FMO DATABASE

FMODB ID: 89ZJY

Calculation Name: 5IOJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IOJ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A077

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	491
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9600337.572487
FMO2-HF: Nuclear repulsion	9414828.831112
FMO2-HF: Total energy	-185508.741375
FMO2-MP2: Total energy	-186054.648685

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:GLN)

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

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.
-10.584	-11.964	15.462	-7.333	-6.748	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.031

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	VAL	0	-0.036	-0.013	3.186	-2.291	0.122	0.087	-1.089	-1.410	-0.003
4	A	91	ILE	0	-0.025	-0.007	4.813	0.986	1.094	-0.001	-0.007	-0.100	0.000
5	A	92	GLY	0	0.024	-0.005	7.991	0.127	0.127	0.000	0.000	0.000	0.000
6	A	93	PRO	0	-0.003	-0.023	11.221	0.148	0.148	0.000	0.000	0.000	0.000
7	A	94	GLY	0	-0.016	0.001	14.623	0.125	0.125	0.000	0.000	0.000	0.000
8	A	95	ASP	-1	-0.834	-0.896	10.396	-2.068	-2.068	0.000	0.000	0.000	0.000
9	A	96	ARG	1	0.895	0.944	13.531	0.769	0.769	0.000	0.000	0.000	0.000
10	A	97	PRO	0	0.047	0.021	10.372	0.022	0.022	0.000	0.000	0.000	0.000
11	A	98	GLU	-1	-0.767	-0.873	10.465	-0.650	-0.650	0.000	0.000	0.000	0.000
12	A	99	THR	0	0.007	-0.006	12.508	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	100	GLY	0	0.005	0.018	14.566	0.086	0.086	0.000	0.000	0.000	0.000
14	A	101	LEU	0	-0.022	-0.007	12.332	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	102	GLN	0	0.019	-0.010	6.284	0.386	0.386	0.000	0.000	0.000	0.000
16	A	103	GLY	0	0.003	-0.026	10.302	0.121	0.121	0.000	0.000	0.000	0.000
17	A	104	GLN	0	0.003	0.004	12.803	0.059	0.059	0.000	0.000	0.000	0.000
18	A	105	THR	0	-0.031	-0.013	15.694	-0.094	-0.094	0.000	0.000	0.000	0.000
19	A	106	THR	0	0.044	0.027	17.724	0.049	0.049	0.000	0.000	0.000	0.000
20	A	107	ILE	0	0.064	0.017	20.252	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	108	GLU	-1	-0.943	-0.960	21.086	-0.130	-0.130	0.000	0.000	0.000	0.000
22	A	109	ASP	-1	-0.803	-0.898	19.226	-0.344	-0.344	0.000	0.000	0.000	0.000
23	A	110	VAL	0	-0.038	-0.016	22.740	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	111	VAL	0	-0.051	-0.029	25.188	0.000	0.000	0.000	0.000	0.000	0.000
25	A	112	SER	0	-0.017	0.005	24.477	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	113	GLY	0	0.003	0.004	26.532	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	114	ARG	1	0.831	0.917	17.508	0.511	0.511	0.000	0.000	0.000	0.000
28	A	115	SER	0	-0.029	-0.038	21.327	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	116	LYS	1	0.961	0.977	22.402	0.192	0.192	0.000	0.000	0.000	0.000
30	A	117	LEU	0	-0.045	-0.011	22.402	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	118	PRO	0	-0.020	-0.017	19.094	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	119	TYR	0	-0.071	-0.051	14.553	0.004	0.004	0.000	0.000	0.000	0.000
33	A	120	HIS	0	-0.022	-0.013	13.033	0.059	0.059	0.000	0.000	0.000	0.000
34	A	121	ALA	0	0.024	0.018	8.894	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	122	GLY	0	0.038	0.025	8.902	-0.111	-0.111	0.000	0.000	0.000	0.000
36	A	123	VAL	0	-0.045	-0.015	9.883	0.236	0.236	0.000	0.000	0.000	0.000
37	A	124	ARG	1	0.910	0.936	13.022	0.685	0.685	0.000	0.000	0.000	0.000
38	A	125	LEU	0	-0.015	-0.013	16.754	0.029	0.029	0.000	0.000	0.000	0.000
39	A	126	VAL	0	-0.102	-0.052	19.591	0.023	0.023	0.000	0.000	0.000	0.000
40	A	127	GLY	0	0.067	0.019	22.090	0.036	0.036	0.000	0.000	0.000	0.000
41	A	128	ARG	1	0.925	0.965	23.357	0.374	0.374	0.000	0.000	0.000	0.000
42	A	129	THR	0	-0.027	0.000	25.528	0.024	0.024	0.000	0.000	0.000	0.000
43	A	130	ASP	-1	-0.783	-0.893	28.008	-0.244	-0.244	0.000	0.000	0.000	0.000
44	A	131	ILE	0	-0.090	-0.057	28.522	0.016	0.016	0.000	0.000	0.000	0.000
45	A	132	TRP	0	-0.022	-0.031	32.130	0.011	0.011	0.000	0.000	0.000	0.000
46	A	133	ASN	0	0.031	0.031	32.450	0.003	0.003	0.000	0.000	0.000	0.000
47	A	134	ARG	1	0.813	0.898	31.211	0.190	0.190	0.000	0.000	0.000	0.000
48	A	135	GLY	0	0.044	0.034	30.365	0.009	0.009	0.000	0.000	0.000	0.000
49	A	136	GLY	0	0.053	0.013	30.856	0.005	0.005	0.000	0.000	0.000	0.000
50	A	137	ASN	0	-0.036	-0.002	27.455	0.021	0.021	0.000	0.000	0.000	0.000
51	A	138	LEU	0	0.020	-0.003	26.019	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	139	GLN	0	0.020	0.023	25.464	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	140	LEU	0	-0.032	-0.010	22.841	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	141	SER	0	-0.046	-0.023	25.992	0.012	0.012	0.000	0.000	0.000	0.000
55	A	142	TRP	0	0.029	-0.006	22.689	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	143	VAL	0	0.031	0.026	28.828	0.011	0.011	0.000	0.000	0.000	0.000
