FMO DATABASE

FMODB ID: 5NNNZ

Calculation Name: 3UFB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UFB

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MPU6

Base Structure: X-ray

Registration Date: 2023-09-27

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	484
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9572227.971847
FMO2-HF: Nuclear repulsion	9377720.144512
FMO2-HF: Total energy	-194507.827335
FMO2-MP2: Total energy	-195069.476562

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:12:ALA)

Summations of interaction energy for fragment #1(A:12:ALA)

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.
-2.233	-0.279	0.025	-1.086	-0.893	0.002

Interaction energy analysis for fragmet #1(A:12:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / 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	14	GLN	0	-0.056	-0.028	3.394	-1.032	0.922	0.025	-1.086	-0.893	0.002
4	A	15	PRO	0	0.021	0.004	6.005	0.342	0.342	0.000	0.000	0.000	0.000
5	A	16	MET	0	-0.013	0.017	7.974	0.043	0.043	0.000	0.000	0.000	0.000
6	A	17	THR	0	-0.042	-0.008	11.553	0.049	0.049	0.000	0.000	0.000	0.000
7	A	18	THR	0	0.037	-0.007	14.104	0.082	0.082	0.000	0.000	0.000	0.000
8	A	19	ALA	0	0.076	0.020	16.120	0.005	0.005	0.000	0.000	0.000	0.000
9	A	20	GLN	0	-0.013	-0.002	19.499	0.005	0.005	0.000	0.000	0.000	0.000
10	A	21	GLN	0	0.043	0.040	14.127	0.010	0.010	0.000	0.000	0.000	0.000
11	A	22	LEU	0	0.082	0.051	19.244	0.005	0.005	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.021	0.010	20.786	0.018	0.018	0.000	0.000	0.000	0.000
13	A	24	ALA	0	-0.041	-0.028	21.904	0.016	0.016	0.000	0.000	0.000	0.000
14	A	25	ILE	0	0.049	0.053	18.935	0.023	0.023	0.000	0.000	0.000	0.000
15	A	26	VAL	0	0.066	0.043	23.408	0.018	0.018	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.889	0.940	26.274	0.171	0.171	0.000	0.000	0.000	0.000
17	A	28	SER	0	-0.040	-0.043	25.531	0.008	0.008	0.000	0.000	0.000	0.000
18	A	29	SER	0	0.060	0.019	26.062	0.005	0.005	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.863	0.906	28.682	0.155	0.155	0.000	0.000	0.000	0.000
20	A	31	GLN	0	-0.020	0.000	31.235	0.014	0.014	0.000	0.000	0.000	0.000
21	A	32	ILE	0	-0.026	-0.019	28.392	0.011	0.011	0.000	0.000	0.000	0.000
22	A	33	MET	0	0.022	0.012	30.705	0.013	0.013	0.000	0.000	0.000	0.000
23	A	34	ARG	1	0.856	0.934	34.531	0.133	0.133	0.000	0.000	0.000	0.000
24	A	35	LYS	1	0.833	0.925	32.765	0.173	0.173	0.000	0.000	0.000	0.000
25	A	36	ASP	-1	-0.727	-0.845	36.989	-0.125	-0.125	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.786	0.859	38.916	0.114	0.114	0.000	0.000	0.000	0.000
27	A	38	GLY	0	0.039	0.038	41.034	0.006	0.006	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.038	-0.020	35.731	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	40	ASN	0	0.001	0.002	40.131	0.001	0.001	0.000	0.000	0.000	0.000
30	A	41	GLY	0	-0.005	-0.010	39.964	0.002	0.002	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.759	-0.877	35.309	-0.133	-0.133	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.035	0.032	37.063	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.751	-0.851	38.459	-0.109	-0.109	0.000	0.000	0.000	0.000
34	A	45	ARG	1	0.827	0.888	33.870	0.118	0.118	0.000	0.000	0.000	0.000
35	A	46	LEU	0	0.010	0.013	32.188	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	47	PRO	0	0.062	0.034	32.401	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	48	MET	0	-0.021	0.030	32.948	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.021	-0.015	27.718	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	50	THR	0	0.021	0.007	28.344	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	51	TRP	0	0.050	0.003	28.795	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	52	ILE	0	-0.016	0.003	26.114	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	53	MET	0	-0.013	-0.012	22.371	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	54	PHE	0	0.020	0.013	23.972	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	55	LEU	0	0.015	0.006	24.813	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.781	0.904	16.630	0.602	0.602	0.000	0.000	0.000	0.000
46	A	57	PHE	0	-0.027	-0.033	20.004	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	58	LEU	0	0.045	0.020	20.290	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.753	-0.867	21.336	-0.384	-0.384	0.000	0.000	0.000	0.000
49	A	60	ASP	-1	-0.784	-0.880	16.093	-0.651	-0.651	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.029	-0.010	16.667	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	62	GLU	-1	-0.837	-0.909	18.841	-0.226	-0.226	0.000	0.000	0.000	0.000
52	A	63	GLN	0	-0.044	-0.028	15.654	0.007	0.007	0.000	0.000	0.000	0.000
53	A	64	MET	0	-0.050	-0.003	13.747	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.917	0.952	15.935	0.269	0.269	0.000	0.000	0.000	0.000
