FMO DATABASE

FMODB ID: 1455Z

Calculation Name: 3alz-AB-Xray371

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: 2023-03-09

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	OptAll
Protonation	BaseStructure_original
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	524
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10871701.410018
FMO2-HF: Nuclear repulsion	10661781.090196
FMO2-HF: Total energy	-209920.319821
FMO2-MP2: Total energy	-210524.40967

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy (frag 1-415 : frag 426-524)

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.
-462.2901	-426.0714	185.7995	-90.1150	-131.9032	-0.2119

Interactive mode: IFIE and PIEDA for fragment #1(A:188:CYS)

Summations of interaction energy for fragment #1(A:188:CYS)

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.
-25.52	-11.752	11.103	-10.377	-14.494	-0.003

Interaction energy analysis for fragmet #1(A:188:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.035

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	190	GLY	0	0.038	0.004	3.230	-2.778	0.418	0.720	-1.727	-2.189	0.005
4	A	191	PRO	0	-0.013	-0.008	3.123	-0.422	0.403	3.505	-1.639	-2.691	-0.019
5	A	192	THR	0	0.011	0.015	2.836	-6.500	-1.749	3.184	-3.267	-4.668	-0.008
6	A	193	THR	0	0.002	-0.009	2.120	-13.067	-11.909	3.310	-2.067	-2.401	0.028
7	A	194	ILE	0	-0.007	-0.001	3.168	0.242	1.213	0.401	-0.358	-1.014	0.000
413	A	604	VAL	0	0.016	0.022	3.615	-2.498	0.369	-0.017	-1.319	-1.531	-0.009
8	A	195	ARG	1	0.912	0.951	5.871	-0.194	-0.194	0.000	0.000	0.000	0.000
9	A	196	GLY	0	0.069	0.021	7.766	-0.373	-0.373	0.000	0.000	0.000	0.000
10	A	197	GLN	0	-0.128	-0.064	11.088	-0.200	-0.200	0.000	0.000	0.000	0.000
11	A	198	PHE	0	0.058	0.022	13.445	0.030	0.030	0.000	0.000	0.000	0.000
12	A	199	SER	0	-0.022	-0.023	17.151	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	200	ASN	0	0.054	0.022	19.912	0.050	0.050	0.000	0.000	0.000	0.000
14	A	201	MET	0	-0.071	-0.023	20.699	0.016	0.016	0.000	0.000	0.000	0.000
15	A	202	SER	0	0.005	0.003	24.116	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	203	LEU	0	-0.017	-0.005	26.790	0.005	0.005	0.000	0.000	0.000	0.000
17	A	204	SER	0	-0.022	-0.036	28.778	0.004	0.004	0.000	0.000	0.000	0.000
18	A	205	LEU	0	0.025	0.016	30.536	0.006	0.006	0.000	0.000	0.000	0.000
19	A	206	LEU	0	0.023	0.018	29.686	0.012	0.012	0.000	0.000	0.000	0.000
20	A	207	ASP	-1	-0.859	-0.950	26.423	-0.149	-0.149	0.000	0.000	0.000	0.000
21	A	208	LEU	0	-0.044	-0.017	29.753	0.006	0.006	0.000	0.000	0.000	0.000
22	A	209	TYR	0	0.019	-0.010	32.761	0.012	0.012	0.000	0.000	0.000	0.000
23	A	210	LEU	0	0.074	0.043	29.335	0.009	0.009	0.000	0.000	0.000	0.000
24	A	211	GLY	0	0.023	0.035	31.288	0.012	0.012	0.000	0.000	0.000	0.000
25	A	212	ARG	1	0.800	0.894	31.949	0.082	0.082	0.000	0.000	0.000	0.000
26	A	213	GLY	0	-0.035	-0.005	34.724	0.006	0.006	0.000	0.000	0.000	0.000
27	A	214	TYR	0	-0.086	-0.048	35.922	0.002	0.002	0.000	0.000	0.000	0.000
28	A	215	ASN	0	0.035	0.006	36.874	0.006	0.006	0.000	0.000	0.000	0.000
29	A	216	VAL	0	-0.040	-0.020	34.078	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	217	SER	0	0.018	-0.004	35.432	0.013	0.013	0.000	0.000	0.000	0.000
31	A	218	SER	0	0.043	0.021	35.940	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	219	ILE	0	-0.046	-0.025	30.593	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	220	VAL	0	0.040	0.033	31.281	0.011	0.011	0.000	0.000	0.000	0.000
34	A	221	THR	0	-0.061	-0.099	26.905	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	222	MET	0	0.011	0.014	26.075	0.022	0.022	0.000	0.000	0.000	0.000
36	A	223	THR	0	-0.001	0.002	21.734	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	224	SER	0	0.032	-0.008	24.832	0.012	0.012	0.000	0.000	0.000	0.000
38	A	225	GLN	0	0.086	0.044	24.454	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	226	GLY	0	-0.030	-0.005	23.172	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	227	MET	0	-0.108	-0.036	24.218	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	228	TYR	0	-0.019	-0.060	25.775	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	229	GLY	0	0.013	0.000	27.594	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	230	GLY	0	0.033	0.008	29.994	0.008	0.008	0.000	0.000	0.000	0.000
44	A	231	THR	0	-0.062	-0.017	32.266	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	232	TYR	0	-0.014	-0.015	33.718	0.009	0.009	0.000	0.000	0.000	0.000
46	A	233	LEU	0	0.046	0.039	36.475	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	234	VAL	0	-0.017	0.003	37.752	0.001	0.001	0.000	0.000	0.000	0.000
48	A	235	GLU	-1	-0.817	-0.898	40.159	0.013	0.013	0.000	0.000	0.000	0.000
49	A	236	LYS	1	0.818	0.865	42.397	0.047	0.047	0.000	0.000	0.000	0.000
50	A	237	PRO	0	0.001	-0.002	44.135	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	238	ASN	0	-0.038	-0.015	46.597	0.001	0.001	0.000	0.000	0.000	0.000
52	A	239	LEU	0	0.099	0.040	48.333	0.000	0.000	0.000	0.000	0.000	0.000
53	A	240	SER	0	-0.097	-0.049	51.683	0.003	0.003	0.000	0.000	0.000	0.000
54	A	241	SER	0	-0.002	-0.004	49.831	0.000	0.000	0.000	0.000	0.000	0.000