57	A	144	ASP	-1	-0.820	-0.877	30.895	-0.167	-0.167	0.000	0.000	0.000	0.000
58	A	145	GLN	0	-0.004	-0.008	29.158	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	146	CYS	0	0.012	0.026	30.464	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	147	ALA	0	0.031	0.018	27.414	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	148	TYR	0	-0.032	-0.035	29.261	0.012	0.012	0.000	0.000	0.000	0.000
62	A	149	VAL	0	0.047	0.019	27.547	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	150	SER	0	-0.022	-0.018	29.699	0.007	0.007	0.000	0.000	0.000	0.000
64	A	151	THR	0	0.002	0.005	30.634	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	152	PHE	0	-0.012	-0.017	28.858	0.009	0.009	0.000	0.000	0.000	0.000
66	A	153	LYS	1	0.848	0.953	33.463	0.076	0.076	0.000	0.000	0.000	0.000
67	A	154	GLN	0	0.004	-0.025	34.433	0.008	0.008	0.000	0.000	0.000	0.000
68	A	155	ALA	0	-0.013	0.005	36.468	0.006	0.006	0.000	0.000	0.000	0.000
69	A	156	GLY	0	0.051	0.032	36.571	0.008	0.008	0.000	0.000	0.000	0.000
70	A	157	PRO	0	0.021	0.023	33.728	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	158	ILE	0	0.060	0.059	35.756	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	159	THR	0	-0.040	-0.020	38.979	0.008	0.008	0.000	0.000	0.000	0.000
73	A	160	ALA	0	0.006	0.010	41.409	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	161	ASN	0	0.111	0.038	40.443	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	162	SER	0	-0.047	-0.054	43.681	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	163	ARG	1	0.904	0.954	46.034	0.041	0.041	0.000	0.000	0.000	0.000
77	A	164	SER	0	0.008	-0.009	42.018	0.000	0.000	0.000	0.000	0.000	0.000
78	A	165	ALA	0	0.046	0.025	43.365	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	166	LEU	0	-0.041	-0.034	44.386	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	167	PHE	0	-0.016	-0.008	39.395	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	168	LEU	0	0.017	0.025	39.523	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	169	ARG	1	0.964	0.992	41.656	0.086	0.086	0.000	0.000	0.000	0.000
83	A	170	GLU	-1	-0.941	-0.946	40.849	-0.119	-0.119	0.000	0.000	0.000	0.000
84	A	171	PRO	0	0.003	-0.012	36.860	0.004	0.004	0.000	0.000	0.000	0.000
85	A	172	ALA	0	0.054	0.014	36.781	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	173	GLY	0	0.054	0.015	36.411	0.005	0.005	0.000	0.000	0.000	0.000
87	A	174	VAL	0	-0.042	-0.009	33.416	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	175	ALA	0	-0.009	0.012	32.481	0.006	0.006	0.000	0.000	0.000	0.000
89	A	176	VAL	0	-0.035	-0.017	32.835	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	177	ILE	0	0.009	-0.004	28.957	0.001	0.001	0.000	0.000	0.000	0.000
91	A	178	ASP	-1	-0.814	-0.879	31.767	-0.204	-0.204	0.000	0.000	0.000	0.000
92	A	179	VAL	0	0.006	-0.004	26.344	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	180	ARG	1	0.822	0.863	29.063	0.176	0.176	0.000	0.000	0.000	0.000
94	A	181	ASP	-1	-0.854	-0.918	29.895	-0.297	-0.297	0.000	0.000	0.000	0.000
95	A	182	PRO	0	-0.012	-0.013	24.816	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	183	ARG	1	0.940	0.973	25.777	0.280	0.280	0.000	0.000	0.000	0.000
97	A	184	ALA	0	-0.054	-0.028	27.249	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	185	PRO	0	-0.013	0.021	26.492	0.020	0.020	0.000	0.000	0.000	0.000
99	A	186	LYS	1	0.985	0.982	29.668	0.182	0.182	0.000	0.000	0.000	0.000
100	A	187	PRO	0	0.013	0.024	32.622	0.006	0.006	0.000	0.000	0.000	0.000
101	A	188	VAL	0	-0.093	-0.045	34.399	0.007	0.007	0.000	0.000	0.000	0.000
102	A	189	ARG	1	0.925	0.958	37.191	0.138	0.138	0.000	0.000	0.000	0.000
103	A	190	LEU	0	0.021	0.023	36.814	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	191	LEU	0	-0.063	-0.025	37.148	0.007	0.007	0.000	0.000	0.000	0.000
105	A	192	ARG	1	0.868	0.908	39.105	0.103	0.103	0.000	0.000	0.000	0.000
106	A	193	ASP	-1	-0.808	-0.844	41.622	-0.089	-0.089	0.000	0.000	0.000	0.000
107	A	194	ARG	1	0.922	0.954	42.178	0.060	0.060	0.000	0.000	0.000	0.000
108	A	195	GLY	0	-0.009	-0.005	40.226	0.001	0.001	0.000	0.000	0.000	0.000
109	A	196	SER	0	-0.034	-0.031	37.452	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	197	ILE	0	-0.036	-0.016	37.472	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	198	ASP	-1	-0.814	-0.928	36.604	-0.105	-0.105	0.000	0.000	0.000	0.000
112	A	199	ALA	0	0.017	0.010	33.924	0.004	0.004	0.000	0.000	0.000	0.000
113	A	200	VAL	0	0.009	0.016	30.802	0.001	0.001	0.000	0.000	0.000	0.000
114	A	201	GLU	-1	-0.781	-0.868	26.940	-0.136	-0.136	0.000	0.000	0.000	0.000
115	A	202	THR	0	-0.042	-0.026	29.871	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	203	MET	0	-0.048	-0.031	29.794	0.005	0.005	0.000	0.000	0.000	0.000
117	A	204	HIS	0	0.054	0.063	28.047	0.001	0.001	0.000	0.000	0.000	0.000
