FMO DATABASE

FMODB ID: 4GRYN

Calculation Name: 6OHY-C-Other547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-mannopyranose | alpha-d-mannopyranose | alpha-l-fucopyranose

Ligand 3-letter code: NAG | BMA | MAN | FUC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6OHY

Chain ID: C

ChEMBL ID:

UniProt ID: Q1A234

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	448
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8142020.095926
FMO2-HF: Nuclear repulsion	7955818.460503
FMO2-HF: Total energy	-186201.635423
FMO2-MP2: Total energy	-186726.590654

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(C:32:GLU)

Summations of interaction energy for fragment #1(C:32:GLU)

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.
-3.422	1.615	2.076	-2.364	-4.747	-0.001

Interaction energy analysis for fragmet #1(C:32:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.072 / q_NPA : -0.044

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	C	34	TRP	0	-0.018	-0.010	3.259	3.286	5.477	0.064	-0.819	-1.435	-0.001
4	C	35	TRP	0	0.069	0.022	2.244	-3.716	-1.028	2.014	-1.539	-3.163	0.000
444	C	500	LYS	1	0.928	0.963	4.363	5.923	5.989	-0.001	-0.003	-0.061	0.000
446	C	502	ARG	1	0.969	0.976	5.019	-9.131	-9.039	-0.001	-0.003	-0.088	0.000
5	C	36	VAL	0	0.011	0.004	6.881	-0.499	-0.499	0.000	0.000	0.000	0.000
6	C	37	THR	0	-0.027	-0.009	10.673	0.449	0.449	0.000	0.000	0.000	0.000
7	C	38	VAL	0	-0.012	-0.007	13.160	-0.130	-0.130	0.000	0.000	0.000	0.000
8	C	39	TYR	0	-0.043	-0.014	14.761	0.065	0.065	0.000	0.000	0.000	0.000
9	C	40	TYR	0	0.049	0.013	19.529	0.070	0.070	0.000	0.000	0.000	0.000
10	C	41	GLY	0	0.022	0.023	23.371	0.005	0.005	0.000	0.000	0.000	0.000
11	C	42	VAL	0	-0.051	-0.029	21.502	-0.070	-0.070	0.000	0.000	0.000	0.000
12	C	43	PRO	0	0.014	0.011	24.368	0.040	0.040	0.000	0.000	0.000	0.000
13	C	44	VAL	0	-0.012	-0.004	23.537	-0.053	-0.053	0.000	0.000	0.000	0.000
14	C	45	TRP	0	0.041	0.014	26.859	0.043	0.043	0.000	0.000	0.000	0.000
15	C	46	ARG	1	0.909	0.953	26.344	0.399	0.399	0.000	0.000	0.000	0.000
16	C	47	GLU	-1	-0.833	-0.909	32.132	-0.308	-0.308	0.000	0.000	0.000	0.000
17	C	48	ALA	0	-0.009	-0.004	35.789	0.008	0.008	0.000	0.000	0.000	0.000
18	C	49	LYS	1	0.931	0.974	37.871	0.201	0.201	0.000	0.000	0.000	0.000
19	C	50	THR	0	-0.016	-0.003	40.372	0.014	0.014	0.000	0.000	0.000	0.000
20	C	51	THR	0	-0.002	0.008	42.467	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	52	LEU	0	0.002	0.001	43.404	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	53	PHE	0	-0.030	-0.018	43.958	0.013	0.013	0.000	0.000	0.000	0.000
23	C	54	CYS	0	-0.028	0.009	48.464	-0.011	-0.011	0.000	0.000	0.000	0.000
24	C	55	ALA	0	0.071	0.037	49.533	0.003	0.003	0.000	0.000	0.000	0.000
25	C	56	SER	0	0.009	-0.006	51.459	-0.003	-0.003	0.000	0.000	0.000	0.000
26	C	57	ASP	-1	-0.839	-0.902	55.091	-0.120	-0.120	0.000	0.000	0.000	0.000
27	C	58	ALA	0	0.027	0.000	57.114	0.005	0.005	0.000	0.000	0.000	0.000
28	C	59	LYS	1	0.876	0.909	59.148	0.087	0.087	0.000	0.000	0.000	0.000
29	C	60	SER	0	0.061	0.041	61.476	0.002	0.002	0.000	0.000	0.000	0.000
30	C	61	TYR	0	-0.045	-0.027	63.050	0.001	0.001	0.000	0.000	0.000	0.000
31	C	62	SER	0	-0.063	-0.030	66.020	0.001	0.001	0.000	0.000	0.000	0.000
32	C	63	THR	0	0.003	-0.008	64.833	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	64	GLU	-1	-0.819	-0.888	67.680	-0.054	-0.054	0.000	0.000	0.000	0.000
34	C	65	ALA	0	0.045	0.026	65.801	-0.003	-0.003	0.000	0.000	0.000	0.000
35	C	66	HIS	0	-0.115	-0.075	66.230	0.001	0.001	0.000	0.000	0.000	0.000
36	C	67	ASN	0	-0.085	-0.059	66.882	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	68	ILE	0	0.036	0.017	63.935	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	69	TRP	0	0.024	0.011	59.673	0.002	0.002	0.000	0.000	0.000	0.000
39	C	70	ALA	0	0.021	0.026	60.661	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	71	THR	0	-0.050	-0.036	59.659	0.001	0.001	0.000	0.000	0.000	0.000
41	C	72	GLN	0	-0.020	-0.005	59.807	0.001	0.001	0.000	0.000	0.000	0.000
42	C	73	ALA	0	-0.002	-0.001	57.045	-0.002	-0.002	0.000	0.000	0.000	0.000
43	C	75	VAL	0	0.007	0.014	49.363	0.006	0.006	0.000	0.000	0.000	0.000
44	C	76	PRO	0	-0.023	-0.014	52.671	-0.004	-0.004	0.000	0.000	0.000	0.000
45	C	77	THR	0	0.001	-0.014	50.922	-0.004	-0.004	0.000	0.000	0.000	0.000
