FMO DATABASE

FMODB ID: JQZM9

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	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	491
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9606600.548077
FMO2-HF: Nuclear repulsion	9421089.888222
FMO2-HF: Total energy	-185510.659855
FMO2-MP2: Total energy	-186056.416517

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.
-21.586	-14.854	8.123	-6.16	-8.693	-0.036

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 : 0.011 / q_NPA : -0.003

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	-0.025	-0.013	2.579	-6.016	-3.259	1.118	-1.662	-2.213	-0.014
4	A	91	ILE	0	0.000	0.010	4.519	1.347	1.451	-0.001	-0.018	-0.085	0.000
5	A	92	GLY	0	0.020	-0.003	8.097	0.044	0.044	0.000	0.000	0.000	0.000
6	A	93	PRO	0	-0.017	-0.032	11.112	0.071	0.071	0.000	0.000	0.000	0.000
7	A	94	GLY	0	0.005	0.024	14.374	0.112	0.112	0.000	0.000	0.000	0.000
8	A	95	ASP	-1	-0.826	-0.893	10.389	-1.875	-1.875	0.000	0.000	0.000	0.000
9	A	96	ARG	1	0.865	0.932	13.483	0.886	0.886	0.000	0.000	0.000	0.000
10	A	97	PRO	0	0.066	0.024	10.343	0.069	0.069	0.000	0.000	0.000	0.000
11	A	98	GLU	-1	-0.780	-0.876	11.541	-0.973	-0.973	0.000	0.000	0.000	0.000
12	A	99	THR	0	-0.017	-0.040	12.967	-0.139	-0.139	0.000	0.000	0.000	0.000
13	A	100	GLY	0	0.010	0.015	14.389	0.090	0.090	0.000	0.000	0.000	0.000
14	A	101	LEU	0	-0.025	-0.003	12.397	-0.127	-0.127	0.000	0.000	0.000	0.000
15	A	102	GLN	0	-0.003	-0.026	6.254	0.401	0.401	0.000	0.000	0.000	0.000
16	A	103	GLY	0	0.005	-0.020	10.816	0.179	0.179	0.000	0.000	0.000	0.000
17	A	104	GLN	0	0.005	0.006	13.329	0.066	0.066	0.000	0.000	0.000	0.000
18	A	105	THR	0	-0.020	-0.011	16.290	-0.109	-0.109	0.000	0.000	0.000	0.000
19	A	106	THR	0	0.064	0.042	18.138	0.071	0.071	0.000	0.000	0.000	0.000
20	A	107	ILE	0	0.053	0.009	20.726	0.007	0.007	0.000	0.000	0.000	0.000
21	A	108	GLU	-1	-0.908	-0.947	21.816	-0.434	-0.434	0.000	0.000	0.000	0.000
22	A	109	ASP	-1	-0.757	-0.828	19.412	-0.655	-0.655	0.000	0.000	0.000	0.000
23	A	110	VAL	0	-0.025	-0.010	23.002	0.014	0.014	0.000	0.000	0.000	0.000
24	A	111	VAL	0	-0.054	-0.029	25.692	0.020	0.020	0.000	0.000	0.000	0.000
25	A	112	SER	0	-0.035	-0.033	24.947	0.004	0.004	0.000	0.000	0.000	0.000
26	A	113	GLY	0	-0.012	0.000	26.801	0.007	0.007	0.000	0.000	0.000	0.000
27	A	114	ARG	1	0.802	0.908	16.854	0.773	0.773	0.000	0.000	0.000	0.000
28	A	115	SER	0	-0.022	-0.038	21.536	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	116	LYS	1	0.923	0.969	22.503	0.323	0.323	0.000	0.000	0.000	0.000
30	A	117	LEU	0	-0.026	-0.007	22.676	0.015	0.015	0.000	0.000	0.000	0.000
31	A	118	PRO	0	-0.006	-0.007	19.145	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	119	TYR	0	-0.059	-0.060	14.817	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	120	HIS	0	-0.050	-0.029	13.247	0.094	0.094	0.000	0.000	0.000	0.000
34	A	121	ALA	0	0.017	0.011	8.485	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	122	GLY	0	0.050	0.030	8.797	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	123	VAL	0	-0.060	-0.029	9.836	0.338	0.338	0.000	0.000	0.000	0.000
37	A	124	ARG	1	0.870	0.922	12.786	0.425	0.425	0.000	0.000	0.000	0.000
38	A	125	LEU	0	0.011	0.001	16.603	0.045	0.045	0.000	0.000	0.000	0.000
39	A	126	VAL	0	-0.092	-0.042	19.654	0.020	0.020	0.000	0.000	0.000	0.000
40	A	127	GLY	0	0.072	0.027	22.070	0.021	0.021	0.000	0.000	0.000	0.000
41	A	128	ARG	1	0.887	0.955	23.443	0.369	0.369	0.000	0.000	0.000	0.000
42	A	129	THR	0	-0.027	-0.008	25.607	0.019	0.019	0.000	0.000	0.000	0.000
43	A	130	ASP	-1	-0.767	-0.888	28.134	-0.224	-0.224	0.000	0.000	0.000	0.000
44	A	131	ILE	0	-0.082	-0.049	28.528	0.010	0.010	0.000	0.000	0.000	0.000
45	A	132	TRP	0	-0.022	-0.025	32.296	0.011	0.011	0.000	0.000	0.000	0.000
46	A	133	ASN	0	0.001	0.005	32.833	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	134	ARG	1	0.828	0.909	31.350	0.167	0.167	0.000	0.000	0.000	0.000
48	A	135	GLY	0	0.041	0.028	30.548	0.004	0.004	0.000	0.000	0.000	0.000
49	A	136	GLY	0	0.069	0.036	31.171	0.011	0.011	0.000	0.000	0.000	0.000
50	A	137	ASN	0	-0.042	-0.012	27.600	0.030	0.030	0.000	0.000	0.000	0.000
51	A	138	LEU	0	0.003	-0.003	26.297	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	139	GLN	0	0.075	0.046	25.431	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	140	LEU	0	-0.039	-0.007	22.812	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	141	SER	0	-0.041	-0.023	26.299	0.018	0.018	0.000	0.000	0.000	0.000
55	A	142	TRP	0	0.030	-0.001	22.519	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	143	VAL	0	0.017	0.017	28.758	0.012	0.012	0.000	0.000	0.000	0.000
57	A	144	ASP	-1	-0.822	-0.893	30.905	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	145	GLN	0	0.014	0.002	29.003	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	146	CYS	0	0.025	0.025	30.236	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	147	ALA	0	0.022	0.009	27.535	0.003	0.003	0.000	0.000	0.000	0.000
