FMO DATABASE

FMODB ID: 1731Z

Calculation Name: 5GLH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GLH

Chain ID: A

ChEMBL ID:

UniProt ID: P05305

Base Structure: X-ray

Registration Date: 2023-06-26

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	455
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7827384.420397
FMO2-HF: Nuclear repulsion	7645214.32689
FMO2-HF: Total energy	-182170.093507
FMO2-MP2: Total energy	-182697.711712

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:88:PRO)

Summations of interaction energy for fragment #1(A:88:PRO)

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.
-7.31	-1.831	0.402	-2.379	-3.5	0.001

Interaction energy analysis for fragmet #1(A:88:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	90	CYS	0	-0.084	-0.036	3.864	-1.677	-0.146	-0.003	-0.858	-0.670	0.003
4	A	91	GLN	0	0.021	-0.009	6.630	0.096	0.096	0.000	0.000	0.000	0.000
5	A	92	GLY	0	0.030	0.002	10.402	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	93	PRO	0	-0.043	-0.021	9.969	0.004	0.004	0.000	0.000	0.000	0.000
7	A	94	ILE	0	0.004	0.010	12.886	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	95	GLU	-1	-0.880	-0.935	15.982	0.065	0.065	0.000	0.000	0.000	0.000
9	A	96	ILE	0	0.003	0.004	17.751	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	97	LYS	1	0.971	0.990	19.791	-0.098	-0.098	0.000	0.000	0.000	0.000
11	A	98	GLU	-1	-0.792	-0.903	23.093	0.027	0.027	0.000	0.000	0.000	0.000
12	A	99	THR	0	-0.031	-0.009	26.153	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	100	PHE	0	-0.031	-0.023	24.230	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	101	LYS	1	0.844	0.917	22.490	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	102	TYR	0	0.008	0.004	27.673	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	103	ILE	0	0.020	0.010	29.956	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	104	ASN	0	-0.031	-0.016	28.136	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	105	THR	0	0.091	0.054	30.197	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	106	VAL	0	0.008	0.018	32.051	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	107	VAL	0	-0.027	-0.017	32.905	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	108	SER	0	0.016	-0.005	31.711	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	109	CYS	0	-0.054	-0.027	34.230	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	110	LEU	0	-0.023	-0.016	37.400	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	111	VAL	0	0.012	0.000	35.818	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	112	PHE	0	0.020	0.019	37.243	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	113	VAL	0	0.050	0.022	38.924	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	114	LEU	0	0.000	0.012	42.024	0.000	0.000	0.000	0.000	0.000	0.000
28	A	115	GLY	0	0.068	0.019	41.100	0.000	0.000	0.000	0.000	0.000	0.000
29	A	116	ILE	0	-0.016	-0.007	41.219	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	117	ILE	0	-0.009	0.002	43.856	0.000	0.000	0.000	0.000	0.000	0.000
31	A	118	GLY	0	-0.009	-0.007	45.731	0.000	0.000	0.000	0.000	0.000	0.000
32	A	119	ASN	0	-0.023	-0.059	42.735	0.000	0.000	0.000	0.000	0.000	0.000
33	A	120	SER	0	-0.014	-0.010	46.542	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	121	THR	0	-0.014	-0.012	48.822	0.000	0.000	0.000	0.000	0.000	0.000
35	A	122	LEU	0	-0.034	-0.015	48.289	0.000	0.000	0.000	0.000	0.000	0.000
36	A	123	LEU	0	0.016	0.002	47.446	0.000	0.000	0.000	0.000	0.000	0.000
37	A	124	TYR	0	0.029	0.028	51.653	0.000	0.000	0.000	0.000	0.000	0.000
38	A	125	ILE	0	-0.029	-0.012	54.382	0.000	0.000	0.000	0.000	0.000	0.000
39	A	126	ILE	0	-0.037	-0.016	52.790	0.000	0.000	0.000	0.000	0.000	0.000
40	A	127	TYR	0	-0.009	-0.010	51.058	0.000	0.000	0.000	0.000	0.000	0.000
41	A	128	LYS	1	0.945	1.003	57.173	0.010	0.010	0.000	0.000	0.000	0.000
42	A	129	ASN	0	-0.021	-0.016	59.839	0.000	0.000	0.000	0.000	0.000	0.000
43	A	130	LYS	1	0.842	0.916	56.568	0.016	0.016	0.000	0.000	0.000	0.000
44	A	131	CYS	0	0.015	0.020	61.019	0.000	0.000	0.000	0.000	0.000	0.000
45	A	132	MET	0	0.043	0.004	63.251	0.000	0.000	0.000	0.000	0.000	0.000
46	A	133	ARG	1	0.934	0.964	58.216	0.017	0.017	0.000	0.000	0.000	0.000
47	A	134	ASN	0	-0.025	-0.006	57.847	0.000	0.000	0.000	0.000	0.000	0.000
48	A	135	GLY	0	0.032	0.014	56.961	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	136	PRO	0	0.050	0.008	53.779	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	137	ASN	0	-0.038	-0.018	53.072	0.000	0.000	0.000	0.000	0.000	0.000
51	A	138	ILE	0	0.052	0.015	52.893	0.000	0.000	0.000	0.000	0.000	0.000