55	A	242	LYS	1	0.917	1.010	49.879	0.001	0.001	0.000	0.000	0.000	0.000
56	A	243	ARG	1	1.102	1.050	48.561	0.001	0.001	0.000	0.000	0.000	0.000
57	A	244	SER	0	0.381	0.490	46.488	0.003	0.003	0.000	0.000	0.000	0.000
58	A	245	DGL	0	-1.164	-1.259	49.064	0.012	0.012	0.000	0.000	0.000	0.000
59	A	246	LEU	-1	-0.252	-0.325	54.676	0.016	0.016	0.000	0.000	0.000	0.000
60	A	247	SER	0	-0.038	0.002	53.846	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	248	GLN	0	0.014	-0.012	52.343	0.002	0.002	0.000	0.000	0.000	0.000
62	A	249	LEU	0	0.012	0.039	47.417	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	250	SER	0	-0.046	-0.034	47.264	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	251	MET	0	0.076	0.054	41.804	0.003	0.003	0.000	0.000	0.000	0.000
65	A	252	TYR	0	-0.042	-0.013	43.200	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	253	ARG	1	0.922	0.969	38.346	0.017	0.017	0.000	0.000	0.000	0.000
67	A	254	VAL	0	-0.059	-0.031	37.098	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	255	PHE	0	0.010	-0.005	37.046	0.004	0.004	0.000	0.000	0.000	0.000
69	A	256	GLU	-1	-0.715	-0.797	31.566	-0.147	-0.147	0.000	0.000	0.000	0.000
70	A	257	VAL	0	0.010	0.004	31.945	0.001	0.001	0.000	0.000	0.000	0.000
71	A	258	GLY	0	0.023	0.008	30.603	0.001	0.001	0.000	0.000	0.000	0.000
72	A	259	VAL	0	-0.075	-0.037	26.181	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	260	ILE	0	-0.001	0.023	20.750	0.010	0.010	0.000	0.000	0.000	0.000
74	A	261	ARG	1	0.911	0.939	23.605	0.311	0.311	0.000	0.000	0.000	0.000
75	A	262	ASN	0	0.082	0.023	19.921	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	263	PRO	0	-0.076	-0.029	22.114	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	264	GLY	0	0.031	0.024	21.067	0.014	0.014	0.000	0.000	0.000	0.000
78	A	265	LEU	0	-0.013	-0.019	21.140	0.014	0.014	0.000	0.000	0.000	0.000
79	A	266	GLY	0	0.004	0.011	16.930	0.008	0.008	0.000	0.000	0.000	0.000
80	A	267	ALA	0	0.010	-0.011	16.166	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	268	PRO	0	-0.019	0.012	16.716	0.039	0.039	0.000	0.000	0.000	0.000
82	A	269	VAL	0	0.000	-0.003	19.684	0.055	0.055	0.000	0.000	0.000	0.000
83	A	270	PHE	0	-0.004	0.018	21.714	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	271	HIS	0	0.017	0.000	25.766	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	272	MET	0	0.009	0.010	29.085	0.001	0.001	0.000	0.000	0.000	0.000
86	A	273	THR	0	-0.129	-0.102	31.787	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	274	ASN	0	-0.053	-0.030	34.435	0.010	0.010	0.000	0.000	0.000	0.000
88	A	275	TYR	0	-0.024	-0.029	36.081	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	276	LEU	0	0.003	0.030	38.321	0.001	0.001	0.000	0.000	0.000	0.000
90	A	277	GLU	-1	-0.810	-0.882	40.455	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	278	GLN	0	0.039	-0.014	42.754	0.003	0.003	0.000	0.000	0.000	0.000
92	A	279	PRO	0	-0.027	0.025	45.256	0.003	0.003	0.000	0.000	0.000	0.000
93	A	280	VAL	0	-0.009	0.010	44.322	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	281	SER	0	-0.018	-0.025	47.671	0.000	0.000	0.000	0.000	0.000	0.000
95	A	282	ASN	0	-0.014	-0.024	47.463	0.005	0.005	0.000	0.000	0.000	0.000
96	A	283	ASP	-1	-0.879	-0.958	42.625	0.026	0.026	0.000	0.000	0.000	0.000
97	A	284	LEU	0	0.010	0.006	42.822	0.004	0.004	0.000	0.000	0.000	0.000
98	A	285	SER	0	-0.031	0.010	43.815	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	286	ASN	0	0.040	0.015	37.530	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	287	CYS	0	-0.100	-0.071	37.820	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	288	MET	0	0.024	0.042	36.093	0.006	0.006	0.000	0.000	0.000	0.000
102	A	289	VAL	0	0.002	-0.011	32.250	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	290	ALA	0	0.027	0.035	32.702	0.005	0.005	0.000	0.000	0.000	0.000
104	A	291	LEU	0	0.020	0.020	28.165	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	292	GLY	0	0.023	0.003	30.893	0.004	0.004	0.000	0.000	0.000	0.000
106	A	293	GLU	-1	-0.798	-0.890	31.857	-0.140	-0.140	0.000	0.000	0.000	0.000
107	A	294	LEU	0	-0.038	-0.020	32.378	0.011	0.011	0.000	0.000	0.000	0.000
108	A	295	LYS	1	0.900	0.946	33.890	0.146	0.146	0.000	0.000	0.000	0.000
109	A	296	LEU	0	0.022	0.007	33.689	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	297	ALA	0	-0.036	-0.008	35.233	0.004	0.004	0.000	0.000	0.000	0.000
111	A	298	ALA	0	0.018	-0.001	36.733	0.004	0.004	0.000	0.000	0.000	0.000
112	A	299	LEU	0	0.027	0.021	38.638	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	301	HIS	0	0.030	-0.016	42.476	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	302	GLY	0	-0.021	0.001	44.015	0.002	0.002	0.000	0.000	0.000	0.000
115	A	303	GLU	-1	-0.853	-0.917	45.540	0.054	0.054	0.000	0.000	0.000	0.000
116	A	304	ASP	-1	-0.855	-0.935	41.107	0.052	0.052	0.000	0.000	0.000	0.000
117	A	305	SER	0	-0.107	-0.061	44.144	0.003	0.003	0.000	0.000	0.000	0.000
118	A	306	ILE	0	0.002	0.013	45.482	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	307	THR	0	-0.010	-0.018	48.268	0.005	0.005	0.000	0.000	0.000	0.000