61	A	148	TYR	0	-0.029	-0.032	29.295	0.008	0.008	0.000	0.000	0.000	0.000
62	A	149	VAL	0	0.040	0.011	27.657	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	150	SER	0	-0.012	-0.014	29.987	0.001	0.001	0.000	0.000	0.000	0.000
64	A	151	THR	0	-0.031	-0.030	30.990	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	152	PHE	0	-0.003	-0.014	29.211	0.010	0.010	0.000	0.000	0.000	0.000
66	A	153	LYS	1	0.822	0.909	33.831	0.085	0.085	0.000	0.000	0.000	0.000
67	A	154	GLN	0	-0.003	-0.026	34.735	0.008	0.008	0.000	0.000	0.000	0.000
68	A	155	ALA	0	-0.005	0.009	36.876	0.002	0.002	0.000	0.000	0.000	0.000
69	A	156	GLY	0	0.040	0.041	36.828	0.006	0.006	0.000	0.000	0.000	0.000
70	A	157	PRO	0	0.021	0.020	33.856	0.004	0.004	0.000	0.000	0.000	0.000
71	A	158	ILE	0	0.044	0.031	35.882	0.004	0.004	0.000	0.000	0.000	0.000
72	A	159	THR	0	-0.065	-0.041	39.160	0.008	0.008	0.000	0.000	0.000	0.000
73	A	160	ALA	0	0.003	-0.002	41.700	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	161	ASN	0	0.069	0.043	40.993	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	162	SER	0	-0.028	-0.034	44.191	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	163	ARG	1	0.913	0.954	46.640	0.056	0.056	0.000	0.000	0.000	0.000
77	A	164	SER	0	0.022	-0.003	42.391	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	165	ALA	0	0.020	0.011	43.760	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	166	LEU	0	-0.026	-0.022	45.124	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	167	PHE	0	0.013	0.005	39.800	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	168	LEU	0	0.019	0.022	39.999	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	169	ARG	1	0.933	0.974	42.144	0.102	0.102	0.000	0.000	0.000	0.000
83	A	170	GLU	-1	-0.892	-0.927	41.065	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	171	PRO	0	0.007	-0.002	37.055	0.001	0.001	0.000	0.000	0.000	0.000
85	A	172	ALA	0	0.045	0.017	37.087	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	173	GLY	0	0.060	0.021	36.591	0.008	0.008	0.000	0.000	0.000	0.000
87	A	174	VAL	0	-0.034	-0.005	33.323	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	175	ALA	0	-0.009	0.010	32.714	0.007	0.007	0.000	0.000	0.000	0.000
89	A	176	VAL	0	-0.038	-0.022	32.840	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	177	ILE	0	0.012	-0.002	29.163	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	178	ASP	-1	-0.809	-0.881	31.639	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	179	VAL	0	0.011	-0.003	26.140	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	180	ARG	1	0.846	0.887	28.762	0.104	0.104	0.000	0.000	0.000	0.000
94	A	181	ASP	-1	-0.800	-0.872	29.697	-0.180	-0.180	0.000	0.000	0.000	0.000
95	A	182	PRO	0	-0.007	-0.010	24.578	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	183	ARG	1	0.858	0.911	25.385	0.175	0.175	0.000	0.000	0.000	0.000
97	A	184	ALA	0	-0.049	-0.016	27.046	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	185	PRO	0	-0.007	0.015	26.329	0.018	0.018	0.000	0.000	0.000	0.000
99	A	186	LYS	1	0.944	0.952	29.484	0.129	0.129	0.000	0.000	0.000	0.000
100	A	187	PRO	0	-0.004	0.018	32.100	0.013	0.013	0.000	0.000	0.000	0.000
101	A	188	VAL	0	-0.084	-0.042	34.455	0.005	0.005	0.000	0.000	0.000	0.000
102	A	189	ARG	1	0.905	0.951	37.262	0.096	0.096	0.000	0.000	0.000	0.000
103	A	190	LEU	0	0.010	0.019	36.842	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	191	LEU	0	-0.025	0.001	37.131	0.006	0.006	0.000	0.000	0.000	0.000
105	A	192	ARG	1	0.841	0.891	39.109	0.092	0.092	0.000	0.000	0.000	0.000
106	A	193	ASP	-1	-0.751	-0.843	41.823	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	194	ARG	1	0.841	0.897	42.135	0.045	0.045	0.000	0.000	0.000	0.000
108	A	195	GLY	0	-0.011	-0.002	40.179	0.000	0.000	0.000	0.000	0.000	0.000
109	A	196	SER	0	-0.059	-0.041	37.482	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	197	ILE	0	-0.036	-0.021	37.550	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	198	ASP	-1	-0.776	-0.894	36.791	-0.113	-0.113	0.000	0.000	0.000	0.000
112	A	199	ALA	0	0.003	0.012	34.109	0.003	0.003	0.000	0.000	0.000	0.000
113	A	200	VAL	0	0.006	0.016	31.117	0.002	0.002	0.000	0.000	0.000	0.000
114	A	201	GLU	-1	-0.745	-0.847	27.435	-0.130	-0.130	0.000	0.000	0.000	0.000
115	A	202	THR	0	-0.055	-0.016	30.147	0.004	0.004	0.000	0.000	0.000	0.000
116	A	203	MET	0	-0.063	-0.043	29.640	0.004	0.004	0.000	0.000	0.000	0.000
117	A	204	HIS	0	0.066	0.055	27.964	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	205	ALA	0	-0.003	-0.016	30.179	0.002	0.002	0.000	0.000	0.000	0.000
119	A	206	ILE	0	-0.020	0.004	30.109	0.000	0.000	0.000	0.000	0.000	0.000
