FMO DATABASE

FMODB ID: 3NVVL

Calculation Name: 3ALZ-AB-Xray135

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: X-ray

Registration Date: 2020-06-09

Reference: S. Tanaka et. al., Identification of correlated inter-residue interactions in protein complex based on the fragment molecular orbital method, 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	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	526
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10887066.89995
FMO2-HF: Nuclear repulsion	10676842.71436
FMO2-HF: Total energy	-210224.18559
FMO2-MP2: Total energy	-210828.939573

3D Structure

Snapshot

Ligand structure

Ligand Interaction

PPI binding energy (frag 1-416 : frag 417-526)

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.
-469.6154	-434.8715	184.9946	-87.1108	-132.6277	-0.1955

Interactive mode: IFIE and PIEDA for fragment #1(A:187:ACE )

Summations of interaction energy for fragment #1(A:187: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.
0.472	1.747	-0.015	-0.59	-0.67	-0.001

Interaction energy analysis for fragmet #1(A:187:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.008

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	189	SER	0	-0.027	0.004	3.810	0.474	1.749	-0.015	-0.590	-0.670	-0.001
4	A	190	GLY	0	0.027	0.003	5.957	0.328	0.328	0.000	0.000	0.000	0.000
5	A	191	PRO	0	-0.006	-0.004	7.845	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	192	THR	0	0.016	0.017	8.135	-0.140	-0.140	0.000	0.000	0.000	0.000
7	A	193	THR	0	-0.014	-0.018	10.045	0.194	0.194	0.000	0.000	0.000	0.000
8	A	194	ILE	0	-0.006	0.000	12.833	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	195	ARG	1	0.912	0.952	14.796	0.310	0.310	0.000	0.000	0.000	0.000
10	A	196	GLY	0	0.071	0.022	17.585	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	197	GLN	0	-0.129	-0.064	20.492	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	198	PHE	0	0.063	0.024	23.023	0.004	0.004	0.000	0.000	0.000	0.000
13	A	199	SER	0	-0.025	-0.024	26.496	0.002	0.002	0.000	0.000	0.000	0.000
14	A	200	ASN	0	0.061	0.026	28.953	0.001	0.001	0.000	0.000	0.000	0.000
15	A	201	MET	0	-0.072	-0.024	29.703	0.006	0.006	0.000	0.000	0.000	0.000
16	A	202	SER	0	0.003	0.002	32.138	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	203	LEU	0	-0.017	-0.005	34.584	0.002	0.002	0.000	0.000	0.000	0.000
18	A	204	SER	0	-0.025	-0.038	35.417	0.003	0.003	0.000	0.000	0.000	0.000
19	A	205	LEU	0	0.029	0.018	37.395	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	206	LEU	0	0.024	0.018	35.931	0.000	0.000	0.000	0.000	0.000	0.000
21	A	207	ASP	-1	-0.864	-0.954	33.818	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	208	LEU	0	-0.045	-0.017	37.214	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	209	TYR	0	0.026	-0.006	40.597	0.000	0.000	0.000	0.000	0.000	0.000
24	A	210	LEU	0	0.072	0.041	36.658	0.000	0.000	0.000	0.000	0.000	0.000
25	A	211	GLY	0	0.018	0.033	39.680	0.000	0.000	0.000	0.000	0.000	0.000
26	A	212	ARG	1	0.798	0.893	40.364	0.039	0.039	0.000	0.000	0.000	0.000
27	A	213	GLY	0	-0.035	-0.005	42.928	0.001	0.001	0.000	0.000	0.000	0.000
28	A	214	TYR	0	-0.068	-0.038	44.038	0.002	0.002	0.000	0.000	0.000	0.000
29	A	215	ASN	0	0.035	0.007	44.278	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	216	VAL	0	-0.043	-0.021	40.698	0.002	0.002	0.000	0.000	0.000	0.000
31	A	217	SER	0	0.017	-0.005	41.522	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	218	SER	0	0.042	0.021	41.374	0.001	0.001	0.000	0.000	0.000	0.000
33	A	219	ILE	0	-0.040	-0.021	36.431	0.001	0.001	0.000	0.000	0.000	0.000
34	A	220	VAL	0	0.015	0.019	35.585	0.000	0.000	0.000	0.000	0.000	0.000
35	A	221	THR	0	-0.054	-0.094	31.909	0.001	0.001	0.000	0.000	0.000	0.000
36	A	222	MET	0	0.007	0.011	30.074	0.002	0.002	0.000	0.000	0.000	0.000
37	A	223	THR	0	-0.001	0.002	25.566	0.002	0.002	0.000	0.000	0.000	0.000
38	A	224	SER	0	0.033	-0.007	27.224	0.004	0.004	0.000	0.000	0.000	0.000
39	A	225	GLN	0	0.086	0.044	26.318	0.000	0.000	0.000	0.000	0.000	0.000
40	A	226	GLY	0	-0.035	-0.008	26.303	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	227	MET	0	-0.106	-0.035	27.654	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	228	TYR	0	-0.021	-0.061	29.858	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	229	GLY	0	0.015	0.001	31.950	0.002	0.002	0.000	0.000	0.000	0.000
44	A	230	GLY	0	0.031	0.006	34.318	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	231	THR	0	-0.067	-0.019	36.851	0.002	0.002	0.000	0.000	0.000	0.000
46	A	232	TYR	0	-0.015	-0.017	39.285	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	233	LEU	0	0.044	0.037	41.888	0.002	0.002	0.000	0.000	0.000	0.000
48	A	234	VAL	0	-0.020	0.002	44.375	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	235	GLU	-1	-0.811	-0.897	46.712	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	236	LYS	1	0.808	0.860	49.463	0.020	0.020	0.000	0.000	0.000	0.000
51	A	237	PRO	0	0.043	0.020	51.247	0.001	0.001	0.000	0.000	0.000	0.000
52	A	238	ASN	0	-0.053	-0.021	53.961	0.001	0.001	0.000	0.000	0.000	0.000
53	A	239	LEU	0	0.058	0.018	55.582	0.000	0.000	0.000	0.000	0.000	0.000
54	A	240	SER	0	-0.089	-0.042	58.635	0.001	0.001	0.000	0.000	0.000	0.000