46	C	78	ASP	-1	-0.877	-0.927	46.250	-0.126	-0.126	0.000	0.000	0.000	0.000
47	C	79	PRO	0	-0.061	-0.050	49.303	-0.005	-0.005	0.000	0.000	0.000	0.000
48	C	80	THR	0	-0.044	-0.021	45.312	-0.002	-0.002	0.000	0.000	0.000	0.000
49	C	81	PRO	0	0.020	0.007	46.440	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	82	GLN	0	-0.003	0.014	40.043	0.001	0.001	0.000	0.000	0.000	0.000
51	C	83	GLU	-1	-0.841	-0.914	40.782	-0.267	-0.267	0.000	0.000	0.000	0.000
52	C	84	VAL	0	-0.049	-0.030	34.674	0.001	0.001	0.000	0.000	0.000	0.000
53	C	85	LEU	0	0.022	0.008	37.282	-0.008	-0.008	0.000	0.000	0.000	0.000
54	C	86	LEU	0	-0.027	-0.013	32.428	-0.017	-0.017	0.000	0.000	0.000	0.000
55	C	87	PRO	0	0.035	0.017	32.124	-0.008	-0.008	0.000	0.000	0.000	0.000
56	C	88	ASN	0	-0.052	-0.046	29.182	-0.013	-0.013	0.000	0.000	0.000	0.000
57	C	89	VAL	0	0.012	0.031	30.694	-0.039	-0.039	0.000	0.000	0.000	0.000
58	C	90	THR	0	-0.052	-0.029	32.781	0.014	0.014	0.000	0.000	0.000	0.000
59	C	91	GLU	-1	-0.832	-0.905	33.920	-0.465	-0.465	0.000	0.000	0.000	0.000
60	C	92	GLU	-1	-0.928	-0.958	35.956	-0.378	-0.378	0.000	0.000	0.000	0.000
61	C	93	PHE	0	0.000	-0.009	38.440	0.004	0.004	0.000	0.000	0.000	0.000
62	C	94	ASN	0	0.049	0.033	41.208	0.009	0.009	0.000	0.000	0.000	0.000
63	C	95	MET	0	0.002	0.010	44.449	0.010	0.010	0.000	0.000	0.000	0.000
64	C	96	TRP	0	0.003	-0.023	47.678	0.016	0.016	0.000	0.000	0.000	0.000
65	C	97	GLU	-1	-0.937	-0.963	45.176	-0.203	-0.203	0.000	0.000	0.000	0.000
66	C	98	ASN	0	-0.028	-0.005	45.518	0.006	0.006	0.000	0.000	0.000	0.000
67	C	99	TYR	0	0.031	0.005	44.818	0.009	0.009	0.000	0.000	0.000	0.000
68	C	100	MET	0	-0.021	-0.008	45.306	0.008	0.008	0.000	0.000	0.000	0.000
69	C	101	VAL	0	-0.017	-0.004	47.877	0.009	0.009	0.000	0.000	0.000	0.000
70	C	102	ASP	-1	-0.852	-0.933	50.559	-0.146	-0.146	0.000	0.000	0.000	0.000
71	C	103	GLN	0	-0.055	-0.031	48.234	0.006	0.006	0.000	0.000	0.000	0.000
72	C	104	MET	0	0.017	0.015	50.796	0.010	0.010	0.000	0.000	0.000	0.000
73	C	105	GLN	0	0.000	-0.004	53.305	0.003	0.003	0.000	0.000	0.000	0.000
74	C	106	GLU	-1	-0.918	-0.966	53.642	-0.096	-0.096	0.000	0.000	0.000	0.000
75	C	107	ASP	-1	-0.823	-0.874	52.176	-0.109	-0.109	0.000	0.000	0.000	0.000
76	C	108	ILE	0	-0.027	-0.019	55.523	0.008	0.008	0.000	0.000	0.000	0.000
77	C	109	ILE	0	-0.008	-0.007	58.696	0.006	0.006	0.000	0.000	0.000	0.000
78	C	110	SER	0	-0.024	-0.006	57.479	0.008	0.008	0.000	0.000	0.000	0.000
79	C	111	LEU	0	-0.009	0.000	58.911	0.006	0.006	0.000	0.000	0.000	0.000
80	C	112	TRP	0	0.044	0.020	60.936	0.004	0.004	0.000	0.000	0.000	0.000
81	C	113	GLU	-1	-0.770	-0.856	63.231	-0.053	-0.053	0.000	0.000	0.000	0.000
82	C	114	GLN	0	-0.041	-0.022	60.140	0.009	0.009	0.000	0.000	0.000	0.000
83	C	115	SER	0	-0.068	-0.045	64.342	0.004	0.004	0.000	0.000	0.000	0.000
84	C	116	LEU	0	0.020	-0.005	66.579	0.003	0.003	0.000	0.000	0.000	0.000
85	C	117	LYS	1	0.788	0.912	66.334	0.053	0.053	0.000	0.000	0.000	0.000
86	C	118	PRO	0	0.010	-0.001	68.524	0.003	0.003	0.000	0.000	0.000	0.000
87	C	119	CYS	0	-0.055	-0.008	71.484	0.004	0.004	0.000	0.000	0.000	0.000
88	C	120	VAL	0	0.017	0.010	74.090	0.001	0.001	0.000	0.000	0.000	0.000
89	C	121	LYS	1	0.970	0.972	74.734	0.036	0.036	0.000	0.000	0.000	0.000
90	C	122	LEU	0	0.006	-0.001	77.936	0.002	0.002	0.000	0.000	0.000	0.000
91	C	123	THR	0	0.017	0.002	79.445	0.000	0.000	0.000	0.000	0.000	0.000
92	C	124	PRO	0	-0.034	-0.033	81.696	0.000	0.000	0.000	0.000	0.000	0.000
93	C	125	LEU	0	0.006	0.022	84.180	0.001	0.001	0.000	0.000	0.000	0.000
94	C	126	CYS	0	-0.072	-0.016	79.418	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	127	VAL	0	-0.034	-0.010	86.036	0.002	0.002	0.000	0.000	0.000	0.000
96	C	128	THR	0	-0.012	-0.011	89.878	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	129	LEU	0	-0.021	-0.009	88.633	0.001	0.001	0.000	0.000	0.000	0.000
98	C	130	THR	0	-0.003	0.002	93.138	0.000	0.000	0.000	0.000	0.000	0.000
99	C	131	CYS	0	-0.036	0.009	91.721	0.000	0.000	0.000	0.000	0.000	0.000
100	C	132	ASN	0	0.019	0.008	95.707	0.000	0.000	0.000	0.000	0.000	0.000
101	C	133	ASN	0	0.076	0.033	95.913	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	134	PRO	0	0.018	0.012	94.296	0.002	0.002	0.000	0.000	0.000	0.000
103	C	135	THR	0	-0.016	-0.008	97.157	0.001	0.001	0.000	0.000	0.000	0.000