55	A	66	GLU	-1	-0.836	-0.883	18.421	-0.321	-0.321	0.000	0.000	0.000	0.000
56	A	67	THR	0	-0.045	-0.034	12.780	0.010	0.010	0.000	0.000	0.000	0.000
57	A	68	GLU	-1	-0.902	-0.948	16.194	-0.145	-0.145	0.000	0.000	0.000	0.000
58	A	69	ALA	0	0.013	0.005	17.909	0.038	0.038	0.000	0.000	0.000	0.000
59	A	70	VAL	0	-0.017	-0.012	17.668	0.031	0.031	0.000	0.000	0.000	0.000
60	A	71	LEU	0	-0.058	-0.025	13.668	0.036	0.036	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.864	-0.893	18.144	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	73	GLY	0	-0.054	-0.018	21.426	0.016	0.016	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.880	0.947	23.293	0.080	0.080	0.000	0.000	0.000	0.000
64	A	75	SER	0	-0.027	-0.023	24.264	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	76	PHE	0	0.054	0.013	23.439	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	77	GLN	0	-0.030	-0.014	25.652	0.004	0.004	0.000	0.000	0.000	0.000
67	A	78	PRO	0	0.001	0.010	24.731	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	79	ALA	0	-0.001	0.006	26.294	0.016	0.016	0.000	0.000	0.000	0.000
69	A	80	ILE	0	-0.018	-0.016	26.758	0.010	0.010	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.853	-0.890	26.840	-0.169	-0.169	0.000	0.000	0.000	0.000
71	A	82	ALA	0	-0.004	0.007	26.498	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	83	PRO	0	-0.095	-0.043	28.015	0.015	0.015	0.000	0.000	0.000	0.000
73	A	84	TYR	0	0.006	-0.052	28.995	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	85	ARG	1	0.841	0.902	22.385	0.301	0.301	0.000	0.000	0.000	0.000
75	A	86	TRP	0	0.022	-0.003	20.341	0.024	0.024	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.751	0.804	19.221	0.391	0.391	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.805	-0.856	21.475	-0.287	-0.287	0.000	0.000	0.000	0.000
78	A	89	TRP	0	-0.025	-0.022	24.868	0.013	0.013	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.036	-0.009	24.167	0.009	0.009	0.000	0.000	0.000	0.000
80	A	91	ALA	0	-0.002	-0.008	19.580	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	92	ILE	0	-0.038	-0.009	20.941	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	93	GLU	-1	-0.840	-0.921	21.296	-0.322	-0.322	0.000	0.000	0.000	0.000
83	A	94	GLY	0	-0.062	-0.037	23.261	0.016	0.016	0.000	0.000	0.000	0.000
84	A	95	GLY	0	-0.009	0.008	26.325	0.019	0.019	0.000	0.000	0.000	0.000
85	A	96	ILE	0	-0.032	-0.011	27.800	0.013	0.013	0.000	0.000	0.000	0.000
86	A	97	THR	0	0.062	0.010	30.426	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	98	GLY	0	0.046	0.009	32.788	0.008	0.008	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.882	-0.957	36.428	-0.124	-0.124	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.914	-0.952	35.932	-0.137	-0.137	0.000	0.000	0.000	0.000
90	A	101	LEU	0	-0.040	-0.004	31.211	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	102	ILE	0	-0.023	-0.011	34.736	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	ALA	0	-0.019	-0.006	37.616	0.003	0.003	0.000	0.000	0.000	0.000
93	A	104	PHE	0	0.002	-0.005	30.822	0.003	0.003	0.000	0.000	0.000	0.000
94	A	105	ILE	0	-0.029	-0.009	31.479	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	106	ASN	0	0.025	0.001	35.454	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	107	ASN	0	-0.063	-0.020	39.104	0.005	0.005	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.871	-0.937	40.112	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	109	GLU	-1	-0.883	-0.926	40.869	-0.102	-0.102	0.000	0.000	0.000	0.000
99	A	110	ALA	0	-0.041	-0.011	38.090	0.003	0.003	0.000	0.000	0.000	0.000
100	A	111	MET	0	-0.021	0.005	36.172	0.001	0.001	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.845	0.914	33.285	0.149	0.149	0.000	0.000	0.000	0.000
102	A	113	PRO	0	0.014	-0.001	28.915	0.005	0.005	0.000	0.000	0.000	0.000
103	A	114	ASP	-1	-0.778	-0.841	30.287	-0.172	-0.172	0.000	0.000	0.000	0.000
104	A	115	GLY	0	-0.010	0.004	31.251	0.007	0.007	0.000	0.000	0.000	0.000
105	A	116	THR	0	-0.093	-0.074	34.649	0.013	0.013	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.833	0.872	36.740	0.104	0.104	0.000	0.000	0.000	0.000
107	A	118	GLY	0	0.019	0.005	38.062	0.001	0.001	0.000	0.000	0.000	0.000
108	A	119	ILE	0	0.029	0.021	37.198	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	120	GLY	0	0.068	0.060	36.732	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.015	-0.005	30.350	0.003	0.003	0.000	0.000	0.000	0.000
111	A	122	PHE	0	-0.009	-0.011	34.303	0.001	0.001	0.000	0.000	0.000	0.000
112	A	123	ALA	0	0.012	0.016	36.490	0.005	0.005	0.000	0.000	0.000	0.000
113	A	124	TYR	0	-0.014	-0.030	31.297	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	LEU	0	0.022	0.006	30.521	0.003	0.003	0.000	0.000	0.000	0.000