120	A	308	ILE	0	-0.013	0.009	48.352	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	309	PRO	0	-0.028	-0.003	52.300	0.003	0.003	0.000	0.000	0.000	0.000
122	A	310	TYR	0	0.059	0.022	56.052	0.000	0.000	0.000	0.000	0.000	0.000
123	A	311	GLN	0	0.007	-0.004	58.943	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	312	GLY	0	-0.014	0.003	62.108	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	313	SER	0	-0.017	-0.021	59.738	0.001	0.001	0.000	0.000	0.000	0.000
126	A	314	GLY	0	-0.018	-0.007	61.311	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	315	LYS	1	0.886	0.929	58.182	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	316	GLY	0	0.059	0.050	54.915	0.002	0.002	0.000	0.000	0.000	0.000
129	A	317	VAL	0	0.009	0.011	50.491	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	318	SER	0	-0.024	-0.023	50.025	0.002	0.002	0.000	0.000	0.000	0.000
131	A	319	PHE	0	0.019	0.025	43.465	0.003	0.003	0.000	0.000	0.000	0.000
132	A	320	GLN	0	-0.020	-0.009	45.109	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	321	LEU	0	-0.037	-0.017	41.546	0.000	0.000	0.000	0.000	0.000	0.000
134	A	322	VAL	0	-0.001	0.003	40.782	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	323	LYS	1	0.930	0.977	40.010	0.099	0.099	0.000	0.000	0.000	0.000
136	A	324	LEU	0	0.014	-0.002	37.497	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	325	GLY	0	0.018	0.028	37.211	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	326	VAL	0	-0.027	-0.013	31.245	0.001	0.001	0.000	0.000	0.000	0.000
139	A	327	TRP	0	-0.018	0.002	32.095	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	328	LYS	1	1.025	1.029	37.170	0.129	0.129	0.000	0.000	0.000	0.000
141	A	329	SER	0	-0.035	-0.026	40.428	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	330	PRO	0	-0.016	-0.012	43.263	0.004	0.004	0.000	0.000	0.000	0.000
143	A	331	THR	0	-0.011	-0.001	42.515	0.006	0.006	0.000	0.000	0.000	0.000
144	A	332	ASP	-1	-0.818	-0.904	41.315	-0.120	-0.120	0.000	0.000	0.000	0.000
145	A	333	MET	0	-0.039	-0.011	43.780	0.005	0.005	0.000	0.000	0.000	0.000
146	A	334	GLN	0	0.004	-0.021	44.654	0.003	0.003	0.000	0.000	0.000	0.000
147	A	335	SER	0	-0.027	-0.010	46.738	0.003	0.003	0.000	0.000	0.000	0.000
148	A	336	TRP	0	0.058	0.039	47.723	0.003	0.003	0.000	0.000	0.000	0.000
149	A	337	VAL	0	-0.003	0.004	45.893	0.002	0.002	0.000	0.000	0.000	0.000
150	A	338	PRO	0	0.051	0.008	48.986	0.004	0.004	0.000	0.000	0.000	0.000
151	A	339	LEU	0	0.017	0.010	46.145	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	340	SER	0	-0.073	-0.031	48.719	0.001	0.001	0.000	0.000	0.000	0.000
153	A	341	THR	0	0.009	0.008	50.245	0.003	0.003	0.000	0.000	0.000	0.000
154	A	342	ASP	-1	-0.968	-0.988	51.237	0.005	0.005	0.000	0.000	0.000	0.000
155	A	343	ASP	-1	-0.739	-0.891	50.614	0.032	0.032	0.000	0.000	0.000	0.000
156	A	344	PRO	0	-0.065	-0.005	52.788	0.003	0.003	0.000	0.000	0.000	0.000
157	A	345	VAL	0	-0.083	-0.033	50.160	0.004	0.004	0.000	0.000	0.000	0.000
158	A	346	ILE	0	-0.053	-0.041	47.124	0.007	0.007	0.000	0.000	0.000	0.000
159	A	347	ASP	-1	-0.851	-0.929	49.764	0.053	0.053	0.000	0.000	0.000	0.000
160	A	348	ARG	1	0.864	0.934	47.701	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	349	LEU	0	-0.012	-0.001	43.691	0.004	0.004	0.000	0.000	0.000	0.000
162	A	350	TYR	0	0.008	-0.010	42.227	0.001	0.001	0.000	0.000	0.000	0.000
163	A	351	LEU	0	-0.013	-0.020	39.747	0.006	0.006	0.000	0.000	0.000	0.000
164	A	352	SER	0	0.102	0.043	35.799	0.004	0.004	0.000	0.000	0.000	0.000
165	A	353	SER	0	0.010	0.023	31.766	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	354	HIS	0	-0.018	-0.009	33.265	0.008	0.008	0.000	0.000	0.000	0.000
167	A	355	ARG	1	0.894	0.969	26.169	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	356	GLY	0	0.028	0.001	31.170	0.009	0.009	0.000	0.000	0.000	0.000
169	A	357	VAL	0	-0.064	-0.030	29.915	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	358	ILE	0	-0.043	-0.029	32.426	0.013	0.013	0.000	0.000	0.000	0.000
171	A	359	ALA	0	-0.087	-0.048	33.542	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	360	ASP	-1	-0.954	-0.994	35.223	-0.086	-0.086	0.000	0.000	0.000	0.000
173	A	361	ASN	0	-0.045	-0.030	38.392	0.012	0.012	0.000	0.000	0.000	0.000
174	A	362	GLN	0	0.055	0.025	38.602	0.018	0.018	0.000	0.000	0.000	0.000
175	A	363	ALA	0	-0.020	-0.003	37.051	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	364	LYS	1	0.885	0.950	35.756	0.068	0.068	0.000	0.000	0.000	0.000
177	A	365	TRP	0	0.024	-0.003	34.951	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	366	ALA	0	-0.002	-0.004	34.675	0.001	0.001	0.000	0.000	0.000	0.000
179	A	367	VAL	0	0.036	0.024	35.864	0.004	0.004	0.000	0.000	0.000	0.000
180	A	368	PRO	0	0.000	-0.012	37.378	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	369	THR	0	0.018	0.005	40.239	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	370	THR	0	-0.009	0.012	43.800	0.005	0.005	0.000	0.000	0.000	0.000
183	A	371	ARG	1	0.888	0.945	45.351	-0.062	-0.062	0.000	0.000	0.000	0.000
184	A	372	THR	0	0.043	0.039	48.789	0.004	0.004	0.000	0.000	0.000	0.000
185	A	373	ASP	-1	-0.846	-0.925	49.397	0.063	0.063	0.000	0.000	0.000	0.000
186	A	374	ASP	-1	-0.680	-0.831	47.103	0.086	0.086	0.000	0.000	0.000	0.000