55	A	241	SER	0	-0.042	-0.040	57.438	0.000	0.000	0.000	0.000	0.000	0.000
56	A	242	LYN	0	-0.022	0.086	57.573	0.000	0.000	0.000	0.000	0.000	0.000
57	A	243	ARG	1	0.802	0.898	56.930	0.018	0.018	0.000	0.000	0.000	0.000
58	A	244	SER	-1	-0.661	-0.850	59.535	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	245	GLU	-1	-0.899	-0.960	62.992	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	246	LEU	0	-0.022	-0.012	64.557	0.000	0.000	0.000	0.000	0.000	0.000
61	A	247	SER	0	-0.047	-0.073	61.004	0.000	0.000	0.000	0.000	0.000	0.000
62	A	248	GLN	0	-0.092	-0.035	59.026	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	249	LEU	0	0.034	0.017	54.554	0.000	0.000	0.000	0.000	0.000	0.000
64	A	250	SER	0	-0.063	-0.045	54.114	0.000	0.000	0.000	0.000	0.000	0.000
65	A	251	MET	0	0.073	0.053	48.107	0.000	0.000	0.000	0.000	0.000	0.000
66	A	252	TYR	0	-0.037	-0.010	49.332	0.002	0.002	0.000	0.000	0.000	0.000
67	A	253	ARG	1	0.909	0.962	43.018	0.017	0.017	0.000	0.000	0.000	0.000
68	A	254	VAL	0	-0.055	-0.029	42.774	0.001	0.001	0.000	0.000	0.000	0.000
69	A	255	PHE	0	0.002	-0.012	41.857	0.000	0.000	0.000	0.000	0.000	0.000
70	A	256	GLU	-1	-0.710	-0.793	37.703	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	257	VAL	0	0.008	0.003	36.031	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	258	GLY	0	0.025	0.009	35.341	0.001	0.001	0.000	0.000	0.000	0.000
73	A	259	VAL	0	-0.076	-0.038	31.009	0.001	0.001	0.000	0.000	0.000	0.000
74	A	260	ILE	0	-0.002	0.022	26.246	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	261	ARG	1	0.911	0.939	28.801	0.038	0.038	0.000	0.000	0.000	0.000
76	A	262	ASN	0	0.079	0.021	26.147	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	263	PRO	0	-0.073	-0.028	28.515	0.002	0.002	0.000	0.000	0.000	0.000
78	A	264	GLY	0	0.029	0.023	28.237	0.002	0.002	0.000	0.000	0.000	0.000
79	A	265	LEU	0	-0.010	-0.018	28.855	0.000	0.000	0.000	0.000	0.000	0.000
80	A	266	GLY	0	0.002	0.010	24.951	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	267	ALA	0	0.010	-0.012	24.801	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	268	PRO	0	-0.021	0.010	24.043	0.009	0.009	0.000	0.000	0.000	0.000
83	A	269	VAL	0	0.003	-0.001	26.807	0.001	0.001	0.000	0.000	0.000	0.000
84	A	270	PHE	0	-0.005	0.017	27.995	0.002	0.002	0.000	0.000	0.000	0.000
85	A	271	HIS	0	0.018	0.001	32.244	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	272	MET	0	0.011	0.011	35.370	0.002	0.002	0.000	0.000	0.000	0.000
87	A	273	THR	0	-0.131	-0.103	37.086	0.000	0.000	0.000	0.000	0.000	0.000
88	A	274	ASN	0	-0.053	-0.031	39.762	0.002	0.002	0.000	0.000	0.000	0.000
89	A	275	TYR	0	-0.024	-0.030	41.109	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	276	LEU	0	0.007	0.031	43.603	0.001	0.001	0.000	0.000	0.000	0.000
91	A	277	GLU	-1	-0.805	-0.881	45.739	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	278	GLN	0	0.030	-0.019	48.305	0.002	0.002	0.000	0.000	0.000	0.000
93	A	279	PRO	0	-0.005	0.038	50.719	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	280	VAL	0	-0.017	0.005	49.460	0.001	0.001	0.000	0.000	0.000	0.000
95	A	281	SER	0	-0.014	-0.023	52.889	0.000	0.000	0.000	0.000	0.000	0.000
96	A	282	ASN	0	-0.014	-0.024	52.068	0.000	0.000	0.000	0.000	0.000	0.000
97	A	283	ASP	-1	-0.876	-0.956	48.130	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	284	LEU	0	0.006	0.004	47.819	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	285	SER	0	-0.027	0.012	48.030	0.000	0.000	0.000	0.000	0.000	0.000
100	A	286	ASN	0	0.037	0.013	41.584	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	300	CYS	0	-0.098	-0.070	41.566	0.001	0.001	0.000	0.000	0.000	0.000
102	A	288	MET	0	0.020	0.039	38.859	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	289	VAL	0	0.000	-0.012	35.465	0.001	0.001	0.000	0.000	0.000	0.000
104	A	290	ALA	0	0.027	0.034	34.821	0.000	0.000	0.000	0.000	0.000	0.000
105	A	291	LEU	0	0.019	0.020	31.373	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	292	GLY	0	0.022	0.003	32.443	0.002	0.002	0.000	0.000	0.000	0.000
107	A	293	GLU	-1	-0.798	-0.890	33.092	0.005	0.005	0.000	0.000	0.000	0.000
108	A	294	LEU	0	-0.040	-0.022	34.323	0.000	0.000	0.000	0.000	0.000	0.000
109	A	295	LYS	1	0.902	0.947	36.204	0.003	0.003	0.000	0.000	0.000	0.000
110	A	296	LEU	0	0.021	0.007	36.432	0.000	0.000	0.000	0.000	0.000	0.000
111	A	297	ALA	0	-0.034	-0.006	38.197	0.001	0.001	0.000	0.000	0.000	0.000
112	A	298	ALA	0	0.013	-0.004	39.357	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	299	LEU	0	0.027	0.020	41.642	0.001	0.001	0.000	0.000	0.000	0.000
114	A	301	HIS	0	0.035	-0.014	45.651	0.001	0.001	0.000	0.000	0.000	0.000
115	A	302	GLY	0	-0.016	0.004	47.394	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	303	GLU	-1	-0.856	-0.918	49.122	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	304	ASP	-1	-0.853	-0.934	44.162	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	305	SER	0	-0.107	-0.060	46.304	0.001	0.001	0.000	0.000	0.000	0.000
119	A	306	ILE	0	0.002	0.013	47.559	0.001	0.001	0.000	0.000	0.000	0.000
120	A	307	THR	0	-0.010	-0.018	49.650	0.000	0.000	0.000	0.000	0.000	0.000
121	A	308	ILE	0	-0.014	0.009	48.937	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	309	PRO	0	-0.040	-0.012	52.987	0.000	0.000	0.000	0.000	0.000	0.000