118	A	205	ALA	0	0.003	-0.013	30.393	0.006	0.006	0.000	0.000	0.000	0.000
119	A	206	ILE	0	-0.016	0.010	30.467	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	207	ALA	0	-0.016	-0.013	31.843	0.004	0.004	0.000	0.000	0.000	0.000
121	A	208	ALA	0	0.022	0.011	33.093	0.000	0.000	0.000	0.000	0.000	0.000
122	A	209	PRO	0	0.004	-0.017	35.751	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	210	GLY	0	-0.007	0.008	38.659	0.005	0.005	0.000	0.000	0.000	0.000
124	A	211	ARG	1	0.796	0.877	38.340	0.082	0.082	0.000	0.000	0.000	0.000
125	A	212	LYS	1	0.873	0.928	35.614	0.136	0.136	0.000	0.000	0.000	0.000
126	A	213	VAL	0	-0.008	0.018	35.938	0.004	0.004	0.000	0.000	0.000	0.000
127	A	214	LEU	0	0.004	0.014	33.217	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	215	VAL	0	-0.031	-0.018	34.930	0.009	0.009	0.000	0.000	0.000	0.000
129	A	216	ALA	0	0.031	0.008	34.710	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	217	GLY	0	-0.005	-0.002	35.803	0.007	0.007	0.000	0.000	0.000	0.000
131	A	218	ALA	0	0.027	0.017	36.746	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	219	TYR	0	0.035	0.021	30.523	0.010	0.010	0.000	0.000	0.000	0.000
133	A	220	SER	0	-0.048	-0.069	36.457	0.005	0.005	0.000	0.000	0.000	0.000
134	A	221	GLY	0	-0.030	-0.005	39.180	0.005	0.005	0.000	0.000	0.000	0.000
135	A	222	GLY	0	-0.033	-0.024	41.614	0.001	0.001	0.000	0.000	0.000	0.000
136	A	223	ILE	0	-0.023	0.002	40.597	0.004	0.004	0.000	0.000	0.000	0.000
137	A	224	ALA	0	0.000	-0.013	44.473	0.000	0.000	0.000	0.000	0.000	0.000
138	A	225	GLY	0	0.002	-0.004	47.768	0.000	0.000	0.000	0.000	0.000	0.000
139	A	226	ARG	1	0.845	0.933	42.759	0.043	0.043	0.000	0.000	0.000	0.000
140	A	227	GLY	0	0.076	0.045	49.871	0.002	0.002	0.000	0.000	0.000	0.000
141	A	228	GLU	-1	-0.914	-0.969	49.542	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	229	GLU	-1	-0.884	-0.951	48.882	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	230	ASP	-1	-0.841	-0.879	45.736	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	231	ALA	0	0.013	0.006	45.179	0.001	0.001	0.000	0.000	0.000	0.000
145	A	232	ALA	0	0.010	0.011	41.394	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	233	TRP	0	-0.054	-0.026	42.858	0.000	0.000	0.000	0.000	0.000	0.000
147	A	234	LEU	0	0.007	0.004	37.448	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	235	SER	0	-0.010	-0.008	40.177	0.003	0.003	0.000	0.000	0.000	0.000
149	A	236	ILE	0	-0.026	-0.006	39.547	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	237	TYR	0	-0.035	-0.077	38.703	0.002	0.002	0.000	0.000	0.000	0.000
151	A	238	ASP	-1	-0.854	-0.933	39.599	-0.101	-0.101	0.000	0.000	0.000	0.000
152	A	239	ALA	0	-0.027	-0.033	36.538	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	240	SER	0	-0.030	-0.014	37.841	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	241	ASN	0	0.022	0.009	39.532	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	243	LEU	0	0.077	0.016	35.506	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	244	ASN	0	-0.151	-0.084	37.719	0.002	0.002	0.000	0.000	0.000	0.000
157	A	245	PRO	0	0.042	0.038	37.358	0.006	0.006	0.000	0.000	0.000	0.000
158	A	246	LYS	1	0.927	0.969	40.185	0.094	0.094	0.000	0.000	0.000	0.000
159	A	247	LEU	0	0.039	0.020	43.101	0.001	0.001	0.000	0.000	0.000	0.000
160	A	248	GLN	0	-0.124	-0.060	43.946	0.007	0.007	0.000	0.000	0.000	0.000
161	A	249	SER	0	-0.008	-0.032	45.065	0.005	0.005	0.000	0.000	0.000	0.000
162	A	250	GLU	-1	-0.787	-0.902	44.621	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	251	PHE	0	0.010	0.007	43.281	0.005	0.005	0.000	0.000	0.000	0.000
164	A	252	LYS	1	0.931	0.972	44.335	0.039	0.039	0.000	0.000	0.000	0.000
165	A	253	TRP	0	0.028	0.006	38.546	0.006	0.006	0.000	0.000	0.000	0.000
166	A	254	PRO	0	-0.058	-0.021	44.148	0.000	0.000	0.000	0.000	0.000	0.000
167	A	255	ALA	0	0.024	0.005	42.141	0.004	0.004	0.000	0.000	0.000	0.000
168	A	256	ASN	0	-0.049	-0.047	37.835	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	257	ILE	0	-0.045	-0.023	35.984	0.003	0.003	0.000	0.000	0.000	0.000
170	A	258	HIS	0	-0.011	0.004	30.087	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	259	MET	0	0.012	0.023	26.834	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	260	VAL	0	-0.037	-0.024	31.845	0.010	0.010	0.000	0.000	0.000	0.000
173	A	261	THR	0	-0.013	-0.015	29.354	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	262	ILE	0	-0.062	-0.036	31.821	0.012	0.012	0.000	0.000	0.000	0.000
175	A	263	SER	0	0.025	0.000	32.425	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	264	PRO	0	0.065	0.023	31.179	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	265	ASN	0	-0.007	0.002	33.301	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	266	GLY	0	0.024	0.006	35.988	0.001	0.001	0.000	0.000	0.000	0.000
179	A	267	ARG	1	0.868	0.920	37.288	0.055	0.055	0.000	0.000	0.000	0.000
