FMO DATABASE

FMODB ID: 2L42R

Calculation Name: 3ALZ-AB-Other466

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 3ALZ

Chain ID: AB

ChEMBL ID:

UniProt ID: P08362

Base Structure: Homology modeling

Registration Date: 2024-03-27

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	AMBER15:AMBER14SB
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	572
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12676861.432118
FMO2-HF: Nuclear repulsion	12449374.852954
FMO2-HF: Total energy	-227486.579164
FMO2-MP2: Total energy	-228138.096123

3D Structure

Snapshot

Ligand structure

Ligand Interaction

trp6 interaction enegry (frag 6 : frag 1-4,8-20)

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.
38.43747	51.25546	10.38731	-9.2223	-13.9830	0.0792

Interactive mode: IFIE and PIEDA for fragment #1(A:151:ACE)

Summations of interaction energy for fragment #1(A:151:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
2.594	4.397	0.088	-0.751	-1.142	0

Interaction energy analysis for fragmet #1(A:151:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / 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].
3	A	153	TYR	0	0.056	0.040	3.393	0.283	1.411	0.012	-0.525	-0.615
4	A	154	CYS	0	0.006	-0.006	3.173	0.406	0.911	0.077	-0.169	-0.414
5	A	155	ALA	0	-0.004	-0.001	4.406	0.688	0.858	-0.001	-0.057	-0.113
6	A	156	ASP	-1	-0.862	-0.918	6.283	-0.317	-0.317	0.000	0.000	0.000
7	A	157	VAL	0	0.066	0.032	8.353	0.206	0.206	0.000	0.000	0.000
8	A	158	ALA	0	-0.033	-0.014	8.645	0.163	0.163	0.000	0.000	0.000
9	A	159	ALA	0	-0.031	-0.006	10.299	0.138	0.138	0.000	0.000	0.000
10	A	160	GLU	-1	-0.915	-0.974	12.164	-0.412	-0.412	0.000	0.000	0.000
11	A	161	GLU	-1	-0.876	-0.925	13.423	-0.179	-0.179	0.000	0.000	0.000
12	A	162	LEU	0	-0.024	-0.017	14.287	0.057	0.057	0.000	0.000	0.000
13	A	163	MET	0	-0.089	-0.018	16.773	0.043	0.043	0.000	0.000	0.000
14	A	164	ASN	0	-0.007	-0.024	17.145	0.042	0.042	0.000	0.000	0.000
15	A	165	ALA	0	0.017	0.017	19.442	0.029	0.029	0.000	0.000	0.000
16	A	166	LEU	0	-0.035	-0.026	21.291	0.020	0.020	0.000	0.000	0.000
17	A	167	VAL	0	0.014	-0.006	24.058	0.014	0.014	0.000	0.000	0.000
18	A	168	ASN	0	-0.066	-0.033	24.010	0.019	0.019	0.000	0.000	0.000
19	A	169	SER	0	-0.026	0.013	27.523	0.003	0.003	0.000	0.000	0.000
20	A	170	THR	0	-0.071	-0.043	28.018	0.004	0.004	0.000	0.000	0.000
21	A	171	LEU	0	0.005	0.014	28.393	-0.004	-0.004	0.000	0.000	0.000
22	A	172	LEU	0	0.056	0.016	22.534	-0.003	-0.003	0.000	0.000	0.000
23	A	173	GLU	-1	-0.808	-0.899	23.570	-0.132	-0.132	0.000	0.000	0.000
24	A	174	ALA	0	0.051	0.026	25.550	0.010	0.010	0.000	0.000	0.000
25	A	175	ARG	1	0.780	0.884	27.090	0.119	0.119	0.000	0.000	0.000
26	A	176	ALA	0	0.087	0.045	28.386	0.009	0.009	0.000	0.000	0.000
27	A	177	THR	0	0.016	-0.001	30.123	0.007	0.007	0.000	0.000	0.000
28	A	178	ASN	0	0.016	0.022	31.664	0.008	0.008	0.000	0.000	0.000
29	A	179	GLN	0	-0.025	-0.021	31.605	0.009	0.009	0.000	0.000	0.000
30	A	180	PHE	0	0.029	0.028	34.309	0.005	0.005	0.000	0.000	0.000
31	A	181	LEU	0	-0.032	-0.018	36.286	0.006	0.006	0.000	0.000	0.000
32	A	182	ALA	0	-0.062	-0.013	37.228	0.003	0.003	0.000	0.000	0.000
33	A	183	VAL	0	0.000	0.011	38.378	0.004	0.004	0.000	0.000	0.000
34	A	184	SER	0	-0.016	-0.012	40.029	0.004	0.004	0.000	0.000	0.000
35	A	185	LYS	1	0.881	0.954	42.437	0.051	0.051	0.000	0.000	0.000
36	A	186	GLY	0	0.044	0.001	44.535	0.001	0.001	0.000	0.000	0.000
37	A	187	ASN	0	-0.032	-0.008	47.434	0.003	0.003	0.000	0.000	0.000
38	A	188	CYS	0	-0.044	-0.010	50.431	-0.001	-0.001	0.000	0.000	0.000
39	A	189	SER	0	0.012	-0.016	53.271	0.001	0.001	0.000	0.000	0.000
40	A	190	GLY	0	0.034	0.016	56.311	0.001	0.001	0.000	0.000	0.000
41	A	191	PRO	0	-0.041	-0.018	56.158	-0.001	-0.001	0.000	0.000	0.000
42	A	192	THR	0	-0.008	-0.022	52.804	-0.001	-0.001	0.000	0.000	0.000
43	A	193	THR	0	-0.037	-0.034	52.896	0.001	0.001	0.000	0.000	0.000
44	A	194	ILE	0	0.006	0.007	47.530	-0.001	-0.001	0.000	0.000	0.000
45	A	195	ARG	1	0.911	0.962	46.925	0.046	0.046	0.000	0.000	0.000
46	A	196	GLY	0	0.059	0.014	44.879	-0.002	-0.002	0.000	0.000	0.000
47	A	197	GLN	0	-0.084	-0.057	41.289	0.003	0.003	0.000	0.000	0.000
48	A	198	PHE	0	0.041	0.002	42.468	-0.003	-0.003	0.000	0.000	0.000
49	A	199	SER	0	-0.006	0.002	38.469	0.001	0.001	0.000	0.000	0.000
50	A	200	ASN	0	0.069	0.029	38.428	0.001	0.001	0.000	0.000	0.000
51	A	201	MET	0	-0.012	0.013	36.313	-0.003	-0.003	0.000	0.000	0.000
52	A	202	SER	0	-0.037	-0.060	31.795	-0.006	-0.006	0.000	0.000	0.000
53	A	203	LEU	0	-0.014	-0.007	29.102	0.005	0.005	0.000	0.000	0.000
54	A	204	SER	0	-0.021	-0.019	27.585	-0.008	-0.008	0.000	0.000	0.000
55	A	205	LEU	0	0.004	-0.005	25.931	0.009	0.009	0.000	0.000	0.000
56	A	206	LEU	0	0.025	0.028	28.776	0.009	0.009	0.000	0.000	0.000
57	A	207	ASP	-1	-0.766	-0.886	30.769	-0.083	-0.083	0.000	0.000	0.000
58	A	208	LEU	0	-0.028	0.016	30.625	0.007	0.007	0.000	0.000	0.000
59	A	209	TYR	0	-0.033	-0.055	28.266	0.009	0.009	0.000	0.000	0.000