123	A	310	TYR	0	0.058	0.020	56.351	0.001	0.001	0.000	0.000	0.000	0.000
124	A	311	GLN	0	0.015	0.007	59.103	0.000	0.000	0.000	0.000	0.000	0.000
125	A	312	GLY	0	-0.046	-0.016	62.314	0.000	0.000	0.000	0.000	0.000	0.000
126	A	313	SER	0	0.045	0.002	60.282	0.000	0.000	0.000	0.000	0.000	0.000
127	A	314	GLY	0	-0.045	-0.011	62.493	0.000	0.000	0.000	0.000	0.000	0.000
128	A	315	LYS	1	0.885	0.928	59.470	0.001	0.001	0.000	0.000	0.000	0.000
129	A	316	GLY	0	0.046	0.043	56.263	0.000	0.000	0.000	0.000	0.000	0.000
130	A	317	VAL	0	0.015	0.014	52.527	0.000	0.000	0.000	0.000	0.000	0.000
131	A	318	SER	0	-0.023	-0.022	51.867	0.001	0.001	0.000	0.000	0.000	0.000
132	A	319	PHE	0	0.019	0.025	45.500	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	320	GLN	0	-0.012	0.003	48.700	0.000	0.000	0.000	0.000	0.000	0.000
134	A	321	LEU	0	-0.040	-0.021	43.663	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	322	VAL	0	-0.022	-0.010	44.355	0.000	0.000	0.000	0.000	0.000	0.000
136	A	323	LYS	1	0.937	0.982	42.613	0.005	0.005	0.000	0.000	0.000	0.000
137	A	324	LEU	0	0.016	0.000	41.372	0.000	0.000	0.000	0.000	0.000	0.000
138	A	325	GLY	0	0.018	0.029	40.312	0.000	0.000	0.000	0.000	0.000	0.000
139	A	326	VAL	0	-0.029	-0.014	35.062	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	327	TRP	0	-0.020	0.001	36.105	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	328	LYS	1	1.028	1.031	41.111	0.016	0.016	0.000	0.000	0.000	0.000
142	A	329	SER	0	-0.037	-0.026	44.440	0.001	0.001	0.000	0.000	0.000	0.000
143	A	330	PRO	0	-0.015	-0.012	46.840	0.000	0.000	0.000	0.000	0.000	0.000
144	A	331	THR	0	-0.012	-0.002	45.022	0.001	0.001	0.000	0.000	0.000	0.000
145	A	332	ASP	-1	-0.817	-0.904	44.824	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	333	MET	0	-0.037	-0.010	46.929	0.001	0.001	0.000	0.000	0.000	0.000
147	A	334	GLN	0	-0.005	-0.027	47.906	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	335	SER	0	-0.026	-0.010	49.744	0.001	0.001	0.000	0.000	0.000	0.000
149	A	336	TRP	0	0.057	0.041	50.341	0.000	0.000	0.000	0.000	0.000	0.000
150	A	337	VAL	0	-0.008	0.001	47.662	0.001	0.001	0.000	0.000	0.000	0.000
151	A	338	PRO	0	0.050	0.007	50.754	0.000	0.000	0.000	0.000	0.000	0.000
152	A	339	LEU	0	0.017	0.010	47.334	0.000	0.000	0.000	0.000	0.000	0.000
153	A	340	SER	0	-0.075	-0.032	48.784	0.001	0.001	0.000	0.000	0.000	0.000
154	A	341	THR	0	0.007	0.007	50.228	0.000	0.000	0.000	0.000	0.000	0.000
155	A	342	ASP	-1	-0.968	-0.988	50.151	0.008	0.008	0.000	0.000	0.000	0.000
156	A	343	ASP	-1	-0.739	-0.891	49.507	0.010	0.010	0.000	0.000	0.000	0.000
157	A	344	PRO	0	-0.059	-0.003	51.908	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	345	VAL	0	-0.095	-0.040	49.196	0.000	0.000	0.000	0.000	0.000	0.000
159	A	346	ILE	0	-0.056	-0.038	46.711	0.000	0.000	0.000	0.000	0.000	0.000
160	A	347	ASP	-1	-0.849	-0.929	49.235	0.002	0.002	0.000	0.000	0.000	0.000
161	A	348	ARG	1	0.861	0.932	48.495	0.001	0.001	0.000	0.000	0.000	0.000
162	A	349	LEU	0	-0.017	-0.004	44.290	0.001	0.001	0.000	0.000	0.000	0.000
163	A	350	TYR	0	-0.003	-0.016	43.425	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	351	LEU	0	-0.035	-0.021	41.531	0.000	0.000	0.000	0.000	0.000	0.000
165	A	352	SER	0	0.093	0.040	38.061	0.000	0.000	0.000	0.000	0.000	0.000
166	A	353	SER	0	0.023	0.015	35.719	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	354	HIS	0	0.003	0.005	35.301	0.000	0.000	0.000	0.000	0.000	0.000
168	A	355	ARG	1	0.905	0.970	29.993	0.029	0.029	0.000	0.000	0.000	0.000
169	A	356	GLY	0	0.029	0.002	32.731	0.002	0.002	0.000	0.000	0.000	0.000
170	A	357	VAL	0	-0.065	-0.031	30.196	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	358	ILE	0	-0.044	-0.029	33.286	0.002	0.002	0.000	0.000	0.000	0.000
172	A	359	ALA	0	-0.089	-0.049	33.089	0.000	0.000	0.000	0.000	0.000	0.000
173	A	360	ASP	-1	-0.946	-0.989	34.989	0.012	0.012	0.000	0.000	0.000	0.000
174	A	361	ASN	0	-0.045	-0.029	37.862	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	362	GLN	0	0.041	0.026	38.771	0.000	0.000	0.000	0.000	0.000	0.000
176	A	363	ALA	0	-0.025	-0.009	37.821	0.000	0.000	0.000	0.000	0.000	0.000
177	A	364	LYS	1	0.911	0.957	35.440	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	365	TRP	0	0.026	-0.002	36.120	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	366	ALA	0	0.014	0.008	34.778	0.002	0.002	0.000	0.000	0.000	0.000
180	A	367	VAL	0	0.018	0.010	36.612	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	368	PRO	0	0.016	-0.004	38.209	0.002	0.002	0.000	0.000	0.000	0.000
182	A	369	THR	0	-0.001	-0.004	40.574	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	370	THR	0	-0.002	0.016	43.784	0.001	0.001	0.000	0.000	0.000	0.000
184	A	371	ARG	1	0.901	0.949	44.488	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	372	THR	0	0.054	0.042	48.201	0.000	0.000	0.000	0.000	0.000	0.000
186	A	373	ASP	-1	-0.845	-0.925	48.284	0.012	0.012	0.000	0.000	0.000	0.000
187	A	374	ASP	-1	-0.674	-0.827	46.625	0.008	0.008	0.000	0.000	0.000	0.000
188	A	375	LYS	1	0.977	0.981	47.531	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	376	LEU	0	-0.104	-0.066	49.140	0.000	0.000	0.000	0.000	0.000	0.000