180	A	268	ARG	1	0.839	0.897	38.318	0.052	0.052	0.000	0.000	0.000	0.000
181	A	269	VAL	0	0.003	0.012	35.911	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	270	TYR	0	-0.017	-0.030	34.033	0.010	0.010	0.000	0.000	0.000	0.000
183	A	271	GLY	0	0.038	0.015	34.415	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	272	THR	0	-0.042	-0.020	31.521	0.008	0.008	0.000	0.000	0.000	0.000
185	A	273	GLU	-1	-0.738	-0.831	34.831	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	274	VAL	0	0.044	0.019	33.021	0.008	0.008	0.000	0.000	0.000	0.000
187	A	275	VAL	0	0.015	0.029	35.675	0.007	0.007	0.000	0.000	0.000	0.000
188	A	276	PRO	0	0.009	-0.021	38.504	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	277	GLY	0	0.013	0.006	39.813	0.003	0.003	0.000	0.000	0.000	0.000
190	A	278	LEU	0	0.030	0.001	34.403	0.006	0.006	0.000	0.000	0.000	0.000
191	A	279	GLY	0	0.057	0.025	35.216	0.002	0.002	0.000	0.000	0.000	0.000
192	A	280	SER	0	-0.047	-0.023	36.207	0.005	0.005	0.000	0.000	0.000	0.000
193	A	281	GLY	0	0.039	0.019	36.800	0.003	0.003	0.000	0.000	0.000	0.000
194	A	282	LYS	1	0.902	0.944	37.750	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	283	GLY	0	-0.002	-0.005	38.475	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	284	GLY	0	-0.009	-0.005	38.050	0.005	0.005	0.000	0.000	0.000	0.000
197	A	285	LEU	0	-0.025	-0.002	34.165	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	286	HIS	0	0.023	0.015	37.444	0.003	0.003	0.000	0.000	0.000	0.000
199	A	287	VAL	0	0.005	0.009	38.414	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	288	LEU	0	-0.019	0.001	40.172	0.003	0.003	0.000	0.000	0.000	0.000
201	A	289	ASP	-1	-0.870	-0.912	41.151	-0.054	-0.054	0.000	0.000	0.000	0.000
202	A	290	ILE	0	0.058	0.013	38.962	0.001	0.001	0.000	0.000	0.000	0.000
203	A	291	SER	0	0.005	-0.010	43.385	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	292	ASP	-1	-0.803	-0.876	44.901	-0.059	-0.059	0.000	0.000	0.000	0.000
205	A	293	MET	0	0.002	-0.005	42.190	0.000	0.000	0.000	0.000	0.000	0.000
206	A	294	LYS	1	0.931	0.979	45.365	0.067	0.067	0.000	0.000	0.000	0.000
207	A	295	ARG	1	0.808	0.903	48.398	0.052	0.052	0.000	0.000	0.000	0.000
208	A	296	PRO	0	0.017	0.027	44.843	0.002	0.002	0.000	0.000	0.000	0.000
209	A	297	ARG	1	0.952	0.974	46.167	0.040	0.040	0.000	0.000	0.000	0.000
210	A	298	TYR	0	-0.027	-0.042	43.210	0.000	0.000	0.000	0.000	0.000	0.000
211	A	299	LEU	0	-0.047	-0.026	42.819	0.003	0.003	0.000	0.000	0.000	0.000
212	A	300	GLY	0	0.018	0.012	44.533	0.004	0.004	0.000	0.000	0.000	0.000
213	A	301	ARG	1	0.826	0.915	41.793	0.010	0.010	0.000	0.000	0.000	0.000
214	A	302	PHE	0	-0.032	-0.021	39.646	0.004	0.004	0.000	0.000	0.000	0.000
215	A	303	GLY	0	0.055	0.021	39.722	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	304	VAL	0	-0.022	-0.015	35.525	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	305	THR	0	-0.058	-0.045	38.744	0.002	0.002	0.000	0.000	0.000	0.000
218	A	306	ARG	1	1.003	1.003	35.489	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	307	PRO	0	0.055	0.016	38.364	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	308	ASN	0	0.014	0.019	41.341	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	309	GLY	0	0.007	0.010	43.689	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	310	LEU	0	-0.025	-0.013	44.290	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	311	THR	0	-0.048	-0.030	42.248	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	312	ALA	0	-0.008	0.014	40.423	0.001	0.001	0.000	0.000	0.000	0.000
225	A	313	GLY	0	0.017	0.012	40.192	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	314	PHE	0	-0.030	-0.024	33.064	0.006	0.006	0.000	0.000	0.000	0.000
227	A	315	THR	0	-0.020	0.000	34.574	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	316	PRO	0	0.004	0.008	31.134	0.000	0.000	0.000	0.000	0.000	0.000
229	A	317	HIS	0	0.067	0.023	28.038	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	318	GLU	-1	-0.727	-0.830	25.103	-0.150	-0.150	0.000	0.000	0.000	0.000
231	A	319	VAL	0	-0.021	-0.016	28.359	0.012	0.012	0.000	0.000	0.000	0.000
232	A	320	SER	0	0.006	0.021	25.116	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	321	ILE	0	-0.023	-0.019	27.439	0.014	0.014	0.000	0.000	0.000	0.000
234	A	322	SER	0	0.015	0.015	28.535	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	323	HIS	0	0.029	-0.008	29.345	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	324	ASP	-1	-0.864	-0.932	30.816	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	325	GLU	-1	-0.791	-0.849	33.125	-0.049	-0.049	0.000	0.000	0.000	0.000
238	A	326	ARG	1	0.926	0.964	34.491	0.026	0.026	0.000	0.000	0.000	0.000
239	A	327	ARG	1	0.782	0.886	30.515	0.003	0.003	0.000	0.000	0.000	0.000
240	A	328	ILE	0	0.002	0.005	30.914	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	329	TYR	0	0.009	0.005	26.140	0.009	0.009	0.000	0.000	0.000	0.000