104	C	136	ASN	0	-0.009	-0.015	99.797	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	137	THR	0	0.020	-0.010	95.637	0.000	0.000	0.000	0.000	0.000	0.000
106	C	138	SER	0	-0.042	-0.026	98.142	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	139	CYS	0	-0.052	-0.020	100.867	0.000	0.000	0.000	0.000	0.000	0.000
108	C	140	THR	0	-0.014	-0.025	96.538	0.000	0.000	0.000	0.000	0.000	0.000
109	C	141	ASN	0	-0.027	-0.012	95.646	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	142	SER	0	0.000	0.011	96.059	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	143	THR	0	-0.058	-0.037	94.826	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	144	ASP	-1	-0.825	-0.907	88.884	-0.068	-0.068	0.000	0.000	0.000	0.000
113	C	145	ASP	-1	-0.732	-0.838	91.795	-0.054	-0.054	0.000	0.000	0.000	0.000
114	C	146	ARG	1	0.847	0.914	85.582	0.061	0.061	0.000	0.000	0.000	0.000
115	C	147	LEU	0	-0.024	-0.034	89.674	0.001	0.001	0.000	0.000	0.000	0.000
116	C	148	GLY	0	0.038	0.035	92.652	0.001	0.001	0.000	0.000	0.000	0.000
117	C	153	ASP	-1	-0.863	-0.909	87.509	-0.064	-0.064	0.000	0.000	0.000	0.000
118	C	154	MET	0	-0.044	-0.017	88.303	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	155	ARG	1	0.863	0.934	90.415	0.053	0.053	0.000	0.000	0.000	0.000
120	C	156	ASN	0	0.028	0.015	91.871	0.000	0.000	0.000	0.000	0.000	0.000
121	C	158	SER	0	-0.009	-0.006	93.544	0.001	0.001	0.000	0.000	0.000	0.000
122	C	159	PHE	0	0.041	0.001	89.847	0.000	0.000	0.000	0.000	0.000	0.000
123	C	160	ASN	0	-0.005	-0.003	94.776	0.001	0.001	0.000	0.000	0.000	0.000
124	C	161	VAL	0	0.008	0.023	89.768	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	162	THR	0	-0.019	-0.029	90.214	0.002	0.002	0.000	0.000	0.000	0.000
126	C	163	THR	0	0.016	-0.004	90.942	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	164	GLU	-1	-0.866	-0.952	90.171	-0.024	-0.024	0.000	0.000	0.000	0.000
128	C	165	LEU	0	0.012	-0.001	91.154	0.001	0.001	0.000	0.000	0.000	0.000
129	C	166	ARG	1	0.899	0.965	87.590	0.024	0.024	0.000	0.000	0.000	0.000
130	C	167	ASP	-1	-0.872	-0.923	93.020	-0.018	-0.018	0.000	0.000	0.000	0.000
131	C	168	LYS	1	0.886	0.941	96.569	0.018	0.018	0.000	0.000	0.000	0.000
132	C	169	LYS	1	0.960	0.985	93.281	0.026	0.026	0.000	0.000	0.000	0.000
133	C	170	ARG	1	0.951	0.986	92.591	0.029	0.029	0.000	0.000	0.000	0.000
134	C	171	LYS	1	0.977	0.994	95.983	0.031	0.031	0.000	0.000	0.000	0.000
135	C	172	VAL	0	-0.044	-0.013	92.241	0.001	0.001	0.000	0.000	0.000	0.000
136	C	173	TYR	0	-0.060	-0.070	94.320	0.001	0.001	0.000	0.000	0.000	0.000
137	C	174	SER	0	0.006	0.002	89.365	0.001	0.001	0.000	0.000	0.000	0.000
138	C	175	LEU	0	-0.033	0.009	89.945	0.000	0.000	0.000	0.000	0.000	0.000
139	C	176	PHE	0	0.021	-0.003	85.440	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	177	TYR	0	0.077	0.033	83.653	0.001	0.001	0.000	0.000	0.000	0.000
141	C	178	VAL	0	-0.006	-0.013	86.133	0.001	0.001	0.000	0.000	0.000	0.000
142	C	179	GLU	-1	-0.819	-0.895	81.162	-0.072	-0.072	0.000	0.000	0.000	0.000
143	C	180	ASP	-1	-0.795	-0.874	80.817	-0.065	-0.065	0.000	0.000	0.000	0.000
144	C	181	ILE	0	-0.045	-0.037	83.416	0.003	0.003	0.000	0.000	0.000	0.000
145	C	182	THR	0	-0.001	0.012	84.974	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	183	ALA	0	0.008	-0.006	87.845	0.002	0.002	0.000	0.000	0.000	0.000
147	C	184	ILE	0	-0.037	-0.010	90.413	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	185	GLY	0	0.027	0.006	92.881	0.000	0.000	0.000	0.000	0.000	0.000
149	C	187	ASN	0	-0.003	-0.004	96.442	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	188	ASN	0	0.005	0.002	99.003	0.000	0.000	0.000	0.000	0.000	0.000
151	C	189	SER	0	-0.033	-0.026	97.293	0.001	0.001	0.000	0.000	0.000	0.000
152	C	190	THR	0	-0.014	-0.004	95.099	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	191	TYR	0	0.038	0.002	91.011	-0.001	-0.001	0.000	0.000	0.000	0.000
154	C	192	ARG	1	0.926	0.970	84.113	0.050	0.050	0.000	0.000	0.000	0.000
155	C	193	LEU	0	0.057	0.030	82.684	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	194	ILE	0	0.022	0.010	80.560	0.001	0.001	0.000	0.000	0.000	0.000
157	C	195	ASN	0	0.064	0.029	77.591	0.000	0.000	0.000	0.000	0.000	0.000
158	C	197	ASN	0	-0.040	-0.026	80.913	0.002	0.002	0.000	0.000	0.000	0.000
159	C	198	THR	0	-0.029	-0.002	76.087	0.001	0.001	0.000	0.000	0.000	0.000
