FMO DATABASE

FMODB ID: JK7Z9

Calculation Name: 4D6W-C-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG | FUC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4D6W

Chain ID: C

ChEMBL ID:

UniProt ID: P13180

Base Structure: X-ray

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	407
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6095180.900615
FMO2-HF: Nuclear repulsion	5932098.412627
FMO2-HF: Total energy	-163082.487988
FMO2-MP2: Total energy	-163553.79215

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:1:TYR)

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

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.
-66.998	-67.257	19.984	-10.246	-9.478	-0.117

Interaction energy analysis for fragmet #1(C:1:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.881

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	3	SER	0	0.009	0.018	3.878	-2.671	-1.237	-0.003	-0.676	-0.755	0.001
331	C	337	TRP	0	0.035	0.019	3.549	-0.809	-0.516	0.005	-0.043	-0.256	0.000
332	C	338	ILE	0	-0.001	0.013	4.092	1.662	2.444	-0.001	-0.372	-0.409	-0.001
333	C	339	ASP	-1	-0.809	-0.915	1.820	-102.006	-105.173	14.407	-7.009	-4.231	-0.076
334	C	340	GLY	0	0.033	0.009	2.058	-18.989	-18.915	5.578	-2.125	-3.527	-0.041
335	C	341	PRO	0	0.022	0.006	4.653	1.784	2.030	-0.001	-0.018	-0.226	0.000
343	C	349	LYS	1	0.814	0.924	4.476	54.263	54.342	-0.001	-0.003	-0.074	0.000
4	C	4	ILE	0	-0.004	0.001	6.654	3.321	3.321	0.000	0.000	0.000	0.000
5	C	5	ALA	0	0.024	0.030	9.540	0.166	0.166	0.000	0.000	0.000	0.000
6	C	6	PHE	0	0.004	-0.029	11.809	0.395	0.395	0.000	0.000	0.000	0.000
7	C	7	PRO	0	0.011	0.006	13.867	0.510	0.510	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.827	-0.917	16.066	-15.475	-15.475	0.000	0.000	0.000	0.000
9	C	9	ASN	0	-0.005	-0.007	17.584	-0.117	-0.117	0.000	0.000	0.000	0.000
10	C	10	THR	0	0.017	0.010	16.666	-0.073	-0.073	0.000	0.000	0.000	0.000
11	C	11	LYS	1	0.961	0.973	18.746	12.515	12.515	0.000	0.000	0.000	0.000
12	C	12	LEU	0	-0.036	-0.017	21.481	0.040	0.040	0.000	0.000	0.000	0.000
13	C	13	ASP	-1	-0.883	-0.933	24.667	-10.069	-10.069	0.000	0.000	0.000	0.000
14	C	14	TRP	0	-0.075	-0.030	21.825	-0.262	-0.262	0.000	0.000	0.000	0.000
15	C	15	LYS	1	0.960	0.973	28.498	9.565	9.565	0.000	0.000	0.000	0.000
16	C	16	PRO	0	0.028	0.015	30.915	-0.201	-0.201	0.000	0.000	0.000	0.000
17	C	17	VAL	0	-0.050	-0.024	30.176	0.197	0.197	0.000	0.000	0.000	0.000
18	C	18	THR	0	0.019	-0.003	33.289	0.016	0.016	0.000	0.000	0.000	0.000
19	C	19	LYS	1	0.918	0.953	34.997	9.152	9.152	0.000	0.000	0.000	0.000