187	A	375	LYS	1	0.978	0.982	48.257	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	376	LEU	0	-0.096	-0.062	49.920	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	377	ARG	1	0.867	0.938	45.934	-0.069	-0.069	0.000	0.000	0.000	0.000
190	A	378	MET	0	-0.029	-0.001	40.708	0.003	0.003	0.000	0.000	0.000	0.000
191	A	379	GLU	-1	-0.838	-0.934	45.213	0.115	0.115	0.000	0.000	0.000	0.000
192	A	380	THR	0	-0.012	-0.001	46.048	0.004	0.004	0.000	0.000	0.000	0.000
193	A	381	CYS	0	-0.006	0.019	37.925	0.009	0.009	0.000	0.000	0.000	0.000
194	A	382	PHE	0	0.003	-0.022	42.112	0.010	0.010	0.000	0.000	0.000	0.000
195	A	383	GLN	0	0.019	0.021	42.639	0.018	0.018	0.000	0.000	0.000	0.000
196	A	384	GLN	0	-0.008	-0.011	42.309	0.013	0.013	0.000	0.000	0.000	0.000
197	A	385	ALA	0	0.054	0.034	38.247	0.009	0.009	0.000	0.000	0.000	0.000
198	A	386	CYS	0	-0.207	-0.096	39.223	0.001	0.001	0.000	0.000	0.000	0.000
199	A	387	LYS	1	0.956	0.974	41.661	-0.148	-0.148	0.000	0.000	0.000	0.000
200	A	388	GLY	0	-0.036	-0.008	39.325	0.001	0.001	0.000	0.000	0.000	0.000
201	A	389	LYS	1	0.872	0.935	30.809	-0.319	-0.319	0.000	0.000	0.000	0.000
202	A	390	ILE	0	-0.069	-0.014	35.192	0.011	0.011	0.000	0.000	0.000	0.000
203	A	391	GLN	0	0.040	0.018	37.459	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	392	ALA	0	0.082	0.014	38.885	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	393	LEU	0	-0.076	-0.019	35.361	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	395	GLU	-1	-0.846	-0.929	42.490	0.184	0.184	0.000	0.000	0.000	0.000
207	A	396	ASN	0	-0.058	-0.017	43.789	0.003	0.003	0.000	0.000	0.000	0.000
208	A	397	PRO	0	0.010	-0.006	42.427	0.005	0.005	0.000	0.000	0.000	0.000
209	A	398	GLU	-1	-0.885	-0.939	38.327	0.200	0.200	0.000	0.000	0.000	0.000
210	A	399	TRP	0	-0.033	-0.011	39.681	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	400	ALA	0	0.009	-0.004	42.199	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	401	PRO	0	0.007	0.011	43.405	0.001	0.001	0.000	0.000	0.000	0.000
213	A	402	LEU	0	0.051	0.020	40.813	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	403	LYS	1	0.897	0.960	44.822	-0.122	-0.122	0.000	0.000	0.000	0.000
215	A	404	ASP	-1	-0.950	-0.971	47.966	0.079	0.079	0.000	0.000	0.000	0.000
216	A	405	ASN	0	-0.062	-0.021	49.029	0.000	0.000	0.000	0.000	0.000	0.000
217	A	406	ARG	1	0.802	0.885	48.042	-0.076	-0.076	0.000	0.000	0.000	0.000
218	A	407	ILE	0	-0.032	-0.002	43.388	0.008	0.008	0.000	0.000	0.000	0.000
219	A	408	PRO	0	-0.031	-0.034	41.290	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	409	SER	0	-0.041	-0.024	41.607	0.001	0.001	0.000	0.000	0.000	0.000
221	A	410	TYR	0	-0.003	-0.009	34.812	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	411	GLY	0	0.046	0.029	39.645	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	412	VAL	0	-0.048	-0.047	38.435	0.001	0.001	0.000	0.000	0.000	0.000
224	A	413	LEU	0	0.030	0.027	40.084	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	414	SER	0	-0.041	-0.027	40.007	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	415	VAL	0	0.015	0.012	41.417	0.003	0.003	0.000	0.000	0.000	0.000
227	A	416	ASP	-1	-0.879	-0.931	41.934	-0.072	-0.072	0.000	0.000	0.000	0.000
228	A	417	LEU	0	-0.051	-0.029	39.344	0.002	0.002	0.000	0.000	0.000	0.000
229	A	418	SER	0	0.019	0.004	43.808	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	419	LEU	0	-0.083	-0.045	45.286	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	420	THR	0	0.013	0.015	48.569	0.001	0.001	0.000	0.000	0.000	0.000
232	A	421	VAL	0	-0.005	0.001	48.222	0.004	0.004	0.000	0.000	0.000	0.000
233	A	422	GLU	-1	-0.956	-0.978	51.051	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	423	LEU	0	-0.053	-0.031	46.564	0.003	0.003	0.000	0.000	0.000	0.000
235	A	424	LYS	1	0.977	0.989	48.024	0.021	0.021	0.000	0.000	0.000	0.000
236	A	425	ILE	0	0.001	0.002	43.561	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	426	LYS	1	0.957	0.954	45.595	0.031	0.031	0.000	0.000	0.000	0.000
238	A	427	ILE	0	0.017	0.018	43.885	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	428	ALA	0	0.037	0.033	43.120	0.000	0.000	0.000	0.000	0.000	0.000
240	A	429	SER	0	0.017	-0.007	42.889	0.004	0.004	0.000	0.000	0.000	0.000
241	A	430	GLY	0	-0.025	-0.037	41.904	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	431	PHE	0	0.019	0.005	41.170	0.003	0.003	0.000	0.000	0.000	0.000
243	A	432	GLY	0	0.031	0.002	37.311	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	433	PRO	0	-0.071	-0.025	33.050	0.000	0.000	0.000	0.000	0.000	0.000
245	A	434	LEU	0	0.050	0.026	35.874	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	435	ILE	0	0.012	0.024	36.325	0.013	0.013	0.000	0.000	0.000	0.000
247	A	436	THR	0	0.000	-0.024	36.101	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	437	HIS	0	0.031	0.018	32.002	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	438	GLY	0	0.040	0.027	36.217	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	439	SER	0	-0.018	-0.026	32.139	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	440	GLY	0	-0.018	-0.017	32.572	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	441	MET	0	-0.092	-0.036	32.184	0.014	0.014	0.000	0.000	0.000	0.000