160	C	199	THR	0	0.045	0.015	73.546	-0.001	-0.001	0.000	0.000	0.000	0.000
161	C	200	ALA	0	-0.054	-0.013	74.472	0.002	0.002	0.000	0.000	0.000	0.000
162	C	201	ILE	0	0.033	0.022	74.916	-0.003	-0.003	0.000	0.000	0.000	0.000
163	C	202	THR	0	-0.021	-0.012	73.322	0.003	0.003	0.000	0.000	0.000	0.000
164	C	203	GLN	0	-0.012	-0.003	75.501	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	204	ALA	0	0.050	0.029	72.982	0.001	0.001	0.000	0.000	0.000	0.000
166	C	206	PRO	0	-0.018	-0.014	74.484	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	207	LYS	1	0.926	0.966	73.959	0.042	0.042	0.000	0.000	0.000	0.000
168	C	208	THR	0	-0.034	-0.014	70.247	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	209	SER	0	-0.016	0.002	70.091	0.000	0.000	0.000	0.000	0.000	0.000
170	C	210	PHE	0	0.011	-0.010	68.163	0.001	0.001	0.000	0.000	0.000	0.000
171	C	211	GLU	-1	-0.874	-0.925	66.165	-0.090	-0.090	0.000	0.000	0.000	0.000
172	C	212	PRO	0	-0.025	-0.015	62.657	0.000	0.000	0.000	0.000	0.000	0.000
173	C	213	ILE	0	0.018	0.011	59.759	-0.003	-0.003	0.000	0.000	0.000	0.000
174	C	214	PRO	0	-0.057	-0.032	56.889	-0.003	-0.003	0.000	0.000	0.000	0.000
175	C	215	ILE	0	-0.003	-0.008	53.518	0.006	0.006	0.000	0.000	0.000	0.000
176	C	216	HIS	0	-0.032	-0.010	50.193	-0.013	-0.013	0.000	0.000	0.000	0.000
177	C	217	TYR	0	-0.067	-0.062	48.044	0.009	0.009	0.000	0.000	0.000	0.000
178	C	218	CYS	0	-0.016	-0.018	42.185	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	219	ALA	0	0.073	0.035	40.272	0.006	0.006	0.000	0.000	0.000	0.000
180	C	220	PRO	0	-0.006	-0.002	40.740	0.004	0.004	0.000	0.000	0.000	0.000
181	C	221	ALA	0	0.022	0.005	37.589	-0.014	-0.014	0.000	0.000	0.000	0.000
182	C	222	GLY	0	-0.010	-0.001	34.312	0.014	0.014	0.000	0.000	0.000	0.000
183	C	223	PHE	0	-0.022	-0.022	34.619	-0.018	-0.018	0.000	0.000	0.000	0.000
184	C	224	ALA	0	-0.027	-0.010	35.912	0.004	0.004	0.000	0.000	0.000	0.000
185	C	225	LEU	0	0.004	0.015	37.727	-0.003	-0.003	0.000	0.000	0.000	0.000
186	C	226	LEU	0	-0.005	0.003	34.908	-0.007	-0.007	0.000	0.000	0.000	0.000
187	C	227	LYS	1	0.907	0.950	39.183	0.269	0.269	0.000	0.000	0.000	0.000
188	C	228	CYS	0	-0.027	0.029	39.516	-0.016	-0.016	0.000	0.000	0.000	0.000
189	C	229	ASN	0	-0.072	-0.048	41.723	0.036	0.036	0.000	0.000	0.000	0.000
190	C	230	ASP	-1	-0.764	-0.888	42.609	-0.365	-0.365	0.000	0.000	0.000	0.000
191	C	231	ILE	0	-0.049	-0.038	45.324	0.013	0.013	0.000	0.000	0.000	0.000
192	C	232	ASP	-1	-0.863	-0.929	48.368	-0.241	-0.241	0.000	0.000	0.000	0.000
193	C	233	TYR	0	-0.046	-0.020	43.788	-0.015	-0.015	0.000	0.000	0.000	0.000
194	C	234	LYS	1	0.919	0.949	47.687	0.282	0.282	0.000	0.000	0.000	0.000
195	C	235	GLY	0	0.047	0.024	47.550	0.012	0.012	0.000	0.000	0.000	0.000
196	C	236	ASN	0	-0.067	-0.038	44.687	0.005	0.005	0.000	0.000	0.000	0.000
197	C	237	GLU	-1	-0.878	-0.929	42.316	-0.344	-0.344	0.000	0.000	0.000	0.000
198	C	238	THR	0	-0.051	-0.040	36.922	-0.008	-0.008	0.000	0.000	0.000	0.000
199	C	240	LYS	1	0.856	0.909	35.810	0.486	0.486	0.000	0.000	0.000	0.000
200	C	241	ASN	0	-0.018	-0.011	37.823	-0.028	-0.028	0.000	0.000	0.000	0.000
201	C	242	VAL	0	0.027	0.009	36.547	0.025	0.025	0.000	0.000	0.000	0.000
202	C	243	SER	0	-0.035	-0.013	37.722	-0.014	-0.014	0.000	0.000	0.000	0.000
203	C	244	THR	0	-0.007	-0.003	35.219	0.009	0.009	0.000	0.000	0.000	0.000
204	C	245	VAL	0	-0.004	-0.013	38.212	0.004	0.004	0.000	0.000	0.000	0.000
205	C	246	HIS	0	0.023	0.021	40.988	-0.010	-0.010	0.000	0.000	0.000	0.000
206	C	248	THR	0	-0.009	-0.013	45.624	-0.008	-0.008	0.000	0.000	0.000	0.000
207	C	249	HIS	0	-0.026	0.013	47.649	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	250	GLY	0	0.038	0.023	50.771	0.003	0.003	0.000	0.000	0.000	0.000
209	C	251	ILE	0	-0.003	-0.007	51.563	-0.001	-0.001	0.000	0.000	0.000	0.000
210	C	252	LYS	1	0.964	0.986	55.456	0.125	0.125	0.000	0.000	0.000	0.000
211	C	253	PRO	0	0.006	0.021	58.998	-0.004	-0.004	0.000	0.000	0.000	0.000
212	C	254	VAL	0	-0.062	-0.046	60.206	0.006	0.006	0.000	0.000	0.000	0.000
213	C	255	ALA	0	0.020	0.011	62.722	-0.004	-0.004	0.000	0.000	0.000	0.000
214	C	256	THR	0	-0.069	-0.045	64.275	0.005	0.005	0.000	0.000	0.000	0.000
215	C	257	THR	0	0.054	0.006	65.430	-0.003	-0.003	0.000	0.000	0.000	0.000
216	C	258	GLN	0	-0.033	-0.007	67.054	0.003	0.003	0.000	0.000	0.000	0.000