190	A	377	ARG	1	0.873	0.941	44.361	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	378	MET	0	-0.023	0.003	39.863	0.002	0.002	0.000	0.000	0.000	0.000
192	A	379	GLU	-1	-0.857	-0.940	44.597	0.008	0.008	0.000	0.000	0.000	0.000
193	A	380	THR	0	-0.017	-0.004	45.227	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	494	CYS	0	0.002	0.024	36.683	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	382	PHE	0	0.018	-0.013	41.692	0.000	0.000	0.000	0.000	0.000	0.000
196	A	383	GLN	0	-0.014	0.008	42.459	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	384	GLN	0	0.019	-0.006	41.812	0.001	0.001	0.000	0.000	0.000	0.000
198	A	385	ALA	0	0.064	0.040	38.056	0.000	0.000	0.000	0.000	0.000	0.000
199	A	394	CYS	0	-0.210	-0.097	39.891	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	387	LYS	1	0.943	0.966	41.809	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	388	GLY	0	-0.033	-0.006	39.396	0.001	0.001	0.000	0.000	0.000	0.000
202	A	389	LYS	1	0.872	0.934	31.298	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	390	ILE	0	-0.063	-0.010	35.619	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	391	GLN	0	0.035	0.016	37.959	0.001	0.001	0.000	0.000	0.000	0.000
205	A	392	ALA	0	0.081	0.013	40.041	0.000	0.000	0.000	0.000	0.000	0.000
206	A	393	LEU	0	-0.081	-0.020	36.030	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	395	GLU	-1	-0.847	-0.931	43.110	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	396	ASN	0	-0.058	-0.017	45.031	0.000	0.000	0.000	0.000	0.000	0.000
209	A	397	PRO	0	0.011	-0.005	43.940	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	398	GLU	-1	-0.888	-0.941	41.155	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	399	TRP	0	-0.030	-0.010	40.212	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	400	ALA	0	0.010	-0.003	44.123	0.001	0.001	0.000	0.000	0.000	0.000
213	A	401	PRO	0	0.010	0.013	44.378	0.001	0.001	0.000	0.000	0.000	0.000
214	A	402	LEU	0	0.051	0.021	41.404	0.001	0.001	0.000	0.000	0.000	0.000
215	A	403	LYS	1	0.893	0.958	46.038	0.008	0.008	0.000	0.000	0.000	0.000
216	A	404	ASP	-1	-0.952	-0.972	49.073	0.001	0.001	0.000	0.000	0.000	0.000
217	A	405	ASN	0	-0.057	-0.019	49.196	0.001	0.001	0.000	0.000	0.000	0.000
218	A	406	ARG	1	0.800	0.885	48.096	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	407	ILE	0	-0.033	-0.002	42.984	0.000	0.000	0.000	0.000	0.000	0.000
220	A	408	PRO	0	-0.040	-0.041	41.209	0.001	0.001	0.000	0.000	0.000	0.000
221	A	409	SER	0	-0.022	-0.029	41.038	0.002	0.002	0.000	0.000	0.000	0.000
222	A	410	TYR	0	0.012	0.011	34.372	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	411	GLY	0	-0.010	0.001	38.942	0.002	0.002	0.000	0.000	0.000	0.000
224	A	412	VAL	0	-0.035	-0.036	37.680	0.000	0.000	0.000	0.000	0.000	0.000
225	A	413	LEU	0	0.034	0.030	40.132	0.001	0.001	0.000	0.000	0.000	0.000
226	A	414	SER	0	-0.063	-0.041	40.355	0.000	0.000	0.000	0.000	0.000	0.000
227	A	415	VAL	0	0.015	0.013	41.897	0.000	0.000	0.000	0.000	0.000	0.000
228	A	416	ASP	-1	-0.860	-0.919	42.463	0.005	0.005	0.000	0.000	0.000	0.000
229	A	417	LEU	0	-0.060	-0.034	40.857	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	418	SER	0	0.020	0.005	44.197	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	419	LEU	0	-0.087	-0.047	45.851	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	420	THR	0	0.011	0.015	48.501	0.000	0.000	0.000	0.000	0.000	0.000
233	A	421	VAL	0	-0.003	0.002	48.235	0.001	0.001	0.000	0.000	0.000	0.000
234	A	422	GLU	-1	-0.958	-0.979	51.092	0.002	0.002	0.000	0.000	0.000	0.000
235	A	423	LEU	0	-0.052	-0.030	48.057	0.000	0.000	0.000	0.000	0.000	0.000
236	A	424	LYS	1	0.978	0.989	48.780	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	425	ILE	0	0.000	0.002	44.534	0.000	0.000	0.000	0.000	0.000	0.000
238	A	426	LYS	1	0.956	0.953	45.248	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	427	ILE	0	0.015	0.016	43.784	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	428	ALA	0	0.044	0.035	41.926	0.001	0.001	0.000	0.000	0.000	0.000
241	A	429	SER	0	0.015	0.008	41.871	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	430	GLY	0	0.007	-0.026	40.725	0.001	0.001	0.000	0.000	0.000	0.000
243	A	431	PHE	0	0.026	0.006	40.206	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	432	GLY	0	0.048	0.010	36.341	0.002	0.002	0.000	0.000	0.000	0.000
245	A	433	PRO	0	-0.080	-0.034	32.213	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	434	LEU	0	0.044	0.022	35.176	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	435	ILE	0	0.018	0.028	36.161	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	436	THR	0	0.020	-0.018	36.741	0.000	0.000	0.000	0.000	0.000	0.000
249	A	437	HIS	0	-0.005	0.001	33.080	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	438	GLY	0	0.045	0.030	37.305	0.001	0.001	0.000	0.000	0.000	0.000
251	A	439	SER	0	-0.016	-0.025	34.347	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	440	GLY	0	-0.004	-0.009	34.780	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	441	MET	0	-0.111	-0.040	33.158	0.003	0.003	0.000	0.000	0.000	0.000
254	A	442	ASP	-1	-0.837	-0.909	29.669	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	443	LEU	0	-0.008	0.002	30.470	0.004	0.004	0.000	0.000	0.000	0.000