115	A	126	ARG	1	0.836	0.900	34.567	0.123	0.123	0.000	0.000	0.000	0.000
116	A	127	SER	0	-0.070	-0.059	37.830	0.008	0.008	0.000	0.000	0.000	0.000
117	A	128	LEU	0	-0.009	0.019	31.735	0.004	0.004	0.000	0.000	0.000	0.000
118	A	129	GLN	0	-0.045	-0.031	36.174	0.007	0.007	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.011	0.006	35.610	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	131	ASP	-1	-0.864	-0.898	35.175	-0.101	-0.101	0.000	0.000	0.000	0.000
121	A	132	ASN	0	-0.048	-0.034	35.432	0.002	0.002	0.000	0.000	0.000	0.000
122	A	133	GLY	0	-0.027	-0.016	38.582	0.004	0.004	0.000	0.000	0.000	0.000
123	A	134	GLY	0	-0.032	-0.013	38.108	0.002	0.002	0.000	0.000	0.000	0.000
124	A	135	ASP	-1	-0.802	-0.882	32.733	-0.119	-0.119	0.000	0.000	0.000	0.000
125	A	136	ARG	1	0.868	0.894	27.508	0.151	0.151	0.000	0.000	0.000	0.000
126	A	137	ARG	1	0.741	0.845	31.416	0.117	0.117	0.000	0.000	0.000	0.000
127	A	138	ASP	-1	-0.725	-0.861	33.078	-0.104	-0.104	0.000	0.000	0.000	0.000
128	A	139	VAL	0	-0.026	0.015	32.816	0.002	0.002	0.000	0.000	0.000	0.000
129	A	140	ILE	0	0.000	-0.001	28.735	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.038	0.018	32.859	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	THR	0	-0.092	-0.054	36.319	0.008	0.008	0.000	0.000	0.000	0.000
132	A	143	VAL	0	-0.008	-0.013	32.235	0.003	0.003	0.000	0.000	0.000	0.000
133	A	144	PHE	0	-0.021	-0.026	30.608	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.855	0.934	36.088	0.109	0.109	0.000	0.000	0.000	0.000
135	A	146	GLY	0	-0.012	0.019	38.596	0.006	0.006	0.000	0.000	0.000	0.000
136	A	147	MET	0	-0.053	-0.013	33.114	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	148	GLN	0	-0.035	-0.029	37.862	0.008	0.008	0.000	0.000	0.000	0.000
138	A	149	ASN	0	0.053	0.015	35.967	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	150	ARG	1	0.826	0.888	37.274	0.116	0.116	0.000	0.000	0.000	0.000
140	A	151	MET	0	-0.076	-0.009	33.346	0.002	0.002	0.000	0.000	0.000	0.000
141	A	152	ILE	0	0.030	0.006	37.692	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	ASN	0	0.006	-0.001	37.202	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	154	GLY	0	0.064	0.032	35.195	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	155	TYR	0	0.013	0.014	33.320	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.049	-0.017	32.285	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.014	-0.006	31.404	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.794	0.886	25.286	0.272	0.272	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.799	-0.893	27.766	-0.212	-0.212	0.000	0.000	0.000	0.000
149	A	160	VAL	0	-0.083	-0.056	26.961	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	161	VAL	0	0.008	0.014	25.448	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.784	-0.890	23.320	-0.337	-0.337	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.792	0.891	21.900	0.232	0.232	0.000	0.000	0.000	0.000
153	A	164	ILE	0	-0.010	-0.012	21.388	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	165	ASN	0	0.039	0.033	19.669	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	166	GLY	0	-0.011	0.000	17.004	-0.058	-0.058	0.000	0.000	0.000	0.000
156	A	167	ILE	0	-0.090	-0.040	15.973	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	168	HIS	0	0.001	-0.009	9.066	0.139	0.139	0.000	0.000	0.000	0.000
158	A	169	PHE	0	-0.009	-0.027	12.190	0.101	0.101	0.000	0.000	0.000	0.000
159	A	170	ASN	0	-0.012	0.009	8.055	-0.386	-0.386	0.000	0.000	0.000	0.000
160	A	171	SER	0	0.060	0.018	10.476	0.095	0.095	0.000	0.000	0.000	0.000
161	A	172	SER	0	0.092	0.029	13.295	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.894	-0.927	15.863	-0.130	-0.130	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.809	-0.909	10.770	-0.765	-0.765	0.000	0.000	0.000	0.000
164	A	175	MET	0	0.019	0.031	15.367	0.012	0.012	0.000	0.000	0.000	0.000
165	A	176	HIS	0	0.033	0.021	17.873	0.014	0.014	0.000	0.000	0.000	0.000
166	A	177	THR	0	-0.058	-0.038	17.711	0.043	0.043	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.020	-0.012	15.832	0.032	0.032	0.000	0.000	0.000	0.000
168	A	179	SER	0	-0.011	-0.013	19.908	0.021	0.021	0.000	0.000	0.000	0.000
169	A	180	ARG	1	0.852	0.912	20.582	0.186	0.186	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.022	0.004	19.870	0.018	0.018	0.000	0.000	0.000	0.000
171	A	182	TYR	0	0.029	-0.004	23.717	0.012	0.012	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.708	-0.793	25.397	-0.112	-0.112	0.000	0.000	0.000	0.000
173	A	184	THR	0	-0.008	-0.020	27.270	0.018	0.018	0.000	0.000	0.000	0.000
174	A	185	MET	0	-0.075	-0.036	23.162	0.007	0.007	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.009	-0.007	28.784	0.009	0.009	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.841	0.934	30.481	0.118	0.118	0.000	0.000	0.000	0.000