217	C	259	LEU	0	-0.048	-0.034	66.158	-0.004	-0.004	0.000	0.000	0.000	0.000
218	C	260	ILE	0	0.030	0.021	59.614	0.004	0.004	0.000	0.000	0.000	0.000
219	C	261	LEU	0	-0.011	-0.019	63.612	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	262	ASN	0	-0.064	-0.053	63.037	-0.001	-0.001	0.000	0.000	0.000	0.000
221	C	263	GLY	0	0.060	0.049	59.095	0.000	0.000	0.000	0.000	0.000	0.000
222	C	264	SER	0	-0.050	-0.051	54.913	-0.002	-0.002	0.000	0.000	0.000	0.000
223	C	265	THR	0	0.012	0.013	56.952	0.002	0.002	0.000	0.000	0.000	0.000
224	C	266	ALA	0	-0.022	0.001	54.856	-0.006	-0.006	0.000	0.000	0.000	0.000
225	C	267	ASP	-1	-0.877	-0.949	52.676	-0.205	-0.205	0.000	0.000	0.000	0.000
226	C	268	ASN	0	-0.068	-0.037	53.017	0.009	0.009	0.000	0.000	0.000	0.000
227	C	269	GLN	0	-0.003	-0.009	55.585	0.011	0.011	0.000	0.000	0.000	0.000
228	C	270	THR	0	0.000	-0.017	57.001	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	271	VAL	0	-0.035	-0.013	53.766	-0.005	-0.005	0.000	0.000	0.000	0.000
230	C	272	ALA	0	-0.009	-0.005	56.453	0.008	0.008	0.000	0.000	0.000	0.000
231	C	273	ARG	1	0.872	0.939	51.525	0.213	0.213	0.000	0.000	0.000	0.000
232	C	274	ILE	0	-0.007	-0.010	54.161	0.011	0.011	0.000	0.000	0.000	0.000
233	C	275	ASP	-1	-0.797	-0.898	53.291	-0.201	-0.201	0.000	0.000	0.000	0.000
234	C	276	PRO	0	-0.063	-0.027	50.894	-0.003	-0.003	0.000	0.000	0.000	0.000
235	C	277	SER	0	-0.082	-0.057	53.557	0.003	0.003	0.000	0.000	0.000	0.000
236	C	278	GLU	-1	-0.911	-0.934	54.149	-0.181	-0.181	0.000	0.000	0.000	0.000
237	C	282	ASN	0	0.005	-0.017	57.882	0.003	0.003	0.000	0.000	0.000	0.000
238	C	283	LEU	0	0.000	0.016	57.997	0.004	0.004	0.000	0.000	0.000	0.000
239	C	284	ALA	0	0.015	-0.003	58.031	-0.009	-0.009	0.000	0.000	0.000	0.000
240	C	285	ILE	0	0.004	0.006	55.044	0.008	0.008	0.000	0.000	0.000	0.000
241	C	286	ILE	0	-0.043	-0.014	57.619	-0.009	-0.009	0.000	0.000	0.000	0.000
242	C	287	GLN	0	0.008	-0.004	54.244	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	288	LEU	0	-0.008	-0.019	58.541	-0.004	-0.004	0.000	0.000	0.000	0.000
244	C	289	LYS	1	0.879	0.952	58.456	0.188	0.188	0.000	0.000	0.000	0.000
245	C	290	ASP	-1	-0.851	-0.921	60.327	-0.154	-0.154	0.000	0.000	0.000	0.000
246	C	291	PRO	0	-0.011	0.000	62.731	0.003	0.003	0.000	0.000	0.000	0.000
247	C	292	VAL	0	-0.013	0.000	64.869	0.004	0.004	0.000	0.000	0.000	0.000
248	C	293	LYS	1	0.956	0.980	68.428	0.116	0.116	0.000	0.000	0.000	0.000
249	C	294	ILE	0	0.013	0.017	70.232	0.002	0.002	0.000	0.000	0.000	0.000
250	C	295	THR	0	-0.046	-0.002	72.670	0.002	0.002	0.000	0.000	0.000	0.000
251	C	296	CYS	0	0.026	0.012	75.067	-0.001	-0.001	0.000	0.000	0.000	0.000
252	C	297	ARG	1	0.940	0.967	77.028	0.083	0.083	0.000	0.000	0.000	0.000
253	C	298	ARG	1	0.862	0.927	80.297	0.065	0.065	0.000	0.000	0.000	0.000
254	C	299	PRO	0	0.018	0.027	82.511	0.001	0.001	0.000	0.000	0.000	0.000
255	C	300	GLY	0	0.016	0.002	85.677	0.001	0.001	0.000	0.000	0.000	0.000
256	C	301	ASN	0	0.006	-0.006	86.409	-0.002	-0.002	0.000	0.000	0.000	0.000
257	C	302	ASN	0	0.003	0.002	85.878	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	303	THR	0	0.007	0.005	87.677	0.001	0.001	0.000	0.000	0.000	0.000
259	C	304	ARG	1	0.913	0.961	81.595	0.048	0.048	0.000	0.000	0.000	0.000
260	C	305	GLY	0	0.039	0.031	88.091	0.001	0.001	0.000	0.000	0.000	0.000
261	C	308	GLN	0	-0.035	-0.031	85.829	-0.002	-0.002	0.000	0.000	0.000	0.000
262	C	309	ILE	0	0.006	0.005	87.649	0.001	0.001	0.000	0.000	0.000	0.000
263	C	310	GLN	0	-0.015	0.000	86.802	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	311	ILE	0	0.010	0.000	84.735	0.001	0.001	0.000	0.000	0.000	0.000
265	C	312	GLY	0	0.033	0.005	86.464	0.001	0.001	0.000	0.000	0.000	0.000
266	C	313	PRO	0	-0.002	-0.007	84.275	-0.001	-0.001	0.000	0.000	0.000	0.000
267	C	314	ALA	0	0.035	0.024	81.446	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	315	MET	0	-0.039	-0.005	81.357	-0.001	-0.001	0.000	0.000	0.000	0.000
269	C	316	THR	0	-0.028	-0.022	83.011	0.000	0.000	0.000	0.000	0.000	0.000
270	C	317	PHE	0	0.042	0.035	82.905	-0.001	-0.001	0.000	0.000	0.000	0.000
271	C	318	TYR	0	-0.054	-0.030	81.486	0.001	0.001	0.000	0.000	0.000	0.000
272	C	319	ASN	0	0.037	0.025	84.566	-0.003	-0.003	0.000	0.000	0.000	0.000
273	C	320	ILE	0	0.025	0.007	84.256	0.000	0.000	0.000	0.000	0.000	0.000