60	A	210	LEU	0	0.013	0.007	34.201	0.005	0.005	0.000	0.000	0.000
61	A	211	SER	0	-0.067	-0.047	36.210	0.005	0.005	0.000	0.000	0.000
62	A	212	ARG	1	0.861	0.928	35.440	0.063	0.063	0.000	0.000	0.000
63	A	213	GLY	0	0.015	0.023	38.359	0.003	0.003	0.000	0.000	0.000
64	A	214	TYR	0	-0.027	-0.007	34.991	0.001	0.001	0.000	0.000	0.000
65	A	215	ASN	0	0.003	-0.004	37.753	-0.003	-0.003	0.000	0.000	0.000
66	A	216	VAL	0	-0.017	-0.017	33.532	-0.003	-0.003	0.000	0.000	0.000
67	A	217	SER	0	-0.008	0.006	34.475	0.004	0.004	0.000	0.000	0.000
68	A	218	SER	0	0.041	0.027	32.111	-0.008	-0.008	0.000	0.000	0.000
69	A	219	ILE	0	-0.025	0.009	31.213	-0.007	-0.007	0.000	0.000	0.000
70	A	220	VAL	0	-0.026	0.004	28.835	0.000	0.000	0.000	0.000	0.000
71	A	221	THR	0	-0.011	-0.013	28.103	-0.010	-0.010	0.000	0.000	0.000
72	A	222	MET	0	-0.015	0.007	25.974	0.008	0.008	0.000	0.000	0.000
73	A	223	THR	0	0.060	0.030	26.822	-0.008	-0.008	0.000	0.000	0.000
74	A	224	SER	0	-0.070	-0.045	24.367	0.010	0.010	0.000	0.000	0.000
75	A	225	GLN	0	0.023	0.004	20.623	-0.027	-0.027	0.000	0.000	0.000
76	A	226	GLY	0	0.041	0.023	23.405	-0.010	-0.010	0.000	0.000	0.000
77	A	227	MET	0	-0.044	0.006	19.415	-0.007	-0.007	0.000	0.000	0.000
78	A	228	TYR	0	-0.029	-0.039	23.953	0.013	0.013	0.000	0.000	0.000
79	A	229	GLY	0	0.039	0.017	23.101	-0.020	-0.020	0.000	0.000	0.000
80	A	230	GLY	0	-0.006	-0.014	23.990	0.015	0.015	0.000	0.000	0.000
81	A	231	THR	0	-0.069	-0.032	24.450	-0.009	-0.009	0.000	0.000	0.000
82	A	232	TYR	0	-0.003	-0.019	26.644	0.009	0.009	0.000	0.000	0.000
83	A	233	LEU	0	-0.007	0.011	28.976	-0.004	-0.004	0.000	0.000	0.000
84	A	234	VAL	0	-0.003	-0.017	30.527	0.001	0.001	0.000	0.000	0.000
85	A	235	GLY	0	0.026	0.014	33.180	0.001	0.001	0.000	0.000	0.000
86	A	236	LYS	1	0.813	0.888	29.281	0.089	0.089	0.000	0.000	0.000
87	A	237	PRO	0	0.022	0.014	35.141	0.002	0.002	0.000	0.000	0.000
88	A	238	ASN	0	-0.026	-0.011	35.693	-0.003	-0.003	0.000	0.000	0.000
89	A	239	LEU	0	-0.015	-0.011	33.724	0.001	0.001	0.000	0.000	0.000
90	A	240	SER	0	0.061	0.021	36.890	0.000	0.000	0.000	0.000	0.000
91	A	241	SER	0	-0.010	0.008	34.608	0.001	0.001	0.000	0.000	0.000
92	A	242	LYS	1	0.927	0.963	30.417	0.057	0.057	0.000	0.000	0.000
93	A	243	GLY	0	0.097	0.045	36.172	0.000	0.000	0.000	0.000	0.000
94	A	244	SER	0	-0.046	-0.031	35.554	-0.001	-0.001	0.000	0.000	0.000
95	A	245	GLU	-1	-0.958	-0.986	37.595	-0.031	-0.031	0.000	0.000	0.000
96	A	246	LEU	0	0.015	0.015	40.226	0.001	0.001	0.000	0.000	0.000
97	A	247	SER	0	-0.071	-0.028	39.207	0.001	0.001	0.000	0.000	0.000
98	A	248	GLN	0	0.027	0.018	41.049	0.001	0.001	0.000	0.000	0.000
99	A	249	LEU	0	-0.020	-0.021	37.716	-0.002	-0.002	0.000	0.000	0.000
100	A	250	SER	0	-0.009	0.009	32.902	0.000	0.000	0.000	0.000	0.000
101	A	251	MET	0	0.041	0.024	33.803	-0.002	-0.002	0.000	0.000	0.000
102	A	252	HIS	0	-0.040	-0.023	27.795	-0.003	-0.003	0.000	0.000	0.000
103	A	253	ARG	1	0.868	0.925	25.839	0.096	0.096	0.000	0.000	0.000
104	A	254	VAL	0	-0.012	-0.006	25.060	-0.006	-0.006	0.000	0.000	0.000
105	A	255	PHE	0	-0.008	-0.011	21.162	0.003	0.003	0.000	0.000	0.000
106	A	256	GLU	-1	-0.713	-0.823	21.929	-0.154	-0.154	0.000	0.000	0.000
107	A	257	VAL	0	-0.008	-0.002	17.790	0.004	0.004	0.000	0.000	0.000
108	A	258	GLY	0	0.053	0.021	21.202	-0.006	-0.006	0.000	0.000	0.000
109	A	259	VAL	0	-0.004	-0.002	21.413	0.001	0.001	0.000	0.000	0.000
110	A	260	ILE	0	-0.028	-0.004	23.983	0.013	0.013	0.000	0.000	0.000
111	A	261	ARG	1	0.901	0.947	24.158	0.141	0.141	0.000	0.000	0.000
112	A	262	ASN	0	0.058	0.015	28.923	0.008	0.008	0.000	0.000	0.000
113	A	263	PRO	0	-0.017	-0.016	31.491	0.000	0.000	0.000	0.000	0.000
114	A	264	GLY	0	0.030	0.026	33.260	0.004	0.004	0.000	0.000	0.000
115	A	265	LEU	0	-0.016	-0.012	35.728	0.004	0.004	0.000	0.000	0.000
116	A	266	GLY	0	0.001	0.011	38.377	0.003	0.003	0.000	0.000	0.000
117	A	267	ALA	0	-0.024	-0.022	37.396	0.003	0.003	0.000	0.000	0.000
118	A	268	PRO	0	-0.053	0.004	32.609	-0.003	-0.003	0.000	0.000	0.000
119	A	269	VAL	0	-0.012	-0.005	30.814	0.004	0.004	0.000	0.000	0.000
120	A	270	PHE	0	-0.009	-0.002	28.430	-0.008	-0.008	0.000	0.000	0.000
121	A	271	HIS	0	0.037	0.015	23.897	0.014	0.014	0.000	0.000	0.000
122	A	272	MET	0	0.018	0.029	22.803	-0.014	-0.014	0.000	0.000	0.000
123	A	273	THR	0	-0.055	-0.048	19.320	0.013	0.013	0.000	0.000	0.000
124	A	274	ASN	0	-0.069	-0.064	15.008	0.006	0.006	0.000	0.000	0.000
125	A	275	TYR	0	0.027	0.010	18.912	0.016	0.016	0.000	0.000	0.000
126	A	276	PHE	0	-0.027	-0.017	14.522	-0.008	-0.008	0.000	0.000	0.000
127	A	277	GLU	-1	-0.797	-0.860	20.775	-0.097	-0.097	0.000	0.000	0.000
128	A	278	GLN	0	-0.008	-0.011	21.911	-0.001	-0.001	0.000	0.000	0.000
129	A	279	PRO	0	-0.003	0.005	25.874	-0.001	-0.001	0.000	0.000	0.000
130	A	280	VAL	0	0.003	0.013	28.017	-0.005	-0.005	0.000	0.000	0.000
131	A	281	SER	0	-0.034	-0.014	28.012	0.005	0.005	0.000	0.000	0.000
132	A	282	ASN	0	-0.010	-0.036	29.913	0.006	0.006	0.000	0.000	0.000
133	A	283	ASP	-1	-0.823	-0.883	33.214	-0.051	-0.051	0.000	0.000	0.000