52	A	139	LEU	0	0.015	0.022	49.340	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	140	ILE	0	0.019	0.009	48.296	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	141	ALA	0	-0.011	-0.008	48.391	0.000	0.000	0.000	0.000	0.000	0.000
55	A	142	SER	0	0.017	0.004	45.791	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	143	LEU	0	-0.013	0.003	42.377	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	144	ALA	0	0.049	0.028	43.582	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	145	LEU	0	-0.037	-0.009	44.463	0.000	0.000	0.000	0.000	0.000	0.000
59	A	146	GLY	0	0.023	0.021	41.215	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	147	ASP	-1	-0.759	-0.864	39.760	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	148	LEU	0	-0.036	-0.021	39.842	0.000	0.000	0.000	0.000	0.000	0.000
62	A	149	LEU	0	-0.017	-0.014	38.504	0.000	0.000	0.000	0.000	0.000	0.000
63	A	150	HIS	0	0.017	-0.005	33.371	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	151	ILE	0	-0.037	-0.018	35.472	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	152	VAL	0	-0.008	-0.017	36.250	0.000	0.000	0.000	0.000	0.000	0.000
66	A	153	ILE	0	-0.035	-0.001	33.435	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	154	ALA	0	-0.008	-0.003	31.246	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	155	ILE	0	0.013	0.028	30.960	0.000	0.000	0.000	0.000	0.000	0.000
69	A	156	PRO	0	0.014	0.002	31.910	0.000	0.000	0.000	0.000	0.000	0.000
70	A	157	ILE	0	0.007	0.011	28.608	0.001	0.001	0.000	0.000	0.000	0.000
71	A	158	ASN	0	-0.045	-0.043	26.471	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	159	VAL	0	0.036	0.020	27.406	0.002	0.002	0.000	0.000	0.000	0.000
73	A	160	TYR	0	-0.021	-0.005	27.987	0.005	0.005	0.000	0.000	0.000	0.000
74	A	161	LYS	1	0.952	0.974	20.389	0.083	0.083	0.000	0.000	0.000	0.000
75	A	162	LEU	0	-0.064	-0.012	23.973	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	163	LEU	0	-0.024	-0.023	24.870	0.005	0.005	0.000	0.000	0.000	0.000
77	A	164	ALA	0	-0.017	-0.008	26.663	0.003	0.003	0.000	0.000	0.000	0.000
78	A	165	GLU	-1	-0.928	-0.943	21.220	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	166	ASP	-1	-0.832	-0.937	22.363	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	167	TRP	0	-0.094	-0.046	24.296	0.002	0.002	0.000	0.000	0.000	0.000
81	A	168	PRO	0	0.038	0.025	25.799	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	169	PHE	0	-0.010	-0.004	28.977	0.001	0.001	0.000	0.000	0.000	0.000
83	A	170	GLY	0	0.077	0.041	29.090	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	171	ALA	0	0.060	0.017	28.607	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	172	GLU	-1	-0.843	-0.942	29.618	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	173	MET	0	0.023	0.002	31.442	0.000	0.000	0.000	0.000	0.000	0.000
87	A	174	CYS	0	-0.056	0.016	20.294	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	175	LYS	1	0.805	0.889	27.817	0.093	0.093	0.000	0.000	0.000	0.000
89	A	176	LEU	0	-0.017	0.000	29.985	0.001	0.001	0.000	0.000	0.000	0.000
90	A	177	VAL	0	0.027	0.013	29.835	0.002	0.002	0.000	0.000	0.000	0.000
91	A	178	PRO	0	0.016	0.002	27.255	0.004	0.004	0.000	0.000	0.000	0.000
92	A	179	PHE	0	0.001	0.005	29.670	0.002	0.002	0.000	0.000	0.000	0.000
93	A	180	ILE	0	0.033	0.004	32.634	0.003	0.003	0.000	0.000	0.000	0.000
94	A	181	GLN	0	0.033	0.039	28.519	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	182	LYS	1	0.866	0.919	26.666	0.081	0.081	0.000	0.000	0.000	0.000
96	A	183	ALA	0	0.017	0.030	32.824	0.002	0.002	0.000	0.000	0.000	0.000
97	A	184	SER	0	-0.060	-0.038	35.399	0.003	0.003	0.000	0.000	0.000	0.000
98	A	185	VAL	0	0.033	0.012	32.417	0.002	0.002	0.000	0.000	0.000	0.000
99	A	186	GLY	0	0.006	0.005	35.655	0.002	0.002	0.000	0.000	0.000	0.000
100	A	187	ILE	0	0.028	0.012	37.430	0.002	0.002	0.000	0.000	0.000	0.000
101	A	188	THR	0	-0.001	0.015	38.275	0.002	0.002	0.000	0.000	0.000	0.000
102	A	189	VAL	0	-0.012	-0.009	36.112	0.002	0.002	0.000	0.000	0.000	0.000
103	A	190	LEU	0	0.009	0.003	39.436	0.002	0.002	0.000	0.000	0.000	0.000
104	A	191	SER	0	-0.031	-0.026	42.143	0.002	0.002	0.000	0.000	0.000	0.000
105	A	192	LEU	0	0.004	0.012	40.368	0.002	0.002	0.000	0.000	0.000	0.000
106	A	193	CYS	0	-0.007	0.014	42.198	0.001	0.001	0.000	0.000	0.000	0.000
107	A	194	ALA	0	0.037	0.022	44.636	0.001	0.001	0.000	0.000	0.000	0.000
108	A	195	LEU	0	-0.057	-0.024	47.187	0.002	0.002	0.000	0.000	0.000	0.000
109	A	196	SER	0	0.007	-0.018	45.932	0.001	0.001	0.000	0.000	0.000	0.000
110	A	197	ILE	0	0.036	0.017	46.943	0.001	0.001	0.000	0.000	0.000	0.000