274	C	321	GLU	-1	-0.888	-0.914	87.891	-0.040	-0.040	0.000	0.000	0.000	0.000
275	C	321	ASN	0	0.048	0.004	90.874	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	322	VAL	0	0.002	-0.002	89.374	-0.001	-0.001	0.000	0.000	0.000	0.000
277	C	323	VAL	0	-0.056	-0.024	90.973	0.001	0.001	0.000	0.000	0.000	0.000
278	C	324	GLY	0	-0.045	-0.013	91.087	0.001	0.001	0.000	0.000	0.000	0.000
279	C	325	ASP	-1	-0.756	-0.872	89.749	-0.061	-0.061	0.000	0.000	0.000	0.000
280	C	326	THR	0	-0.012	0.001	90.807	0.000	0.000	0.000	0.000	0.000	0.000
281	C	327	ARG	1	0.887	0.937	87.734	0.066	0.066	0.000	0.000	0.000	0.000
282	C	328	LYS	1	0.815	0.887	85.555	0.067	0.067	0.000	0.000	0.000	0.000
283	C	329	ALA	0	-0.024	-0.010	80.903	-0.001	-0.001	0.000	0.000	0.000	0.000
284	C	330	TYR	0	-0.056	-0.020	81.008	0.001	0.001	0.000	0.000	0.000	0.000
285	C	332	GLU	-1	-0.900	-0.958	77.279	-0.085	-0.085	0.000	0.000	0.000	0.000
286	C	333	ILE	0	0.046	0.013	73.509	-0.002	-0.002	0.000	0.000	0.000	0.000
287	C	334	ASN	0	0.061	0.046	74.298	0.003	0.003	0.000	0.000	0.000	0.000
288	C	335	GLY	0	0.052	0.020	74.530	-0.003	-0.003	0.000	0.000	0.000	0.000
289	C	336	THR	0	0.020	-0.009	75.024	-0.004	-0.004	0.000	0.000	0.000	0.000
290	C	337	GLN	0	-0.005	-0.009	70.405	-0.003	-0.003	0.000	0.000	0.000	0.000
291	C	338	TRP	0	0.039	0.018	68.623	-0.005	-0.005	0.000	0.000	0.000	0.000
292	C	339	ALA	0	0.007	-0.003	71.057	-0.003	-0.003	0.000	0.000	0.000	0.000
293	C	340	LYS	1	0.796	0.884	64.582	0.155	0.155	0.000	0.000	0.000	0.000
294	C	341	ALA	0	0.055	0.029	66.409	-0.004	-0.004	0.000	0.000	0.000	0.000
295	C	342	LEU	0	0.022	0.019	66.388	-0.005	-0.005	0.000	0.000	0.000	0.000
296	C	343	ASN	0	-0.030	-0.034	68.065	-0.003	-0.003	0.000	0.000	0.000	0.000
297	C	344	GLU	-1	-0.807	-0.878	61.969	-0.174	-0.174	0.000	0.000	0.000	0.000
298	C	345	THR	0	0.021	-0.012	63.237	-0.006	-0.006	0.000	0.000	0.000	0.000
299	C	346	LYS	1	0.890	0.958	63.665	0.138	0.138	0.000	0.000	0.000	0.000
300	C	347	GLU	-1	-0.793	-0.866	63.311	-0.177	-0.177	0.000	0.000	0.000	0.000
301	C	348	VAL	0	-0.029	-0.007	58.174	-0.007	-0.007	0.000	0.000	0.000	0.000
302	C	349	LEU	0	0.001	0.005	59.343	-0.006	-0.006	0.000	0.000	0.000	0.000
303	C	350	ARG	1	0.813	0.884	61.231	0.176	0.176	0.000	0.000	0.000	0.000
304	C	351	ASN	0	-0.068	-0.042	58.727	-0.003	-0.003	0.000	0.000	0.000	0.000
305	C	352	ILE	0	-0.015	0.006	55.461	-0.008	-0.008	0.000	0.000	0.000	0.000
306	C	353	LEU	0	0.007	-0.009	57.749	-0.005	-0.005	0.000	0.000	0.000	0.000
307	C	354	ARG	1	0.891	0.954	56.592	0.218	0.218	0.000	0.000	0.000	0.000
308	C	357	LYS	1	0.863	0.946	61.699	0.171	0.171	0.000	0.000	0.000	0.000
309	C	358	ASN	0	-0.011	-0.015	65.269	-0.004	-0.004	0.000	0.000	0.000	0.000
310	C	359	ILE	0	0.001	0.007	64.405	0.003	0.003	0.000	0.000	0.000	0.000
311	C	360	SER	0	-0.022	0.000	68.526	0.004	0.004	0.000	0.000	0.000	0.000
312	C	361	PHE	0	-0.011	-0.018	68.137	-0.003	-0.003	0.000	0.000	0.000	0.000
313	C	362	MET	0	0.000	0.008	72.278	0.001	0.001	0.000	0.000	0.000	0.000
314	C	363	VAL	0	-0.030	-0.006	73.791	-0.001	-0.001	0.000	0.000	0.000	0.000
315	C	364	PRO	0	0.027	0.015	72.616	0.001	0.001	0.000	0.000	0.000	0.000
316	C	365	SER	0	0.014	0.017	74.772	0.003	0.003	0.000	0.000	0.000	0.000
317	C	366	GLY	0	-0.024	-0.020	76.386	0.000	0.000	0.000	0.000	0.000	0.000
318	C	367	GLY	0	0.005	-0.017	76.504	-0.001	-0.001	0.000	0.000	0.000	0.000
319	C	368	ASP	-1	-0.854	-0.914	73.100	-0.084	-0.084	0.000	0.000	0.000	0.000
320	C	369	PRO	0	-0.010	-0.004	74.372	-0.003	-0.003	0.000	0.000	0.000	0.000
321	C	370	GLU	-1	-0.851	-0.912	67.518	-0.105	-0.105	0.000	0.000	0.000	0.000
322	C	371	VAL	0	-0.021	-0.018	69.181	-0.004	-0.004	0.000	0.000	0.000	0.000
323	C	372	THR	0	-0.022	-0.019	71.551	-0.002	-0.002	0.000	0.000	0.000	0.000
324	C	373	ASN	0	-0.088	-0.049	73.690	0.003	0.003	0.000	0.000	0.000	0.000
325	C	374	HIS	0	0.047	0.038	68.839	-0.004	-0.004	0.000	0.000	0.000	0.000
326	C	375	HIS	0	0.006	-0.001	69.996	0.003	0.003	0.000	0.000	0.000	0.000
327	C	376	PHE	0	0.009	-0.014	69.898	-0.003	-0.003	0.000	0.000	0.000	0.000
328	C	377	ASN	0	0.050	0.002	68.776	0.005	0.005	0.000	0.000	0.000	0.000
329	C	378	CYS	0	-0.062	0.011	70.575	-0.002	-0.002	0.000	0.000	0.000	0.000
330	C	379	GLY	0	0.058	0.009	72.974	0.000	0.000	0.000	0.000	0.000	0.000
331	C	380	GLY	0	-0.025	0.003	72.840	-0.001	-0.001	0.000	0.000	0.000	0.000