256	A	444	TYR	0	0.004	0.005	25.901	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	445	LYS	1	0.980	0.979	26.771	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	446	SER	0	-0.032	-0.022	24.122	0.001	0.001	0.000	0.000	0.000	0.000
259	A	447	ASN	0	-0.038	-0.037	19.613	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	448	HIS	0	-0.005	0.007	23.805	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	449	ASN	0	0.001	-0.020	26.924	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	450	ASN	0	-0.009	0.004	30.053	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	451	VAL	0	-0.011	0.003	28.254	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	452	TYR	0	-0.016	0.007	28.823	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	453	TRP	0	0.017	0.018	22.069	0.003	0.003	0.000	0.000	0.000	0.000
266	A	454	LEU	0	-0.001	-0.006	27.379	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	455	THR	0	-0.017	-0.028	25.992	0.003	0.003	0.000	0.000	0.000	0.000
268	A	456	ILE	0	0.001	-0.001	28.825	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	457	PRO	0	0.027	0.028	29.206	0.000	0.000	0.000	0.000	0.000	0.000
270	A	458	PRO	0	0.039	0.015	26.996	0.004	0.004	0.000	0.000	0.000	0.000
271	A	459	MET	0	-0.025	0.025	29.842	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	460	LYS	1	0.975	0.966	32.832	0.022	0.022	0.000	0.000	0.000	0.000
273	A	461	ASN	0	0.000	-0.005	30.470	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	462	LEU	0	-0.052	-0.031	31.535	0.001	0.001	0.000	0.000	0.000	0.000
275	A	463	ALA	0	0.043	0.015	30.160	0.004	0.004	0.000	0.000	0.000	0.000
276	A	464	LEU	0	-0.005	0.014	23.438	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	465	GLY	0	0.008	-0.002	26.936	0.003	0.003	0.000	0.000	0.000	0.000
278	A	466	VAL	0	-0.043	-0.024	27.331	0.005	0.005	0.000	0.000	0.000	0.000
279	A	467	ILE	0	0.016	0.005	22.334	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	468	ASN	0	-0.012	-0.014	26.371	0.005	0.005	0.000	0.000	0.000	0.000
281	A	469	THR	0	-0.003	-0.006	26.655	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	470	LEU	0	0.003	0.007	29.228	0.000	0.000	0.000	0.000	0.000	0.000
283	A	471	GLU	-1	-0.875	-0.944	31.833	0.038	0.038	0.000	0.000	0.000	0.000
284	A	472	TRP	0	0.037	-0.006	34.098	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	473	ILE	0	-0.017	0.024	36.167	0.000	0.000	0.000	0.000	0.000	0.000
286	A	474	PRO	0	-0.039	-0.023	36.620	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	475	ARG	1	0.927	0.979	39.280	-0.026	-0.026	0.000	0.000	0.000	0.000
288	A	476	PHE	0	0.026	0.030	38.150	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	477	LYN	0	-0.096	-0.051	35.175	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	478	VAL	0	0.096	0.068	33.189	0.000	0.000	0.000	0.000	0.000	0.000
291	A	479	SER	0	-0.014	-0.005	30.831	0.000	0.000	0.000	0.000	0.000	0.000
292	A	480	PRO	0	-0.014	-0.010	29.352	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	481	TYR	0	-0.010	-0.018	20.577	0.006	0.006	0.000	0.000	0.000	0.000
294	A	482	LEU	0	0.006	0.003	20.794	0.007	0.007	0.000	0.000	0.000	0.000
295	A	483	PHE	0	0.045	0.021	20.761	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	484	THR	0	-0.021	0.027	25.892	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	485	VAL	0	-0.026	-0.005	27.989	0.005	0.005	0.000	0.000	0.000	0.000
298	A	486	PRO	0	0.049	0.003	29.416	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	487	ILE	0	-0.038	-0.007	32.664	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	488	LYS	1	0.912	0.951	35.734	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	489	GLU	-1	-0.983	-0.995	37.106	0.025	0.025	0.000	0.000	0.000	0.000
302	A	490	ALA	0	0.065	0.025	39.971	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	491	GLY	0	0.018	0.005	40.881	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	492	GLY	0	-0.042	0.013	36.909	0.001	0.001	0.000	0.000	0.000	0.000
305	A	493	ASP	-1	-0.958	-0.999	35.730	0.028	0.028	0.000	0.000	0.000	0.000
306	A	495	HIS	0	0.047	0.013	32.645	0.002	0.002	0.000	0.000	0.000	0.000
307	A	496	ALA	0	0.021	0.004	33.505	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	497	PRO	0	0.031	0.027	31.356	0.003	0.003	0.000	0.000	0.000	0.000
309	A	498	THR	0	-0.061	-0.074	27.163	0.003	0.003	0.000	0.000	0.000	0.000
310	A	499	TYR	0	0.001	-0.005	30.107	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	500	LEU	0	-0.048	-0.029	27.810	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	501	PRO	0	0.092	0.050	31.148	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	502	ALA	0	-0.079	-0.047	30.949	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	503	GLU	-1	-0.920	-0.955	26.926	-0.031	-0.031	0.000	0.000	0.000	0.000
315	A	504	VAL	0	-0.005	0.012	30.057	0.001	0.001	0.000	0.000	0.000	0.000
316	A	505	ASP	-1	-0.832	-0.931	28.282	-0.053	-0.053	0.000	0.000	0.000	0.000
317	A	506	GLY	0	0.034	0.020	30.897	0.001	0.001	0.000	0.000	0.000	0.000
318	A	507	ASP	-1	-0.920	-0.973	30.609	-0.052	-0.052	0.000	0.000	0.000	0.000
319	A	508	VAL	0	-0.025	0.009	27.840	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	509	LYS	1	0.890	0.951	30.818	0.044	0.044	0.000	0.000	0.000	0.000