242	A	330	ALA	0	0.005	-0.002	27.901	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	331	ALA	0	0.039	0.042	25.230	0.013	0.013	0.000	0.000	0.000	0.000
244	A	332	VAL	0	-0.028	-0.018	26.957	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	333	LEU	0	-0.013	0.004	29.052	0.008	0.008	0.000	0.000	0.000	0.000
246	A	334	ALA	0	0.054	0.022	30.634	0.011	0.011	0.000	0.000	0.000	0.000
247	A	335	SER	0	-0.006	0.016	33.699	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	336	GLU	-1	-0.895	-0.950	36.300	0.019	0.019	0.000	0.000	0.000	0.000
249	A	337	THR	0	-0.083	-0.074	37.810	0.004	0.004	0.000	0.000	0.000	0.000
250	A	338	GLY	0	-0.011	-0.004	38.208	0.004	0.004	0.000	0.000	0.000	0.000
251	A	339	ASP	-1	-1.009	-0.993	33.845	0.079	0.079	0.000	0.000	0.000	0.000
252	A	340	VAL	0	-0.043	-0.012	30.166	0.007	0.007	0.000	0.000	0.000	0.000
253	A	341	PRO	0	0.012	0.013	30.263	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	342	VAL	0	-0.004	-0.007	30.879	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	343	GLY	0	0.017	0.005	29.885	0.008	0.008	0.000	0.000	0.000	0.000
256	A	344	ALA	0	-0.029	-0.004	28.907	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	345	SER	0	-0.003	-0.002	29.690	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	346	ILE	0	0.039	0.009	26.124	0.007	0.007	0.000	0.000	0.000	0.000
259	A	347	LEU	0	-0.027	-0.023	26.589	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	348	ALA	0	-0.026	0.007	29.122	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	349	SER	0	-0.002	-0.027	27.770	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	350	ASP	-1	-0.854	-0.914	27.854	0.097	0.097	0.000	0.000	0.000	0.000
263	A	351	GLY	0	-0.048	-0.037	30.280	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	352	ASP	-1	-1.010	-1.009	25.742	0.127	0.127	0.000	0.000	0.000	0.000
265	A	353	VAL	0	-0.049	-0.024	28.797	0.014	0.014	0.000	0.000	0.000	0.000
266	A	354	PRO	0	0.088	0.047	25.147	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	355	VAL	0	-0.009	0.001	24.182	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	356	GLU	-1	-0.888	-0.951	24.988	0.121	0.121	0.000	0.000	0.000	0.000
269	A	357	ASN	0	-0.029	-0.030	21.482	-0.038	-0.038	0.000	0.000	0.000	0.000
270	A	358	GLY	0	0.025	0.030	24.488	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	359	SER	0	-0.109	-0.082	26.781	0.019	0.019	0.000	0.000	0.000	0.000
272	A	360	VAL	0	0.031	0.032	23.369	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	361	TYR	0	-0.045	-0.017	26.741	0.009	0.009	0.000	0.000	0.000	0.000
274	A	362	ILE	0	0.013	0.009	26.841	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	363	LEU	0	-0.010	-0.012	30.208	0.007	0.007	0.000	0.000	0.000	0.000
276	A	364	ASP	-1	-0.856	-0.939	33.572	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	365	ASN	0	-0.005	-0.027	35.740	0.004	0.004	0.000	0.000	0.000	0.000
278	A	366	SER	0	0.016	-0.017	37.449	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	367	ASP	-1	-0.789	-0.868	39.733	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	368	ILE	0	-0.009	0.009	39.547	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	369	VAL	0	-0.084	-0.024	37.647	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	370	ASP	-1	-0.853	-0.922	40.970	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	371	GLY	0	-0.041	-0.007	44.234	0.001	0.001	0.000	0.000	0.000	0.000
284	A	372	ARG	1	0.780	0.866	42.714	0.007	0.007	0.000	0.000	0.000	0.000
285	A	373	SER	0	0.014	-0.011	47.197	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	374	GLN	0	-0.062	-0.032	48.501	0.003	0.003	0.000	0.000	0.000	0.000
287	A	375	PRO	0	0.046	0.049	43.047	0.003	0.003	0.000	0.000	0.000	0.000
288	A	376	LYS	1	0.876	0.937	42.503	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	377	MET	0	0.028	0.026	37.020	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	378	ARG	1	0.881	0.924	38.376	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	379	LEU	0	-0.017	-0.003	32.680	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	380	VAL	0	-0.051	-0.023	32.500	0.004	0.004	0.000	0.000	0.000	0.000
293	A	381	GLY	0	0.065	0.024	30.503	0.009	0.009	0.000	0.000	0.000	0.000
294	A	382	GLU	-1	-0.876	-0.926	29.237	0.053	0.053	0.000	0.000	0.000	0.000
295	A	383	ALA	0	-0.003	0.009	23.918	0.015	0.015	0.000	0.000	0.000	0.000
296	A	384	LYS	1	0.992	0.981	25.827	-0.143	-0.143	0.000	0.000	0.000	0.000
297	A	385	GLN	0	0.033	0.010	22.770	0.010	0.010	0.000	0.000	0.000	0.000
298	A	386	GLY	0	0.017	0.016	21.989	0.003	0.003	0.000	0.000	0.000	0.000
299	A	387	GLY	0	0.016	-0.003	21.503	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	388	PHE	0	-0.023	-0.015	22.928	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	389	HIS	0	-0.070	-0.041	23.268	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	390	SER	0	0.000	-0.024	21.777	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	391	VAL	0	0.023	0.007	21.648	0.005	0.005	0.000	0.000	0.000	0.000