134	A	284	PHE	0	0.016	-0.009	34.122	-0.005	-0.005	0.000	0.000	0.000
135	A	285	SER	0	-0.026	-0.024	30.067	-0.007	-0.007	0.000	0.000	0.000
136	A	286	ASN	0	-0.019	-0.003	31.943	-0.004	-0.004	0.000	0.000	0.000
137	A	287	CYS	0	-0.050	-0.032	23.434	0.000	0.000	0.000	0.000	0.000
138	A	288	MET	0	-0.036	0.000	25.352	0.006	0.006	0.000	0.000	0.000
139	A	289	VAL	0	0.010	0.004	23.714	-0.012	-0.012	0.000	0.000	0.000
140	A	290	ALA	0	-0.003	0.006	21.486	0.013	0.013	0.000	0.000	0.000
141	A	291	LEU	0	0.020	0.010	20.898	-0.019	-0.019	0.000	0.000	0.000
142	A	292	GLY	0	-0.021	-0.017	20.089	0.025	0.025	0.000	0.000	0.000
143	A	293	GLU	-1	-0.847	-0.938	15.223	-0.310	-0.310	0.000	0.000	0.000
144	A	294	LEU	0	0.046	0.020	15.588	-0.047	-0.047	0.000	0.000	0.000
145	A	295	LYS	1	0.826	0.915	12.178	0.484	0.484	0.000	0.000	0.000
146	A	296	PHE	0	0.062	0.012	16.214	0.053	0.053	0.000	0.000	0.000
147	A	297	ALA	0	-0.018	-0.006	16.725	-0.040	-0.040	0.000	0.000	0.000
148	A	298	ALA	0	-0.009	-0.002	18.788	0.024	0.024	0.000	0.000	0.000
149	A	299	LEU	0	-0.020	-0.011	20.866	-0.008	-0.008	0.000	0.000	0.000
150	A	301	HIS	0	-0.015	-0.029	26.270	0.000	0.000	0.000	0.000	0.000
151	A	302	ARG	1	0.869	0.928	29.091	0.043	0.043	0.000	0.000	0.000
152	A	303	GLU	-1	-0.848	-0.906	32.129	-0.037	-0.037	0.000	0.000	0.000
153	A	304	ASP	-1	-0.820	-0.889	33.801	-0.053	-0.053	0.000	0.000	0.000
154	A	305	SER	0	-0.044	-0.048	36.139	0.000	0.000	0.000	0.000	0.000
155	A	306	ILE	0	-0.048	-0.010	31.068	0.001	0.001	0.000	0.000	0.000
156	A	307	THR	0	0.015	0.004	34.438	0.001	0.001	0.000	0.000	0.000
157	A	308	ILE	0	-0.025	-0.002	32.530	-0.001	-0.001	0.000	0.000	0.000
158	A	309	PRO	0	-0.047	-0.022	32.966	0.003	0.003	0.000	0.000	0.000
159	A	310	TYR	0	0.034	0.019	35.453	-0.001	-0.001	0.000	0.000	0.000
160	A	311	GLN	0	0.026	0.000	36.291	0.002	0.002	0.000	0.000	0.000
161	A	312	GLY	0	0.007	0.006	33.000	-0.002	-0.002	0.000	0.000	0.000
162	A	313	SER	0	-0.042	-0.004	33.907	0.003	0.003	0.000	0.000	0.000
163	A	314	GLY	0	0.035	0.015	34.152	-0.003	-0.003	0.000	0.000	0.000
164	A	315	LYS	1	0.953	0.977	31.149	0.025	0.025	0.000	0.000	0.000
165	A	316	GLY	0	0.070	0.012	27.693	-0.001	-0.001	0.000	0.000	0.000
166	A	317	VAL	0	-0.032	-0.027	28.127	-0.004	-0.004	0.000	0.000	0.000
167	A	318	SER	0	-0.013	0.014	24.892	-0.002	-0.002	0.000	0.000	0.000
168	A	319	PHE	0	0.054	0.043	24.301	0.001	0.001	0.000	0.000	0.000
169	A	320	GLN	0	-0.020	-0.011	20.734	0.012	0.012	0.000	0.000	0.000
170	A	321	LEU	0	-0.004	0.001	17.396	-0.002	-0.002	0.000	0.000	0.000
171	A	322	VAL	0	-0.024	-0.024	17.280	-0.004	-0.004	0.000	0.000	0.000
172	A	323	LYS	1	0.874	0.951	9.320	0.830	0.830	0.000	0.000	0.000
173	A	324	LEU	0	-0.029	-0.001	14.370	-0.027	-0.027	0.000	0.000	0.000
174	A	325	GLY	0	0.058	0.021	12.640	0.003	0.003	0.000	0.000	0.000
175	A	326	VAL	0	0.027	0.009	13.490	0.053	0.053	0.000	0.000	0.000
176	A	327	TRP	0	0.030	0.029	15.017	0.065	0.065	0.000	0.000	0.000
177	A	328	LYS	1	0.851	0.940	13.409	0.247	0.247	0.000	0.000	0.000
178	A	329	SER	0	0.033	0.018	9.371	0.024	0.024	0.000	0.000	0.000
179	A	330	PRO	0	-0.014	-0.026	5.971	0.009	0.009	0.000	0.000	0.000
180	A	331	THR	0	0.018	0.007	6.915	-0.058	-0.058	0.000	0.000	0.000
181	A	332	ASP	-1	-0.785	-0.879	7.915	-0.357	-0.357	0.000	0.000	0.000
182	A	333	MET	0	-0.045	-0.016	10.465	0.010	0.010	0.000	0.000	0.000
183	A	334	ARG	1	0.940	0.970	12.886	0.159	0.159	0.000	0.000	0.000
184	A	335	SER	0	-0.022	-0.002	16.142	0.021	0.021	0.000	0.000	0.000
185	A	336	TRP	0	0.027	0.024	18.119	0.000	0.000	0.000	0.000	0.000
186	A	337	VAL	0	-0.009	-0.006	18.654	0.007	0.007	0.000	0.000	0.000
187	A	338	PRO	0	0.022	0.021	21.755	-0.001	-0.001	0.000	0.000	0.000
188	A	339	LEU	0	-0.008	-0.002	23.826	-0.008	-0.008	0.000	0.000	0.000
189	A	340	SER	0	-0.024	-0.016	25.266	0.009	0.009	0.000	0.000	0.000
190	A	341	THR	0	-0.011	-0.020	26.998	-0.002	-0.002	0.000	0.000	0.000
191	A	342	ASP	-1	-0.945	-0.969	28.215	-0.019	-0.019	0.000	0.000	0.000
192	A	343	ASP	-1	-0.789	-0.869	30.227	-0.033	-0.033	0.000	0.000	0.000
193	A	344	PRO	0	-0.009	-0.003	32.564	-0.002	-0.002	0.000	0.000	0.000
194	A	345	VAL	0	-0.005	0.003	35.331	0.001	0.001	0.000	0.000	0.000
195	A	346	ILE	0	-0.013	-0.005	33.065	0.000	0.000	0.000	0.000	0.000
196	A	347	ASP	-1	-0.827	-0.890	37.172	-0.023	-0.023	0.000	0.000	0.000
197	A	348	ARG	1	0.895	0.920	37.031	0.029	0.029	0.000	0.000	0.000
198	A	349	LEU	0	-0.008	0.001	31.283	-0.001	-0.001	0.000	0.000	0.000
199	A	350	TYR	0	0.000	0.001	35.749	0.003	0.003	0.000	0.000	0.000
200	A	351	LEU	0	-0.050	-0.012	30.630	-0.003	-0.003	0.000	0.000	0.000
201	A	352	SER	0	0.043	0.011	33.502	0.001	0.001	0.000	0.000	0.000
202	A	353	SER	0	0.039	0.019	32.087	-0.006	-0.006	0.000	0.000	0.000
203	A	354	HIS	0	-0.020	-0.003	29.334	0.005	0.005	0.000	0.000	0.000
204	A	355	ARG	1	0.807	0.885	27.826	0.082	0.082	0.000	0.000	0.000
205	A	356	GLY	0	0.051	0.009	25.858	0.009	0.009	0.000	0.000	0.000
206	A	357	VAL	0	-0.032	-0.011	23.109	-0.008	-0.008	0.000	0.000	0.000