332	C	381	GLU	-1	-0.845	-0.940	74.712	-0.063	-0.063	0.000	0.000	0.000	0.000
333	C	382	PHE	0	0.025	0.017	70.757	-0.003	-0.003	0.000	0.000	0.000	0.000
334	C	383	PHE	0	-0.019	-0.027	74.709	0.003	0.003	0.000	0.000	0.000	0.000
335	C	384	TYR	0	0.060	0.036	73.356	-0.002	-0.002	0.000	0.000	0.000	0.000
336	C	385	CYS	0	-0.048	-0.031	75.717	0.000	0.000	0.000	0.000	0.000	0.000
337	C	386	ASN	0	0.041	0.047	76.546	-0.004	-0.004	0.000	0.000	0.000	0.000
338	C	387	THR	0	0.035	0.008	73.285	0.001	0.001	0.000	0.000	0.000	0.000
339	C	388	SER	0	-0.007	-0.020	76.055	-0.003	-0.003	0.000	0.000	0.000	0.000
340	C	389	GLU	-1	-0.891	-0.941	77.918	-0.095	-0.095	0.000	0.000	0.000	0.000
341	C	390	ILE	0	-0.041	-0.032	74.081	-0.002	-0.002	0.000	0.000	0.000	0.000
342	C	391	ILE	0	-0.002	0.005	71.198	-0.004	-0.004	0.000	0.000	0.000	0.000
343	C	392	ASN	0	0.048	0.030	74.986	-0.003	-0.003	0.000	0.000	0.000	0.000
344	C	393	ILE	0	0.005	-0.001	73.689	0.003	0.003	0.000	0.000	0.000	0.000
345	C	394	THR	0	0.003	0.002	76.803	0.001	0.001	0.000	0.000	0.000	0.000
346	C	395	LYS	1	0.943	0.975	78.977	0.091	0.091	0.000	0.000	0.000	0.000
347	C	396	ILE	0	-0.003	0.004	78.100	0.002	0.002	0.000	0.000	0.000	0.000
348	C	397	ASN	0	0.007	-0.013	77.097	0.003	0.003	0.000	0.000	0.000	0.000
349	C	409	LYS	1	0.917	0.961	79.672	0.097	0.097	0.000	0.000	0.000	0.000
350	C	410	THR	0	-0.048	-0.010	82.773	0.003	0.003	0.000	0.000	0.000	0.000
351	C	411	GLU	-1	-0.905	-0.957	81.988	-0.092	-0.092	0.000	0.000	0.000	0.000
352	C	412	ASN	0	-0.068	-0.016	82.451	-0.001	-0.001	0.000	0.000	0.000	0.000
353	C	413	MET	0	-0.002	-0.015	79.203	-0.003	-0.003	0.000	0.000	0.000	0.000
354	C	414	THR	0	-0.026	-0.001	78.393	0.003	0.003	0.000	0.000	0.000	0.000
355	C	415	ILE	0	0.021	0.004	79.880	-0.001	-0.001	0.000	0.000	0.000	0.000
356	C	416	ILE	0	0.009	0.012	75.648	-0.001	-0.001	0.000	0.000	0.000	0.000
357	C	417	PRO	0	-0.001	0.004	79.803	0.001	0.001	0.000	0.000	0.000	0.000
358	C	419	ARG	1	0.901	0.942	80.107	0.074	0.074	0.000	0.000	0.000	0.000
359	C	420	ILE	0	-0.010	-0.001	79.551	-0.002	-0.002	0.000	0.000	0.000	0.000
360	C	421	ARG	1	0.826	0.906	77.474	0.072	0.072	0.000	0.000	0.000	0.000
361	C	422	GLN	0	-0.017	-0.016	78.278	-0.001	-0.001	0.000	0.000	0.000	0.000
362	C	423	ILE	0	-0.039	-0.022	77.738	0.001	0.001	0.000	0.000	0.000	0.000
363	C	424	VAL	0	0.034	0.023	72.016	-0.002	-0.002	0.000	0.000	0.000	0.000
364	C	425	ASN	0	-0.013	-0.017	72.241	0.004	0.004	0.000	0.000	0.000	0.000
365	C	426	SER	0	-0.027	-0.016	68.004	-0.004	-0.004	0.000	0.000	0.000	0.000
366	C	427	TRP	0	0.049	-0.005	62.927	-0.002	-0.002	0.000	0.000	0.000	0.000
367	C	428	MET	0	0.032	0.036	66.305	-0.003	-0.003	0.000	0.000	0.000	0.000
368	C	429	ARG	1	0.771	0.876	62.860	0.106	0.106	0.000	0.000	0.000	0.000
369	C	430	VAL	0	0.017	0.025	63.347	0.001	0.001	0.000	0.000	0.000	0.000
370	C	431	GLY	0	-0.001	0.010	65.494	0.004	0.004	0.000	0.000	0.000	0.000
371	C	432	LYS	1	0.829	0.878	68.132	0.061	0.061	0.000	0.000	0.000	0.000
372	C	433	GLY	0	0.055	0.031	70.062	-0.002	-0.002	0.000	0.000	0.000	0.000
373	C	434	ILE	0	-0.017	0.003	71.469	0.003	0.003	0.000	0.000	0.000	0.000
374	C	435	PHE	0	-0.019	-0.023	74.034	0.000	0.000	0.000	0.000	0.000	0.000
375	C	436	ALA	0	0.042	0.007	76.279	0.001	0.001	0.000	0.000	0.000	0.000
376	C	437	PRO	0	-0.014	-0.004	76.190	0.002	0.002	0.000	0.000	0.000	0.000
377	C	438	PRO	0	0.018	-0.006	79.224	-0.001	-0.001	0.000	0.000	0.000	0.000
378	C	439	ILE	0	0.022	0.022	77.303	0.002	0.002	0.000	0.000	0.000	0.000
379	C	440	ARG	1	0.888	0.946	81.194	0.048	0.048	0.000	0.000	0.000	0.000
380	C	441	GLY	0	0.027	0.002	83.041	0.000	0.000	0.000	0.000	0.000	0.000
381	C	442	ASN	0	-0.020	0.007	83.520	-0.002	-0.002	0.000	0.000	0.000	0.000
382	C	443	ILE	0	0.010	0.012	76.668	0.000	0.000	0.000	0.000	0.000	0.000
383	C	444	THR	0	-0.006	-0.011	77.884	-0.001	-0.001	0.000	0.000	0.000	0.000
384	C	446	THR	0	-0.055	-0.047	71.480	-0.001	-0.001	0.000	0.000	0.000	0.000
385	C	447	SER	0	-0.015	-0.004	67.451	-0.001	-0.001	0.000	0.000	0.000	0.000
386	C	448	ASN	0	-0.001	0.000	64.881	0.002	0.002	0.000	0.000	0.000	0.000
387	C	449	ILE	0	0.031	0.014	65.768	0.000	0.000	0.000	0.000	0.000	0.000
388	C	450	THR	0	-0.036	-0.028	60.773	0.000	0.000	0.000	0.000	0.000	0.000
389	C	451	GLY	0	0.071	0.034	61.067	-0.008	-0.008	0.000	0.000	0.000	0.000