304	A	392	VAL	0	-0.031	0.012	19.037	0.000	0.000	0.000	0.000	0.000	0.000
305	A	393	PRO	0	-0.002	-0.011	20.723	0.013	0.013	0.000	0.000	0.000	0.000
306	A	394	ALA	0	0.010	0.004	17.189	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	395	SER	0	-0.028	-0.007	18.658	0.042	0.042	0.000	0.000	0.000	0.000
308	A	396	ILE	0	0.037	0.022	13.906	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	397	ASN	0	-0.035	-0.028	14.356	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	398	GLY	0	0.001	0.003	18.275	0.016	0.016	0.000	0.000	0.000	0.000
311	A	399	VAL	0	-0.022	-0.001	19.712	0.003	0.003	0.000	0.000	0.000	0.000
312	A	400	PRO	0	0.000	0.022	20.293	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	401	HIS	0	-0.015	-0.049	17.739	0.060	0.060	0.000	0.000	0.000	0.000
314	A	402	LEU	0	-0.009	-0.008	20.024	-0.023	-0.023	0.000	0.000	0.000	0.000
315	A	403	VAL	0	-0.011	0.012	15.220	0.026	0.026	0.000	0.000	0.000	0.000
316	A	404	GLY	0	0.035	0.018	18.065	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	405	ALA	0	0.007	0.005	17.979	0.008	0.008	0.000	0.000	0.000	0.000
318	A	406	ALA	0	0.012	0.025	19.956	0.001	0.001	0.000	0.000	0.000	0.000
319	A	407	GLU	-1	-0.865	-0.965	21.341	-0.122	-0.122	0.000	0.000	0.000	0.000
320	A	408	LEU	0	-0.068	-0.028	21.388	0.021	0.021	0.000	0.000	0.000	0.000
321	A	409	GLY	0	0.058	0.030	21.651	0.014	0.014	0.000	0.000	0.000	0.000
322	A	410	ALA	0	-0.001	0.011	22.756	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	411	CYS	0	-0.102	-0.002	18.051	-0.039	-0.039	0.000	0.000	0.000	0.000
324	A	412	PRO	0	0.033	0.003	18.658	0.014	0.014	0.000	0.000	0.000	0.000
325	A	413	GLY	0	0.005	0.008	18.359	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	414	THR	0	-0.021	-0.023	19.134	0.021	0.021	0.000	0.000	0.000	0.000
327	A	415	TRP	0	-0.046	-0.036	14.202	-0.048	-0.048	0.000	0.000	0.000	0.000
328	A	416	PRO	0	0.007	0.001	13.342	0.050	0.050	0.000	0.000	0.000	0.000
329	A	417	ARG	1	0.815	0.916	14.699	-0.047	-0.047	0.000	0.000	0.000	0.000
330	A	418	ILE	0	-0.018	-0.012	12.727	-0.046	-0.046	0.000	0.000	0.000	0.000
331	A	419	ILE	0	-0.009	-0.015	16.084	0.059	0.059	0.000	0.000	0.000	0.000
332	A	420	ASN	0	-0.014	-0.002	19.569	-0.033	-0.033	0.000	0.000	0.000	0.000
333	A	421	ILE	0	0.030	-0.004	20.880	0.004	0.004	0.000	0.000	0.000	0.000
334	A	422	ALA	0	-0.018	-0.007	23.831	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	423	ASP	-1	-0.849	-0.918	25.425	0.086	0.086	0.000	0.000	0.000	0.000
336	A	424	GLU	-1	-0.816	-0.891	28.019	0.027	0.027	0.000	0.000	0.000	0.000
337	A	425	LYS	1	0.973	0.970	29.089	-0.067	-0.067	0.000	0.000	0.000	0.000
338	A	426	ASN	0	-0.127	-0.061	28.746	0.004	0.004	0.000	0.000	0.000	0.000
339	A	427	PRO	0	-0.015	0.015	24.899	0.012	0.012	0.000	0.000	0.000	0.000
340	A	428	LYS	1	0.942	0.970	21.244	-0.218	-0.218	0.000	0.000	0.000	0.000
341	A	429	ILE	0	0.008	0.010	17.974	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	430	VAL	0	-0.072	-0.048	15.671	0.032	0.032	0.000	0.000	0.000	0.000
343	A	431	GLY	0	0.072	0.044	13.297	0.088	0.088	0.000	0.000	0.000	0.000
344	A	432	GLU	-1	-0.912	-0.932	12.550	0.213	0.213	0.000	0.000	0.000	0.000
345	A	433	PHE	0	-0.019	-0.010	6.324	0.072	0.072	0.000	0.000	0.000	0.000
346	A	434	LYS	1	0.921	0.973	10.074	-0.407	-0.407	0.000	0.000	0.000	0.000
347	A	435	LEU	0	0.006	0.005	9.127	-0.062	-0.062	0.000	0.000	0.000	0.000
348	A	436	GLN	0	0.070	0.031	8.969	-0.096	-0.096	0.000	0.000	0.000	0.000
349	A	437	MET	0	0.001	0.011	11.752	0.084	0.084	0.000	0.000	0.000	0.000
350	A	438	ASN	0	-0.036	-0.023	13.913	-0.084	-0.084	0.000	0.000	0.000	0.000
351	A	439	ILE	0	-0.051	-0.027	13.518	0.045	0.045	0.000	0.000	0.000	0.000
352	A	440	LYS	1	0.999	0.998	16.575	-0.192	-0.192	0.000	0.000	0.000	0.000
353	A	441	GLU	-1	-0.864	-0.946	18.485	0.434	0.434	0.000	0.000	0.000	0.000
354	A	442	ASN	0	-0.040	-0.034	13.818	0.013	0.013	0.000	0.000	0.000	0.000
355	A	444	ASP	-1	-0.910	-0.959	20.461	0.175	0.175	0.000	0.000	0.000	0.000
356	A	445	ALA	0	-0.037	-0.014	19.513	-0.022	-0.022	0.000	0.000	0.000	0.000
357	A	446	ILE	0	-0.045	-0.020	18.495	-0.023	-0.023	0.000	0.000	0.000	0.000
358	A	447	ARG	1	0.800	0.911	21.571	-0.129	-0.129	0.000	0.000	0.000	0.000
359	A	448	PHE	0	0.013	-0.008	24.896	0.007	0.007	0.000	0.000	0.000	0.000
360	A	449	THR	0	-0.031	-0.007	27.872	0.009	0.009	0.000	0.000	0.000	0.000
361	A	450	PRO	0	0.053	0.033	28.575	0.007	0.007	0.000	0.000	0.000	0.000
362	A	451	ARG	1	1.032	1.005	28.054	-0.138	-0.138	0.000	0.000	0.000	0.000
363	A	452	LYS	1	0.921	0.962	29.380	-0.185	-0.185	0.000	0.000	0.000	0.000
364	A	453	GLU	-1	-0.964	-0.993	32.600	0.121	0.121	0.000	0.000	0.000	0.000