111	A	198	ASP	-1	-0.808	-0.872	50.276	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	199	ARG	1	0.757	0.859	51.634	0.018	0.018	0.000	0.000	0.000	0.000
113	A	200	TYR	0	0.041	0.020	52.144	0.001	0.001	0.000	0.000	0.000	0.000
114	A	201	ARG	1	0.820	0.882	52.269	0.023	0.023	0.000	0.000	0.000	0.000
115	A	202	ALA	0	-0.067	-0.024	56.310	0.001	0.001	0.000	0.000	0.000	0.000
116	A	203	VAL	0	-0.078	-0.036	57.068	0.001	0.001	0.000	0.000	0.000	0.000
117	A	204	ALA	0	0.038	0.001	57.357	0.001	0.001	0.000	0.000	0.000	0.000
118	A	205	SER	0	-0.048	-0.017	59.351	0.000	0.000	0.000	0.000	0.000	0.000
119	A	206	TRP	0	-0.075	-0.049	61.986	0.001	0.001	0.000	0.000	0.000	0.000
120	A	217	TRP	0	0.032	0.007	55.177	0.000	0.000	0.000	0.000	0.000	0.000
121	A	218	THR	0	0.048	0.019	54.257	0.000	0.000	0.000	0.000	0.000	0.000
122	A	219	ALA	0	0.027	0.002	52.890	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	220	VAL	0	0.026	0.015	52.520	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	221	GLU	-1	-0.779	-0.870	49.349	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	222	ILE	0	0.009	0.016	48.079	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	223	VAL	0	0.042	0.022	47.267	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	224	LEU	0	0.007	0.009	46.280	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	225	ILE	0	-0.008	-0.004	42.981	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	226	TRP	0	0.008	0.000	42.629	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	227	VAL	0	0.008	0.012	42.242	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	228	VAL	0	0.006	0.001	40.105	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	229	SER	0	-0.044	-0.044	38.485	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	230	VAL	0	-0.008	-0.002	37.262	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	231	VAL	0	0.002	-0.003	37.037	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	232	LEU	0	-0.023	-0.013	34.945	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	233	ALA	0	-0.005	0.012	32.850	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	234	VAL	0	0.007	0.005	32.608	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	235	PRO	0	-0.014	-0.019	29.718	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	236	GLU	-1	-0.714	-0.822	26.772	-0.106	-0.106	0.000	0.000	0.000	0.000
140	A	237	ALA	0	0.001	0.003	28.388	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	238	ILE	0	-0.065	-0.035	29.068	0.000	0.000	0.000	0.000	0.000	0.000
142	A	239	GLY	0	0.030	0.014	25.692	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	240	PHE	0	-0.037	-0.024	23.441	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	241	ASP	-1	-0.830	-0.914	23.763	-0.098	-0.098	0.000	0.000	0.000	0.000
145	A	242	ILE	0	-0.050	-0.015	23.046	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	243	ILE	0	-0.036	-0.005	16.903	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	244	THR	0	-0.011	-0.016	19.596	0.006	0.006	0.000	0.000	0.000	0.000
148	A	245	MET	0	-0.042	-0.012	13.127	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	246	ASP	-1	-0.828	-0.913	15.086	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	247	TYR	0	-0.016	-0.006	9.140	0.004	0.004	0.000	0.000	0.000	0.000
151	A	248	LYS	1	0.936	0.950	11.823	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	249	GLY	0	0.024	0.012	13.198	0.003	0.003	0.000	0.000	0.000	0.000
153	A	250	SER	0	-0.035	-0.007	16.530	0.008	0.008	0.000	0.000	0.000	0.000
154	A	251	TYR	0	0.043	0.038	17.154	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	252	LEU	0	-0.022	-0.009	15.849	0.009	0.009	0.000	0.000	0.000	0.000
156	A	253	ARG	1	0.918	0.938	19.593	0.065	0.065	0.000	0.000	0.000	0.000
157	A	254	ILE	0	-0.041	-0.021	16.810	0.008	0.008	0.000	0.000	0.000	0.000
158	A	256	LEU	0	-0.049	-0.026	16.869	0.001	0.001	0.000	0.000	0.000	0.000
159	A	257	LEU	0	-0.015	-0.002	20.522	0.009	0.009	0.000	0.000	0.000	0.000
160	A	258	HIS	0	0.064	0.029	19.484	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	259	PRO	0	0.020	0.009	15.673	0.006	0.006	0.000	0.000	0.000	0.000
162	A	260	VAL	0	0.004	0.024	18.380	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	261	GLN	0	-0.045	-0.019	20.763	0.027	0.027	0.000	0.000	0.000	0.000
164	A	262	LYS	1	0.984	0.997	24.442	0.091	0.091	0.000	0.000	0.000	0.000
165	A	263	THR	0	-0.027	-0.032	26.974	0.010	0.010	0.000	0.000	0.000	0.000
166	A	264	ALA	0	0.079	0.045	26.642	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	265	PHE	0	0.027	0.010	27.004	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	266	MET	0	0.033	0.006	26.864	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	267	GLN	0	-0.006	-0.008	20.151	0.000	0.000	0.000	0.000	0.000	0.000