120	A	207	ALA	0	-0.014	-0.016	31.710	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	208	ALA	0	0.029	0.022	32.722	0.005	0.005	0.000	0.000	0.000	0.000
122	A	209	PRO	0	0.008	-0.015	35.435	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	210	GLY	0	0.000	0.014	38.464	0.000	0.000	0.000	0.000	0.000	0.000
124	A	211	ARG	1	0.792	0.871	38.446	0.018	0.018	0.000	0.000	0.000	0.000
125	A	212	LYS	1	0.840	0.908	35.082	0.049	0.049	0.000	0.000	0.000	0.000
126	A	213	VAL	0	-0.026	-0.002	35.544	0.000	0.000	0.000	0.000	0.000	0.000
127	A	214	LEU	0	0.004	0.013	33.228	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	215	VAL	0	-0.034	-0.019	34.770	0.005	0.005	0.000	0.000	0.000	0.000
129	A	216	ALA	0	0.028	0.014	34.628	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	217	GLY	0	0.015	0.007	36.068	0.006	0.006	0.000	0.000	0.000	0.000
131	A	218	ALA	0	0.012	0.003	37.069	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	219	TYR	0	-0.012	-0.012	30.884	0.005	0.005	0.000	0.000	0.000	0.000
133	A	220	SER	0	-0.041	-0.026	36.731	0.002	0.002	0.000	0.000	0.000	0.000
134	A	221	GLY	0	0.030	0.020	39.287	0.003	0.003	0.000	0.000	0.000	0.000
135	A	222	GLY	0	-0.045	-0.038	41.668	0.002	0.002	0.000	0.000	0.000	0.000
136	A	223	ILE	0	-0.048	-0.010	40.640	0.004	0.004	0.000	0.000	0.000	0.000
137	A	224	ALA	0	0.008	-0.002	44.671	0.000	0.000	0.000	0.000	0.000	0.000
138	A	225	GLY	0	0.003	-0.002	48.190	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	226	ARG	1	0.783	0.892	43.013	0.056	0.056	0.000	0.000	0.000	0.000
140	A	227	GLY	0	0.066	0.035	50.330	0.003	0.003	0.000	0.000	0.000	0.000
141	A	228	GLU	-1	-0.806	-0.889	49.942	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	229	GLU	-1	-0.883	-0.955	49.283	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	230	ASP	-1	-0.770	-0.871	45.278	-0.065	-0.065	0.000	0.000	0.000	0.000
144	A	231	ALA	0	0.030	0.033	45.377	0.000	0.000	0.000	0.000	0.000	0.000
145	A	232	ALA	0	0.029	0.020	41.541	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	233	TRP	0	-0.082	-0.050	42.894	0.004	0.004	0.000	0.000	0.000	0.000
147	A	234	LEU	0	0.001	-0.004	37.567	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	235	SER	0	-0.010	-0.008	40.459	0.003	0.003	0.000	0.000	0.000	0.000
149	A	236	ILE	0	-0.025	-0.007	39.569	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	237	TYR	0	-0.048	-0.074	38.631	0.001	0.001	0.000	0.000	0.000	0.000
151	A	238	ASP	-1	-0.862	-0.927	39.147	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	239	ALA	0	0.017	-0.011	36.200	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	240	SER	0	-0.026	-0.013	37.426	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	241	ASN	0	0.008	-0.002	39.119	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	243	LEU	0	0.074	0.036	35.445	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	244	ASN	0	-0.115	-0.067	37.563	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	245	PRO	0	0.041	0.034	37.085	0.006	0.006	0.000	0.000	0.000	0.000
158	A	246	LYS	1	0.911	0.965	39.992	0.056	0.056	0.000	0.000	0.000	0.000
159	A	247	LEU	0	0.028	0.024	43.180	0.003	0.003	0.000	0.000	0.000	0.000
160	A	248	GLN	0	-0.119	-0.063	43.676	0.005	0.005	0.000	0.000	0.000	0.000
161	A	249	SER	0	0.002	-0.028	44.867	0.003	0.003	0.000	0.000	0.000	0.000
162	A	250	GLU	-1	-0.749	-0.848	44.398	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	251	PHE	0	0.032	0.022	42.809	0.003	0.003	0.000	0.000	0.000	0.000
164	A	252	LYS	1	0.836	0.894	44.619	0.029	0.029	0.000	0.000	0.000	0.000
165	A	253	TRP	0	0.035	0.015	38.229	0.007	0.007	0.000	0.000	0.000	0.000
166	A	254	PRO	0	-0.043	-0.017	43.941	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	255	ALA	0	0.008	0.004	42.340	0.002	0.002	0.000	0.000	0.000	0.000
168	A	256	ASN	0	-0.047	-0.040	37.836	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	257	ILE	0	-0.056	-0.024	35.964	0.004	0.004	0.000	0.000	0.000	0.000
170	A	258	HIS	0	0.012	0.014	29.492	0.004	0.004	0.000	0.000	0.000	0.000
171	A	259	MET	0	0.010	0.018	26.906	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	260	VAL	0	-0.022	-0.021	31.496	0.010	0.010	0.000	0.000	0.000	0.000
173	A	261	THR	0	-0.019	-0.011	29.256	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	262	ILE	0	-0.048	-0.023	31.719	0.008	0.008	0.000	0.000	0.000	0.000
175	A	263	SER	0	0.004	-0.005	32.213	0.000	0.000	0.000	0.000	0.000	0.000
176	A	264	PRO	0	0.036	0.006	31.133	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	265	ASN	0	-0.029	-0.016	32.949	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	266	GLY	0	0.032	0.016	35.671	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	267	ARG	1	0.869	0.924	37.121	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	268	ARG	1	0.829	0.892	38.231	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	269	VAL	0	-0.002	0.005	35.754	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	270	TYR	0	-0.017	-0.032	33.977	0.006	0.006	0.000	0.000	0.000	0.000