365	A	454	ASP	-1	-0.876	-0.930	34.024	0.049	0.049	0.000	0.000	0.000	0.000
366	A	455	PRO	0	-0.041	-0.016	35.916	0.002	0.002	0.000	0.000	0.000	0.000
367	A	456	TYR	0	-0.031	-0.023	38.453	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	457	ALA	0	0.014	0.024	35.257	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	458	SER	0	-0.038	-0.025	36.711	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	459	PHE	0	-0.016	-0.007	39.228	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	460	ILE	0	-0.036	-0.025	39.623	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	461	PRO	0	0.041	0.033	35.658	0.000	0.000	0.000	0.000	0.000	0.000
373	A	462	ILE	0	-0.016	-0.011	33.873	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	463	PRO	0	-0.029	-0.006	29.835	0.007	0.007	0.000	0.000	0.000	0.000
375	A	464	ASP	-1	-0.690	-0.835	26.797	0.036	0.036	0.000	0.000	0.000	0.000
376	A	465	ILE	0	0.036	0.010	27.175	-0.014	-0.014	0.000	0.000	0.000	0.000
377	A	466	THR	0	-0.049	-0.049	22.933	-0.020	-0.020	0.000	0.000	0.000	0.000
378	A	467	ALA	0	-0.050	-0.018	23.731	-0.015	-0.015	0.000	0.000	0.000	0.000
379	A	468	ARG	1	0.857	0.943	25.935	0.020	0.020	0.000	0.000	0.000	0.000
380	A	469	LEU	0	0.009	0.007	22.229	-0.016	-0.016	0.000	0.000	0.000	0.000
381	A	470	GLY	0	0.095	0.030	23.661	-0.019	-0.019	0.000	0.000	0.000	0.000
382	A	471	ALA	0	-0.015	0.010	21.739	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	472	VAL	0	0.029	0.006	15.250	-0.046	-0.046	0.000	0.000	0.000	0.000
384	A	473	GLY	0	0.024	0.000	17.272	0.048	0.048	0.000	0.000	0.000	0.000
385	A	474	SER	0	-0.037	-0.005	16.165	-0.027	-0.027	0.000	0.000	0.000	0.000
386	A	475	HIS	1	0.877	0.956	18.106	0.218	0.218	0.000	0.000	0.000	0.000
387	A	476	PHE	0	0.029	0.017	20.149	-0.026	-0.026	0.000	0.000	0.000	0.000
388	A	477	ASN	0	-0.019	-0.036	16.260	-0.028	-0.028	0.000	0.000	0.000	0.000
389	A	478	ASP	-1	-0.757	-0.848	16.830	-0.231	-0.231	0.000	0.000	0.000	0.000
390	A	479	VAL	0	0.023	0.008	14.708	-0.049	-0.049	0.000	0.000	0.000	0.000
391	A	480	ASP	-1	-0.786	-0.898	14.192	-0.374	-0.374	0.000	0.000	0.000	0.000
392	A	481	ASP	-1	-0.854	-0.948	16.187	-0.195	-0.195	0.000	0.000	0.000	0.000
393	A	482	ALA	0	0.003	0.008	18.644	0.021	0.021	0.000	0.000	0.000	0.000
394	A	483	ARG	1	0.884	0.933	20.823	0.117	0.117	0.000	0.000	0.000	0.000
395	A	484	ASN	0	-0.063	-0.031	18.435	0.037	0.037	0.000	0.000	0.000	0.000
396	A	485	THR	0	-0.007	0.009	13.981	-0.022	-0.022	0.000	0.000	0.000	0.000
397	A	486	ARG	1	0.884	0.951	11.847	0.323	0.323	0.000	0.000	0.000	0.000
398	A	487	LEU	0	-0.008	-0.014	8.810	0.004	0.004	0.000	0.000	0.000	0.000
399	A	488	GLY	0	0.003	0.007	9.966	0.114	0.114	0.000	0.000	0.000	0.000
400	A	489	LEU	0	-0.075	-0.051	10.730	-0.193	-0.193	0.000	0.000	0.000	0.000
401	A	490	PHE	0	0.029	0.007	10.781	0.103	0.103	0.000	0.000	0.000	0.000
402	A	491	PRO	0	0.015	0.020	13.582	-0.093	-0.093	0.000	0.000	0.000	0.000
403	A	492	PHE	0	-0.026	-0.024	12.580	0.034	0.034	0.000	0.000	0.000	0.000
404	A	493	PHE	0	0.045	0.014	16.300	0.032	0.032	0.000	0.000	0.000	0.000
405	A	494	ALA	0	0.031	0.028	18.985	-0.046	-0.046	0.000	0.000	0.000	0.000
406	A	495	GLY	0	-0.022	0.001	15.516	-0.019	-0.019	0.000	0.000	0.000	0.000
407	A	496	GLY	0	-0.002	-0.015	14.347	-0.130	-0.130	0.000	0.000	0.000	0.000
408	A	497	VAL	0	-0.031	-0.014	13.198	0.045	0.045	0.000	0.000	0.000	0.000
409	A	498	ARG	1	0.761	0.876	9.125	0.935	0.935	0.000	0.000	0.000	0.000
410	A	499	ILE	0	-0.019	-0.007	8.067	0.220	0.220	0.000	0.000	0.000	0.000
411	A	500	VAL	0	0.004	-0.004	5.997	-0.698	-0.698	0.000	0.000	0.000	0.000
412	A	501	ASP	-1	-0.799	-0.877	5.190	0.897	0.897	0.000	0.000	0.000	0.000
413	A	502	LEU	0	0.014	-0.012	6.790	0.122	0.122	0.000	0.000	0.000	0.000
414	A	503	ARG	1	0.873	0.912	7.908	-0.137	-0.137	0.000	0.000	0.000	0.000
415	A	504	ASP	-1	-0.820	-0.877	9.083	0.829	0.829	0.000	0.000	0.000	0.000
416	A	505	PRO	0	-0.008	0.004	10.179	0.006	0.006	0.000	0.000	0.000	0.000
417	A	506	THR	0	-0.060	-0.069	12.541	0.002	0.002	0.000	0.000	0.000	0.000
418	A	507	LYS	1	0.861	0.932	7.920	-1.168	-1.168	0.000	0.000	0.000	0.000
419	A	508	PRO	0	0.029	0.032	7.138	0.065	0.065	0.000	0.000	0.000	0.000
420	A	509	VAL	0	-0.013	0.000	2.017	-0.705	-0.579	2.241	-1.004	-1.363	0.002
421	A	510	GLU	-1	-0.799	-0.905	3.585	-2.708	-1.815	0.020	-0.354	-0.560	0.000
422	A	511	VAL	0	-0.050	-0.028	1.792	-7.777	-13.147	13.113	-4.702	-3.041	-0.041
423	A	512	GLY	0	0.010	0.001	3.840	0.144	0.247	0.002	-0.054	-0.051	0.000
424	A	513	TYR	0	0.003	0.020	7.193	0.320	0.320	0.000	0.000	0.000	0.000
425	A	514	TYR	0	0.004	-0.002	10.250	0.025	0.025	0.000	0.000	0.000	0.000
426	A	515	LYS	1	0.875	0.934	14.017	0.669	0.669	0.000	0.000	0.000	0.000
427	A	516	PRO	0	0.038	0.000	16.546	-0.019	-0.019	0.000	0.000	0.000	0.000