207	A	358	ILE	0	-0.031	-0.004	17.054	0.003	0.003	0.000	0.000	0.000
208	A	359	ALA	0	-0.046	-0.036	19.511	0.004	0.004	0.000	0.000	0.000
209	A	360	ASP	-1	-0.829	-0.900	18.079	-0.109	-0.109	0.000	0.000	0.000
210	A	361	ASN	0	-0.034	-0.011	12.321	-0.048	-0.048	0.000	0.000	0.000
211	A	362	GLN	0	-0.014	-0.011	15.054	0.001	0.001	0.000	0.000	0.000
212	A	363	ALA	0	0.031	0.029	17.778	0.003	0.003	0.000	0.000	0.000
213	A	364	LYS	1	0.784	0.887	20.122	0.130	0.130	0.000	0.000	0.000
214	A	365	TRP	0	0.004	-0.024	21.412	-0.003	-0.003	0.000	0.000	0.000
215	A	366	ALA	0	0.021	0.001	27.150	0.006	0.006	0.000	0.000	0.000
216	A	367	VAL	0	0.014	0.004	30.487	-0.003	-0.003	0.000	0.000	0.000
217	A	368	PRO	0	0.020	0.011	33.231	0.003	0.003	0.000	0.000	0.000
218	A	369	THR	0	-0.051	-0.027	34.985	0.000	0.000	0.000	0.000	0.000
219	A	370	THR	0	0.068	0.038	37.971	0.001	0.001	0.000	0.000	0.000
220	A	371	ARG	1	0.815	0.887	36.915	0.028	0.028	0.000	0.000	0.000
221	A	372	THR	0	0.005	-0.018	40.724	0.001	0.001	0.000	0.000	0.000
222	A	373	ASP	-1	-0.736	-0.844	41.833	-0.023	-0.023	0.000	0.000	0.000
223	A	374	ASP	-1	-0.786	-0.889	44.125	-0.023	-0.023	0.000	0.000	0.000
224	A	375	LYS	1	0.879	0.927	45.435	0.021	0.021	0.000	0.000	0.000
225	A	376	LEU	0	-0.039	-0.005	46.184	0.001	0.001	0.000	0.000	0.000
226	A	377	ARG	1	0.827	0.914	42.680	0.023	0.023	0.000	0.000	0.000
227	A	378	MET	0	0.042	0.019	45.857	0.000	0.000	0.000	0.000	0.000
228	A	379	GLU	-1	-0.781	-0.891	48.330	-0.020	-0.020	0.000	0.000	0.000
229	A	380	THR	0	-0.036	-0.020	51.627	0.000	0.000	0.000	0.000	0.000
230	A	381	CYS	0	-0.034	-0.002	49.390	0.000	0.000	0.000	0.000	0.000
231	A	382	PHE	0	0.035	0.009	48.816	-0.001	-0.001	0.000	0.000	0.000
232	A	383	GLN	0	0.007	-0.022	51.444	-0.001	-0.001	0.000	0.000	0.000
233	A	384	GLN	0	0.022	0.023	54.580	0.000	0.000	0.000	0.000	0.000
234	A	385	ALA	0	0.006	-0.002	51.547	0.000	0.000	0.000	0.000	0.000
235	A	386	CYS	0	-0.052	-0.012	50.723	-0.001	-0.001	0.000	0.000	0.000
236	A	387	LYS	1	0.803	0.902	54.528	0.020	0.020	0.000	0.000	0.000
237	A	388	GLY	0	0.053	0.016	56.357	0.001	0.001	0.000	0.000	0.000
238	A	389	LYS	1	0.901	0.958	52.695	0.024	0.024	0.000	0.000	0.000
239	A	390	ASN	0	0.050	0.016	48.868	0.000	0.000	0.000	0.000	0.000
240	A	391	GLN	0	0.005	0.003	52.428	-0.001	-0.001	0.000	0.000	0.000
241	A	392	ALA	0	-0.002	0.000	55.092	0.000	0.000	0.000	0.000	0.000
242	A	393	LEU	0	-0.017	-0.002	47.958	-0.001	-0.001	0.000	0.000	0.000
243	A	395	GLU	-1	-0.798	-0.887	52.251	-0.019	-0.019	0.000	0.000	0.000
244	A	396	ASN	0	-0.056	-0.041	55.471	0.000	0.000	0.000	0.000	0.000
245	A	397	PRO	0	0.001	0.030	50.265	-0.001	-0.001	0.000	0.000	0.000
246	A	398	GLU	-1	-0.829	-0.937	48.718	-0.033	-0.033	0.000	0.000	0.000
247	A	399	TRP	0	-0.002	-0.006	40.341	-0.001	-0.001	0.000	0.000	0.000
248	A	400	ALA	0	0.023	0.016	42.919	0.001	0.001	0.000	0.000	0.000
249	A	401	PRO	0	0.028	0.030	42.616	0.002	0.002	0.000	0.000	0.000
250	A	402	LEU	0	-0.001	-0.010	45.179	0.002	0.002	0.000	0.000	0.000
251	A	403	LYS	1	0.840	0.922	47.851	0.033	0.033	0.000	0.000	0.000
252	A	404	ASP	-1	-0.903	-0.945	45.233	-0.027	-0.027	0.000	0.000	0.000
253	A	405	ASN	0	-0.075	-0.030	48.813	0.001	0.001	0.000	0.000	0.000
254	A	406	ARG	1	0.742	0.852	44.327	0.025	0.025	0.000	0.000	0.000
255	A	407	ILE	0	-0.025	-0.006	45.893	-0.001	-0.001	0.000	0.000	0.000
256	A	408	PRO	0	-0.043	-0.025	42.615	-0.001	-0.001	0.000	0.000	0.000
257	A	409	SER	0	-0.018	-0.009	38.930	0.002	0.002	0.000	0.000	0.000
258	A	410	TYR	0	-0.067	-0.059	35.598	-0.004	-0.004	0.000	0.000	0.000
259	A	411	GLY	0	0.055	0.025	33.284	0.003	0.003	0.000	0.000	0.000
260	A	412	VAL	0	-0.052	-0.028	27.335	-0.004	-0.004	0.000	0.000	0.000
261	A	413	LEU	0	0.050	0.029	26.101	0.004	0.004	0.000	0.000	0.000
262	A	414	SER	0	-0.055	-0.040	21.968	-0.008	-0.008	0.000	0.000	0.000
263	A	415	VAL	0	0.013	0.023	18.649	0.011	0.011	0.000	0.000	0.000
264	A	416	ASN	0	-0.012	-0.018	13.547	-0.031	-0.031	0.000	0.000	0.000
265	A	417	LEU	0	0.031	0.007	13.420	-0.008	-0.008	0.000	0.000	0.000
266	A	418	SER	0	0.020	0.009	9.320	-0.124	-0.124	0.000	0.000	0.000
267	A	419	LEU	0	-0.056	-0.009	8.484	0.003	0.003	0.000	0.000	0.000
268	A	420	THR	0	-0.037	-0.029	9.830	0.078	0.078	0.000	0.000	0.000
269	A	421	VAL	0	0.034	0.012	11.127	0.016	0.016	0.000	0.000	0.000
270	A	422	GLU	-1	-0.875	-0.915	13.325	-0.031	-0.031	0.000	0.000	0.000
271	A	423	LEU	0	-0.001	0.011	13.997	-0.028	-0.028	0.000	0.000	0.000
272	A	424	LYS	1	0.863	0.902	17.176	0.046	0.046	0.000	0.000	0.000
273	A	425	ILE	0	-0.028	-0.007	20.493	-0.016	-0.016	0.000	0.000	0.000
274	A	426	LYS	1	0.892	0.933	18.695	0.097	0.097	0.000	0.000	0.000
275	A	427	ILE	0	-0.004	-0.013	24.217	-0.008	-0.008	0.000	0.000	0.000
276	A	428	ALA	0	0.040	0.035	27.908	0.004	0.004	0.000	0.000	0.000
277	A	429	SER	0	-0.012	-0.037	30.669	-0.003	-0.003	0.000	0.000	0.000
278	A	430	GLY	0	-0.010	-0.004	34.230	0.003	0.003	0.000	0.000	0.000
279	A	431	PHE	0	0.005	-0.009	37.443	-0.001	-0.001	0.000	0.000	0.000