321	A	510	LEU	0	0.015	-0.009	32.257	0.004	0.004	0.000	0.000	0.000	0.000
322	A	511	SER	0	0.005	0.016	27.899	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	512	SER	0	-0.025	-0.008	27.070	0.001	0.001	0.000	0.000	0.000	0.000
324	A	513	ASN	0	0.033	0.030	27.932	0.000	0.000	0.000	0.000	0.000	0.000
325	A	514	LEU	0	0.030	0.009	23.680	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	515	VAL	0	-0.003	0.002	22.351	0.006	0.006	0.000	0.000	0.000	0.000
327	A	516	ILE	0	-0.010	-0.012	21.158	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	517	LEU	0	-0.054	-0.027	16.739	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	518	PRO	0	-0.010	-0.019	19.382	0.010	0.010	0.000	0.000	0.000	0.000
330	A	519	GLY	0	0.033	0.022	16.809	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	520	GLN	0	-0.018	-0.003	14.279	0.023	0.023	0.000	0.000	0.000	0.000
332	A	521	ASP	-1	-0.880	-0.943	12.986	0.232	0.232	0.000	0.000	0.000	0.000
333	A	522	LEU	0	-0.038	-0.008	15.780	-0.024	-0.024	0.000	0.000	0.000	0.000
334	A	523	GLN	0	0.008	0.001	13.881	0.023	0.023	0.000	0.000	0.000	0.000
335	A	524	TYR	0	0.005	-0.003	16.762	0.001	0.001	0.000	0.000	0.000	0.000
336	A	525	VAL	0	-0.002	-0.005	18.411	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	526	LEU	0	0.026	0.008	20.614	0.013	0.013	0.000	0.000	0.000	0.000
338	A	527	ALA	0	-0.005	-0.003	22.808	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	528	THR	0	0.029	0.012	25.243	0.012	0.012	0.000	0.000	0.000	0.000
340	A	529	TYR	0	-0.012	-0.004	27.451	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	530	ASP	-1	-0.821	-0.907	27.731	-0.071	-0.071	0.000	0.000	0.000	0.000
342	A	531	THR	0	-0.036	-0.042	29.693	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	532	SER	0	-0.116	-0.072	28.246	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	533	ARG	1	0.786	0.878	23.400	0.109	0.109	0.000	0.000	0.000	0.000
345	A	534	VAL	0	0.008	-0.001	30.124	0.004	0.004	0.000	0.000	0.000	0.000
346	A	535	GLU	-1	-0.883	-0.939	31.317	-0.081	-0.081	0.000	0.000	0.000	0.000
347	A	536	HIS	0	0.033	0.027	31.148	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	537	ALA	0	0.023	0.007	27.354	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	538	VAL	0	0.023	0.025	26.242	0.005	0.005	0.000	0.000	0.000	0.000
350	A	539	VAL	0	-0.038	-0.028	22.063	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	540	TYR	0	0.016	0.006	20.706	0.011	0.011	0.000	0.000	0.000	0.000
352	A	541	TYR	0	0.014	0.006	19.027	-0.020	-0.020	0.000	0.000	0.000	0.000
353	A	542	VAL	0	-0.029	-0.020	14.472	0.016	0.016	0.000	0.000	0.000	0.000
354	A	543	TYR	0	0.008	0.002	14.931	-0.025	-0.025	0.000	0.000	0.000	0.000
355	A	544	SER	0	0.010	-0.014	11.128	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	545	PRO	0	0.010	0.003	11.454	0.023	0.023	0.000	0.000	0.000	0.000
357	A	546	SER	0	0.039	0.048	8.908	0.082	0.082	0.000	0.000	0.000	0.000
358	A	547	ARG	1	0.863	0.931	5.346	-0.653	-0.653	0.000	0.000	0.000	0.000
359	A	548	SER	0	0.091	0.034	7.672	-0.092	-0.092	0.000	0.000	0.000	0.000
360	A	549	PHE	0	-0.043	0.012	7.415	-0.033	-0.033	0.000	0.000	0.000	0.000
361	A	550	SER	0	0.007	-0.034	9.274	0.037	0.037	0.000	0.000	0.000	0.000
362	A	551	TYR	0	-0.056	-0.017	12.339	-0.028	-0.028	0.000	0.000	0.000	0.000
363	A	552	PHE	0	0.054	0.018	14.565	0.023	0.023	0.000	0.000	0.000	0.000
364	A	553	TYR	0	-0.068	-0.040	18.120	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	554	PRO	0	-0.016	0.002	20.102	0.015	0.015	0.000	0.000	0.000	0.000
366	A	555	PHE	0	0.007	0.009	23.814	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	556	ARG	1	0.814	0.892	26.129	0.118	0.118	0.000	0.000	0.000	0.000
368	A	557	LEU	0	-0.019	-0.002	29.068	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	558	PRO	0	-0.023	0.004	32.361	0.000	0.000	0.000	0.000	0.000	0.000
370	A	559	ILE	0	0.037	0.014	35.317	0.001	0.001	0.000	0.000	0.000	0.000
371	A	560	LYS	1	0.940	0.962	36.070	0.050	0.050	0.000	0.000	0.000	0.000
372	A	561	GLY	0	0.085	0.041	38.056	0.001	0.001	0.000	0.000	0.000	0.000
373	A	562	VAL	0	-0.105	-0.064	38.456	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	563	PRO	0	-0.043	-0.004	34.962	0.002	0.002	0.000	0.000	0.000	0.000
375	A	564	ILE	0	0.029	0.001	37.249	0.002	0.002	0.000	0.000	0.000	0.000
376	A	565	GLU	-1	-0.936	-0.968	35.965	-0.029	-0.029	0.000	0.000	0.000	0.000
377	A	566	LEU	0	-0.020	-0.011	28.905	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	567	GLN	0	0.033	0.032	31.191	0.001	0.001	0.000	0.000	0.000	0.000
379	A	568	VAL	0	-0.028	-0.026	25.321	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	569	GLU	-1	-0.804	-0.851	26.592	-0.042	-0.042	0.000	0.000	0.000	0.000
381	A	579	CYS	0	-0.069	-0.035	21.470	0.001	0.001	0.000	0.000	0.000	0.000
382	A	571	PHE	0	0.017	0.002	21.245	0.011	0.011	0.000	0.000	0.000	0.000
383	A	572	THR	0	0.009	0.018	15.613	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	573	TRP	0	-0.033	-0.026	18.764	0.016	0.016	0.000	0.000	0.000	0.000
385	A	574	ASP	-1	-0.917	-0.960	19.351	-0.161	-0.161	0.000	0.000	0.000	0.000
386	A	575	GLN	0	-0.036	-0.017	12.914	0.007	0.007	0.000	0.000	0.000	0.000
387	A	576	LYS	1	0.961	0.988	14.694	0.189	0.189	0.000	0.000	0.000	0.000