177	A	188	GLU	-1	-0.814	-0.900	31.248	-0.089	-0.089	0.000	0.000	0.000	0.000
178	A	189	MET	0	-0.113	-0.070	29.418	0.004	0.004	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.753	0.858	34.065	0.103	0.103	0.000	0.000	0.000	0.000
180	A	191	ASP	-1	-0.715	-0.840	36.207	-0.078	-0.078	0.000	0.000	0.000	0.000
181	A	192	ALA	0	-0.072	-0.012	36.007	0.006	0.006	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.074	-0.057	38.102	0.000	0.000	0.000	0.000	0.000	0.000
183	A	194	GLY	0	-0.041	-0.002	40.525	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.896	-0.958	40.614	-0.080	-0.080	0.000	0.000	0.000	0.000
185	A	196	SER	0	-0.050	-0.014	41.790	0.000	0.000	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.012	-0.008	42.771	0.005	0.005	0.000	0.000	0.000	0.000
187	A	198	GLU	-1	-0.828	-0.886	37.952	-0.097	-0.097	0.000	0.000	0.000	0.000
188	A	199	PHE	0	-0.002	-0.010	40.757	0.003	0.003	0.000	0.000	0.000	0.000
189	A	200	TYR	0	-0.041	-0.019	31.703	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	201	THR	0	0.029	0.026	36.604	0.005	0.005	0.000	0.000	0.000	0.000
191	A	202	PRO	0	0.005	0.023	34.947	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.932	0.918	28.422	0.121	0.121	0.000	0.000	0.000	0.000
193	A	204	PRO	0	-0.008	0.008	32.145	0.001	0.001	0.000	0.000	0.000	0.000
194	A	205	VAL	0	0.055	0.037	33.784	0.003	0.003	0.000	0.000	0.000	0.000
195	A	206	VAL	0	-0.041	-0.016	33.225	0.002	0.002	0.000	0.000	0.000	0.000
196	A	207	ARG	1	0.790	0.874	25.455	0.087	0.087	0.000	0.000	0.000	0.000
197	A	208	PHE	0	0.055	0.033	32.865	0.003	0.003	0.000	0.000	0.000	0.000
198	A	209	MET	0	-0.027	-0.009	36.087	0.002	0.002	0.000	0.000	0.000	0.000
199	A	210	VAL	0	-0.006	-0.010	32.796	0.001	0.001	0.000	0.000	0.000	0.000
200	A	211	GLU	-1	-0.910	-0.956	33.959	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	212	VAL	0	-0.022	-0.017	35.377	0.003	0.003	0.000	0.000	0.000	0.000
202	A	213	MET	0	-0.075	-0.027	38.294	0.002	0.002	0.000	0.000	0.000	0.000
203	A	214	ASP	-1	-0.814	-0.885	34.759	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	215	PRO	0	-0.036	-0.010	34.786	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	GLN	0	-0.040	-0.011	34.469	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	LEU	0	0.013	-0.012	29.693	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	218	GLY	0	0.012	0.009	34.076	0.005	0.005	0.000	0.000	0.000	0.000
208	A	219	GLU	-1	-0.837	-0.859	37.065	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	220	SER	0	-0.041	-0.046	37.649	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	221	VAL	0	0.020	-0.008	36.232	0.003	0.003	0.000	0.000	0.000	0.000
211	A	222	LEU	0	-0.020	-0.008	39.235	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	223	ASP	-1	-0.729	-0.862	38.572	-0.066	-0.066	0.000	0.000	0.000	0.000
213	A	224	PRO	0	-0.041	-0.021	40.722	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	225	ALA	0	0.015	0.012	41.996	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	CYS	0	-0.039	0.008	37.054	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	227	GLY	0	0.050	0.024	36.693	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	228	THR	0	-0.095	-0.091	32.081	0.000	0.000	0.000	0.000	0.000	0.000
218	A	229	GLY	0	0.025	0.002	32.169	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	230	GLY	0	-0.043	-0.011	32.361	0.002	0.002	0.000	0.000	0.000	0.000
220	A	231	PHE	0	0.074	0.019	32.577	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	232	LEU	0	0.030	0.017	33.974	0.002	0.002	0.000	0.000	0.000	0.000
222	A	233	VAL	0	-0.015	-0.010	27.686	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.803	-0.869	28.967	-0.077	-0.077	0.000	0.000	0.000	0.000
224	A	235	ALA	0	0.037	0.010	30.273	0.004	0.004	0.000	0.000	0.000	0.000
225	A	236	PHE	0	0.013	0.010	25.357	0.004	0.004	0.000	0.000	0.000	0.000
226	A	237	GLU	-1	-0.766	-0.880	24.623	-0.130	-0.130	0.000	0.000	0.000	0.000
227	A	238	HIS	0	-0.074	-0.052	26.641	0.002	0.002	0.000	0.000	0.000	0.000
228	A	239	LEU	0	0.024	0.020	29.352	0.007	0.007	0.000	0.000	0.000	0.000
229	A	240	GLU	-1	-0.866	-0.954	22.122	-0.140	-0.140	0.000	0.000	0.000	0.000
230	A	241	ARG	1	0.768	0.879	25.089	0.068	0.068	0.000	0.000	0.000	0.000
231	A	242	GLN	0	0.012	0.007	26.120	0.010	0.010	0.000	0.000	0.000	0.000
232	A	243	CYS	0	-0.063	-0.006	25.210	0.005	0.005	0.000	0.000	0.000	0.000
233	A	244	LYS	1	0.771	0.877	25.301	0.015	0.015	0.000	0.000	0.000	0.000
234	A	245	THR	0	-0.048	-0.028	26.091	0.008	0.008	0.000	0.000	0.000	0.000
235	A	246	VAL	0	0.025	0.013	25.275	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	247	GLU	-1	-0.867	-0.945	27.287	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	248	ASP	-1	-0.811	-0.895	28.227	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	249	ARG	1	0.830	0.877	21.690	0.100	0.100	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.956	-0.977	27.399	-0.071	-0.071	0.000	0.000	0.000	0.000