170	A	268	PHE	0	0.020	0.007	22.694	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	269	TYR	0	-0.024	-0.042	24.415	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	270	ALA	0	-0.019	-0.019	20.979	0.001	0.001	0.000	0.000	0.000	0.000
173	A	271	THR	0	-0.046	-0.018	18.489	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	272	ALA	0	-0.004	0.006	20.718	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	273	LYS	1	0.860	0.936	23.138	0.125	0.125	0.000	0.000	0.000	0.000
176	A	274	ASP	-1	-0.859	-0.952	20.983	-0.118	-0.118	0.000	0.000	0.000	0.000
177	A	275	TRP	0	0.052	0.023	21.210	0.020	0.020	0.000	0.000	0.000	0.000
178	A	276	TRP	0	0.013	0.026	25.969	0.011	0.011	0.000	0.000	0.000	0.000
179	A	277	LEU	0	-0.023	-0.017	26.133	0.008	0.008	0.000	0.000	0.000	0.000
180	A	278	PHE	0	0.044	0.023	26.900	0.008	0.008	0.000	0.000	0.000	0.000
181	A	279	SER	0	-0.012	-0.023	28.946	0.008	0.008	0.000	0.000	0.000	0.000
182	A	280	PHE	0	0.014	0.001	31.498	0.006	0.006	0.000	0.000	0.000	0.000
183	A	281	TYR	0	-0.003	-0.011	32.036	0.004	0.004	0.000	0.000	0.000	0.000
184	A	282	PHE	0	0.011	-0.004	31.540	0.003	0.003	0.000	0.000	0.000	0.000
185	A	283	CYS	0	-0.032	-0.010	31.424	0.004	0.004	0.000	0.000	0.000	0.000
186	A	284	LEU	0	0.003	0.022	34.456	0.004	0.004	0.000	0.000	0.000	0.000
187	A	285	PRO	0	0.043	0.009	36.098	0.003	0.003	0.000	0.000	0.000	0.000
188	A	286	LEU	0	-0.012	0.016	34.949	0.004	0.004	0.000	0.000	0.000	0.000
189	A	287	ALA	0	0.004	0.003	38.537	0.003	0.003	0.000	0.000	0.000	0.000
190	A	288	ILE	0	0.007	-0.004	40.217	0.002	0.002	0.000	0.000	0.000	0.000
191	A	289	THR	0	-0.023	-0.033	41.975	0.002	0.002	0.000	0.000	0.000	0.000
192	A	290	ALA	0	0.023	0.008	42.363	0.002	0.002	0.000	0.000	0.000	0.000
193	A	291	PHE	0	0.013	0.026	44.206	0.002	0.002	0.000	0.000	0.000	0.000
194	A	292	PHE	0	0.044	0.002	46.131	0.002	0.002	0.000	0.000	0.000	0.000
195	A	293	TYR	0	-0.032	-0.006	47.198	0.002	0.002	0.000	0.000	0.000	0.000
196	A	294	THR	0	-0.010	-0.015	47.213	0.002	0.002	0.000	0.000	0.000	0.000
197	A	295	LEU	0	0.025	0.019	49.892	0.001	0.001	0.000	0.000	0.000	0.000
198	A	296	MET	0	-0.034	0.005	51.562	0.001	0.001	0.000	0.000	0.000	0.000
199	A	297	THR	0	-0.025	-0.021	51.722	0.001	0.001	0.000	0.000	0.000	0.000
200	A	298	CYS	0	-0.022	-0.016	53.214	0.001	0.001	0.000	0.000	0.000	0.000
201	A	299	GLU	-1	-0.851	-0.911	56.024	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	300	MET	0	-0.072	-0.047	55.651	0.001	0.001	0.000	0.000	0.000	0.000
203	A	301	LEU	0	-0.044	-0.007	58.061	0.001	0.001	0.000	0.000	0.000	0.000
204	A	302	ARG	1	0.956	0.973	60.150	0.011	0.011	0.000	0.000	0.000	0.000
205	A	303	LYS	1	0.924	0.992	61.950	0.012	0.012	0.000	0.000	0.000	0.000
206	A	1002	ASN	0	-0.011	0.003	61.667	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1003	ILE	0	0.018	0.019	64.472	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1004	PHE	0	0.047	0.027	66.389	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1005	GLU	-1	-0.857	-0.923	67.935	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	1006	MET	0	-0.074	-0.017	68.261	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1007	LEU	0	0.022	0.002	69.705	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1008	ARG	1	0.849	0.926	72.018	0.008	0.008	0.000	0.000	0.000	0.000
213	A	1009	ILE	0	-0.057	-0.023	72.237	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1010	ASP	-1	-0.771	-0.853	73.801	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	1011	GLU	-1	-0.822	-0.872	75.991	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	1012	GLY	0	0.015	0.024	77.263	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1013	LEU	0	-0.021	-0.019	74.249	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1014	ARG	1	0.765	0.875	78.089	0.006	0.006	0.000	0.000	0.000	0.000
219	A	1015	LEU	0	0.040	0.019	77.477	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1016	LYS	1	0.916	0.983	80.778	0.006	0.006	0.000	0.000	0.000	0.000
221	A	1017	ILE	0	0.036	0.023	83.913	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1018	TYR	0	-0.014	-0.027	84.951	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1019	LYS	1	0.922	0.982	86.058	0.005	0.005	0.000	0.000	0.000	0.000
