	-0.894	-0.921	28.259	-0.215	-0.215	0.000	0.000	0.000	0.000
436	A	435	ALA	0	-0.052	-0.032	25.520	-0.027	-0.027	0.000	0.000	0.000	0.000
437	A	436	THR	0	-0.037	-0.009	26.439	0.001	0.001	0.000	0.000	0.000	0.000
438	A	437	ILE	0	0.017	0.001	27.718	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	438	LEU	0	-0.042	-0.015	24.712	0.005	0.005	0.000	0.000	0.000	0.000
440	A	439	GLY	0	0.047	0.020	29.266	0.009	0.009	0.000	0.000	0.000	0.000
441	A	440	GLU	-1	-0.814	-0.868	32.572	-0.074	-0.074	0.000	0.000	0.000	0.000
442	A	441	THR	0	-0.025	-0.027	29.973	0.001	0.001	0.000	0.000	0.000	0.000
443	A	442	GLU	-1	-0.871	-0.927	33.012	-0.059	-0.059	0.000	0.000	0.000	0.000
444	A	443	TYR	0	-0.030	-0.053	25.925	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	444	LYS	1	0.799	0.881	27.179	0.067	0.067	0.000	0.000	0.000	0.000
446	A	445	GLY	0	0.025	0.017	33.316	0.003	0.003	0.000	0.000	0.000	0.000
447	A	446	ASN	0	-0.026	-0.003	36.516	0.001	0.001	0.000	0.000	0.000	0.000
448	A	447	LYS	1	0.890	0.920	35.666	0.058	0.058	0.000	0.000	0.000	0.000
449	A	448	TYR	0	0.019	0.006	32.197	0.000	0.000	0.000	0.000	0.000	0.000
450	A	449	ILE	0	0.011	0.009	32.080	0.004	0.004	0.000	0.000	0.000	0.000
451	A	450	ALA	0	-0.002	-0.001	27.896	-0.006	-0.006	0.000	0.000	0.000	0.000
452	A	451	ILE	0	0.010	0.002	27.097	0.001	0.001	0.000	0.000	0.000	0.000
453	A	452	ALA	0	0.018	0.009	22.547	-0.011	-0.011	0.000	0.000	0.000	0.000
454	A	453	LYS	1	0.945	0.963	20.171	0.282	0.282	0.000	0.000	0.000	0.000
455	A	454	THR	0	0.038	0.030	20.855	-0.014	-0.014	0.000	0.000	0.000	0.000
456	A	455	TYR	0	-0.121	-0.087	14.237	0.005	0.005	0.000	0.000	0.000	0.000

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