240	A	251	VAL	0	-0.002	-0.003	30.209	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	252	LEU	0	0.003	0.015	25.940	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	253	GLN	0	-0.059	-0.026	25.858	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	254	GLU	-1	-0.900	-0.952	29.753	-0.091	-0.091	0.000	0.000	0.000	0.000
244	A	255	SER	0	-0.039	-0.020	32.798	0.008	0.008	0.000	0.000	0.000	0.000
245	A	256	SER	0	-0.047	-0.029	34.608	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	257	ILE	0	-0.010	-0.004	33.380	0.005	0.005	0.000	0.000	0.000	0.000
247	A	258	PHE	0	-0.010	-0.016	36.730	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	259	GLY	0	0.037	-0.009	39.022	0.001	0.001	0.000	0.000	0.000	0.000
249	A	260	GLY	0	-0.005	0.018	40.129	0.000	0.000	0.000	0.000	0.000	0.000
250	A	261	GLU	-1	-0.816	-0.882	38.934	-0.079	-0.079	0.000	0.000	0.000	0.000
251	A	262	ALA	0	0.077	0.051	41.685	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.791	0.877	40.179	0.077	0.077	0.000	0.000	0.000	0.000
253	A	264	SER	0	0.019	0.010	39.469	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	265	LEU	0	0.038	0.012	33.309	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	266	PRO	0	-0.001	-0.020	34.967	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	267	TYR	0	0.059	0.031	35.145	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	268	LEU	0	-0.033	0.002	34.158	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	269	LEU	0	-0.024	-0.022	29.650	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	270	VAL	0	0.019	0.029	30.652	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	271	GLN	0	-0.014	-0.018	31.483	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	272	MET	0	-0.025	-0.001	28.173	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	273	ASN	0	0.026	0.001	26.555	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	274	LEU	0	0.022	0.022	26.510	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	275	LEU	0	0.021	0.019	27.598	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.066	-0.040	22.196	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	277	HIS	1	0.748	0.854	22.703	0.152	0.152	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.029	0.020	24.096	0.001	0.001	0.000	0.000	0.000	0.000
268	A	279	LEU	0	-0.056	-0.006	25.571	0.009	0.009	0.000	0.000	0.000	0.000
269	A	280	GLU	-1	-0.759	-0.869	29.039	-0.149	-0.149	0.000	0.000	0.000	0.000
270	A	281	TYR	0	-0.007	-0.034	30.872	0.000	0.000	0.000	0.000	0.000	0.000
271	A	282	PRO	0	-0.014	0.010	31.800	0.008	0.008	0.000	0.000	0.000	0.000
272	A	283	ARG	1	0.902	0.964	34.546	0.080	0.080	0.000	0.000	0.000	0.000
273	A	284	ILE	0	-0.029	-0.011	35.834	0.005	0.005	0.000	0.000	0.000	0.000
274	A	285	ASP	-1	-0.759	-0.871	39.271	-0.068	-0.068	0.000	0.000	0.000	0.000
275	A	286	PRO	0	-0.005	-0.002	42.067	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.881	-0.931	43.208	-0.061	-0.061	0.000	0.000	0.000	0.000
277	A	288	ASN	0	-0.041	-0.037	46.357	0.000	0.000	0.000	0.000	0.000	0.000
278	A	289	SER	0	0.016	-0.017	45.328	0.001	0.001	0.000	0.000	0.000	0.000
279	A	290	LEU	0	-0.025	0.000	48.047	0.002	0.002	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.703	0.818	47.324	0.063	0.063	0.000	0.000	0.000	0.000
281	A	292	PHE	0	0.013	0.006	48.458	0.001	0.001	0.000	0.000	0.000	0.000
282	A	293	PRO	0	0.015	0.007	53.848	0.001	0.001	0.000	0.000	0.000	0.000
283	A	294	LEU	0	0.047	0.028	53.455	0.000	0.000	0.000	0.000	0.000	0.000
284	A	295	ARG	1	0.780	0.873	56.167	0.034	0.034	0.000	0.000	0.000	0.000
285	A	296	GLU	-1	-0.850	-0.919	57.249	-0.034	-0.034	0.000	0.000	0.000	0.000
286	A	297	MET	0	-0.063	0.009	51.573	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	298	GLY	0	0.015	0.003	53.744	0.002	0.002	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.770	-0.867	51.935	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	300	LYS	1	0.830	0.905	49.913	0.040	0.040	0.000	0.000	0.000	0.000
290	A	301	ASP	-1	-0.807	-0.870	48.428	-0.043	-0.043	0.000	0.000	0.000	0.000
291	A	302	ARG	1	0.755	0.873	47.784	0.031	0.031	0.000	0.000	0.000	0.000
292	A	303	VAL	0	0.028	0.011	42.616	0.000	0.000	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.783	-0.844	41.581	-0.034	-0.034	0.000	0.000	0.000	0.000
294	A	305	VAL	0	0.043	0.029	38.784	0.003	0.003	0.000	0.000	0.000	0.000
295	A	306	ILE	0	-0.039	-0.020	41.660	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	307	LEU	0	0.002	0.009	36.580	0.003	0.003	0.000	0.000	0.000	0.000
297	A	308	THR	0	-0.022	-0.035	39.813	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	309	ASN	0	0.016	-0.021	40.215	0.007	0.007	0.000	0.000	0.000	0.000