183	A	271	GLY	0	0.047	0.010	34.689	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	272	THR	0	-0.042	-0.028	31.383	0.006	0.006	0.000	0.000	0.000	0.000
185	A	273	GLU	-1	-0.750	-0.826	34.716	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	274	VAL	0	0.046	0.022	32.375	0.006	0.006	0.000	0.000	0.000	0.000
187	A	275	VAL	0	0.002	0.015	35.491	0.001	0.001	0.000	0.000	0.000	0.000
188	A	276	PRO	0	0.014	-0.018	38.563	0.001	0.001	0.000	0.000	0.000	0.000
189	A	277	GLY	0	0.028	0.018	39.443	0.000	0.000	0.000	0.000	0.000	0.000
190	A	278	LEU	0	0.041	0.018	34.863	0.003	0.003	0.000	0.000	0.000	0.000
191	A	279	GLY	0	0.049	0.028	35.248	0.004	0.004	0.000	0.000	0.000	0.000
192	A	280	SER	0	-0.033	-0.032	36.232	0.007	0.007	0.000	0.000	0.000	0.000
193	A	281	GLY	0	0.034	0.015	36.819	0.005	0.005	0.000	0.000	0.000	0.000
194	A	282	LYS	1	0.813	0.886	37.782	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	283	GLY	0	0.005	-0.001	38.223	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	284	GLY	0	-0.017	-0.019	38.012	0.006	0.006	0.000	0.000	0.000	0.000
197	A	285	LEU	0	-0.029	-0.001	33.868	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	286	HIS	0	0.027	0.012	37.248	0.005	0.005	0.000	0.000	0.000	0.000
199	A	287	VAL	0	-0.013	-0.002	38.226	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	288	LEU	0	-0.009	0.009	40.142	0.001	0.001	0.000	0.000	0.000	0.000
201	A	289	ASP	-1	-0.767	-0.834	40.903	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	290	ILE	0	0.056	0.021	38.796	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	291	SER	0	-0.006	-0.029	43.242	0.000	0.000	0.000	0.000	0.000	0.000
204	A	292	ASP	-1	-0.805	-0.870	44.774	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	293	MET	0	0.006	0.003	41.535	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	294	LYS	1	0.920	0.975	44.963	0.029	0.029	0.000	0.000	0.000	0.000
207	A	295	ARG	1	0.829	0.909	48.067	0.018	0.018	0.000	0.000	0.000	0.000
208	A	296	PRO	0	-0.005	0.012	44.523	0.003	0.003	0.000	0.000	0.000	0.000
209	A	297	ARG	1	0.869	0.923	45.868	0.001	0.001	0.000	0.000	0.000	0.000
210	A	298	TYR	0	-0.017	-0.038	43.181	0.002	0.002	0.000	0.000	0.000	0.000
211	A	299	LEU	0	-0.054	-0.032	42.448	0.002	0.002	0.000	0.000	0.000	0.000
212	A	300	GLY	0	0.019	0.017	44.447	0.003	0.003	0.000	0.000	0.000	0.000
213	A	301	ARG	1	0.814	0.885	41.779	0.004	0.004	0.000	0.000	0.000	0.000
214	A	302	PHE	0	-0.011	-0.011	39.365	0.003	0.003	0.000	0.000	0.000	0.000
215	A	303	GLY	0	0.060	0.024	39.362	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	304	VAL	0	-0.020	-0.004	35.458	0.002	0.002	0.000	0.000	0.000	0.000
217	A	305	THR	0	-0.030	-0.028	38.501	0.000	0.000	0.000	0.000	0.000	0.000
218	A	306	ARG	1	0.888	0.945	34.522	-0.050	-0.050	0.000	0.000	0.000	0.000
219	A	307	PRO	0	0.036	0.001	38.074	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	308	ASN	0	-0.002	0.008	41.014	0.000	0.000	0.000	0.000	0.000	0.000
221	A	309	GLY	0	0.000	0.004	43.651	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	310	LEU	0	-0.019	-0.006	44.368	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	311	THR	0	-0.020	-0.015	42.116	0.003	0.003	0.000	0.000	0.000	0.000
224	A	312	ALA	0	-0.020	0.007	40.901	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	313	GLY	0	0.011	-0.003	40.304	0.000	0.000	0.000	0.000	0.000	0.000
226	A	314	PHE	0	-0.012	-0.014	32.701	0.005	0.005	0.000	0.000	0.000	0.000
227	A	315	THR	0	-0.027	-0.012	34.538	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	316	PRO	0	0.006	0.008	31.071	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	317	HIS	0	0.057	0.045	27.930	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	318	GLU	-1	-0.739	-0.828	25.161	-0.093	-0.093	0.000	0.000	0.000	0.000
231	A	319	VAL	0	-0.021	-0.021	28.048	0.012	0.012	0.000	0.000	0.000	0.000
232	A	320	SER	0	-0.014	-0.004	24.672	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	321	ILE	0	-0.010	-0.009	27.216	0.009	0.009	0.000	0.000	0.000	0.000
234	A	322	SER	0	-0.004	-0.004	28.336	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	323	HIS	0	0.065	0.018	28.902	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	324	ASP	-1	-0.844	-0.908	30.521	0.053	0.053	0.000	0.000	0.000	0.000
237	A	325	GLU	-1	-0.771	-0.832	32.880	0.008	0.008	0.000	0.000	0.000	0.000
238	A	326	ARG	1	0.847	0.914	34.259	-0.052	-0.052	0.000	0.000	0.000	0.000
239	A	327	ARG	1	0.775	0.868	30.340	-0.075	-0.075	0.000	0.000	0.000	0.000
240	A	328	ILE	0	0.011	0.006	30.623	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	329	TYR	0	0.015	0.010	25.882	0.008	0.008	0.000	0.000	0.000	0.000