20	C	20	ASN	0	0.023	0.027	36.638	-0.096	-0.096	0.000	0.000	0.000	0.000
21	C	21	THR	0	0.025	0.003	34.578	0.043	0.043	0.000	0.000	0.000	0.000
22	C	22	ARG	1	0.776	0.872	32.164	9.068	9.068	0.000	0.000	0.000	0.000
23	C	23	TYR	0	-0.007	-0.008	27.561	0.079	0.079	0.000	0.000	0.000	0.000
24	C	24	CYS	0	-0.057	-0.010	24.694	-0.102	-0.102	0.000	0.000	0.000	0.000
25	C	25	PRO	0	-0.037	-0.027	23.594	0.309	0.309	0.000	0.000	0.000	0.000
26	C	26	MET	0	-0.024	0.008	24.554	-0.720	-0.720	0.000	0.000	0.000	0.000
27	C	27	GLY	0	0.020	0.022	26.066	0.359	0.359	0.000	0.000	0.000	0.000
28	C	28	GLY	0	-0.039	-0.047	27.887	-0.227	-0.227	0.000	0.000	0.000	0.000
29	C	29	GLU	-1	-0.889	-0.920	30.634	-10.152	-10.152	0.000	0.000	0.000	0.000
30	C	30	TRP	0	-0.038	-0.028	33.845	0.048	0.048	0.000	0.000	0.000	0.000
31	C	31	PHE	0	-0.013	-0.009	36.606	-0.071	-0.071	0.000	0.000	0.000	0.000
32	C	32	LEU	0	-0.037	-0.029	39.177	0.232	0.232	0.000	0.000	0.000	0.000
33	C	33	GLU	-1	-0.821	-0.907	37.107	-8.301	-8.301	0.000	0.000	0.000	0.000
34	C	34	PRO	0	-0.016	-0.002	34.127	0.047	0.047	0.000	0.000	0.000	0.000
35	C	35	GLY	0	-0.018	-0.013	36.316	-0.063	-0.063	0.000	0.000	0.000	0.000
36	C	36	LEU	0	-0.046	-0.012	33.175	0.130	0.130	0.000	0.000	0.000	0.000
37	C	37	GLN	0	0.005	-0.015	36.737	0.281	0.281	0.000	0.000	0.000	0.000
38	C	38	GLU	-1	-0.816	-0.899	33.355	-9.849	-9.849	0.000	0.000	0.000	0.000
39	C	39	GLU	-1	-0.860	-0.919	37.361	-7.376	-7.376	0.000	0.000	0.000	0.000
40	C	40	SER	0	-0.020	-0.021	37.423	-0.376	-0.376	0.000	0.000	0.000	0.000
41	C	41	PHE	0	0.018	0.018	35.101	0.230	0.230	0.000	0.000	0.000	0.000
42	C	42	LEU	0	-0.008	-0.001	38.326	-0.202	-0.202	0.000	0.000	0.000	0.000
43	C	43	SER	0	-0.010	-0.015	35.847	0.008	0.008	0.000	0.000	0.000	0.000
44	C	44	SER	0	-0.064	-0.048	36.806	0.134	0.134	0.000	0.000	0.000	0.000
45	C	45	THR	0	-0.021	-0.024	31.261	-0.147	-0.147	0.000	0.000	0.000	0.000
46	C	46	PRO	0	0.035	0.022	31.001	0.231	0.231	0.000	0.000	0.000	0.000
47	C	47	ILE	0	-0.012	-0.009	30.829	-0.302	-0.302	0.000	0.000	0.000	0.000
48	C	48	GLY	0	0.086	0.031	30.485	-0.328	-0.328	0.000	0.000	0.000	0.000
49	C	49	ALA	0	0.016	0.006	32.105	0.322	0.322	0.000	0.000	0.000	0.000
50	C	50	THR	0	-0.051	-0.031	34.097	0.028	0.028	0.000	0.000	0.000	0.000
51	C	51	PRO	0	0.068	0.034	36.700	0.141	0.141	0.000	0.000	0.000	0.000
52	C	52	SER	0	0.034	0.013	39.033	0.038	0.038	0.000	0.000	0.000	0.000
53	C	53	LYS	1	0.839	0.931	39.585	7.915	7.915	0.000	0.000	0.000	0.000
54	C	54	SER	0	0.004	-0.028	40.481	0.075	0.075	0.000	0.000	0.000	0.000