280	A	432	GLY	0	0.031	0.018	40.217	-0.001	-0.001	0.000	0.000	0.000
281	A	433	PRO	0	0.005	0.017	41.546	0.001	0.001	0.000	0.000	0.000
282	A	434	LEU	0	0.013	0.024	42.948	-0.002	-0.002	0.000	0.000	0.000
283	A	435	ILE	0	-0.030	-0.012	39.386	-0.001	-0.001	0.000	0.000	0.000
284	A	436	THR	0	-0.032	-0.012	43.357	0.002	0.002	0.000	0.000	0.000
285	A	437	HIS	0	0.035	0.009	42.813	0.001	0.001	0.000	0.000	0.000
286	A	438	GLY	0	0.026	0.016	39.653	0.000	0.000	0.000	0.000	0.000
287	A	439	SER	0	-0.028	-0.025	38.673	-0.003	-0.003	0.000	0.000	0.000
288	A	440	GLY	0	0.059	0.023	35.522	-0.003	-0.003	0.000	0.000	0.000
289	A	441	MET	0	-0.098	-0.036	33.819	0.004	0.004	0.000	0.000	0.000
290	A	442	ASP	-1	-0.760	-0.852	31.430	-0.089	-0.089	0.000	0.000	0.000
291	A	443	LEU	0	-0.039	-0.019	27.841	0.006	0.006	0.000	0.000	0.000
292	A	444	TYR	0	0.003	-0.008	29.159	-0.009	-0.009	0.000	0.000	0.000
293	A	445	LYS	1	0.905	0.948	23.618	0.127	0.127	0.000	0.000	0.000
294	A	446	THR	0	0.010	0.017	29.200	0.003	0.003	0.000	0.000	0.000
295	A	447	ASN	0	-0.035	-0.041	30.405	-0.007	-0.007	0.000	0.000	0.000
296	A	448	HIS	0	0.031	0.032	31.061	-0.001	-0.001	0.000	0.000	0.000
297	A	449	ASN	0	0.085	0.023	24.467	-0.009	-0.009	0.000	0.000	0.000
298	A	450	ASN	0	-0.019	-0.018	27.963	-0.007	-0.007	0.000	0.000	0.000
299	A	451	VAL	0	-0.025	-0.004	29.676	0.004	0.004	0.000	0.000	0.000
300	A	452	TYR	0	0.017	0.013	24.882	-0.009	-0.009	0.000	0.000	0.000
301	A	453	TRP	0	0.022	0.009	31.310	0.008	0.008	0.000	0.000	0.000
302	A	454	LEU	0	0.013	-0.003	32.519	-0.005	-0.005	0.000	0.000	0.000
303	A	455	THR	0	-0.058	-0.025	34.786	0.004	0.004	0.000	0.000	0.000
304	A	456	ILE	0	0.045	0.013	36.274	-0.003	-0.003	0.000	0.000	0.000
305	A	457	PRO	0	0.045	0.036	38.003	0.002	0.002	0.000	0.000	0.000
306	A	458	PRO	0	-0.004	-0.018	40.774	0.003	0.003	0.000	0.000	0.000
307	A	459	MET	0	-0.023	0.024	44.523	-0.002	-0.002	0.000	0.000	0.000
308	A	460	LYS	1	0.901	0.917	46.003	0.041	0.041	0.000	0.000	0.000
309	A	461	ASN	0	-0.034	-0.018	47.761	0.000	0.000	0.000	0.000	0.000
310	A	462	LEU	0	0.018	0.020	50.693	0.001	0.001	0.000	0.000	0.000
311	A	463	ALA	0	0.012	0.008	49.008	0.001	0.001	0.000	0.000	0.000
312	A	464	LEU	0	-0.022	-0.002	46.901	-0.002	-0.002	0.000	0.000	0.000
313	A	465	GLY	0	0.023	0.013	43.439	0.000	0.000	0.000	0.000	0.000
314	A	466	VAL	0	-0.041	-0.032	41.265	0.003	0.003	0.000	0.000	0.000
315	A	467	ILE	0	-0.022	-0.004	38.423	-0.004	-0.004	0.000	0.000	0.000
316	A	468	ASN	0	0.056	0.018	38.324	0.005	0.005	0.000	0.000	0.000
317	A	469	THR	0	-0.022	-0.016	35.826	-0.003	-0.003	0.000	0.000	0.000
318	A	470	LEU	0	-0.001	0.004	30.063	0.003	0.003	0.000	0.000	0.000
319	A	471	GLU	-1	-0.890	-0.939	32.489	-0.043	-0.043	0.000	0.000	0.000
320	A	472	TRP	0	0.004	-0.017	24.289	-0.001	-0.001	0.000	0.000	0.000
321	A	473	ILE	0	-0.008	0.018	26.142	0.002	0.002	0.000	0.000	0.000
322	A	474	PRO	0	-0.010	0.001	29.873	0.004	0.004	0.000	0.000	0.000
323	A	475	ARG	1	0.960	0.961	33.290	0.029	0.029	0.000	0.000	0.000
324	A	476	PHE	0	0.020	0.041	31.680	-0.003	-0.003	0.000	0.000	0.000
325	A	477	LYS	1	0.769	0.859	33.931	0.036	0.036	0.000	0.000	0.000
326	A	478	VAL	0	-0.023	0.004	35.529	-0.004	-0.004	0.000	0.000	0.000
327	A	479	SER	0	0.027	-0.007	37.794	0.004	0.004	0.000	0.000	0.000
328	A	480	PRO	0	-0.001	0.002	40.199	-0.003	-0.003	0.000	0.000	0.000
329	A	481	ASN	0	-0.073	-0.036	40.763	-0.001	-0.001	0.000	0.000	0.000
330	A	482	LEU	0	0.013	0.003	42.771	0.002	0.002	0.000	0.000	0.000
331	A	483	PHE	0	0.018	0.015	43.655	-0.001	-0.001	0.000	0.000	0.000
332	A	484	THR	0	0.010	0.021	44.124	0.002	0.002	0.000	0.000	0.000
333	A	485	VAL	0	-0.038	-0.032	46.839	0.000	0.000	0.000	0.000	0.000
334	A	486	PRO	0	0.019	-0.002	50.064	0.000	0.000	0.000	0.000	0.000
335	A	487	ILE	0	-0.047	-0.027	51.488	0.001	0.001	0.000	0.000	0.000
336	A	488	LYS	1	0.878	0.951	53.789	0.019	0.019	0.000	0.000	0.000
337	A	489	GLU	-1	-0.867	-0.969	55.719	-0.018	-0.018	0.000	0.000	0.000
338	A	490	ALA	0	-0.012	0.001	51.537	-0.001	-0.001	0.000	0.000	0.000
339	A	491	GLY	0	-0.010	0.007	50.055	-0.001	-0.001	0.000	0.000	0.000
340	A	492	GLU	-1	-0.938	-0.965	47.901	-0.022	-0.022	0.000	0.000	0.000
341	A	493	ASP	-1	-0.897	-0.936	44.003	-0.031	-0.031	0.000	0.000	0.000
342	A	494	CYS	0	0.011	0.027	46.922	0.000	0.000	0.000	0.000	0.000
343	A	495	HIS	0	0.002	-0.013	46.505	0.001	0.001	0.000	0.000	0.000
344	A	496	ALA	0	0.023	0.013	47.258	-0.001	-0.001	0.000	0.000	0.000
345	A	497	PRO	0	-0.003	-0.003	45.741	0.000	0.000	0.000	0.000	0.000
346	A	498	THR	0	-0.031	-0.016	48.244	0.003	0.003	0.000	0.000	0.000
347	A	499	TYR	0	0.052	-0.001	50.725	-0.001	-0.001	0.000	0.000	0.000
348	A	500	LEU	0	-0.015	0.003	51.085	0.000	0.000	0.000	0.000	0.000
349	A	501	PRO	0	0.007	0.008	54.968	0.000	0.000	0.000	0.000	0.000
350	A	502	ALA	0	0.001	0.001	57.900	0.001	0.001	0.000	0.000	0.000
351	A	503	GLU	-1	-0.955	-0.992	57.065	-0.027	-0.027	0.000	0.000	0.000
352	A	504	VAL	0	0.015	0.026	54.856	-0.001	-0.001	0.000	0.000	0.000