299	A	310	PRO	0	0.015	0.019	42.661	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	311	PRO	0	0.009	0.000	45.695	0.000	0.000	0.000	0.000	0.000	0.000
301	A	312	PHE	0	0.017	-0.004	44.973	0.003	0.003	0.000	0.000	0.000	0.000
302	A	313	GLY	0	-0.013	-0.006	48.933	0.003	0.003	0.000	0.000	0.000	0.000
303	A	314	GLY	0	-0.015	-0.002	50.867	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	315	GLU	-1	-0.947	-0.973	53.419	-0.033	-0.033	0.000	0.000	0.000	0.000
305	A	316	GLU	-1	-0.819	-0.876	52.715	-0.050	-0.050	0.000	0.000	0.000	0.000
306	A	317	GLU	-1	-0.835	-0.887	56.329	-0.036	-0.036	0.000	0.000	0.000	0.000
307	A	318	LYS	1	0.900	0.890	58.951	0.035	0.035	0.000	0.000	0.000	0.000
308	A	319	GLY	0	-0.045	-0.016	60.411	0.001	0.001	0.000	0.000	0.000	0.000
309	A	320	ILE	0	-0.021	-0.002	54.250	0.000	0.000	0.000	0.000	0.000	0.000
310	A	321	LEU	0	0.034	0.020	57.706	0.000	0.000	0.000	0.000	0.000	0.000
311	A	322	GLY	0	0.033	0.024	60.077	0.001	0.001	0.000	0.000	0.000	0.000
312	A	323	ASN	0	-0.058	-0.019	55.747	0.002	0.002	0.000	0.000	0.000	0.000
313	A	324	PHE	0	-0.028	-0.019	54.037	0.000	0.000	0.000	0.000	0.000	0.000
314	A	325	PRO	0	0.030	0.016	59.321	0.001	0.001	0.000	0.000	0.000	0.000
315	A	326	GLU	-1	-0.876	-0.940	62.469	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	327	ASP	-1	-0.861	-0.920	64.619	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	328	MET	0	-0.059	-0.039	60.259	0.000	0.000	0.000	0.000	0.000	0.000
318	A	329	GLN	0	-0.061	-0.015	60.543	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	330	THR	0	-0.039	-0.043	58.472	0.000	0.000	0.000	0.000	0.000	0.000
320	A	331	ALA	0	0.049	0.008	59.428	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	332	GLU	-1	-0.803	-0.865	55.992	-0.033	-0.033	0.000	0.000	0.000	0.000
322	A	333	THR	0	0.007	-0.027	50.380	0.001	0.001	0.000	0.000	0.000	0.000
323	A	334	ALA	0	0.009	0.006	50.695	0.000	0.000	0.000	0.000	0.000	0.000
324	A	335	MET	0	-0.007	0.009	51.752	0.000	0.000	0.000	0.000	0.000	0.000
325	A	336	LEU	0	-0.011	0.007	54.051	0.001	0.001	0.000	0.000	0.000	0.000
326	A	337	PHE	0	0.032	-0.013	45.924	0.000	0.000	0.000	0.000	0.000	0.000
327	A	338	LEU	0	-0.013	0.004	50.144	0.000	0.000	0.000	0.000	0.000	0.000
328	A	339	GLN	0	0.059	0.009	51.696	0.001	0.001	0.000	0.000	0.000	0.000
329	A	340	LEU	0	-0.027	-0.013	47.931	0.001	0.001	0.000	0.000	0.000	0.000
330	A	341	ILE	0	-0.012	-0.012	46.540	0.000	0.000	0.000	0.000	0.000	0.000
331	A	342	MET	0	-0.019	0.007	48.978	0.001	0.001	0.000	0.000	0.000	0.000
332	A	343	ARG	1	0.858	0.942	51.926	0.032	0.032	0.000	0.000	0.000	0.000
333	A	344	LYS	1	0.897	0.932	46.949	0.048	0.048	0.000	0.000	0.000	0.000
334	A	345	LEU	0	0.016	0.036	46.101	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	346	LYS	1	0.809	0.893	44.039	0.037	0.037	0.000	0.000	0.000	0.000
336	A	347	ARG	1	0.874	0.899	49.251	0.026	0.026	0.000	0.000	0.000	0.000
337	A	348	PRO	0	0.066	0.039	51.403	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	349	GLY	0	0.009	0.024	51.690	0.000	0.000	0.000	0.000	0.000	0.000
339	A	350	HIS	1	0.714	0.822	49.896	0.023	0.023	0.000	0.000	0.000	0.000
340	A	351	GLY	0	0.031	0.016	46.357	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	352	SER	0	0.029	0.022	45.397	0.001	0.001	0.000	0.000	0.000	0.000
342	A	353	ASP	-1	-0.896	-0.952	47.322	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	354	ASN	0	-0.039	-0.050	48.019	0.001	0.001	0.000	0.000	0.000	0.000
344	A	355	GLY	0	0.005	0.014	49.179	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	356	GLY	0	-0.035	-0.008	45.805	0.000	0.000	0.000	0.000	0.000	0.000
346	A	357	ARG	1	0.697	0.796	39.328	0.032	0.032	0.000	0.000	0.000	0.000
347	A	358	ALA	0	-0.009	-0.011	44.091	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	359	ALA	0	0.032	0.017	41.396	0.003	0.003	0.000	0.000	0.000	0.000
349	A	360	VAL	0	-0.038	-0.026	43.019	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	361	VAL	0	-0.013	0.002	41.439	0.003	0.003	0.000	0.000	0.000	0.000
351	A	362	VAL	0	-0.013	-0.008	44.685	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	363	PRO	0	0.032	0.033	48.218	0.001	0.001	0.000	0.000	0.000	0.000
353	A	364	ASN	0	0.064	0.015	50.021	0.001	0.001	0.000	0.000	0.000	0.000
354	A	365	GLY	0	0.017	0.018	52.997	0.001	0.001	0.000	0.000	0.000	0.000
355	A	366	THR	0	0.046	0.008	52.135	0.000	0.000	0.000	0.000	0.000	0.000
356	A	367	LEU	0	-0.025	0.004	51.767	0.001	0.001	0.000	0.000	0.000	0.000
357	A	368	PHE	0	-0.001	-0.003	55.545	0.001	0.001	0.000	0.000	0.000	0.000
358	A	369	SER	0	-0.022	0.007	57.614	0.001	0.001	0.000	0.000	0.000	0.000
359	A	370	ASP	-1	-0.821	-0.911	59.969	-0.022	-0.022	0.000	0.000	0.000	0.000
360	A	371	GLY	0	0.030	0.012	63.054	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	372	ILE	0	-0.007	-0.003	62.088	0.000	0.000	0.000	0.000	0.000	0.000