224	A	1020	ASP	-1	-0.840	-0.915	82.878	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	1021	THR	0	-0.040	-0.032	84.335	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1022	GLU	-1	-0.922	-0.955	85.504	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	1023	GLY	0	0.030	0.033	87.613	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1024	TYR	0	-0.055	-0.041	85.392	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1025	TYR	0	-0.050	-0.045	86.036	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1026	THR	0	0.001	0.000	80.469	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1027	ILE	0	-0.015	-0.005	79.016	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1028	GLY	0	0.044	0.025	76.809	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1029	ILE	0	-0.042	-0.038	72.722	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1030	GLY	0	0.046	0.014	75.174	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1031	HIS	0	-0.055	-0.025	74.488	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1032	LEU	0	-0.016	-0.011	77.249	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1033	LEU	0	0.027	0.016	79.306	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1034	THR	0	0.031	-0.001	81.506	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1035	LYS	1	0.980	0.997	84.320	0.006	0.006	0.000	0.000	0.000	0.000
240	A	1036	SER	0	-0.033	-0.006	86.433	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1037	PRO	0	0.094	0.029	89.666	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1038	SER	0	0.010	0.023	92.261	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1039	LEU	0	0.103	0.039	91.068	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1040	ASN	0	0.051	0.011	90.645	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1041	ALA	0	0.030	0.023	89.528	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1042	ALA	0	0.016	0.012	86.703	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1043	LYS	1	0.915	0.951	85.737	0.006	0.006	0.000	0.000	0.000	0.000
248	A	1044	SER	0	0.005	0.005	85.992	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1045	GLU	-1	-0.847	-0.908	83.014	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	1046	LEU	0	-0.025	-0.009	80.407	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1047	ASP	-1	-0.848	-0.943	80.939	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	1048	LYS	1	0.793	0.884	79.560	0.008	0.008	0.000	0.000	0.000	0.000
253	A	1049	ALA	0	-0.043	-0.007	77.920	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1050	ILE	0	-0.053	-0.019	74.723	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1051	GLY	0	0.041	0.029	75.610	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1052	ARG	1	0.854	0.903	76.780	0.010	0.010	0.000	0.000	0.000	0.000
257	A	1053	ASN	0	-0.010	0.014	78.660	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1054	THR	0	-0.005	-0.017	80.091	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1055	ASN	0	-0.034	-0.035	82.603	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1056	GLY	0	0.064	0.043	83.970	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1057	VAL	0	-0.072	-0.032	82.589	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1058	ILE	0	0.009	0.027	76.617	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1059	THR	0	0.058	0.011	74.903	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1060	LYS	1	0.855	0.909	70.340	0.011	0.011	0.000	0.000	0.000	0.000
265	A	1061	ASP	-1	-0.778	-0.899	69.685	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	1062	GLU	-1	-0.816	-0.897	70.847	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	1063	ALA	0	0.031	0.018	72.817	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1064	GLH	0	-0.016	-0.005	68.436	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1065	LYS	1	0.821	0.906	67.981	0.012	0.012	0.000	0.000	0.000	0.000
270	A	1066	LEU	0	0.028	0.008	69.180	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1067	PHE	0	0.021	0.017	67.364	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1068	ASN	0	0.006	-0.021	65.163	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1069	GLN	0	0.018	0.023	66.390	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1070	ASP	-1	-0.810	-0.878	68.406	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	1071	VAL	0	-0.051	-0.022	64.633	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1072	ASP	-1	-0.861	-0.937	63.073	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	1073	ALA	0	-0.079	-0.031	65.215	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1074	ALA	0	0.036	0.016	68.046	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1075	VAL	0	-0.032	-0.022	61.383	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1076	ARG	1	0.909	0.944	63.459	0.011	0.011	0.000	0.000	0.000	0.000