242	A	330	ALA	0	0.020	-0.001	27.811	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	331	ALA	0	0.023	0.038	24.971	0.012	0.012	0.000	0.000	0.000	0.000
244	A	332	VAL	0	-0.032	-0.019	26.840	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	333	LEU	0	-0.014	0.004	29.062	0.004	0.004	0.000	0.000	0.000	0.000
246	A	334	ALA	0	0.057	0.025	30.703	0.005	0.005	0.000	0.000	0.000	0.000
247	A	335	SER	0	0.012	-0.015	33.824	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	336	GLU	-1	-0.835	-0.879	36.409	0.013	0.013	0.000	0.000	0.000	0.000
249	A	337	THR	0	-0.038	-0.026	38.267	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	338	GLY	0	0.017	0.014	38.586	0.004	0.004	0.000	0.000	0.000	0.000
251	A	339	ASP	-1	-0.870	-0.938	34.331	0.063	0.063	0.000	0.000	0.000	0.000
252	A	340	VAL	0	-0.056	-0.009	30.451	0.008	0.008	0.000	0.000	0.000	0.000
253	A	341	PRO	0	0.017	0.015	30.811	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	342	VAL	0	-0.001	-0.002	31.127	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	343	GLY	0	0.026	0.011	30.095	0.006	0.006	0.000	0.000	0.000	0.000
256	A	344	ALA	0	-0.017	-0.002	29.336	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	345	SER	0	-0.003	-0.007	29.938	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	346	ILE	0	0.039	0.012	26.528	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	347	LEU	0	-0.011	-0.005	26.943	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	348	ALA	0	-0.024	0.003	29.398	0.001	0.001	0.000	0.000	0.000	0.000
261	A	349	SER	0	-0.009	-0.030	27.757	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	350	ASP	-1	-0.781	-0.878	28.146	-0.093	-0.093	0.000	0.000	0.000	0.000
263	A	351	GLY	0	-0.042	-0.017	30.279	0.002	0.002	0.000	0.000	0.000	0.000
264	A	352	ASP	-1	-0.895	-0.944	26.417	-0.040	-0.040	0.000	0.000	0.000	0.000
265	A	353	VAL	0	-0.012	0.000	29.264	0.009	0.009	0.000	0.000	0.000	0.000
266	A	354	PRO	0	0.060	0.032	25.178	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	355	VAL	0	-0.027	-0.004	24.343	0.003	0.003	0.000	0.000	0.000	0.000
268	A	356	GLU	-1	-0.811	-0.891	25.667	0.044	0.044	0.000	0.000	0.000	0.000
269	A	357	ASN	0	-0.043	-0.034	21.766	-0.035	-0.035	0.000	0.000	0.000	0.000
270	A	358	GLY	0	0.007	0.019	24.698	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	359	SER	0	-0.098	-0.084	26.765	0.019	0.019	0.000	0.000	0.000	0.000
272	A	360	VAL	0	0.014	0.032	23.113	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	361	TYR	0	-0.002	-0.010	26.446	0.012	0.012	0.000	0.000	0.000	0.000
274	A	362	ILE	0	0.012	0.009	26.324	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	363	LEU	0	0.003	0.003	30.054	0.003	0.003	0.000	0.000	0.000	0.000
276	A	364	ASP	-1	-0.799	-0.884	33.397	0.055	0.055	0.000	0.000	0.000	0.000
277	A	365	ASN	0	0.001	-0.022	35.511	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	366	SER	0	-0.007	-0.046	37.260	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	367	ASP	-1	-0.789	-0.857	39.412	0.039	0.039	0.000	0.000	0.000	0.000
280	A	368	ILE	0	0.032	0.026	39.407	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	369	VAL	0	-0.079	-0.031	37.208	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	370	ASP	-1	-0.820	-0.893	40.526	0.043	0.043	0.000	0.000	0.000	0.000
283	A	371	GLY	0	-0.021	0.003	43.637	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	372	ARG	1	0.808	0.892	41.978	-0.046	-0.046	0.000	0.000	0.000	0.000
285	A	373	SER	0	0.029	0.001	46.953	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	374	GLN	0	-0.043	-0.018	48.417	0.003	0.003	0.000	0.000	0.000	0.000
287	A	375	PRO	0	0.069	0.052	42.826	0.002	0.002	0.000	0.000	0.000	0.000
288	A	376	LYS	1	0.826	0.916	42.517	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	377	MET	0	0.024	0.014	36.943	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	378	ARG	1	0.773	0.851	37.850	-0.048	-0.048	0.000	0.000	0.000	0.000
291	A	379	LEU	0	-0.015	-0.001	32.067	0.002	0.002	0.000	0.000	0.000	0.000
292	A	380	VAL	0	-0.051	-0.022	32.322	0.003	0.003	0.000	0.000	0.000	0.000
293	A	381	GLY	0	0.062	0.022	30.764	0.009	0.009	0.000	0.000	0.000	0.000
294	A	382	GLU	-1	-0.842	-0.886	29.328	0.060	0.060	0.000	0.000	0.000	0.000
295	A	383	ALA	0	0.024	0.014	24.158	0.014	0.014	0.000	0.000	0.000	0.000
296	A	384	LYS	1	0.827	0.882	25.610	-0.088	-0.088	0.000	0.000	0.000	0.000
297	A	385	GLN	0	-0.005	-0.025	23.175	0.014	0.014	0.000	0.000	0.000	0.000
298	A	386	GLY	0	-0.001	0.002	21.811	0.000	0.000	0.000	0.000	0.000	0.000
299	A	387	GLY	0	0.004	-0.008	21.393	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	388	PHE	0	-0.012	-0.016	23.045	0.006	0.006	0.000	0.000	0.000	0.000
301	A	389	HIS	0	-0.048	-0.021	23.237	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	390	SER	0	-0.005	-0.049	22.069	0.001	0.001	0.000	0.000	0.000	0.000