390	C	452	MET	0	-0.075	-0.024	62.030	0.009	0.009	0.000	0.000	0.000	0.000
391	C	453	LEU	0	0.008	0.022	59.974	-0.007	-0.007	0.000	0.000	0.000	0.000
392	C	454	LEU	0	0.009	0.005	62.378	0.006	0.006	0.000	0.000	0.000	0.000
393	C	455	GLU	-1	-0.809	-0.897	62.592	-0.132	-0.132	0.000	0.000	0.000	0.000
394	C	456	ILE	0	-0.022	-0.006	58.967	0.001	0.001	0.000	0.000	0.000	0.000
395	C	457	HIS	0	-0.091	-0.043	63.621	0.000	0.000	0.000	0.000	0.000	0.000
396	C	458	LYS	1	0.871	0.932	65.427	0.131	0.131	0.000	0.000	0.000	0.000
397	C	459	ASN	0	0.048	0.019	62.896	-0.004	-0.004	0.000	0.000	0.000	0.000
398	C	460	ARG	1	0.793	0.881	66.791	0.155	0.155	0.000	0.000	0.000	0.000
399	C	461	GLU	-1	-0.954	-0.975	65.460	-0.146	-0.146	0.000	0.000	0.000	0.000
400	C	462	ASP	-1	-0.861	-0.933	68.376	-0.124	-0.124	0.000	0.000	0.000	0.000
401	C	463	GLN	0	-0.028	-0.022	71.268	0.004	0.004	0.000	0.000	0.000	0.000
402	C	464	GLY	0	-0.019	0.017	73.550	0.003	0.003	0.000	0.000	0.000	0.000
403	C	464	GLU	-1	-0.985	-0.997	75.400	-0.114	-0.114	0.000	0.000	0.000	0.000
404	C	464	ASP	-1	-0.750	-0.886	70.788	-0.145	-0.145	0.000	0.000	0.000	0.000
405	C	464	GLN	0	-0.054	-0.042	68.321	-0.001	-0.001	0.000	0.000	0.000	0.000
406	C	464	ASP	-1	-0.860	-0.892	66.143	-0.169	-0.169	0.000	0.000	0.000	0.000
407	C	464	GLN	0	-0.135	-0.086	68.405	0.001	0.001	0.000	0.000	0.000	0.000
408	C	464	ASN	0	0.050	0.028	70.111	0.001	0.001	0.000	0.000	0.000	0.000
409	C	465	ASN	0	0.015	0.002	65.322	0.001	0.001	0.000	0.000	0.000	0.000
410	C	466	THR	0	0.020	-0.002	68.787	0.003	0.003	0.000	0.000	0.000	0.000
411	C	467	TYR	0	-0.002	-0.003	64.134	-0.002	-0.002	0.000	0.000	0.000	0.000
412	C	468	VAL	0	0.025	-0.013	69.389	0.003	0.003	0.000	0.000	0.000	0.000
413	C	469	CYS	0	-0.028	-0.002	69.390	0.006	0.006	0.000	0.000	0.000	0.000
414	C	470	LEU	0	-0.038	-0.024	67.605	-0.005	-0.005	0.000	0.000	0.000	0.000
415	C	471	THR	0	0.031	0.034	67.078	0.001	0.001	0.000	0.000	0.000	0.000
416	C	472	GLY	0	0.089	0.027	63.473	-0.006	-0.006	0.000	0.000	0.000	0.000
417	C	473	GLY	0	-0.014	0.024	64.284	0.002	0.002	0.000	0.000	0.000	0.000
418	C	474	ASN	0	-0.080	-0.039	59.964	0.010	0.010	0.000	0.000	0.000	0.000
419	C	475	MET	0	0.016	0.014	61.184	-0.004	-0.004	0.000	0.000	0.000	0.000
420	C	476	LYS	1	0.905	0.968	54.085	0.143	0.143	0.000	0.000	0.000	0.000
421	C	477	ASP	-1	-0.788	-0.907	56.213	-0.158	-0.158	0.000	0.000	0.000	0.000
422	C	478	ILE	0	0.000	-0.001	57.298	-0.006	-0.006	0.000	0.000	0.000	0.000
423	C	479	TRP	0	0.014	-0.006	54.674	-0.004	-0.004	0.000	0.000	0.000	0.000
424	C	480	ARG	1	0.896	0.961	50.728	0.176	0.176	0.000	0.000	0.000	0.000
425	C	481	SER	0	-0.010	-0.002	52.650	-0.010	-0.010	0.000	0.000	0.000	0.000
426	C	482	GLU	-1	-0.832	-0.886	53.358	-0.173	-0.173	0.000	0.000	0.000	0.000
427	C	483	LEU	0	-0.036	-0.018	48.500	-0.007	-0.007	0.000	0.000	0.000	0.000
428	C	484	TYR	0	0.030	0.012	48.135	-0.014	-0.014	0.000	0.000	0.000	0.000
429	C	485	LYS	1	0.926	0.969	45.953	0.220	0.220	0.000	0.000	0.000	0.000
430	C	486	TYR	0	-0.010	-0.026	43.543	-0.013	-0.013	0.000	0.000	0.000	0.000
431	C	487	LYS	1	0.818	0.919	36.373	0.373	0.373	0.000	0.000	0.000	0.000
432	C	488	ILE	0	0.010	0.009	39.016	-0.002	-0.002	0.000	0.000	0.000	0.000
433	C	489	VAL	0	-0.015	-0.009	34.243	-0.014	-0.014	0.000	0.000	0.000	0.000
434	C	490	GLU	-1	-0.890	-0.953	32.758	-0.206	-0.206	0.000	0.000	0.000	0.000
435	C	491	ILE	0	-0.023	-0.022	29.260	-0.040	-0.040	0.000	0.000	0.000	0.000
436	C	492	GLN	0	-0.022	-0.011	26.551	0.027	0.027	0.000	0.000	0.000	0.000
437	C	493	PRO	0	-0.003	0.010	25.626	-0.053	-0.053	0.000	0.000	0.000	0.000
438	C	494	LEU	0	-0.009	-0.013	22.283	0.027	0.027	0.000	0.000	0.000	0.000
439	C	495	GLY	0	0.026	0.013	20.073	-0.023	-0.023	0.000	0.000	0.000	0.000
440	C	496	VAL	0	-0.003	-0.017	14.883	0.087	0.087	0.000	0.000	0.000	0.000
441	C	497	ALA	0	0.010	0.010	13.759	-0.140	-0.140	0.000	0.000	0.000	0.000
442	C	498	PRO	0	0.017	0.024	8.706	0.248	0.248	0.000	0.000	0.000	0.000
443	C	499	THR	0	0.000	-0.013	8.389	-0.137	-0.137	0.000	0.000	0.000	0.000
445	C	501	CYS	0	-0.034	-0.001	6.499	0.411	0.411	0.000	0.000	0.000	0.000
447	C	503	ARG	1	0.884	0.946	8.554	-1.475	-1.475	0.000	0.000	0.000	0.000
448	C	504	TYR	-1	-0.845	-0.909	9.472	2.482	2.482	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:32:GLU)