388	A	577	LEU	0	-0.010	-0.004	16.219	0.031	0.031	0.000	0.000	0.000	0.000
389	A	578	TRP	0	0.024	0.005	17.869	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	580	ARG	1	0.980	1.016	23.949	0.060	0.060	0.000	0.000	0.000	0.000
391	A	581	HIS	0	-0.046	-0.024	27.475	0.007	0.007	0.000	0.000	0.000	0.000
392	A	582	PHE	0	0.017	-0.003	29.513	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	583	CYS	0	-0.053	-0.032	32.916	0.001	0.001	0.000	0.000	0.000	0.000
394	A	584	VAL	0	0.061	0.075	34.815	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	585	LEU	0	-0.047	-0.035	36.296	0.000	0.000	0.000	0.000	0.000	0.000
396	A	586	ALA	0	0.078	0.025	39.494	0.002	0.002	0.000	0.000	0.000	0.000
397	A	587	ASP	-1	-0.890	-0.936	41.944	-0.041	-0.041	0.000	0.000	0.000	0.000
398	A	588	SER	0	-0.099	-0.038	42.858	0.001	0.001	0.000	0.000	0.000	0.000
399	A	589	GLU	-1	-0.943	-0.984	44.437	-0.035	-0.035	0.000	0.000	0.000	0.000
400	A	590	SER	0	0.003	-0.002	47.135	0.002	0.002	0.000	0.000	0.000	0.000
401	A	591	GLY	0	-0.052	-0.019	47.333	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	592	GLY	0	0.057	0.025	44.983	0.000	0.000	0.000	0.000	0.000	0.000
403	A	593	HIS	0	0.017	0.000	43.289	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	594	ILE	0	0.018	0.024	40.772	0.000	0.000	0.000	0.000	0.000	0.000
405	A	595	THR	0	0.014	-0.015	36.902	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	596	HIS	0	-0.016	0.003	31.507	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	597	SER	0	-0.029	-0.029	32.816	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	598	GLY	0	0.025	0.012	30.231	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	599	MET	0	-0.075	-0.026	26.181	0.000	0.000	0.000	0.000	0.000	0.000
410	A	600	VAL	0	-0.031	-0.025	21.778	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	601	GLY	0	0.033	0.035	20.728	0.005	0.005	0.000	0.000	0.000	0.000
412	A	602	MET	0	-0.038	-0.033	16.813	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	603	GLY	0	0.007	-0.010	14.375	0.004	0.004	0.000	0.000	0.000	0.000
414	A	604	VAL	0	0.008	0.018	8.896	-0.015	-0.015	0.000	0.000	0.000	0.000
415	A	605	SER	0	-0.019	-0.014	9.827	0.009	0.009	0.000	0.000	0.000	0.000
416	A	607	NME	0	0.037	0.041	8.669	0.076	0.076	0.000	0.000	0.000	0.000
417	B	31	ACE	0	-0.003	-0.007	5.788	0.001	0.001	0.000	0.000	0.000	0.000
418	B	132	CYS	0	-0.039	-0.009	6.198	-0.019	-0.019	0.000	0.000	0.000	0.000
419	B	33	PRO	0	0.024	0.037	9.949	0.090	0.090	0.000	0.000	0.000	0.000
420	B	34	LYS	1	0.950	0.977	12.231	-0.172	-0.172	0.000	0.000	0.000	0.000
421	B	35	ILE	0	-0.024	0.000	14.539	0.006	0.006	0.000	0.000	0.000	0.000
422	B	36	VAL	0	0.006	-0.005	18.021	0.002	0.002	0.000	0.000	0.000	0.000
423	B	37	GLN	0	-0.028	-0.044	21.026	-0.011	-0.011	0.000	0.000	0.000	0.000
424	B	38	GLN	0	0.040	0.025	24.541	0.003	0.003	0.000	0.000	0.000	0.000
425	B	39	LEU	0	0.008	0.041	27.637	-0.004	-0.004	0.000	0.000	0.000	0.000
426	B	40	GLY	0	0.021	0.017	29.054	0.000	0.000	0.000	0.000	0.000	0.000
427	B	41	SER	0	-0.055	-0.050	29.040	-0.004	-0.004	0.000	0.000	0.000	0.000
428	B	42	ASP	-1	-0.825	-0.872	30.012	-0.011	-0.011	0.000	0.000	0.000	0.000
429	B	43	VAL	0	-0.051	-0.011	24.497	-0.002	-0.002	0.000	0.000	0.000	0.000
430	B	44	LEU	0	0.028	0.002	25.408	-0.005	-0.005	0.000	0.000	0.000	0.000
431	B	45	LEU	0	0.012	-0.015	19.763	0.004	0.004	0.000	0.000	0.000	0.000
432	B	46	PRO	0	-0.044	-0.025	20.031	-0.002	-0.002	0.000	0.000	0.000	0.000
433	B	47	LEU	0	0.059	0.024	18.046	-0.002	-0.002	0.000	0.000	0.000	0.000
434	B	48	THR	0	-0.003	0.041	16.194	-0.037	-0.037	0.000	0.000	0.000	0.000
435	B	49	HIS	0	0.002	-0.012	14.438	0.017	0.017	0.000	0.000	0.000	0.000
436	B	50	GLU	-1	-0.958	-1.003	16.401	-0.145	-0.145	0.000	0.000	0.000	0.000
437	B	51	ARG	1	0.901	0.929	19.396	0.055	0.055	0.000	0.000	0.000	0.000
438	B	52	ILE	0	-0.027	0.000	22.480	0.004	0.004	0.000	0.000	0.000	0.000
439	B	53	ASN	0	0.017	0.017	20.748	-0.006	-0.006	0.000	0.000	0.000	0.000
440	B	54	THR	0	0.052	0.018	24.025	0.008	0.008	0.000	0.000	0.000	0.000
441	B	55	SER	0	-0.057	-0.029	25.058	0.005	0.005	0.000	0.000	0.000	0.000
442	B	56	MET	0	0.011	0.047	26.135	-0.007	-0.007	0.000	0.000	0.000	0.000
443	B	57	ASN	0	-0.017	-0.008	25.707	0.002	0.002	0.000	0.000	0.000	0.000
444	B	58	LYS	1	0.917	0.966	28.150	0.097	0.097	0.000	0.000	0.000	0.000
445	B	59	SER	0	-0.001	-0.037	23.742	-0.016	-0.016	0.000	0.000	0.000	0.000
446	B	60	ILE	0	-0.093	-0.042	25.410	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	61	HIS	0	0.088	0.087	24.711	0.018	0.018	0.000	0.000	0.000	0.000
448	B	62	ILE	0	0.020	0.010	22.576	-0.016	-0.016	0.000	0.000	0.000	0.000
449	B	63	VAL	0	0.000	0.003	21.658	0.014	0.014	0.000	0.000	0.000	0.000
450	B	64	VAL	0	0.002	0.011	20.777	-0.018	-0.018	0.000	0.000	0.000	0.000
451	B	65	THR	0	-0.036	-0.031	18.328	0.010	0.010	0.000	0.000	0.000	0.000
452	B	66	MET	0	-0.012	-0.010	19.110	0.001	0.001	0.000	0.000	0.000	0.000
453	B	67	ALA	0	0.008	0.022	17.089	0.004	0.004	0.000	0.000	0.000	0.000
454	B	68	LYS	1	0.948	0.981	18.768	-0.017	-0.017	0.000	0.000	0.000	0.000
455	B	69	SER	0	0.021	0.008	18.187	0.015	0.015	0.000	0.000	0.000	0.000
456	B	70	LEU	0	-0.005	-0.011	10.856	-0.018	-0.018	0.000	0.000	0.000	0.000