353	A	505	ASP	-1	-0.766	-0.909	52.678	-0.033	-0.033	0.000	0.000	0.000
354	A	506	GLY	0	0.023	0.007	53.551	-0.001	-0.001	0.000	0.000	0.000
355	A	507	ASP	-1	-0.844	-0.909	54.853	-0.029	-0.029	0.000	0.000	0.000
356	A	508	VAL	0	0.002	0.016	48.411	-0.001	-0.001	0.000	0.000	0.000
357	A	509	LYS	1	0.847	0.923	49.518	0.033	0.033	0.000	0.000	0.000
358	A	510	LEU	0	0.002	-0.011	42.850	0.001	0.001	0.000	0.000	0.000
359	A	511	SER	0	-0.003	0.008	44.274	-0.001	-0.001	0.000	0.000	0.000
360	A	512	SER	0	0.014	0.003	38.817	-0.001	-0.001	0.000	0.000	0.000
361	A	513	ASN	0	0.009	-0.008	34.871	0.003	0.003	0.000	0.000	0.000
362	A	514	LEU	0	0.010	0.008	37.383	0.001	0.001	0.000	0.000	0.000
363	A	515	VAL	0	0.001	0.002	32.808	-0.004	-0.004	0.000	0.000	0.000
364	A	516	ILE	0	0.002	-0.002	33.447	0.004	0.004	0.000	0.000	0.000
365	A	517	LEU	0	-0.035	-0.016	33.432	-0.006	-0.006	0.000	0.000	0.000
366	A	518	PRO	0	-0.049	-0.027	29.984	0.004	0.004	0.000	0.000	0.000
367	A	519	GLY	0	0.059	0.011	32.730	-0.003	-0.003	0.000	0.000	0.000
368	A	520	GLN	0	-0.037	-0.002	33.999	0.001	0.001	0.000	0.000	0.000
369	A	521	ASP	-1	-0.801	-0.879	36.575	-0.046	-0.046	0.000	0.000	0.000
370	A	522	LEU	0	0.018	0.008	37.546	-0.003	-0.003	0.000	0.000	0.000
371	A	523	GLN	0	0.005	-0.006	38.016	0.006	0.006	0.000	0.000	0.000
372	A	524	TYR	0	-0.006	-0.018	37.839	-0.004	-0.004	0.000	0.000	0.000
373	A	525	VAL	0	-0.011	-0.009	38.386	0.003	0.003	0.000	0.000	0.000
374	A	526	LEU	0	0.043	0.030	39.196	-0.002	-0.002	0.000	0.000	0.000
375	A	527	ALA	0	0.008	0.007	40.669	0.001	0.001	0.000	0.000	0.000
376	A	528	THR	0	-0.002	0.014	42.357	0.001	0.001	0.000	0.000	0.000
377	A	529	TYR	0	0.033	0.011	45.166	-0.001	-0.001	0.000	0.000	0.000
378	A	530	ASP	-1	-0.774	-0.875	46.734	-0.034	-0.034	0.000	0.000	0.000
379	A	531	THR	0	-0.058	-0.043	50.382	0.000	0.000	0.000	0.000	0.000
380	A	532	SER	0	-0.057	-0.055	53.568	0.001	0.001	0.000	0.000	0.000
381	A	533	ARG	1	0.759	0.876	51.764	0.038	0.038	0.000	0.000	0.000
382	A	534	VAL	0	0.045	0.031	55.516	-0.001	-0.001	0.000	0.000	0.000
383	A	535	GLU	-1	-0.871	-0.900	51.454	-0.038	-0.038	0.000	0.000	0.000
384	A	536	HIS	0	0.037	0.015	50.019	-0.001	-0.001	0.000	0.000	0.000
385	A	537	ALA	0	0.016	0.002	47.929	-0.001	-0.001	0.000	0.000	0.000
386	A	538	VAL	0	0.018	0.017	41.782	0.000	0.000	0.000	0.000	0.000
387	A	539	VAL	0	-0.029	-0.014	45.194	-0.001	-0.001	0.000	0.000	0.000
388	A	540	TYR	0	0.023	0.002	39.929	-0.001	-0.001	0.000	0.000	0.000
389	A	541	TYR	0	0.031	0.002	43.747	0.003	0.003	0.000	0.000	0.000
390	A	542	VAL	0	-0.015	0.000	41.911	-0.003	-0.003	0.000	0.000	0.000
391	A	543	TYR	0	0.030	0.012	42.775	0.003	0.003	0.000	0.000	0.000
392	A	544	SER	0	-0.015	-0.013	42.487	-0.003	-0.003	0.000	0.000	0.000
393	A	545	PRO	0	0.004	-0.005	42.849	0.003	0.003	0.000	0.000	0.000
394	A	546	SER	0	-0.008	0.001	42.117	0.003	0.003	0.000	0.000	0.000
395	A	547	ARG	1	0.751	0.843	43.023	0.046	0.046	0.000	0.000	0.000
396	A	548	SER	0	-0.036	-0.038	47.336	0.001	0.001	0.000	0.000	0.000
397	A	549	PHE	0	-0.021	-0.020	47.698	0.001	0.001	0.000	0.000	0.000
398	A	550	SER	0	0.000	-0.001	47.082	-0.003	-0.003	0.000	0.000	0.000
399	A	551	TYR	0	-0.035	-0.039	43.810	0.002	0.002	0.000	0.000	0.000
400	A	552	PHE	0	0.044	0.036	47.010	-0.002	-0.002	0.000	0.000	0.000
401	A	553	TYR	0	-0.011	-0.022	45.858	0.002	0.002	0.000	0.000	0.000
402	A	554	PRO	0	-0.005	0.010	46.540	-0.002	-0.002	0.000	0.000	0.000
403	A	555	PHE	0	-0.014	-0.003	43.188	-0.001	-0.001	0.000	0.000	0.000
404	A	556	ARG	1	0.823	0.888	46.372	0.040	0.040	0.000	0.000	0.000
405	A	557	LEU	0	-0.008	0.000	43.934	-0.003	-0.003	0.000	0.000	0.000
406	A	558	PRO	0	-0.012	0.000	45.059	0.002	0.002	0.000	0.000	0.000
407	A	559	ILE	0	0.025	0.012	45.072	0.001	0.001	0.000	0.000	0.000
408	A	560	LYS	1	0.878	0.932	49.216	0.033	0.033	0.000	0.000	0.000
409	A	561	GLY	0	0.078	0.041	49.880	0.000	0.000	0.000	0.000	0.000
410	A	562	VAL	0	-0.044	-0.016	49.611	0.001	0.001	0.000	0.000	0.000
411	A	563	PRO	0	-0.050	-0.013	44.988	-0.001	-0.001	0.000	0.000	0.000
412	A	564	ILE	0	-0.020	-0.010	41.541	0.001	0.001	0.000	0.000	0.000
413	A	565	GLU	-1	-0.765	-0.891	35.546	-0.072	-0.072	0.000	0.000	0.000
414	A	566	LEU	0	-0.060	-0.030	39.717	0.001	0.001	0.000	0.000	0.000
415	A	567	GLN	0	0.016	0.012	34.116	-0.003	-0.003	0.000	0.000	0.000
416	A	568	VAL	0	-0.027	-0.023	35.821	0.001	0.001	0.000	0.000	0.000
417	A	569	GLU	-1	-0.811	-0.905	29.950	-0.115	-0.115	0.000	0.000	0.000
418	A	570	CYS	0	-0.039	-0.033	33.327	0.004	0.004	0.000	0.000	0.000
419	A	571	PHE	0	0.015	-0.002	31.522	-0.006	-0.006	0.000	0.000	0.000
420	A	572	THR	0	-0.022	-0.014	33.501	0.006	0.006	0.000	0.000	0.000
421	A	573	TRP	0	0.008	-0.016	31.783	-0.003	-0.003	0.000	0.000	0.000
422	A	574	ASP	-1	-0.893	-0.947	35.444	-0.061	-0.061	0.000	0.000	0.000
423	A	575	LYS	1	0.933	0.953	37.823	0.055	0.055	0.000	0.000	0.000
424	A	576	LYS	1	0.875	0.950	39.443	0.059	0.059	0.000	0.000	0.000
425	A	577	LEU	0	0.006	0.004	37.288	-0.004	-0.004	0.000	0.000	0.000