362	A	373	SER	0	0.014	-0.020	59.038	0.000	0.000	0.000	0.000	0.000	0.000
363	A	374	ALA	0	0.003	0.010	59.846	0.000	0.000	0.000	0.000	0.000	0.000
364	A	375	ARG	1	0.769	0.853	62.037	0.022	0.022	0.000	0.000	0.000	0.000
365	A	376	ILE	0	-0.030	-0.010	56.762	0.000	0.000	0.000	0.000	0.000	0.000
366	A	377	LYS	1	0.802	0.884	56.594	0.024	0.024	0.000	0.000	0.000	0.000
367	A	378	GLU	-1	-0.801	-0.867	58.718	-0.017	-0.017	0.000	0.000	0.000	0.000
368	A	379	GLU	-1	-0.844	-0.913	59.312	-0.021	-0.021	0.000	0.000	0.000	0.000
369	A	380	LEU	0	0.004	-0.010	52.744	0.000	0.000	0.000	0.000	0.000	0.000
370	A	381	LEU	0	0.038	0.014	56.376	0.001	0.001	0.000	0.000	0.000	0.000
371	A	382	LYS	1	0.855	0.935	58.242	0.016	0.016	0.000	0.000	0.000	0.000
372	A	383	ASN	0	-0.108	-0.058	56.908	0.001	0.001	0.000	0.000	0.000	0.000
373	A	384	PHE	0	-0.014	-0.004	51.787	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	385	ASN	0	0.031	0.040	51.137	0.001	0.001	0.000	0.000	0.000	0.000
375	A	386	LEU	0	-0.038	-0.030	50.659	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	387	HIS	0	0.075	0.045	46.089	0.002	0.002	0.000	0.000	0.000	0.000
377	A	388	THR	0	-0.028	-0.025	46.770	0.003	0.003	0.000	0.000	0.000	0.000
378	A	389	ILE	0	-0.011	0.009	48.938	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	390	VAL	0	0.017	0.017	43.676	0.002	0.002	0.000	0.000	0.000	0.000
380	A	391	ARG	1	0.743	0.838	46.925	0.020	0.020	0.000	0.000	0.000	0.000
381	A	392	LEU	0	0.019	0.010	41.997	0.001	0.001	0.000	0.000	0.000	0.000
382	A	393	PRO	0	0.012	0.003	44.020	0.000	0.000	0.000	0.000	0.000	0.000
383	A	394	GLU	-1	-0.907	-0.950	45.760	-0.031	-0.031	0.000	0.000	0.000	0.000
384	A	395	GLY	0	-0.014	-0.027	44.098	0.001	0.001	0.000	0.000	0.000	0.000
385	A	396	VAL	0	-0.035	-0.013	40.251	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	397	PHE	0	0.004	-0.001	39.923	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	398	ALA	0	0.006	0.030	41.129	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	399	PRO	0	-0.078	-0.056	38.871	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	400	TYR	0	-0.041	-0.051	37.234	0.002	0.002	0.000	0.000	0.000	0.000
390	A	401	THR	0	0.012	-0.003	43.283	0.003	0.003	0.000	0.000	0.000	0.000
391	A	402	ASP	-1	-0.772	-0.873	44.804	-0.040	-0.040	0.000	0.000	0.000	0.000
392	A	403	ILE	0	-0.041	-0.002	46.947	0.002	0.002	0.000	0.000	0.000	0.000
393	A	404	ALA	0	0.050	0.024	46.950	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	405	GLY	0	-0.025	-0.004	45.807	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	406	ASN	0	-0.040	-0.030	46.812	0.004	0.004	0.000	0.000	0.000	0.000
396	A	407	LEU	0	-0.001	-0.004	41.571	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	408	LEU	0	0.010	0.011	45.508	0.003	0.003	0.000	0.000	0.000	0.000
398	A	409	PHE	0	0.037	-0.002	41.521	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	410	PHE	0	0.001	0.002	46.808	0.002	0.002	0.000	0.000	0.000	0.000
400	A	411	ASP	-1	-0.760	-0.841	47.422	-0.020	-0.020	0.000	0.000	0.000	0.000
401	A	412	ARG	1	0.843	0.931	49.288	0.023	0.023	0.000	0.000	0.000	0.000
402	A	413	SER	0	-0.029	-0.046	51.790	0.001	0.001	0.000	0.000	0.000	0.000
403	A	414	GLY	0	-0.031	-0.016	53.290	0.001	0.001	0.000	0.000	0.000	0.000
404	A	415	PRO	0	-0.048	-0.005	56.008	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	416	THR	0	0.000	-0.021	55.737	0.000	0.000	0.000	0.000	0.000	0.000
406	A	417	ASP	-1	-0.888	-0.930	57.387	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	418	ASP	-1	-0.806	-0.877	56.412	-0.007	-0.007	0.000	0.000	0.000	0.000
408	A	419	ILE	0	-0.015	0.001	53.409	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	420	TRP	0	0.016	0.000	50.637	0.001	0.001	0.000	0.000	0.000	0.000
410	A	421	TYR	0	-0.025	-0.036	51.198	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	422	TYR	0	-0.019	-0.064	45.195	0.002	0.002	0.000	0.000	0.000	0.000
412	A	423	GLN	0	0.011	0.020	47.710	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	424	ILE	0	0.053	0.032	41.548	0.002	0.002	0.000	0.000	0.000	0.000
414	A	425	THR	0	-0.023	-0.015	45.247	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	426	VAL	0	-0.040	-0.016	43.005	0.000	0.000	0.000	0.000	0.000	0.000
416	A	427	PRO	0	0.008	0.005	40.129	0.001	0.001	0.000	0.000	0.000	0.000
417	A	428	GLU	-1	-0.834	-0.924	43.356	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	429	GLY	0	-0.076	-0.030	44.693	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	430	ARG	1	0.755	0.887	38.461	0.026	0.026	0.000	0.000	0.000	0.000
420	A	431	LYS	1	0.948	0.957	45.734	0.018	0.018	0.000	0.000	0.000	0.000
421	A	432	LYS	1	0.827	0.914	45.503	0.038	0.038	0.000	0.000	0.000	0.000
422	A	433	TYR	0	-0.053	-0.044	39.996	0.000	0.000	0.000	0.000	0.000	0.000