281	A	1077	GLY	0	0.070	0.049	64.971	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1078	ILE	0	-0.022	-0.019	64.298	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1079	LEU	0	-0.059	-0.038	60.069	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1080	ARG	1	0.921	0.948	62.112	0.010	0.010	0.000	0.000	0.000	0.000
285	A	1081	ASN	0	0.007	0.021	65.966	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1082	ALA	0	0.072	0.025	65.983	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1083	LYS	1	0.920	0.962	66.523	0.003	0.003	0.000	0.000	0.000	0.000
288	A	1084	LEU	0	-0.045	-0.016	67.144	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1085	LYS	1	0.875	0.940	57.902	0.007	0.007	0.000	0.000	0.000	0.000
290	A	1086	PRO	0	0.035	0.022	61.156	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1087	VAL	0	0.021	0.005	61.383	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1088	TYR	0	0.019	0.000	60.120	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1089	ASP	-1	-0.818	-0.881	57.530	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	1090	SER	0	-0.041	-0.004	57.570	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1091	LEU	0	-0.039	-0.009	58.743	0.001	0.001	0.000	0.000	0.000	0.000
296	A	1092	ASP	-1	-0.774	-0.889	57.608	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	1093	ALA	0	0.016	-0.005	57.173	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1094	VAL	0	-0.010	0.004	59.124	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1095	ARG	1	0.868	0.908	61.463	0.002	0.002	0.000	0.000	0.000	0.000
300	A	1096	ARG	1	0.840	0.923	55.897	0.007	0.007	0.000	0.000	0.000	0.000
301	A	1097	ALA	0	0.015	0.011	63.221	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1098	ALA	0	-0.002	0.006	65.311	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1099	LEU	0	0.003	0.000	65.793	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1100	ILE	0	-0.002	-0.005	63.861	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1101	ASN	0	-0.006	-0.018	68.289	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1102	MET	0	0.001	0.007	71.131	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1103	VAL	0	-0.022	-0.015	69.789	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1104	PHE	0	-0.004	-0.006	69.479	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1105	GLN	0	-0.004	0.021	73.666	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1106	MET	0	-0.055	-0.038	75.908	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1107	GLY	0	0.065	0.044	74.966	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1108	GLU	-1	-0.903	-0.969	70.352	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	1109	THR	0	-0.003	-0.017	73.090	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1110	GLY	0	0.042	0.029	75.870	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1111	VAL	0	-0.004	-0.005	71.102	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1112	ALA	0	0.000	0.000	72.528	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1113	GLY	0	0.008	0.007	73.489	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1114	PHE	0	-0.043	-0.017	73.756	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1115	THR	0	0.017	-0.004	72.868	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1116	ASN	0	0.033	0.007	72.152	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1117	SER	0	0.066	0.027	71.954	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1118	LEU	0	-0.013	0.007	68.557	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1119	ARG	1	0.956	0.983	67.484	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1120	MET	0	-0.027	-0.002	66.869	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1121	LEU	0	0.005	0.005	66.039	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1122	GLN	0	0.003	0.010	62.451	0.000	0.000	0.000	0.000	0.000	0.000
327	A	1123	GLN	0	-0.067	-0.039	62.057	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1124	LYS	1	0.897	0.945	57.641	0.002	0.002	0.000	0.000	0.000	0.000
329	A	1125	ARG	1	0.883	0.939	63.299	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	1126	TRP	0	0.015	-0.003	61.071	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1127	ASP	-1	-0.746	-0.859	67.469	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1128	GLU	-1	-0.841	-0.904	69.501	0.001	0.001	0.000	0.000	0.000	0.000
333	A	1129	ALA	0	0.034	0.003	69.868	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1130	ALA	0	-0.021	-0.008	71.687	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1131	VAL	0	0.018	0.005	73.285	0.000	0.000	0.000	0.000	0.000	0.000
336	A	1132	ASN	0	-0.044	-0.036	74.866	0.000	0.000	0.000	0.000	0.000	0.000