426	A	578	TRP	0	0.003	0.020	35.612	0.004	0.004	0.000	0.000	0.000
427	A	579	CYS	0	-0.058	-0.013	36.262	-0.003	-0.003	0.000	0.000	0.000
428	A	580	ARG	1	0.855	0.921	33.074	0.089	0.089	0.000	0.000	0.000
429	A	581	HIS	0	0.032	0.024	36.109	-0.003	-0.003	0.000	0.000	0.000
430	A	582	PHE	0	0.060	0.027	32.232	-0.002	-0.002	0.000	0.000	0.000
431	A	583	CYS	0	-0.029	-0.005	37.052	0.003	0.003	0.000	0.000	0.000
432	A	584	VAL	0	0.039	0.028	38.421	0.000	0.000	0.000	0.000	0.000
433	A	585	LEU	0	-0.019	-0.019	41.184	0.001	0.001	0.000	0.000	0.000
434	A	586	ALA	0	0.049	0.021	44.971	-0.001	-0.001	0.000	0.000	0.000
435	A	587	ASP	-1	-0.888	-0.959	47.592	-0.038	-0.038	0.000	0.000	0.000
436	A	588	SER	0	-0.038	-0.035	49.381	0.001	0.001	0.000	0.000	0.000
437	A	589	GLU	-1	-0.917	-0.938	51.621	-0.028	-0.028	0.000	0.000	0.000
438	A	590	SER	0	-0.041	-0.029	52.058	-0.001	-0.001	0.000	0.000	0.000
439	A	591	GLY	0	-0.021	-0.015	50.829	0.000	0.000	0.000	0.000	0.000
440	A	592	GLY	0	0.011	0.022	48.061	-0.001	-0.001	0.000	0.000	0.000
441	A	593	HIS	0	-0.035	-0.027	40.360	0.000	0.000	0.000	0.000	0.000
442	A	594	ILE	0	0.039	0.039	42.957	-0.001	-0.001	0.000	0.000	0.000
443	A	595	THR	0	-0.017	-0.028	37.406	0.001	0.001	0.000	0.000	0.000
444	A	596	HIS	0	0.003	0.000	40.229	0.000	0.000	0.000	0.000	0.000
445	A	597	SER	0	0.000	0.001	36.344	-0.003	-0.003	0.000	0.000	0.000
446	A	598	GLY	0	-0.001	0.001	38.422	0.002	0.002	0.000	0.000	0.000
447	A	599	MET	0	-0.045	-0.009	33.940	-0.003	-0.003	0.000	0.000	0.000
448	A	600	VAL	0	-0.014	-0.007	39.024	0.004	0.004	0.000	0.000	0.000
449	A	601	GLY	0	0.072	0.031	39.546	-0.004	-0.004	0.000	0.000	0.000
450	A	602	MET	0	-0.060	-0.028	40.801	0.005	0.005	0.000	0.000	0.000
451	A	603	GLY	0	0.048	0.039	43.009	-0.001	-0.001	0.000	0.000	0.000
452	A	604	VAL	0	-0.032	-0.026	45.038	0.002	0.002	0.000	0.000	0.000
453	A	605	SER	0	-0.005	0.002	47.949	0.000	0.000	0.000	0.000	0.000
454	A	607	NME	0	0.012	0.037	54.746	0.001	0.001	0.000	0.000	0.000
455	B	20	ACE	0	-0.008	-0.015	75.438	0.000	0.000	0.000	0.000	0.000
456	B	21	ALA	0	0.024	0.019	73.297	0.001	0.001	0.000	0.000	0.000
457	B	22	SER	0	-0.007	-0.029	70.892	-0.001	-0.001	0.000	0.000	0.000
458	B	23	TYR	0	0.033	0.013	67.788	0.001	0.001	0.000	0.000	0.000
459	B	24	GLY	0	0.077	0.044	67.316	-0.001	-0.001	0.000	0.000	0.000
460	B	25	THR	0	-0.060	-0.030	61.202	-0.001	-0.001	0.000	0.000	0.000
461	B	26	GLY	0	0.048	0.033	62.087	0.001	0.001	0.000	0.000	0.000
462	B	27	GLY	0	0.000	-0.008	59.446	0.000	0.000	0.000	0.000	0.000
463	B	28	ARG	1	0.937	0.943	53.601	0.029	0.029	0.000	0.000	0.000
464	B	29	MET	0	-0.015	0.012	47.752	0.000	0.000	0.000	0.000	0.000
465	B	30	MET	0	0.036	0.024	53.078	-0.001	-0.001	0.000	0.000	0.000
466	B	31	ASN	0	-0.013	0.026	55.222	0.001	0.001	0.000	0.000	0.000
467	B	32	CYS	0	0.013	0.009	57.256	0.000	0.000	0.000	0.000	0.000
468	B	33	PRO	0	-0.008	0.003	60.074	0.001	0.001	0.000	0.000	0.000
469	B	34	LYS	1	0.966	0.999	63.183	0.019	0.019	0.000	0.000	0.000
470	B	35	ILE	0	-0.038	-0.010	65.695	0.001	0.001	0.000	0.000	0.000
471	B	36	LEU	0	-0.016	-0.003	68.240	-0.001	-0.001	0.000	0.000	0.000
472	B	37	ARG	1	0.861	0.932	70.999	0.019	0.019	0.000	0.000	0.000
473	B	38	GLN	0	0.065	0.019	72.782	0.000	0.000	0.000	0.000	0.000
474	B	39	LEU	0	0.034	0.011	70.018	0.000	0.000	0.000	0.000	0.000
475	B	40	GLY	0	0.090	0.064	72.015	0.000	0.000	0.000	0.000	0.000
476	B	41	SER	0	-0.043	-0.015	74.323	0.000	0.000	0.000	0.000	0.000
477	B	42	LYS	1	0.926	0.972	73.067	0.016	0.016	0.000	0.000	0.000
478	B	43	VAL	0	0.005	0.014	69.455	0.000	0.000	0.000	0.000	0.000
479	B	44	LEU	0	0.035	0.020	70.697	-0.001	-0.001	0.000	0.000	0.000
480	B	45	LEU	0	0.024	0.012	64.573	0.001	0.001	0.000	0.000	0.000
481	B	46	PRO	0	0.006	0.022	67.625	-0.001	-0.001	0.000	0.000	0.000
482	B	47	LEU	0	0.000	-0.001	61.242	0.000	0.000	0.000	0.000	0.000
483	B	48	THR	0	0.021	0.018	62.739	-0.001	-0.001	0.000	0.000	0.000
484	B	49	TYR	0	-0.024	-0.013	64.026	0.000	0.000	0.000	0.000	0.000
485	B	50	GLU	-1	-0.884	-0.957	66.581	-0.019	-0.019	0.000	0.000	0.000
486	B	51	ARG	1	0.829	0.912	61.697	0.025	0.025	0.000	0.000	0.000
487	B	52	ILE	0	0.049	0.024	65.664	-0.001	-0.001	0.000	0.000	0.000
488	B	53	ASN	0	0.058	0.038	67.049	-0.001	-0.001	0.000	0.000	0.000
489	B	54	LYS	1	1.010	0.985	66.269	0.021	0.021	0.000	0.000	0.000
490	B	55	SER	0	-0.058	-0.022	62.022	-0.001	-0.001	0.000	0.000	0.000
491	B	56	MET	0	0.000	0.025	62.195	-0.001	-0.001	0.000	0.000	0.000
492	B	57	ASN	0	-0.056	-0.039	59.307	-0.002	-0.002	0.000	0.000	0.000
493	B	58	LYS	1	0.954	0.973	61.017	0.025	0.025	0.000	0.000	0.000
494	B	59	SER	0	-0.050	-0.034	58.033	-0.001	-0.001	0.000	0.000	0.000
495	B	60	ILE	0	0.053	0.045	55.218	0.001	0.001	0.000	0.000	0.000
496	B	61	HIS	0	0.030	0.017	55.255	0.001	0.001	0.000	0.000	0.000
497	B	62	ILE	0	-0.023	-0.010	58.023	-0.001	-0.001	0.000	0.000	0.000
498	B	63	VAL	0	0.008	0.017	54.573	0.000	0.000	0.000	0.000	0.000
499	B	64	VAL	0	-0.035	-0.012	57.695	0.000	0.000	0.000	0.000	0.000