253	A	442	ASP	-1	-0.834	-0.903	28.350	0.051	0.051	0.000	0.000	0.000	0.000
254	A	443	LEU	0	-0.020	-0.005	30.116	0.010	0.010	0.000	0.000	0.000	0.000
255	A	444	TYR	0	0.009	0.007	25.122	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	445	LYS	1	0.975	0.976	27.046	0.198	0.198	0.000	0.000	0.000	0.000
257	A	446	SER	0	-0.032	-0.022	25.854	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	447	ASN	0	-0.035	-0.035	21.591	-0.045	-0.045	0.000	0.000	0.000	0.000
259	A	448	HIS	0	0.007	0.016	25.835	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	449	ASN	0	0.004	-0.011	28.994	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	450	ASN	0	-0.030	-0.019	32.109	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	451	VAL	0	-0.008	0.004	30.123	0.008	0.008	0.000	0.000	0.000	0.000
263	A	452	TYR	0	-0.016	0.008	30.396	-0.023	-0.023	0.000	0.000	0.000	0.000
264	A	453	TRP	0	0.023	0.022	23.796	0.027	0.027	0.000	0.000	0.000	0.000
265	A	454	LEU	0	-0.013	-0.012	28.560	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	455	THR	0	-0.012	-0.026	25.732	0.016	0.016	0.000	0.000	0.000	0.000
267	A	456	ILE	0	-0.011	-0.007	28.836	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	457	PRO	0	0.030	0.029	27.492	0.028	0.028	0.000	0.000	0.000	0.000
269	A	458	PRO	0	0.032	0.014	24.843	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	459	MET	0	-0.025	0.026	28.046	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	460	LYS	1	0.954	0.961	29.441	-0.214	-0.214	0.000	0.000	0.000	0.000
272	A	461	ASN	0	-0.033	-0.030	27.708	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	462	LEU	0	-0.003	-0.008	28.724	0.014	0.014	0.000	0.000	0.000	0.000
274	A	463	ALA	0	0.035	0.004	29.222	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	464	LEU	0	-0.011	0.010	22.345	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	465	GLY	0	0.007	-0.003	25.885	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	466	VAL	0	-0.051	-0.028	27.125	0.021	0.021	0.000	0.000	0.000	0.000
278	A	467	ILE	0	0.005	0.001	22.664	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	468	ASN	0	0.067	0.020	26.949	0.028	0.028	0.000	0.000	0.000	0.000
280	A	469	THR	0	-0.021	-0.015	28.257	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	470	LEU	0	-0.006	-0.001	30.718	0.005	0.005	0.000	0.000	0.000	0.000
282	A	471	GLU	-1	-0.870	-0.944	33.509	0.035	0.035	0.000	0.000	0.000	0.000
283	A	472	TRP	0	0.020	-0.001	35.852	0.009	0.009	0.000	0.000	0.000	0.000
284	A	473	ILE	0	0.012	0.030	38.138	0.001	0.001	0.000	0.000	0.000	0.000
285	A	474	PRO	0	-0.032	-0.021	38.645	0.003	0.003	0.000	0.000	0.000	0.000
286	A	475	ARG	1	0.956	0.999	40.933	-0.046	-0.046	0.000	0.000	0.000	0.000
287	A	476	PHE	0	0.042	0.041	39.623	0.001	0.001	0.000	0.000	0.000	0.000
288	A	477	LYS	1	0.799	0.885	36.792	-0.073	-0.073	0.000	0.000	0.000	0.000
289	A	478	VAL	0	0.103	0.074	34.270	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	479	SER	0	-0.049	-0.024	32.399	0.006	0.006	0.000	0.000	0.000	0.000
291	A	480	PRO	0	-0.008	0.002	30.495	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	481	TYR	0	-0.016	-0.019	22.258	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	482	LEU	0	0.037	0.018	21.675	0.024	0.024	0.000	0.000	0.000	0.000
294	A	483	PHE	0	0.018	0.013	21.009	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	484	THR	0	-0.019	0.029	26.132	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	485	VAL	0	-0.016	0.000	28.470	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	486	PRO	0	0.044	-0.001	30.350	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	487	ILE	0	-0.038	-0.008	33.563	0.014	0.014	0.000	0.000	0.000	0.000
299	A	488	LYS	1	0.915	0.952	36.551	-0.220	-0.220	0.000	0.000	0.000	0.000
300	A	489	GLU	-1	-0.980	-0.993	37.997	0.165	0.165	0.000	0.000	0.000	0.000
301	A	490	ALA	0	0.070	0.029	40.806	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	491	GLY	0	0.014	0.003	42.053	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	492	GLY	0	-0.036	0.016	38.233	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	493	ASP	-1	-0.979	-1.010	37.041	0.127	0.127	0.000	0.000	0.000	0.000
305	A	495	HIS	0	0.048	0.015	33.554	0.022	0.022	0.000	0.000	0.000	0.000
306	A	496	ALA	0	0.021	0.003	33.992	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	497	PRO	0	0.026	0.025	31.405	0.016	0.016	0.000	0.000	0.000	0.000
308	A	498	THR	0	-0.062	-0.075	26.723	0.003	0.003	0.000	0.000	0.000	0.000
309	A	499	TYR	0	0.000	-0.005	29.532	0.014	0.014	0.000	0.000	0.000	0.000
310	A	500	LEU	0	-0.044	-0.027	26.870	0.016	0.016	0.000	0.000	0.000	0.000
311	A	501	PRO	0	0.092	0.050	29.867	0.023	0.023	0.000	0.000	0.000	0.000
312	A	502	ALA	0	-0.076	-0.045	29.568	0.003	0.003	0.000	0.000	0.000	0.000
313	A	503	GLU	-1	-0.913	-0.950	25.086	0.634	0.634	0.000	0.000	0.000	0.000
314	A	504	VAL	0	0.005	0.017	28.357	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	505	ASP	-1	-0.799	-0.913	24.346	0.612	0.612	0.000	0.000	0.000	0.000
316	A	506	GLY	0	-0.001	0.010	27.508	-0.029	-0.029	0.000	0.000	0.000	0.000