457	B	71	GLU	-1	-0.986	-0.992	15.345	0.094	0.094	0.000	0.000	0.000	0.000
458	B	72	ASN	0	0.001	-0.007	17.427	-0.019	-0.019	0.000	0.000	0.000	0.000
459	B	73	SER	0	-0.042	-0.014	16.986	-0.009	-0.009	0.000	0.000	0.000	0.000
460	B	74	VAL	0	0.066	0.019	19.113	0.003	0.003	0.000	0.000	0.000	0.000
461	B	75	GLU	-1	-0.860	-0.893	17.818	-0.132	-0.132	0.000	0.000	0.000	0.000
462	B	76	ASN	0	0.022	0.009	20.326	-0.002	-0.002	0.000	0.000	0.000	0.000
463	B	77	LYS	1	0.940	0.972	22.918	0.056	0.056	0.000	0.000	0.000	0.000
464	B	78	ILE	0	0.017	0.029	23.363	0.006	0.006	0.000	0.000	0.000	0.000
465	B	79	VAL	0	-0.015	-0.034	25.404	0.005	0.005	0.000	0.000	0.000	0.000
466	B	80	SER	0	0.000	0.010	25.633	-0.011	-0.011	0.000	0.000	0.000	0.000
467	B	81	LEU	0	-0.032	-0.025	27.092	0.008	0.008	0.000	0.000	0.000	0.000
468	B	82	ASP	-1	-0.772	-0.900	27.846	-0.092	-0.092	0.000	0.000	0.000	0.000
469	B	83	PRO	0	-0.076	-0.027	27.979	0.005	0.005	0.000	0.000	0.000	0.000
470	B	84	SER	0	-0.081	-0.045	30.723	0.000	0.000	0.000	0.000	0.000	0.000
471	B	85	GLU	-1	-0.937	-0.939	33.913	-0.048	-0.048	0.000	0.000	0.000	0.000
472	B	86	ALA	0	-0.009	-0.011	34.860	-0.002	-0.002	0.000	0.000	0.000	0.000
473	B	87	GLY	0	-0.012	-0.007	37.167	0.002	0.002	0.000	0.000	0.000	0.000
474	B	88	PRO	0	-0.026	-0.009	35.009	-0.003	-0.003	0.000	0.000	0.000	0.000
475	B	89	PRO	0	0.002	0.002	30.696	0.001	0.001	0.000	0.000	0.000	0.000
476	B	90	ARG	1	0.996	0.990	32.141	0.048	0.048	0.000	0.000	0.000	0.000
477	B	91	TYR	0	0.025	0.021	28.852	-0.005	-0.005	0.000	0.000	0.000	0.000
478	B	92	LEU	0	-0.011	0.004	28.408	0.001	0.001	0.000	0.000	0.000	0.000
479	B	93	LYN	0	-0.120	-0.065	30.065	0.002	0.002	0.000	0.000	0.000	0.000
480	B	94	ASP	-1	-0.893	-0.924	31.058	-0.009	-0.009	0.000	0.000	0.000	0.000
481	B	95	ARG	1	0.920	0.918	28.015	0.009	0.009	0.000	0.000	0.000	0.000
482	B	96	TYR	0	-0.023	-0.013	25.052	-0.001	-0.001	0.000	0.000	0.000	0.000
483	B	97	ARG	1	0.989	0.990	28.550	0.041	0.041	0.000	0.000	0.000	0.000
484	B	98	PHE	0	-0.007	-0.010	23.081	-0.002	-0.002	0.000	0.000	0.000	0.000
485	B	99	TYR	0	-0.059	-0.028	26.865	0.007	0.007	0.000	0.000	0.000	0.000
486	B	100	LEU	0	0.032	0.020	26.731	-0.008	-0.008	0.000	0.000	0.000	0.000
487	B	101	GLU	-1	-0.828	-0.963	26.992	-0.073	-0.073	0.000	0.000	0.000	0.000
488	B	102	ASN	0	-0.032	-0.019	25.770	-0.005	-0.005	0.000	0.000	0.000	0.000
489	B	103	LEU	0	-0.033	0.000	20.826	-0.007	-0.007	0.000	0.000	0.000	0.000
490	B	104	SER	0	-0.013	-0.007	21.908	-0.004	-0.004	0.000	0.000	0.000	0.000
491	B	105	LEU	0	0.028	0.005	23.008	0.003	0.003	0.000	0.000	0.000	0.000
492	B	106	ALA	0	-0.061	-0.037	24.661	0.004	0.004	0.000	0.000	0.000	0.000
493	B	107	ILE	0	-0.036	-0.015	23.545	-0.002	-0.002	0.000	0.000	0.000	0.000
494	B	108	ARG	1	0.945	0.964	27.875	0.025	0.025	0.000	0.000	0.000	0.000
495	B	109	GLU	-1	-0.914	-0.956	31.240	-0.004	-0.004	0.000	0.000	0.000	0.000
496	B	110	SER	0	-0.040	-0.049	27.352	0.003	0.003	0.000	0.000	0.000	0.000
497	B	111	THR	0	0.026	0.015	28.354	0.005	0.005	0.000	0.000	0.000	0.000
498	B	112	LYS	1	0.994	0.989	26.406	-0.049	-0.049	0.000	0.000	0.000	0.000
499	B	113	LYS	1	0.850	0.902	25.656	-0.015	-0.015	0.000	0.000	0.000	0.000
500	B	114	ASP	-1	-0.710	-0.826	24.749	-0.004	-0.004	0.000	0.000	0.000	0.000
501	B	115	GLU	-1	-0.942	-0.960	21.131	0.051	0.051	0.000	0.000	0.000	0.000
502	B	116	GLY	0	0.037	0.015	18.382	0.002	0.002	0.000	0.000	0.000	0.000
503	B	117	TRP	0	-0.066	-0.033	12.054	0.004	0.004	0.000	0.000	0.000	0.000
504	B	118	TYR	0	0.001	-0.010	16.170	-0.009	-0.009	0.000	0.000	0.000	0.000
505	B	119	PHE	0	-0.014	-0.025	12.240	-0.022	-0.022	0.000	0.000	0.000	0.000
506	B	120	MET	0	0.016	0.025	16.348	0.027	0.027	0.000	0.000	0.000	0.000
507	B	121	THR	0	-0.040	-0.025	17.034	-0.047	-0.047	0.000	0.000	0.000	0.000
508	B	122	LEU	0	0.002	0.020	18.407	0.025	0.025	0.000	0.000	0.000	0.000
509	B	123	GLU	-1	-0.752	-0.866	19.768	-0.167	-0.167	0.000	0.000	0.000	0.000
510	B	124	LYS	1	0.951	0.954	20.668	0.232	0.232	0.000	0.000	0.000	0.000
511	B	125	ASN	0	-0.027	-0.014	24.057	0.007	0.007	0.000	0.000	0.000	0.000
512	B	126	ILE	0	0.119	0.058	22.269	0.004	0.004	0.000	0.000	0.000	0.000
513	B	127	SER	0	-0.093	-0.053	19.258	-0.023	-0.023	0.000	0.000	0.000	0.000
514	B	128	VAL	0	0.078	0.060	16.713	0.027	0.027	0.000	0.000	0.000	0.000
515	B	129	GLN	0	-0.044	-0.011	14.330	-0.011	-0.011	0.000	0.000	0.000	0.000
516	B	130	ARG	1	0.873	0.936	12.170	0.263	0.263	0.000	0.000	0.000	0.000
517	B	131	PHE	0	0.004	-0.002	12.535	-0.100	-0.100	0.000	0.000	0.000	0.000
518	B	133	LEU	0	0.045	-0.009	12.654	0.008	0.008	0.000	0.000	0.000	0.000
519	B	134	HIS	0	-0.019	-0.003	13.511	0.045	0.045	0.000	0.000	0.000	0.000
520	B	135	LEU	0	0.078	0.061	15.409	0.014	0.014	0.000	0.000	0.000	0.000
521	B	136	LYS	1	0.830	0.896	17.407	-0.082	-0.082	0.000	0.000	0.000	0.000
522	B	137	LEU	0	0.021	0.015	20.772	-0.003	-0.003	0.000	0.000	0.000	0.000
523	B	138	TYR	0	-0.012	0.009	24.444	0.006	0.006	0.000	0.000	0.000	0.000
524	B	139	GLU	-1	-0.919	-0.982	26.495	0.036	0.036	0.000	0.000	0.000	0.000
525	B	140	GLN	0	-0.052	-0.034	30.282	-0.004	-0.004	0.000	0.000	0.000	0.000
526	B	141	NME	0	0.037	0.044	32.148	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:187:ACE )