428	A	517	GLY	0	-0.021	0.014	19.902	0.019	0.019	0.000	0.000	0.000	0.000
429	A	518	ALA	0	-0.039	-0.026	22.012	0.018	0.018	0.000	0.000	0.000	0.000
430	A	519	ASN	0	-0.077	-0.055	25.470	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	520	PRO	0	0.009	0.007	28.709	0.009	0.009	0.000	0.000	0.000	0.000
432	A	521	ASP	-1	-0.901	-0.942	31.513	-0.147	-0.147	0.000	0.000	0.000	0.000
433	A	522	THR	0	0.009	0.015	31.380	0.006	0.006	0.000	0.000	0.000	0.000
434	A	523	PRO	0	-0.055	-0.038	34.544	0.009	0.009	0.000	0.000	0.000	0.000
435	A	524	LEU	0	-0.061	-0.028	33.917	0.010	0.010	0.000	0.000	0.000	0.000
436	A	525	SER	0	-0.015	-0.006	31.015	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	526	GLY	0	0.092	0.076	33.038	0.000	0.000	0.000	0.000	0.000	0.000
438	A	527	ASN	0	-0.013	-0.030	35.283	0.007	0.007	0.000	0.000	0.000	0.000
439	A	528	GLY	0	0.013	0.017	35.071	0.008	0.008	0.000	0.000	0.000	0.000
440	A	529	LEU	0	-0.039	-0.016	36.149	0.009	0.009	0.000	0.000	0.000	0.000
441	A	530	ASN	0	-0.011	0.005	30.541	0.004	0.004	0.000	0.000	0.000	0.000
442	A	531	TRP	0	0.013	-0.003	30.939	0.007	0.007	0.000	0.000	0.000	0.000
443	A	532	THR	0	-0.028	-0.017	27.631	0.008	0.008	0.000	0.000	0.000	0.000
444	A	533	GLY	0	0.042	0.024	27.722	0.001	0.001	0.000	0.000	0.000	0.000
445	A	534	LEU	0	-0.075	-0.027	23.882	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	535	ASN	0	-0.009	-0.012	26.314	0.001	0.001	0.000	0.000	0.000	0.000
447	A	536	ASP	-1	-0.851	-0.953	27.025	-0.174	-0.174	0.000	0.000	0.000	0.000
448	A	537	GLN	0	-0.027	-0.001	28.932	-0.009	-0.009	0.000	0.000	0.000	0.000
449	A	538	VAL	0	-0.059	-0.030	25.294	-0.009	-0.009	0.000	0.000	0.000	0.000
450	A	539	THR	0	0.009	0.022	21.495	-0.039	-0.039	0.000	0.000	0.000	0.000
451	A	540	ASP	-1	-0.732	-0.870	22.287	-0.280	-0.280	0.000	0.000	0.000	0.000
452	A	541	GLY	0	0.011	0.003	20.929	-0.017	-0.017	0.000	0.000	0.000	0.000
453	A	542	CYS	0	-0.152	-0.051	18.477	-0.031	-0.031	0.000	0.000	0.000	0.000
454	A	543	MET	0	0.011	0.011	20.106	0.005	0.005	0.000	0.000	0.000	0.000
455	A	544	SER	0	0.019	0.025	21.773	0.017	0.017	0.000	0.000	0.000	0.000
456	A	545	HIS	1	0.785	0.847	20.601	0.178	0.178	0.000	0.000	0.000	0.000
457	A	546	VAL	0	-0.004	-0.001	16.353	-0.015	-0.015	0.000	0.000	0.000	0.000
458	A	547	ARG	1	0.823	0.932	19.532	0.293	0.293	0.000	0.000	0.000	0.000
459	A	548	TYR	0	0.067	0.033	16.108	-0.075	-0.075	0.000	0.000	0.000	0.000
460	A	549	VAL	0	-0.053	-0.022	19.134	0.046	0.046	0.000	0.000	0.000	0.000
461	A	550	PRO	0	0.046	0.009	19.944	-0.036	-0.036	0.000	0.000	0.000	0.000
462	A	551	GLU	-1	-0.914	-0.962	21.019	-0.279	-0.279	0.000	0.000	0.000	0.000
463	A	552	SER	0	-0.048	-0.024	22.398	-0.014	-0.014	0.000	0.000	0.000	0.000
464	A	553	GLY	0	-0.022	-0.007	18.245	-0.036	-0.036	0.000	0.000	0.000	0.000
465	A	554	HIS	1	0.843	0.926	17.405	0.414	0.414	0.000	0.000	0.000	0.000
466	A	555	ILE	0	0.050	0.036	13.863	0.033	0.033	0.000	0.000	0.000	0.000
467	A	556	TRP	0	-0.041	-0.024	18.191	0.008	0.008	0.000	0.000	0.000	0.000
468	A	557	PHE	0	0.060	0.014	16.724	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	558	ALA	0	-0.011	-0.010	20.844	0.002	0.002	0.000	0.000	0.000	0.000
470	A	560	VAL	0	0.045	0.017	23.202	0.017	0.017	0.000	0.000	0.000	0.000
471	A	561	THR	0	-0.022	-0.026	26.130	0.009	0.009	0.000	0.000	0.000	0.000
472	A	562	THR	0	-0.003	0.021	22.847	0.009	0.009	0.000	0.000	0.000	0.000
473	A	563	GLY	0	-0.024	0.003	25.999	-0.007	-0.007	0.000	0.000	0.000	0.000
474	A	564	PHE	0	-0.002	-0.012	24.405	-0.023	-0.023	0.000	0.000	0.000	0.000
475	A	565	HIS	0	-0.010	-0.013	20.470	-0.020	-0.020	0.000	0.000	0.000	0.000
476	A	566	VAL	0	0.002	0.001	20.967	0.009	0.009	0.000	0.000	0.000	0.000
477	A	567	VAL	0	0.018	0.015	15.401	-0.009	-0.009	0.000	0.000	0.000	0.000
478	A	568	GLU	-1	-0.878	-0.921	16.185	-0.566	-0.566	0.000	0.000	0.000	0.000
479	A	569	LEU	0	0.021	0.007	10.346	-0.078	-0.078	0.000	0.000	0.000	0.000
480	A	570	ASN	0	0.023	0.013	12.123	0.299	0.299	0.000	0.000	0.000	0.000
481	A	571	PRO	0	0.022	0.008	13.336	-0.011	-0.011	0.000	0.000	0.000	0.000
482	A	572	ASP	-1	-0.827	-0.920	12.074	-1.511	-1.511	0.000	0.000	0.000	0.000
483	A	573	LEU	0	-0.012	-0.015	6.984	0.051	0.051	0.000	0.000	0.000	0.000
484	A	574	ARG	1	0.884	0.943	10.491	0.751	0.751	0.000	0.000	0.000	0.000
485	A	575	ALA	0	0.006	-0.003	12.870	0.119	0.119	0.000	0.000	0.000	0.000
486	A	576	ARG	1	0.950	0.979	3.888	0.471	0.818	0.000	-0.123	-0.223	0.001
487	A	577	LEU	0	-0.046	-0.023	7.120	0.185	0.185	0.000	0.000	0.000	0.000
488	A	578	GLY	0	-0.013	0.000	10.895	0.125	0.125	0.000	0.000	0.000	0.000
489	A	579	PHE	0	-0.086	-0.036	11.507	0.056	0.056	0.000	0.000	0.000	0.000
490	A	580	PRO	0	0.038	0.023	15.982	-0.015	-0.015	0.000	0.000	0.000	0.000
491	A	581	THR	0	0.011	0.009	18.883	-0.044	-0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:GLN)