317	A	507	ASP	-1	-0.906	-0.965	25.531	0.474	0.474	0.000	0.000	0.000	0.000
318	A	508	VAL	0	-0.014	0.016	23.652	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	509	LYS	1	0.882	0.946	26.218	-0.368	-0.368	0.000	0.000	0.000	0.000
320	A	510	LEU	0	0.017	-0.008	27.316	-0.023	-0.023	0.000	0.000	0.000	0.000
321	A	511	SER	0	0.001	0.014	24.516	0.018	0.018	0.000	0.000	0.000	0.000
322	A	512	SER	0	-0.020	-0.005	23.241	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	513	ASN	0	0.022	0.026	24.774	0.019	0.019	0.000	0.000	0.000	0.000
324	A	514	LEU	0	0.036	0.011	22.593	0.023	0.023	0.000	0.000	0.000	0.000
325	A	515	VAL	0	0.000	0.003	20.040	-0.033	-0.033	0.000	0.000	0.000	0.000
326	A	516	ILE	0	-0.011	-0.012	21.017	0.043	0.043	0.000	0.000	0.000	0.000
327	A	517	LEU	0	-0.053	-0.026	15.087	-0.061	-0.061	0.000	0.000	0.000	0.000
328	A	518	PRO	0	-0.013	-0.020	19.079	0.016	0.016	0.000	0.000	0.000	0.000
329	A	519	GLY	0	0.039	0.025	18.313	-0.060	-0.060	0.000	0.000	0.000	0.000
330	A	520	GLN	0	-0.021	-0.005	17.132	-0.035	-0.035	0.000	0.000	0.000	0.000
331	A	521	ASP	-1	-0.882	-0.944	14.975	0.044	0.044	0.000	0.000	0.000	0.000
332	A	522	LEU	0	-0.037	-0.007	17.666	-0.037	-0.037	0.000	0.000	0.000	0.000
333	A	523	GLN	0	0.006	0.000	14.655	0.116	0.116	0.000	0.000	0.000	0.000
334	A	524	TYR	0	0.007	-0.002	17.466	-0.075	-0.075	0.000	0.000	0.000	0.000
335	A	525	VAL	0	0.003	-0.002	16.174	0.084	0.084	0.000	0.000	0.000	0.000
336	A	526	LEU	0	0.024	0.007	18.143	-0.043	-0.043	0.000	0.000	0.000	0.000
337	A	527	ALA	0	0.004	0.000	19.052	0.082	0.082	0.000	0.000	0.000	0.000
338	A	528	THR	0	0.024	0.012	20.704	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	529	TYR	0	-0.020	-0.011	22.063	0.012	0.012	0.000	0.000	0.000	0.000
340	A	530	ASP	-1	-0.814	-0.902	21.612	0.663	0.663	0.000	0.000	0.000	0.000
341	A	531	THR	0	-0.031	-0.039	23.753	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	532	SER	0	-0.101	-0.069	22.206	0.022	0.022	0.000	0.000	0.000	0.000
343	A	533	ARG	1	0.744	0.854	16.375	-0.917	-0.917	0.000	0.000	0.000	0.000
344	A	534	VAL	0	0.032	0.014	22.801	-0.043	-0.043	0.000	0.000	0.000	0.000
345	A	535	GLU	-1	-0.884	-0.940	22.753	0.323	0.323	0.000	0.000	0.000	0.000
346	A	536	HIS	0	0.030	0.024	23.340	0.034	0.034	0.000	0.000	0.000	0.000
347	A	537	ALA	0	0.020	0.006	19.675	-0.024	-0.024	0.000	0.000	0.000	0.000
348	A	538	VAL	0	0.020	0.023	19.815	0.007	0.007	0.000	0.000	0.000	0.000
349	A	539	VAL	0	-0.037	-0.026	16.066	0.035	0.035	0.000	0.000	0.000	0.000
350	A	540	TYR	0	-0.010	-0.008	15.011	-0.077	-0.077	0.000	0.000	0.000	0.000
351	A	541	TYR	0	0.013	0.006	14.903	0.163	0.163	0.000	0.000	0.000	0.000
352	A	542	VAL	0	-0.033	-0.019	12.033	-0.184	-0.184	0.000	0.000	0.000	0.000
353	A	543	TYR	0	0.024	0.014	13.283	0.259	0.259	0.000	0.000	0.000	0.000
354	A	544	SER	0	-0.021	-0.036	11.392	-0.244	-0.244	0.000	0.000	0.000	0.000
355	A	545	PRO	0	0.025	0.012	12.188	0.136	0.136	0.000	0.000	0.000	0.000
356	A	546	SER	0	0.035	0.045	10.501	0.133	0.133	0.000	0.000	0.000	0.000
357	A	547	ARG	1	0.871	0.935	7.180	-0.246	-0.246	0.000	0.000	0.000	0.000
358	A	548	SER	0	0.094	0.035	7.342	0.291	0.291	0.000	0.000	0.000	0.000
359	A	549	PHE	0	-0.046	0.009	7.453	-0.171	-0.171	0.000	0.000	0.000	0.000
360	A	550	SER	0	0.014	-0.026	8.433	-0.377	-0.377	0.000	0.000	0.000	0.000
361	A	551	TYR	0	-0.056	-0.018	8.647	0.454	0.454	0.000	0.000	0.000	0.000
362	A	552	PHE	0	0.050	0.016	10.750	-0.327	-0.327	0.000	0.000	0.000	0.000
363	A	553	TYR	0	-0.067	-0.039	10.255	0.181	0.181	0.000	0.000	0.000	0.000
364	A	554	PRO	0	-0.015	0.004	12.982	-0.190	-0.190	0.000	0.000	0.000	0.000
365	A	555	PHE	0	0.007	0.009	15.973	-0.030	-0.030	0.000	0.000	0.000	0.000
366	A	556	ARG	1	0.829	0.900	17.673	-0.528	-0.528	0.000	0.000	0.000	0.000
367	A	557	LEU	0	-0.033	-0.011	20.642	-0.051	-0.051	0.000	0.000	0.000	0.000
368	A	558	PRO	0	-0.032	-0.002	24.103	0.018	0.018	0.000	0.000	0.000	0.000
369	A	559	ILE	0	0.042	0.015	26.549	0.005	0.005	0.000	0.000	0.000	0.000
370	A	560	LYS	1	0.946	0.966	27.953	-0.259	-0.259	0.000	0.000	0.000	0.000
371	A	561	GLY	0	0.083	0.040	30.261	-0.022	-0.022	0.000	0.000	0.000	0.000
372	A	562	VAL	0	-0.102	-0.063	31.636	0.027	0.027	0.000	0.000	0.000	0.000
373	A	563	PRO	0	-0.043	-0.004	29.112	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	564	ILE	0	0.033	0.003	31.306	0.010	0.010	0.000	0.000	0.000	0.000
375	A	565	GLU	-1	-0.932	-0.964	30.887	0.075	0.075	0.000	0.000	0.000	0.000
376	A	566	LEU	0	0.001	0.002	23.826	0.003	0.003	0.000	0.000	0.000	0.000
377	A	567	GLN	0	-0.011	-0.004	26.706	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	568	VAL	0	0.002	-0.008	20.321	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	569	GLU	-1	-0.801	-0.848	21.975	-0.125	-0.125	0.000	0.000	0.000	0.000
380	A	570	CYS	0	-0.066	-0.032	15.149	0.065	0.065	0.000	0.000	0.000	0.000
381	A	571	PHE	0	0.013	-0.001	17.086	0.006	0.006	0.000	0.000	0.000	0.000
382	A	572	THR	0	0.010	0.015	12.312	0.009	0.009	0.000	0.000	0.000	0.000
383	A	573	TRP	0	-0.024	-0.018	13.645	0.055	0.055	0.000	0.000	0.000	0.000
384	A	574	ASP	-1	-0.931	-0.969	13.525	-1.750	-1.750	0.000	0.000	0.000	0.000