500	B	65	THR	0	0.001	-0.027	53.988	0.000	0.000	0.000	0.000	0.000
501	B	66	MET	0	-0.029	0.003	56.524	0.001	0.001	0.000	0.000	0.000
502	B	67	ALA	0	0.011	-0.009	53.665	-0.001	-0.001	0.000	0.000	0.000
503	B	68	LYS	1	0.868	0.918	55.643	0.026	0.026	0.000	0.000	0.000
504	B	69	SER	0	-0.030	-0.040	52.728	0.001	0.001	0.000	0.000	0.000
505	B	70	LEU	0	0.012	0.006	51.351	-0.001	-0.001	0.000	0.000	0.000
506	B	71	GLU	-1	-0.821	-0.851	48.330	-0.035	-0.035	0.000	0.000	0.000
507	B	72	ASN	0	0.019	0.003	44.900	-0.001	-0.001	0.000	0.000	0.000
508	B	73	SER	0	-0.015	0.014	47.437	0.001	0.001	0.000	0.000	0.000
509	B	74	VAL	0	0.039	0.010	48.492	-0.002	-0.002	0.000	0.000	0.000
510	B	75	GLU	-1	-0.797	-0.856	49.963	-0.038	-0.038	0.000	0.000	0.000
511	B	76	ASN	0	0.031	0.032	52.364	-0.001	-0.001	0.000	0.000	0.000
512	B	77	LYS	1	0.888	0.949	53.981	0.033	0.033	0.000	0.000	0.000
513	B	78	ILE	0	-0.008	0.006	56.393	0.001	0.001	0.000	0.000	0.000
514	B	79	VAL	0	-0.014	-0.024	59.687	0.001	0.001	0.000	0.000	0.000
515	B	80	SER	0	0.050	0.024	57.025	-0.001	-0.001	0.000	0.000	0.000
516	B	81	LEU	0	-0.032	-0.032	59.311	0.001	0.001	0.000	0.000	0.000
517	B	82	ASP	-1	-0.730	-0.872	59.141	-0.029	-0.029	0.000	0.000	0.000
518	B	83	PRO	0	-0.077	-0.037	61.196	0.001	0.001	0.000	0.000	0.000
519	B	84	SER	0	-0.054	-0.031	60.526	0.001	0.001	0.000	0.000	0.000
520	B	85	GLU	-1	-0.925	-0.977	59.186	-0.028	-0.028	0.000	0.000	0.000
521	B	86	ALA	0	-0.016	-0.014	62.012	0.000	0.000	0.000	0.000	0.000
522	B	87	GLY	0	0.012	0.022	63.913	0.001	0.001	0.000	0.000	0.000
523	B	88	PRO	0	-0.037	-0.018	65.741	0.000	0.000	0.000	0.000	0.000
524	B	89	PRO	0	-0.052	-0.031	63.785	-0.001	-0.001	0.000	0.000	0.000
525	B	90	ARG	1	0.885	0.940	57.312	0.029	0.029	0.000	0.000	0.000
526	B	91	TYR	0	-0.011	-0.021	61.406	-0.001	-0.001	0.000	0.000	0.000
527	B	92	LEU	0	-0.053	-0.017	56.804	0.000	0.000	0.000	0.000	0.000
528	B	93	GLY	0	0.031	0.024	60.085	0.000	0.000	0.000	0.000	0.000
529	B	94	ASP	-1	-0.842	-0.897	61.507	-0.021	-0.021	0.000	0.000	0.000
530	B	95	ARG	1	0.769	0.852	64.080	0.021	0.021	0.000	0.000	0.000
531	B	96	TYR	0	-0.047	-0.049	63.239	0.000	0.000	0.000	0.000	0.000
532	B	97	LYS	1	0.926	0.967	67.210	0.019	0.019	0.000	0.000	0.000
533	B	98	PHE	0	0.013	0.001	64.189	0.000	0.000	0.000	0.000	0.000
534	B	99	TYR	0	-0.007	-0.005	67.262	0.001	0.001	0.000	0.000	0.000
535	B	100	LEU	0	0.031	0.020	65.378	-0.001	-0.001	0.000	0.000	0.000
536	B	101	GLU	-1	-0.858	-0.931	67.751	-0.021	-0.021	0.000	0.000	0.000
537	B	102	ASN	0	-0.034	-0.031	70.304	0.000	0.000	0.000	0.000	0.000
538	B	103	LEU	0	-0.045	-0.014	63.704	0.000	0.000	0.000	0.000	0.000
539	B	104	THR	0	-0.055	-0.045	66.013	0.000	0.000	0.000	0.000	0.000
540	B	105	LEU	0	0.043	0.019	63.151	0.000	0.000	0.000	0.000	0.000
541	B	106	GLY	0	0.005	-0.007	66.900	0.001	0.001	0.000	0.000	0.000
542	B	107	ILE	0	0.029	0.027	65.674	0.000	0.000	0.000	0.000	0.000
543	B	108	ARG	1	0.803	0.900	68.900	0.019	0.019	0.000	0.000	0.000
544	B	109	GLU	-1	-0.842	-0.919	70.054	-0.017	-0.017	0.000	0.000	0.000
545	B	110	SER	0	-0.010	-0.004	69.175	-0.001	-0.001	0.000	0.000	0.000
546	B	111	ARG	1	0.947	0.944	67.977	0.018	0.018	0.000	0.000	0.000
547	B	112	LYS	1	0.878	0.922	66.513	0.018	0.018	0.000	0.000	0.000
548	B	113	GLU	-1	-0.811	-0.876	60.547	-0.024	-0.024	0.000	0.000	0.000
549	B	114	ASP	-1	-0.832	-0.873	62.388	-0.023	-0.023	0.000	0.000	0.000
550	B	115	GLU	-1	-0.749	-0.866	62.888	-0.019	-0.019	0.000	0.000	0.000
551	B	116	GLY	0	0.046	0.023	59.882	-0.001	-0.001	0.000	0.000	0.000
552	B	117	TRP	0	-0.024	-0.018	55.425	0.001	0.001	0.000	0.000	0.000
553	B	118	TYR	0	-0.013	-0.026	58.432	-0.001	-0.001	0.000	0.000	0.000
554	B	119	LEU	0	-0.010	-0.014	54.101	0.000	0.000	0.000	0.000	0.000
555	B	120	MET	0	0.030	0.018	58.029	0.001	0.001	0.000	0.000	0.000
556	B	121	THR	0	-0.030	-0.010	52.731	-0.001	-0.001	0.000	0.000	0.000
557	B	122	LEU	0	0.022	0.017	56.166	0.001	0.001	0.000	0.000	0.000
558	B	123	GLU	-1	-0.782	-0.885	53.126	-0.037	-0.037	0.000	0.000	0.000
559	B	124	LYS	1	0.850	0.923	54.686	0.033	0.033	0.000	0.000	0.000
560	B	125	ASN	0	0.082	0.035	53.963	0.000	0.000	0.000	0.000	0.000
561	B	126	VAL	0	-0.001	0.016	48.806	-0.001	-0.001	0.000	0.000	0.000
562	B	127	SER	0	-0.025	-0.021	49.600	-0.001	-0.001	0.000	0.000	0.000
563	B	128	VAL	0	0.017	0.021	51.081	0.001	0.001	0.000	0.000	0.000
564	B	129	GLN	0	0.020	0.037	53.120	-0.001	-0.001	0.000	0.000	0.000
565	B	130	ARG	1	0.799	0.870	51.802	0.036	0.036	0.000	0.000	0.000
566	B	131	PHE	0	-0.023	-0.002	55.946	0.000	0.000	0.000	0.000	0.000
567	B	133	LEU	0	-0.002	0.009	59.286	0.001	0.001	0.000	0.000	0.000
568	B	134	GLN	0	0.017	0.006	60.831	0.000	0.000	0.000	0.000	0.000
569	B	135	LEU	0	-0.007	-0.003	62.623	0.001	0.001	0.000	0.000	0.000
570	B	136	ARG	1	0.806	0.893	62.701	0.021	0.021	0.000	0.000	0.000
571	B	137	LEU	0	-0.001	-0.008	67.193	0.001	0.001	0.000	0.000	0.000
572	B	138	NME	0	-0.006	0.008	69.774	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:151:ACE)