303	A	391	VAL	0	-0.008	-0.013	21.470	0.007	0.007	0.000	0.000	0.000	0.000
304	A	392	VAL	0	-0.030	0.024	18.504	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	393	PRO	0	-0.003	-0.007	20.491	0.018	0.018	0.000	0.000	0.000	0.000
306	A	394	ALA	0	0.003	-0.003	16.894	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	395	SER	0	-0.042	-0.026	18.078	0.017	0.017	0.000	0.000	0.000	0.000
308	A	396	ILE	0	0.041	0.028	13.503	0.009	0.009	0.000	0.000	0.000	0.000
309	A	397	ASN	0	-0.040	-0.036	13.442	0.003	0.003	0.000	0.000	0.000	0.000
310	A	398	GLY	0	0.010	0.015	17.198	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	399	VAL	0	-0.026	-0.006	19.207	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	400	PRO	0	-0.019	0.013	19.824	0.000	0.000	0.000	0.000	0.000	0.000
313	A	401	HIS	0	-0.002	-0.039	17.797	0.043	0.043	0.000	0.000	0.000	0.000
314	A	402	LEU	0	-0.010	0.001	20.004	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	403	VAL	0	-0.011	0.000	14.831	0.029	0.029	0.000	0.000	0.000	0.000
316	A	404	GLY	0	0.049	0.023	17.844	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	405	ALA	0	0.015	0.016	18.081	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	406	ALA	0	0.024	0.029	19.981	0.011	0.011	0.000	0.000	0.000	0.000
319	A	407	GLU	-1	-0.859	-0.964	21.303	-0.143	-0.143	0.000	0.000	0.000	0.000
320	A	408	LEU	0	-0.012	-0.009	22.093	0.015	0.015	0.000	0.000	0.000	0.000
321	A	409	GLY	0	0.038	0.030	22.114	0.001	0.001	0.000	0.000	0.000	0.000
322	A	410	ALA	0	0.002	0.010	23.346	-0.026	-0.026	0.000	0.000	0.000	0.000
323	A	411	CYS	0	-0.091	-0.001	18.576	-0.033	-0.033	0.000	0.000	0.000	0.000
324	A	412	PRO	0	0.055	0.017	19.075	0.018	0.018	0.000	0.000	0.000	0.000
325	A	413	GLY	0	-0.003	0.002	18.665	-0.032	-0.032	0.000	0.000	0.000	0.000
326	A	414	THR	0	-0.024	-0.031	19.590	0.028	0.028	0.000	0.000	0.000	0.000
327	A	415	TRP	0	0.019	-0.014	14.571	-0.066	-0.066	0.000	0.000	0.000	0.000
328	A	416	PRO	0	0.001	0.002	13.488	0.057	0.057	0.000	0.000	0.000	0.000
329	A	417	ARG	1	0.764	0.892	14.903	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	418	ILE	0	-0.008	0.004	12.467	-0.025	-0.025	0.000	0.000	0.000	0.000
331	A	419	ILE	0	0.003	-0.002	16.194	0.039	0.039	0.000	0.000	0.000	0.000
332	A	420	ASN	0	0.014	0.009	19.360	-0.020	-0.020	0.000	0.000	0.000	0.000
333	A	421	ILE	0	0.007	-0.017	20.675	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	422	ALA	0	-0.023	-0.007	23.398	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	423	ASP	-1	-0.783	-0.858	25.119	0.148	0.148	0.000	0.000	0.000	0.000
336	A	424	GLU	-1	-0.802	-0.874	27.728	0.101	0.101	0.000	0.000	0.000	0.000
337	A	425	LYS	1	0.867	0.902	28.890	-0.149	-0.149	0.000	0.000	0.000	0.000
338	A	426	ASN	0	-0.106	-0.052	28.448	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	427	PRO	0	-0.047	-0.004	25.155	0.021	0.021	0.000	0.000	0.000	0.000
340	A	428	LYS	1	0.902	0.941	21.734	-0.267	-0.267	0.000	0.000	0.000	0.000
341	A	429	ILE	0	0.020	0.013	18.483	0.016	0.016	0.000	0.000	0.000	0.000
342	A	430	VAL	0	-0.051	-0.034	16.045	0.022	0.022	0.000	0.000	0.000	0.000
343	A	431	GLY	0	0.056	0.031	13.598	0.091	0.091	0.000	0.000	0.000	0.000
344	A	432	GLU	-1	-0.848	-0.898	13.080	0.045	0.045	0.000	0.000	0.000	0.000
345	A	433	PHE	0	-0.005	-0.009	6.746	0.062	0.062	0.000	0.000	0.000	0.000
346	A	434	LYS	1	0.836	0.924	10.155	0.008	0.008	0.000	0.000	0.000	0.000
347	A	435	LEU	0	0.009	0.019	9.426	-0.142	-0.142	0.000	0.000	0.000	0.000
348	A	436	GLN	0	0.056	0.022	9.716	0.011	0.011	0.000	0.000	0.000	0.000
349	A	437	MET	0	0.010	0.015	12.217	0.104	0.104	0.000	0.000	0.000	0.000
350	A	438	ASN	0	-0.039	-0.019	14.062	-0.021	-0.021	0.000	0.000	0.000	0.000
351	A	439	ILE	0	-0.041	-0.016	13.642	0.078	0.078	0.000	0.000	0.000	0.000
352	A	440	LYS	1	0.839	0.915	16.847	0.036	0.036	0.000	0.000	0.000	0.000
353	A	441	GLU	-1	-0.847	-0.946	18.899	0.038	0.038	0.000	0.000	0.000	0.000
354	A	442	ASN	0	-0.024	-0.032	14.349	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	444	ASP	-1	-0.790	-0.879	21.183	-0.085	-0.085	0.000	0.000	0.000	0.000
356	A	445	ALA	0	-0.029	-0.007	20.165	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	446	ILE	0	-0.045	-0.021	18.858	-0.024	-0.024	0.000	0.000	0.000	0.000
358	A	447	ARG	1	0.783	0.896	22.040	0.106	0.106	0.000	0.000	0.000	0.000
359	A	448	PHE	0	0.014	-0.009	24.788	0.002	0.002	0.000	0.000	0.000	0.000
360	A	449	THR	0	-0.028	0.000	28.355	0.013	0.013	0.000	0.000	0.000	0.000
361	A	450	PRO	0	0.051	0.028	28.336	0.002	0.002	0.000	0.000	0.000	0.000
362	A	451	ARG	1	0.805	0.854	27.005	0.071	0.071	0.000	0.000	0.000	0.000
363	A	452	LYS	1	0.826	0.912	29.818	0.062	0.062	0.000	0.000	0.000	0.000
364	A	453	GLU	-1	-0.857	-0.929	32.071	-0.073	-0.073	0.000	0.000	0.000	0.000
365	A	454	ASP	-1	-0.849	-0.913	34.562	-0.086	-0.086	0.000	0.000	0.000	0.000