385	A	575	GLN	0	-0.018	-0.009	8.962	-0.887	-0.887	0.000	0.000	0.000	0.000
386	A	576	LYS	1	0.964	0.992	7.779	1.397	1.397	0.000	0.000	0.000	0.000
387	A	577	LEU	0	-0.007	-0.005	9.928	0.196	0.196	0.000	0.000	0.000	0.000
388	A	578	TRP	0	0.022	0.001	12.316	0.148	0.148	0.000	0.000	0.000	0.000
389	A	580	ARG	1	0.974	1.013	17.721	0.164	0.164	0.000	0.000	0.000	0.000
390	A	581	HIS	0	0.009	0.002	21.027	0.013	0.013	0.000	0.000	0.000	0.000
391	A	582	PHE	0	0.008	-0.012	23.165	-0.015	-0.015	0.000	0.000	0.000	0.000
392	A	583	CYS	0	-0.052	-0.033	26.580	0.028	0.028	0.000	0.000	0.000	0.000
393	A	584	VAL	0	0.057	0.072	28.509	-0.013	-0.013	0.000	0.000	0.000	0.000
394	A	585	LEU	0	-0.048	-0.035	29.282	0.021	0.021	0.000	0.000	0.000	0.000
395	A	586	ALA	0	0.079	0.026	32.983	-0.014	-0.014	0.000	0.000	0.000	0.000
396	A	587	ASP	-1	-0.893	-0.938	34.584	0.161	0.161	0.000	0.000	0.000	0.000
397	A	588	SER	0	-0.095	-0.036	35.260	0.004	0.004	0.000	0.000	0.000	0.000
398	A	589	GLU	-1	-0.941	-0.982	36.902	0.111	0.111	0.000	0.000	0.000	0.000
399	A	590	SER	0	0.000	-0.004	39.292	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	591	GLY	0	-0.055	-0.021	39.828	0.000	0.000	0.000	0.000	0.000	0.000
401	A	592	GLY	0	0.060	0.027	37.899	0.008	0.008	0.000	0.000	0.000	0.000
402	A	593	HIS	0	0.018	0.001	36.400	0.008	0.008	0.000	0.000	0.000	0.000
403	A	594	ILE	0	0.010	0.019	33.404	-0.014	-0.014	0.000	0.000	0.000	0.000
404	A	595	THR	0	0.016	-0.014	29.917	0.020	0.020	0.000	0.000	0.000	0.000
405	A	596	HIS	0	-0.019	0.007	23.540	-0.013	-0.013	0.000	0.000	0.000	0.000
406	A	597	SER	0	-0.004	-0.014	25.630	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	598	GLY	0	-0.014	-0.008	22.157	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	599	MET	0	-0.055	-0.014	18.377	0.006	0.006	0.000	0.000	0.000	0.000
409	A	600	VAL	0	-0.036	-0.029	13.488	0.009	0.009	0.000	0.000	0.000	0.000
410	A	601	GLY	0	0.035	0.036	12.798	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	602	MET	0	-0.052	-0.040	9.470	0.183	0.183	0.000	0.000	0.000	0.000
412	A	603	GLY	0	0.012	-0.007	6.262	-0.157	-0.157	0.000	0.000	0.000	0.000
416	B	32	CYS	0	-0.079	-0.028	6.296	-0.254	-0.254	0.000	0.000	0.000	0.000
417	B	33	PRO	0	0.030	0.027	8.069	-0.248	-0.248	0.000	0.000	0.000	0.000
418	B	34	LYS	1	0.963	0.987	10.624	-0.919	-0.919	0.000	0.000	0.000	0.000
419	B	35	ILE	0	-0.055	-0.017	13.665	-0.114	-0.114	0.000	0.000	0.000	0.000
420	B	36	VAL	0	0.010	-0.002	16.657	-0.003	-0.003	0.000	0.000	0.000	0.000
421	B	37	GLN	0	-0.014	-0.042	20.076	-0.058	-0.058	0.000	0.000	0.000	0.000
422	B	38	GLN	0	0.047	0.037	23.249	-0.014	-0.014	0.000	0.000	0.000	0.000
423	B	39	LEU	0	0.005	0.039	26.809	0.017	0.017	0.000	0.000	0.000	0.000
424	B	40	GLY	0	0.010	0.010	27.967	-0.028	-0.028	0.000	0.000	0.000	0.000
425	B	41	SER	0	-0.054	-0.050	27.414	0.002	0.002	0.000	0.000	0.000	0.000
426	B	42	ASP	-1	-0.832	-0.877	27.993	0.475	0.475	0.000	0.000	0.000	0.000
427	B	43	VAL	0	-0.035	-0.001	22.409	0.015	0.015	0.000	0.000	0.000	0.000
428	B	44	LEU	0	0.029	0.002	22.378	0.018	0.018	0.000	0.000	0.000	0.000
429	B	45	LEU	0	0.008	-0.017	17.364	0.001	0.001	0.000	0.000	0.000	0.000
430	B	46	PRO	0	-0.049	-0.028	16.507	0.004	0.004	0.000	0.000	0.000	0.000
431	B	47	LEU	0	0.066	0.028	14.310	0.063	0.063	0.000	0.000	0.000	0.000
432	B	48	THR	0	-0.010	0.037	11.724	0.385	0.385	0.000	0.000	0.000	0.000
433	B	49	HIS	0	0.010	-0.006	11.298	-0.151	-0.151	0.000	0.000	0.000	0.000
434	B	50	GLU	-1	-0.958	-1.003	12.939	0.944	0.944	0.000	0.000	0.000	0.000
435	B	51	ARG	1	0.903	0.932	15.400	-0.769	-0.769	0.000	0.000	0.000	0.000
436	B	52	ILE	0	-0.025	0.001	17.677	-0.029	-0.029	0.000	0.000	0.000	0.000
437	B	53	ASN	0	0.039	0.035	15.265	-0.031	-0.031	0.000	0.000	0.000	0.000
438	B	54	THR	0	0.020	-0.008	19.018	-0.056	-0.056	0.000	0.000	0.000	0.000
439	B	55	SER	0	-0.041	-0.016	18.553	-0.081	-0.081	0.000	0.000	0.000	0.000
440	B	56	MET	0	0.017	0.052	19.611	0.095	0.095	0.000	0.000	0.000	0.000
441	B	57	ASN	0	-0.019	-0.009	18.036	-0.026	-0.026	0.000	0.000	0.000	0.000
442	B	58	LYS	1	0.917	0.966	19.807	-0.600	-0.600	0.000	0.000	0.000	0.000
443	B	59	SER	0	-0.010	-0.042	15.866	0.141	0.141	0.000	0.000	0.000	0.000
444	B	60	ILE	0	-0.086	-0.037	17.201	0.074	0.074	0.000	0.000	0.000	0.000
445	B	61	HIS	0	0.061	0.073	17.243	-0.015	-0.015	0.000	0.000	0.000	0.000
446	B	62	ILE	0	0.043	0.022	16.233	0.191	0.191	0.000	0.000	0.000	0.000
447	B	63	VAL	0	0.012	0.007	16.043	-0.152	-0.152	0.000	0.000	0.000	0.000
448	B	64	VAL	0	-0.002	0.009	15.990	0.247	0.247	0.000	0.000	0.000	0.000
449	B	65	THR	0	-0.044	-0.036	15.705	-0.108	-0.108	0.000	0.000	0.000	0.000
450	B	66	MET	0	-0.007	-0.005	16.920	0.078	0.078	0.000	0.000	0.000	0.000
451	B	67	ALA	0	-0.002	0.014	15.848	-0.100	-0.100	0.000	0.000	0.000	0.000
452	B	68	LYS	1	0.945	0.980	17.592	-0.580	-0.580	0.000	0.000	0.000	0.000
453	B	69	SER	0	0.038	0.021	18.081	0.052	0.052	0.000	0.000	0.000	0.000
454	B	70	LEU	0	-0.008	-0.012	10.717	0.040	0.040	0.000	0.000	0.000	0.000
455	B	71	GLU	-1	-0.982	-0.989	15.417	0.492	0.492	0.000	0.000	0.000	0.000