423	A	434	THR	0	-0.042	-0.045	40.146	0.000	0.000	0.000	0.000	0.000	0.000
424	A	435	LYS	1	0.848	0.907	35.277	0.084	0.084	0.000	0.000	0.000	0.000
425	A	436	THR	0	-0.040	-0.023	35.741	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	437	LYS	1	0.918	0.963	35.959	0.034	0.034	0.000	0.000	0.000	0.000
427	A	438	PRO	0	0.074	0.046	34.040	0.004	0.004	0.000	0.000	0.000	0.000
428	A	439	MET	0	0.020	0.024	37.142	0.003	0.003	0.000	0.000	0.000	0.000
429	A	440	GLU	-1	-0.915	-0.947	32.199	-0.036	-0.036	0.000	0.000	0.000	0.000
430	A	441	SER	0	0.004	-0.029	30.715	0.001	0.001	0.000	0.000	0.000	0.000
431	A	442	HIS	0	0.017	0.006	32.805	0.004	0.004	0.000	0.000	0.000	0.000
432	A	443	GLU	-1	-0.771	-0.868	34.953	-0.023	-0.023	0.000	0.000	0.000	0.000
433	A	444	PHE	0	-0.006	-0.019	36.668	0.000	0.000	0.000	0.000	0.000	0.000
434	A	445	ASP	-1	-0.853	-0.920	34.866	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	446	GLU	-1	-0.912	-0.912	37.625	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	447	CYS	0	-0.033	-0.008	41.364	0.001	0.001	0.000	0.000	0.000	0.000
437	A	448	LEU	0	0.029	0.002	35.462	0.000	0.000	0.000	0.000	0.000	0.000
438	A	449	ASN	0	-0.065	-0.043	37.491	0.004	0.004	0.000	0.000	0.000	0.000
439	A	450	TRP	0	-0.031	-0.010	40.859	0.001	0.001	0.000	0.000	0.000	0.000
440	A	451	TRP	0	0.043	0.024	41.841	0.000	0.000	0.000	0.000	0.000	0.000
441	A	452	SER	0	0.000	0.001	42.865	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	453	ASN	0	-0.121	-0.059	42.757	0.002	0.002	0.000	0.000	0.000	0.000
443	A	454	ARG	1	0.813	0.909	45.626	0.011	0.011	0.000	0.000	0.000	0.000
444	A	455	ILE	0	0.002	0.002	49.193	0.001	0.001	0.000	0.000	0.000	0.000
445	A	456	VAL	0	0.000	0.001	51.181	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	457	ASN	0	-0.015	-0.015	48.081	0.000	0.000	0.000	0.000	0.000	0.000
447	A	458	GLN	0	0.041	0.028	50.621	0.000	0.000	0.000	0.000	0.000	0.000
448	A	459	ASN	0	0.010	0.003	47.666	0.000	0.000	0.000	0.000	0.000	0.000
449	A	460	ALA	0	0.009	0.023	49.106	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	461	TRP	0	-0.049	-0.049	51.047	0.002	0.002	0.000	0.000	0.000	0.000
451	A	462	LYS	1	0.789	0.871	53.765	0.005	0.005	0.000	0.000	0.000	0.000
452	A	463	GLU	-1	-0.799	-0.873	56.371	-0.012	-0.012	0.000	0.000	0.000	0.000
453	A	464	SER	0	0.022	0.010	58.407	0.000	0.000	0.000	0.000	0.000	0.000
454	A	465	ALA	0	0.038	0.007	59.288	0.000	0.000	0.000	0.000	0.000	0.000
455	A	466	SER	0	-0.081	-0.047	61.040	0.000	0.000	0.000	0.000	0.000	0.000
456	A	467	GLU	-1	-0.802	-0.887	63.497	-0.012	-0.012	0.000	0.000	0.000	0.000
457	A	468	ILE	0	-0.024	-0.018	58.574	0.000	0.000	0.000	0.000	0.000	0.000
458	A	469	ILE	0	-0.033	-0.002	61.776	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	470	LYS	1	0.800	0.912	64.761	0.014	0.014	0.000	0.000	0.000	0.000
460	A	471	TYR	0	-0.005	-0.041	66.898	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	472	SER	0	-0.023	-0.015	71.422	0.000	0.000	0.000	0.000	0.000	0.000
462	A	473	GLU	-1	-0.834	-0.903	75.011	-0.012	-0.012	0.000	0.000	0.000	0.000
463	A	474	SER	0	-0.078	-0.058	77.901	0.000	0.000	0.000	0.000	0.000	0.000
464	A	475	GLY	0	-0.024	-0.008	74.111	0.000	0.000	0.000	0.000	0.000	0.000
465	A	476	GLN	0	-0.040	-0.009	72.303	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	477	LEU	0	-0.012	0.001	64.902	0.000	0.000	0.000	0.000	0.000	0.000
467	A	478	ILE	0	-0.064	-0.042	69.066	0.000	0.000	0.000	0.000	0.000	0.000
468	A	479	ASP	-1	-0.849	-0.939	64.345	-0.018	-0.018	0.000	0.000	0.000	0.000
469	A	480	VAL	0	-0.002	-0.002	60.142	0.001	0.001	0.000	0.000	0.000	0.000
470	A	481	ASN	0	0.021	0.033	59.962	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	482	LEU	0	0.063	0.028	54.833	0.001	0.001	0.000	0.000	0.000	0.000
472	A	483	ASP	-1	-0.807	-0.863	55.769	-0.021	-0.021	0.000	0.000	0.000	0.000
473	A	484	ARG	1	0.746	0.862	56.478	0.015	0.015	0.000	0.000	0.000	0.000
474	A	485	LYS	1	0.834	0.905	55.585	0.018	0.018	0.000	0.000	0.000	0.000
475	A	486	ASN	0	0.056	0.026	52.467	0.002	0.002	0.000	0.000	0.000	0.000
476	A	487	PRO	0	0.010	0.018	55.602	0.000	0.000	0.000	0.000	0.000	0.000
477	A	488	ASN	0	-0.071	-0.031	54.713	0.002	0.002	0.000	0.000	0.000	0.000
478	A	489	SER	0	-0.058	-0.035	54.730	0.000	0.000	0.000	0.000	0.000	0.000
479	A	490	LEU	0	0.057	0.018	56.426	0.000	0.000	0.000	0.000	0.000	0.000
480	A	491	GLU	-1	-0.912	-0.970	55.698	-0.013	-0.013	0.000	0.000	0.000	0.000
481	A	492	VAL	0	-0.059	-0.035	58.823	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	493	LEU	0	-0.071	-0.019	60.244	0.001	0.001	0.000	0.000	0.000	0.000
483	A	494	GLU	-1	-0.938	-0.982	62.591	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	495	HIS	0	-0.107	-0.028	62.214	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ALA)