366	A	455	PRO	0	-0.045	-0.021	36.289	0.006	0.006	0.000	0.000	0.000	0.000
367	A	456	TYR	0	-0.030	-0.027	38.886	0.005	0.005	0.000	0.000	0.000	0.000
368	A	457	ALA	0	0.025	0.023	35.414	0.000	0.000	0.000	0.000	0.000	0.000
369	A	458	SER	0	-0.038	-0.021	36.808	0.000	0.000	0.000	0.000	0.000	0.000
370	A	459	PHE	0	-0.026	-0.005	39.513	0.001	0.001	0.000	0.000	0.000	0.000
371	A	460	ILE	0	-0.040	-0.032	40.535	0.000	0.000	0.000	0.000	0.000	0.000
372	A	461	PRO	0	0.026	0.019	35.974	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	462	ILE	0	0.002	0.005	34.483	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	463	PRO	0	-0.014	0.000	30.302	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	464	ASP	-1	-0.681	-0.819	27.203	-0.193	-0.193	0.000	0.000	0.000	0.000
376	A	465	ILE	0	0.014	0.002	27.257	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	466	THR	0	-0.040	-0.051	23.325	-0.014	-0.014	0.000	0.000	0.000	0.000
378	A	467	ALA	0	-0.049	-0.012	24.079	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	468	ARG	1	0.815	0.912	26.312	0.165	0.165	0.000	0.000	0.000	0.000
380	A	469	LEU	0	0.009	0.010	22.461	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	470	GLY	0	0.101	0.035	24.066	0.000	0.000	0.000	0.000	0.000	0.000
382	A	471	ALA	0	-0.015	0.006	22.311	-0.018	-0.018	0.000	0.000	0.000	0.000
383	A	472	VAL	0	0.005	-0.005	15.717	-0.026	-0.026	0.000	0.000	0.000	0.000
384	A	473	GLY	0	0.020	-0.001	17.588	0.012	0.012	0.000	0.000	0.000	0.000
385	A	474	SER	0	-0.040	-0.010	16.419	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	475	HIS	1	0.829	0.921	18.486	0.206	0.206	0.000	0.000	0.000	0.000
387	A	476	PHE	0	0.010	0.012	20.426	-0.013	-0.013	0.000	0.000	0.000	0.000
388	A	477	ASN	0	-0.019	-0.029	16.435	-0.039	-0.039	0.000	0.000	0.000	0.000
389	A	478	ASP	-1	-0.743	-0.837	16.969	-0.116	-0.116	0.000	0.000	0.000	0.000
390	A	479	VAL	0	0.022	-0.005	14.180	-0.027	-0.027	0.000	0.000	0.000	0.000
391	A	480	ASP	-1	-0.781	-0.888	13.630	0.094	0.094	0.000	0.000	0.000	0.000
392	A	481	ASP	-1	-0.817	-0.921	15.519	0.079	0.079	0.000	0.000	0.000	0.000
393	A	482	ALA	0	0.011	0.018	17.986	0.034	0.034	0.000	0.000	0.000	0.000
394	A	483	ARG	1	0.852	0.903	20.230	-0.080	-0.080	0.000	0.000	0.000	0.000
395	A	484	ASN	0	-0.038	-0.003	18.107	0.063	0.063	0.000	0.000	0.000	0.000
396	A	485	THR	0	0.000	-0.002	13.539	0.008	0.008	0.000	0.000	0.000	0.000
397	A	486	ARG	1	0.822	0.897	10.858	-0.248	-0.248	0.000	0.000	0.000	0.000
398	A	487	LEU	0	-0.021	-0.022	7.905	0.089	0.089	0.000	0.000	0.000	0.000
399	A	488	GLY	0	0.005	0.016	9.580	0.037	0.037	0.000	0.000	0.000	0.000
400	A	489	LEU	0	-0.059	-0.040	10.537	-0.147	-0.147	0.000	0.000	0.000	0.000
401	A	490	PHE	0	0.032	0.013	10.503	0.068	0.068	0.000	0.000	0.000	0.000
402	A	491	PRO	0	0.011	0.017	14.078	-0.109	-0.109	0.000	0.000	0.000	0.000
403	A	492	PHE	0	-0.014	-0.024	12.788	0.025	0.025	0.000	0.000	0.000	0.000
404	A	493	PHE	0	0.073	0.035	16.840	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	494	ALA	0	0.044	0.032	19.579	-0.036	-0.036	0.000	0.000	0.000	0.000
406	A	495	GLY	0	0.001	0.004	15.829	-0.044	-0.044	0.000	0.000	0.000	0.000
407	A	496	GLY	0	-0.030	-0.013	14.754	-0.130	-0.130	0.000	0.000	0.000	0.000
408	A	497	VAL	0	-0.024	-0.013	13.455	0.062	0.062	0.000	0.000	0.000	0.000
409	A	498	ARG	1	0.714	0.834	9.594	1.103	1.103	0.000	0.000	0.000	0.000
410	A	499	ILE	0	0.000	0.003	8.023	0.235	0.235	0.000	0.000	0.000	0.000
411	A	500	VAL	0	-0.003	0.003	5.657	-0.624	-0.624	0.000	0.000	0.000	0.000
412	A	501	ASP	-1	-0.779	-0.867	4.650	2.400	2.448	-0.001	-0.002	-0.045	0.000
413	A	502	LEU	0	0.017	-0.011	6.209	-0.120	-0.120	0.000	0.000	0.000	0.000
414	A	503	ARG	1	0.847	0.902	7.192	-1.658	-1.658	0.000	0.000	0.000	0.000
415	A	504	ASP	-1	-0.767	-0.829	8.930	1.154	1.154	0.000	0.000	0.000	0.000
416	A	505	PRO	0	0.008	0.004	10.082	-0.063	-0.063	0.000	0.000	0.000	0.000
417	A	506	THR	0	-0.055	-0.058	12.400	-0.042	-0.042	0.000	0.000	0.000	0.000
418	A	507	LYS	1	0.785	0.878	7.927	-1.303	-1.303	0.000	0.000	0.000	0.000
419	A	508	PRO	0	0.028	0.023	7.009	0.109	0.109	0.000	0.000	0.000	0.000
420	A	509	VAL	0	-0.016	0.004	2.542	-1.201	-0.323	0.890	-0.527	-1.241	0.001
421	A	510	GLU	-1	-0.796	-0.887	3.794	-3.170	-2.535	0.008	-0.237	-0.406	-0.001
422	A	511	VAL	0	-0.055	-0.041	2.185	-7.316	-6.681	5.808	-2.885	-3.558	-0.028
423	A	512	GLY	0	0.020	0.007	3.781	0.176	0.297	0.003	-0.047	-0.076	0.000
424	A	513	TYR	0	-0.012	0.006	7.462	0.239	0.239	0.000	0.000	0.000	0.000
425	A	514	TYR	0	0.025	-0.004	10.700	0.036	0.036	0.000	0.000	0.000	0.000
426	A	515	LYS	1	0.887	0.959	14.516	0.889	0.889	0.000	0.000	0.000	0.000
427	A	516	PRO	0	0.004	-0.010	17.042	-0.023	-0.023	0.000	0.000	0.000	0.000
428	A	517	GLY	0	-0.022	0.003	20.209	0.024	0.024	0.000	0.000	0.000	0.000