456	B	72	ASN	0	0.008	-0.018	18.212	-0.075	-0.075	0.000	0.000	0.000	0.000
457	B	73	SER	0	-0.056	-0.009	16.558	-0.040	-0.040	0.000	0.000	0.000	0.000
458	B	74	VAL	0	0.058	0.013	18.337	-0.071	-0.071	0.000	0.000	0.000	0.000
459	B	75	GLU	-1	-0.853	-0.888	15.261	1.655	1.655	0.000	0.000	0.000	0.000
460	B	76	ASN	0	0.018	0.007	18.600	-0.077	-0.077	0.000	0.000	0.000	0.000
461	B	77	LYS	1	0.929	0.968	20.512	-0.603	-0.603	0.000	0.000	0.000	0.000
462	B	78	ILE	0	0.024	0.033	20.728	-0.059	-0.059	0.000	0.000	0.000	0.000
463	B	79	VAL	0	-0.011	-0.032	21.838	-0.082	-0.082	0.000	0.000	0.000	0.000
464	B	80	SER	0	-0.010	0.000	20.996	0.132	0.132	0.000	0.000	0.000	0.000
465	B	81	LEU	0	-0.023	-0.018	21.062	-0.082	-0.082	0.000	0.000	0.000	0.000
466	B	82	ASP	-1	-0.772	-0.900	20.989	0.683	0.683	0.000	0.000	0.000	0.000
467	B	83	PRO	0	-0.072	-0.024	20.265	-0.049	-0.049	0.000	0.000	0.000	0.000
468	B	84	SER	0	-0.084	-0.047	23.391	-0.036	-0.036	0.000	0.000	0.000	0.000
469	B	85	GLU	-1	-0.941	-0.942	26.190	0.336	0.336	0.000	0.000	0.000	0.000
470	B	86	ALA	0	-0.007	-0.009	28.116	0.029	0.029	0.000	0.000	0.000	0.000
471	B	87	GLY	0	-0.013	-0.007	30.750	0.000	0.000	0.000	0.000	0.000	0.000
472	B	88	PRO	0	-0.023	-0.007	29.704	0.033	0.033	0.000	0.000	0.000	0.000
473	B	89	PRO	0	0.003	0.003	25.705	-0.013	-0.013	0.000	0.000	0.000	0.000
474	B	90	ARG	1	0.990	0.987	27.033	-0.480	-0.480	0.000	0.000	0.000	0.000
475	B	91	TYR	0	0.029	0.023	25.328	0.057	0.057	0.000	0.000	0.000	0.000
476	B	92	LEU	0	-0.023	-0.003	25.148	-0.038	-0.038	0.000	0.000	0.000	0.000
477	B	93	LYS	0	-0.115	-0.063	27.430	0.000	0.000	0.000	0.000	0.000	0.000
478	B	94	ASP	-1	-0.898	-0.926	28.362	0.425	0.425	0.000	0.000	0.000	0.000
479	B	95	ARG	1	0.921	0.919	26.147	-0.570	-0.570	0.000	0.000	0.000	0.000
480	B	96	TYR	0	-0.021	-0.012	22.581	0.007	0.007	0.000	0.000	0.000	0.000
481	B	97	ARG	1	0.984	0.988	25.464	-0.591	-0.591	0.000	0.000	0.000	0.000
482	B	98	PHE	0	-0.013	-0.014	18.850	0.056	0.056	0.000	0.000	0.000	0.000
483	B	99	TYR	0	-0.024	-0.017	22.608	-0.101	-0.101	0.000	0.000	0.000	0.000
484	B	100	LEU	0	0.019	0.012	20.677	0.080	0.080	0.000	0.000	0.000	0.000
485	B	101	GLU	-1	-0.816	-0.954	21.320	0.713	0.713	0.000	0.000	0.000	0.000
486	B	102	ASN	0	-0.076	-0.052	20.812	-0.011	-0.011	0.000	0.000	0.000	0.000
487	B	103	LEU	0	-0.038	-0.003	15.391	0.106	0.106	0.000	0.000	0.000	0.000
488	B	104	SER	0	0.003	0.000	17.532	0.087	0.087	0.000	0.000	0.000	0.000
489	B	105	LEU	0	0.007	0.006	19.813	-0.056	-0.056	0.000	0.000	0.000	0.000
490	B	106	ALA	0	-0.059	-0.035	21.385	0.000	0.000	0.000	0.000	0.000	0.000
491	B	107	ILE	0	-0.037	-0.015	21.159	0.001	0.001	0.000	0.000	0.000	0.000
492	B	108	ARG	1	0.943	0.964	25.342	-0.464	-0.464	0.000	0.000	0.000	0.000
493	B	109	GLU	-1	-0.919	-0.958	29.040	0.387	0.387	0.000	0.000	0.000	0.000
494	B	110	SER	0	-0.037	-0.047	25.723	-0.001	-0.001	0.000	0.000	0.000	0.000
495	B	111	THR	0	0.018	0.010	26.838	-0.041	-0.041	0.000	0.000	0.000	0.000
496	B	112	LYS	1	0.998	0.992	25.924	-0.399	-0.399	0.000	0.000	0.000	0.000
497	B	113	LYS	1	0.843	0.899	24.994	-0.407	-0.407	0.000	0.000	0.000	0.000
498	B	114	ASP	-1	-0.718	-0.832	23.027	0.633	0.633	0.000	0.000	0.000	0.000
499	B	115	GLU	-1	-0.934	-0.953	20.373	0.675	0.675	0.000	0.000	0.000	0.000
500	B	116	GLY	0	0.027	0.015	17.594	-0.042	-0.042	0.000	0.000	0.000	0.000
501	B	117	TRP	0	-0.016	-0.012	11.252	-0.009	-0.009	0.000	0.000	0.000	0.000
502	B	118	TYR	0	-0.021	-0.024	14.103	-0.079	-0.079	0.000	0.000	0.000	0.000
503	B	119	PHE	0	-0.023	-0.029	10.113	0.302	0.302	0.000	0.000	0.000	0.000
504	B	120	MET	0	0.013	0.024	12.557	-0.357	-0.357	0.000	0.000	0.000	0.000
505	B	121	THR	0	-0.044	-0.028	11.028	0.674	0.674	0.000	0.000	0.000	0.000
506	B	122	LEU	0	-0.005	0.016	11.289	-0.373	-0.373	0.000	0.000	0.000	0.000
507	B	123	GLU	-1	-0.747	-0.859	11.401	1.591	1.591	0.000	0.000	0.000	0.000
508	B	124	LYS	1	0.933	0.948	11.288	-1.665	-1.665	0.000	0.000	0.000	0.000
509	B	125	ASN	0	0.023	0.007	14.540	0.008	0.008	0.000	0.000	0.000	0.000
510	B	126	ILE	0	0.084	0.040	12.063	-0.019	-0.019	0.000	0.000	0.000	0.000
511	B	127	SER	0	-0.095	-0.055	9.322	-0.191	-0.191	0.000	0.000	0.000	0.000
512	B	128	VAL	0	0.081	0.061	8.549	-0.277	-0.277	0.000	0.000	0.000	0.000
513	B	129	GLN	0	-0.049	-0.013	6.731	1.941	1.941	0.000	0.000	0.000	0.000
514	B	130	ARG	1	0.874	0.937	6.744	-3.899	-3.899	0.000	0.000	0.000	0.000
515	B	131	PHE	0	-0.005	-0.005	7.548	1.390	1.390	0.000	0.000	0.000	0.000
516	B	133	LEU	0	0.037	-0.013	9.536	-0.106	-0.106	0.000	0.000	0.000	0.000
517	B	134	HIS	0	-0.014	-0.024	11.708	0.058	0.058	0.000	0.000	0.000	0.000
518	B	135	LEU	0	0.053	0.049	13.984	-0.070	-0.070	0.000	0.000	0.000	0.000
519	B	136	LYS	0	-0.011	-0.005	17.654	0.009	0.009	0.000	0.000	0.000	0.000
520	B	137	LEU	0	0.011	0.008	20.019	-0.005	-0.005	0.000	0.000	0.000	0.000
521	B	138	TYR	0	-0.013	0.008	23.635	-0.019	-0.019	0.000	0.000	0.000	0.000
522	B	139	GLU	-1	-0.923	-0.984	26.096	0.350	0.350	0.000	0.000	0.000	0.000
523	B	140	GLN	0	-0.057	-0.037	29.889	0.008	0.008	0.000	0.000	0.000	0.000
524	B	141	NME	0	0.033	0.042	32.178	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:188:CYS)