337	A	1133	LEU	0	-0.029	-0.021	72.095	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1134	ALA	0	0.007	0.015	76.536	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1135	LYS	1	0.940	0.980	79.242	0.000	0.000	0.000	0.000	0.000	0.000
340	A	1136	SER	0	-0.041	-0.015	79.332	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1137	ARG	1	1.017	0.993	78.968	0.003	0.003	0.000	0.000	0.000	0.000
342	A	1138	TRP	0	0.007	-0.021	74.370	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1139	TYR	0	-0.004	-0.004	78.827	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1140	ASN	0	-0.042	-0.026	81.237	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1141	GLN	0	0.051	0.043	83.908	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1142	THR	0	0.005	0.011	80.543	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1143	PRO	0	0.071	0.037	80.697	0.000	0.000	0.000	0.000	0.000	0.000
348	A	1144	ASN	0	-0.034	-0.028	79.942	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1145	ARG	1	0.839	0.908	74.516	0.005	0.005	0.000	0.000	0.000	0.000
350	A	1146	ALA	0	0.018	0.019	75.842	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1147	LYS	1	0.938	0.970	75.638	0.002	0.002	0.000	0.000	0.000	0.000
352	A	1148	ARG	1	0.894	0.970	73.251	0.004	0.004	0.000	0.000	0.000	0.000
353	A	1149	VAL	0	0.030	0.031	71.067	0.000	0.000	0.000	0.000	0.000	0.000
354	A	1150	ILE	0	-0.017	-0.010	70.793	0.000	0.000	0.000	0.000	0.000	0.000
355	A	1151	THR	0	-0.008	-0.020	70.412	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1152	THR	0	-0.038	-0.021	66.483	0.000	0.000	0.000	0.000	0.000	0.000
357	A	1153	PHE	0	-0.016	-0.020	66.482	0.000	0.000	0.000	0.000	0.000	0.000
358	A	1154	ARG	1	0.840	0.899	66.547	0.000	0.000	0.000	0.000	0.000	0.000
359	A	1155	THR	0	-0.006	-0.013	65.314	0.000	0.000	0.000	0.000	0.000	0.000
360	A	1156	GLY	0	-0.032	-0.002	62.739	0.000	0.000	0.000	0.000	0.000	0.000
361	A	1157	THR	0	-0.043	-0.051	62.009	0.000	0.000	0.000	0.000	0.000	0.000
362	A	1158	TRP	0	0.044	-0.009	60.984	0.000	0.000	0.000	0.000	0.000	0.000
363	A	1159	ASP	-1	-0.822	-0.875	65.775	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	1160	ALA	0	-0.028	0.000	67.939	0.000	0.000	0.000	0.000	0.000	0.000
365	A	1161	TYR	0	-0.087	-0.079	68.921	0.000	0.000	0.000	0.000	0.000	0.000
366	A	311	LEU	0	-0.034	-0.010	64.261	0.000	0.000	0.000	0.000	0.000	0.000
367	A	312	ASN	0	0.062	0.036	68.263	0.000	0.000	0.000	0.000	0.000	0.000
368	A	313	ASP	-1	-0.748	-0.900	66.305	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	314	HIS	0	-0.006	-0.001	65.004	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	315	LEU	0	-0.027	-0.020	63.435	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	316	LYS	1	0.887	0.935	62.296	0.004	0.004	0.000	0.000	0.000	0.000
372	A	317	GLN	0	0.013	0.003	59.774	0.000	0.000	0.000	0.000	0.000	0.000
373	A	318	ARG	1	0.918	0.954	59.202	0.010	0.010	0.000	0.000	0.000	0.000
374	A	319	ARG	1	0.864	0.922	57.934	0.009	0.009	0.000	0.000	0.000	0.000
375	A	320	GLU	-1	-0.754	-0.859	55.460	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	321	VAL	0	-0.042	-0.005	54.484	0.000	0.000	0.000	0.000	0.000	0.000
377	A	322	ALA	0	0.019	0.012	53.006	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	323	LYS	1	0.846	0.893	51.446	0.008	0.008	0.000	0.000	0.000	0.000
379	A	324	THR	0	0.036	0.011	50.059	0.000	0.000	0.000	0.000	0.000	0.000
380	A	325	VAL	0	-0.026	-0.011	48.762	0.000	0.000	0.000	0.000	0.000	0.000
381	A	326	PHE	0	0.008	-0.005	46.338	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	327	CYS	0	-0.043	-0.019	44.634	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	328	LEU	0	-0.018	0.000	43.084	0.000	0.000	0.000	0.000	0.000	0.000
384	A	329	VAL	0	0.022	0.011	40.111	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	330	LEU	0	0.012	0.011	39.452	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	331	VAL	0	-0.015	-0.014	38.581	0.000	0.000	0.000	0.000	0.000	0.000
387	A	332	PHE	0	0.026	0.023	35.053	0.000	0.000	0.000	0.000	0.000	0.000
388	A	333	ALA	0	-0.005	-0.015	35.218	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	334	LEU	0	-0.010	-0.021	33.700	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	335	CYS	0	-0.085	-0.021	33.169	0.002	0.002	0.000	0.000	0.000	0.000
391	A	336	TRP	0	0.018	-0.001	30.723	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	337	LEU	0	0.022	0.032	28.522	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	338	PRO	0	-0.007	-0.009	27.002	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	339	LEU	0	0.030	0.019	24.982	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	340	HIS	0	-0.021	-0.018	24.659	-0.012	-0.012	0.000	0.000	0.000	0.000