429	A	518	ALA	0	-0.012	-0.002	22.395	0.004	0.004	0.000	0.000	0.000	0.000
430	A	519	ASN	0	-0.088	-0.068	25.664	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	520	PRO	0	0.056	0.028	29.099	0.013	0.013	0.000	0.000	0.000	0.000
432	A	521	ASP	-1	-0.889	-0.929	31.918	-0.191	-0.191	0.000	0.000	0.000	0.000
433	A	522	THR	0	-0.006	0.014	31.688	0.013	0.013	0.000	0.000	0.000	0.000
434	A	523	PRO	0	-0.042	-0.020	34.795	0.005	0.005	0.000	0.000	0.000	0.000
435	A	524	LEU	0	-0.043	-0.012	34.394	0.010	0.010	0.000	0.000	0.000	0.000
436	A	525	SER	0	-0.056	-0.050	31.453	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	526	GLY	0	0.092	0.091	33.132	-0.009	-0.009	0.000	0.000	0.000	0.000
438	A	527	ASN	0	-0.034	-0.036	35.380	0.007	0.007	0.000	0.000	0.000	0.000
439	A	528	GLY	0	0.041	0.032	35.012	0.007	0.007	0.000	0.000	0.000	0.000
440	A	529	LEU	0	-0.055	-0.020	36.076	0.006	0.006	0.000	0.000	0.000	0.000
441	A	530	ASN	0	-0.002	-0.001	31.229	0.015	0.015	0.000	0.000	0.000	0.000
442	A	531	TRP	0	0.003	-0.009	31.254	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	532	THR	0	-0.024	-0.013	28.194	0.004	0.004	0.000	0.000	0.000	0.000
444	A	533	GLY	0	0.021	0.008	28.107	-0.008	-0.008	0.000	0.000	0.000	0.000
445	A	534	LEU	0	-0.060	-0.017	24.490	-0.012	-0.012	0.000	0.000	0.000	0.000
446	A	535	ASN	0	-0.020	-0.021	26.944	0.017	0.017	0.000	0.000	0.000	0.000
447	A	536	ASP	-1	-0.759	-0.900	27.634	-0.240	-0.240	0.000	0.000	0.000	0.000
448	A	537	GLN	0	-0.077	-0.050	29.154	-0.016	-0.016	0.000	0.000	0.000	0.000
449	A	538	VAL	0	-0.078	-0.044	25.644	-0.011	-0.011	0.000	0.000	0.000	0.000
450	A	539	THR	0	-0.020	0.002	22.118	-0.056	-0.056	0.000	0.000	0.000	0.000
451	A	540	ASP	-1	-0.737	-0.839	22.884	-0.298	-0.298	0.000	0.000	0.000	0.000
452	A	541	GLY	0	0.012	-0.002	21.240	-0.030	-0.030	0.000	0.000	0.000	0.000
453	A	542	CYS	0	-0.187	-0.058	18.701	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	543	MET	0	0.030	0.013	20.391	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	544	SER	0	0.018	0.029	21.932	0.018	0.018	0.000	0.000	0.000	0.000
456	A	545	HIS	1	0.787	0.844	20.844	0.104	0.104	0.000	0.000	0.000	0.000
457	A	546	VAL	0	-0.023	-0.010	16.335	-0.020	-0.020	0.000	0.000	0.000	0.000
458	A	547	ARG	1	0.803	0.928	19.580	0.148	0.148	0.000	0.000	0.000	0.000
459	A	548	TYR	0	0.045	0.012	15.745	-0.049	-0.049	0.000	0.000	0.000	0.000
460	A	549	VAL	0	-0.037	-0.009	18.864	0.025	0.025	0.000	0.000	0.000	0.000
461	A	550	PRO	0	0.081	0.032	19.048	-0.010	-0.010	0.000	0.000	0.000	0.000
462	A	551	GLU	-1	-0.916	-0.965	20.127	-0.043	-0.043	0.000	0.000	0.000	0.000
463	A	552	SER	0	-0.068	-0.043	21.595	-0.015	-0.015	0.000	0.000	0.000	0.000
464	A	553	GLY	0	-0.010	-0.009	17.506	-0.022	-0.022	0.000	0.000	0.000	0.000
465	A	554	HIS	1	0.838	0.921	16.745	0.192	0.192	0.000	0.000	0.000	0.000
466	A	555	ILE	0	0.024	0.014	13.520	0.035	0.035	0.000	0.000	0.000	0.000
467	A	556	TRP	0	-0.033	-0.023	17.987	-0.009	-0.009	0.000	0.000	0.000	0.000
468	A	557	PHE	0	0.059	0.018	16.293	0.008	0.008	0.000	0.000	0.000	0.000
469	A	558	ALA	0	-0.013	-0.011	21.038	0.003	0.003	0.000	0.000	0.000	0.000
470	A	560	VAL	0	0.052	0.032	23.630	0.017	0.017	0.000	0.000	0.000	0.000
471	A	561	THR	0	-0.023	-0.041	26.472	0.016	0.016	0.000	0.000	0.000	0.000
472	A	562	THR	0	0.007	-0.001	23.580	0.009	0.009	0.000	0.000	0.000	0.000
473	A	563	GLY	0	-0.014	0.011	26.315	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	564	PHE	0	-0.003	-0.005	24.642	-0.019	-0.019	0.000	0.000	0.000	0.000
475	A	565	HIS	0	-0.023	-0.023	20.664	-0.037	-0.037	0.000	0.000	0.000	0.000
476	A	566	VAL	0	-0.002	-0.001	21.062	0.022	0.022	0.000	0.000	0.000	0.000
477	A	567	VAL	0	0.027	0.018	15.673	-0.019	-0.019	0.000	0.000	0.000	0.000
478	A	568	GLU	-1	-0.815	-0.899	15.792	-0.265	-0.265	0.000	0.000	0.000	0.000
479	A	569	LEU	0	0.024	0.014	9.981	-0.103	-0.103	0.000	0.000	0.000	0.000
480	A	570	ASN	0	0.011	0.015	12.085	0.185	0.185	0.000	0.000	0.000	0.000
481	A	571	PRO	0	0.013	0.005	13.030	0.092	0.092	0.000	0.000	0.000	0.000
482	A	572	ASP	-1	-0.826	-0.921	11.868	-0.624	-0.624	0.000	0.000	0.000	0.000
483	A	573	LEU	0	0.005	0.000	6.332	0.273	0.273	0.000	0.000	0.000	0.000
484	A	574	ARG	1	0.857	0.919	9.961	0.323	0.323	0.000	0.000	0.000	0.000
485	A	575	ALA	0	0.016	0.002	12.522	0.121	0.121	0.000	0.000	0.000	0.000
486	A	576	ARG	1	0.883	0.946	2.971	-6.970	-5.416	0.298	-0.782	-1.069	0.006
487	A	577	LEU	0	-0.018	-0.021	6.233	0.382	0.382	0.000	0.000	0.000	0.000
488	A	578	GLY	0	0.007	0.019	10.070	-0.031	-0.031	0.000	0.000	0.000	0.000
489	A	579	PHE	0	-0.043	-0.009	11.156	-0.048	-0.048	0.000	0.000	0.000	0.000
490	A	580	PRO	0	0.017	0.017	15.449	0.004	0.004	0.000	0.000	0.000	0.000
491	A	581	THR	0	0.030	0.022	18.231	-0.026	-0.026	0.000	0.000	0.000	0.000

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