396	A	341	LEU	0	-0.005	-0.005	23.356	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	342	ALA	0	0.026	0.023	21.164	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	343	ARG	1	0.792	0.857	19.685	0.088	0.088	0.000	0.000	0.000	0.000
399	A	344	ILE	0	0.002	0.003	19.763	-0.017	-0.017	0.000	0.000	0.000	0.000
400	A	345	LEU	0	0.021	0.018	17.895	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	346	LYS	1	0.944	0.981	14.654	0.209	0.209	0.000	0.000	0.000	0.000
402	A	347	LEU	0	-0.043	-0.027	14.650	-0.043	-0.043	0.000	0.000	0.000	0.000
403	A	348	THR	0	-0.065	-0.026	16.579	-0.008	-0.008	0.000	0.000	0.000	0.000
404	A	349	LEU	0	0.005	-0.014	13.957	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	350	TYR	0	-0.033	-0.006	7.582	-0.053	-0.053	0.000	0.000	0.000	0.000
406	A	351	ASN	0	0.068	0.024	8.032	-0.257	-0.257	0.000	0.000	0.000	0.000
407	A	352	GLN	0	-0.036	-0.027	5.411	-0.041	-0.041	0.000	0.000	0.000	0.000
408	A	353	ASN	0	-0.064	-0.043	3.136	-2.616	-1.594	0.041	-0.379	-0.683	-0.002
409	A	354	ASP	-1	-0.825	-0.886	3.626	-0.334	0.360	0.014	-0.299	-0.410	-0.002
410	A	355	PRO	0	0.007	-0.023	3.125	-1.583	-0.422	0.128	-0.433	-0.855	0.004
411	A	356	ASN	0	-0.021	-0.002	4.241	-0.533	-0.473	0.000	-0.019	-0.040	0.000
412	A	357	ARG	1	0.905	0.976	2.855	-0.504	0.507	0.222	-0.391	-0.842	-0.002
413	A	359	GLU	-1	-0.819	-0.875	9.633	0.270	0.270	0.000	0.000	0.000	0.000
414	A	360	LEU	0	0.014	0.012	11.292	-0.044	-0.044	0.000	0.000	0.000	0.000
415	A	361	LEU	0	-0.029	-0.030	9.702	-0.026	-0.026	0.000	0.000	0.000	0.000
416	A	362	SER	0	-0.007	-0.040	13.351	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	363	PHE	0	-0.008	-0.001	15.540	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	364	LEU	0	-0.017	-0.021	14.654	-0.011	-0.011	0.000	0.000	0.000	0.000
419	A	365	LEU	0	0.032	0.032	15.905	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	366	VAL	0	0.011	0.009	19.106	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	367	LEU	0	-0.011	-0.007	21.164	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	368	ASP	-1	-0.795	-0.867	20.345	-0.087	-0.087	0.000	0.000	0.000	0.000
423	A	369	TYR	0	0.002	-0.008	21.898	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	370	ILE	0	0.002	0.015	25.351	0.003	0.003	0.000	0.000	0.000	0.000
425	A	371	GLY	0	0.019	0.004	26.156	0.001	0.001	0.000	0.000	0.000	0.000
426	A	372	ILE	0	0.002	0.003	27.006	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	373	ASN	0	-0.017	-0.007	28.789	0.002	0.002	0.000	0.000	0.000	0.000
428	A	374	MET	0	-0.022	-0.010	30.805	0.002	0.002	0.000	0.000	0.000	0.000
429	A	375	ALA	0	0.027	0.015	31.113	0.001	0.001	0.000	0.000	0.000	0.000
430	A	376	SER	0	-0.014	-0.022	32.533	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	377	LEU	0	0.012	0.000	34.931	0.002	0.002	0.000	0.000	0.000	0.000
432	A	378	ASN	0	0.055	0.017	36.337	0.002	0.002	0.000	0.000	0.000	0.000
433	A	379	SER	0	-0.044	-0.037	37.685	0.000	0.000	0.000	0.000	0.000	0.000
434	A	380	CYS	0	-0.038	0.008	39.241	0.001	0.001	0.000	0.000	0.000	0.000
435	A	381	ALA	0	-0.019	0.000	40.698	0.002	0.002	0.000	0.000	0.000	0.000
436	A	382	ASN	0	-0.008	-0.014	41.485	0.002	0.002	0.000	0.000	0.000	0.000
437	A	383	PRO	0	-0.013	-0.008	44.293	0.001	0.001	0.000	0.000	0.000	0.000
438	A	384	ILE	0	0.013	0.016	43.808	0.001	0.001	0.000	0.000	0.000	0.000
439	A	385	ALA	0	0.031	0.008	45.078	0.001	0.001	0.000	0.000	0.000	0.000
440	A	386	LEU	0	0.004	-0.002	47.135	0.001	0.001	0.000	0.000	0.000	0.000
441	A	387	TYR	0	-0.033	-0.023	49.811	0.001	0.001	0.000	0.000	0.000	0.000
442	A	388	LEU	0	-0.042	-0.020	48.742	0.001	0.001	0.000	0.000	0.000	0.000
443	A	389	VAL	0	0.039	0.038	49.450	0.001	0.001	0.000	0.000	0.000	0.000
444	A	390	SER	0	-0.037	-0.029	52.521	0.000	0.000	0.000	0.000	0.000	0.000
445	A	391	LYS	1	0.900	0.972	55.035	0.007	0.007	0.000	0.000	0.000	0.000
446	A	392	ARG	1	0.973	0.970	57.700	0.010	0.010	0.000	0.000	0.000	0.000
447	A	393	PHE	0	0.036	0.001	54.317	0.000	0.000	0.000	0.000	0.000	0.000
448	A	394	LYS	1	0.996	1.023	54.950	0.003	0.003	0.000	0.000	0.000	0.000
449	A	395	ASN	0	0.012	0.000	56.584	0.001	0.001	0.000	0.000	0.000	0.000
450	A	396	ALA	0	-0.028	0.003	57.671	0.000	0.000	0.000	0.000	0.000	0.000
451	A	397	PHE	0	0.037	-0.001	50.440	0.000	0.000	0.000	0.000	0.000	0.000
452	A	398	LYS	1	0.885	0.949	56.121	0.004	0.004	0.000	0.000	0.000	0.000
453	A	399	SER	0	-0.054	-0.041	58.370	0.001	0.001	0.000	0.000	0.000	0.000
454	A	400	ALA	0	-0.035	0.011	56.566	0.000	0.000	0.000	0.000	0.000	0.000
455	A	401	LEU	0	0.045	0.026	56.319	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:88:PRO)