55	C	55	ASP	-1	-0.856	-0.903	42.631	-6.940	-6.940	0.000	0.000	0.000	0.000
56	C	56	GLY	0	0.015	-0.011	45.652	0.042	0.042	0.000	0.000	0.000	0.000
57	C	57	PHE	0	-0.054	-0.013	48.935	0.019	0.019	0.000	0.000	0.000	0.000
58	C	58	LEU	0	0.033	0.020	50.977	0.021	0.021	0.000	0.000	0.000	0.000
59	C	59	CYS	0	-0.042	-0.015	53.640	0.112	0.112	0.000	0.000	0.000	0.000
60	C	60	HIS	0	0.042	0.037	57.230	-0.014	-0.014	0.000	0.000	0.000	0.000
61	C	61	ALA	0	0.003	0.008	59.295	0.061	0.061	0.000	0.000	0.000	0.000
62	C	62	ALA	0	0.032	0.010	63.049	-0.011	-0.011	0.000	0.000	0.000	0.000
63	C	63	LYS	1	0.806	0.899	65.983	4.429	4.429	0.000	0.000	0.000	0.000
64	C	64	TRP	0	0.014	0.008	65.525	0.013	0.013	0.000	0.000	0.000	0.000
65	C	65	VAL	0	0.011	-0.004	71.167	0.046	0.046	0.000	0.000	0.000	0.000
66	C	66	THR	0	-0.046	-0.055	74.687	-0.035	-0.035	0.000	0.000	0.000	0.000
67	C	67	THR	0	0.028	0.026	77.943	0.020	0.020	0.000	0.000	0.000	0.000
68	C	68	CYS	0	-0.060	-0.042	80.299	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	69	ASP	-1	-0.806	-0.884	84.007	-3.694	-3.694	0.000	0.000	0.000	0.000
70	C	70	PHE	0	-0.001	-0.008	85.954	0.022	0.022	0.000	0.000	0.000	0.000
71	C	71	ARG	1	0.831	0.893	85.948	3.683	3.683	0.000	0.000	0.000	0.000
72	C	72	TRP	0	0.012	0.004	92.352	0.002	0.002	0.000	0.000	0.000	0.000
73	C	73	TYR	0	0.012	0.004	95.097	0.031	0.031	0.000	0.000	0.000	0.000
74	C	74	GLY	0	0.020	0.019	93.061	-0.028	-0.028	0.000	0.000	0.000	0.000
75	C	75	PRO	0	-0.010	-0.018	89.311	0.010	0.010	0.000	0.000	0.000	0.000
76	C	76	LYS	1	0.903	0.957	86.381	3.688	3.688	0.000	0.000	0.000	0.000
77	C	77	TYR	0	0.011	0.019	80.832	-0.028	-0.028	0.000	0.000	0.000	0.000
78	C	78	ILE	0	-0.003	0.002	80.405	-0.009	-0.009	0.000	0.000	0.000	0.000
79	C	79	THR	0	-0.030	-0.011	77.720	-0.040	-0.040	0.000	0.000	0.000	0.000
80	C	80	HIS	1	0.868	0.927	73.922	4.183	4.183	0.000	0.000	0.000	0.000
81	C	81	SER	0	0.016	0.015	72.046	-0.028	-0.028	0.000	0.000	0.000	0.000
82	C	82	ILE	0	0.018	0.011	66.164	0.018	0.018	0.000	0.000	0.000	0.000
83	C	83	HIS	0	0.012	0.016	68.053	-0.092	-0.092	0.000	0.000	0.000	0.000
84	C	84	ASN	0	0.027	0.006	61.862	0.040	0.040	0.000	0.000	0.000	0.000
85	C	85	ILE	0	-0.032	-0.021	64.256	0.036	0.036	0.000	0.000	0.000	0.000
86	C	86	LYS	1	0.897	0.940	57.789	5.372	5.372	0.000	0.000	0.000	0.000
87	C	87	PRO	0	-0.006	0.005	60.174	0.087	0.087	0.000	0.000	0.000	0.000
88	C	88	THR	0	-0.048	-0.041	62.103	-0.074	-0.074	0.000	0.000	0.000	0.000
89	C	89	ARG	1	0.939	0.965	58.468	5.256	5.256	0.000	0.000	0.000	0.000
90	C	90	SER	0	0.055	0.026	60.933	-0.040	-0.040	0.000	0.000	0.000	0.000
91	C	91	ASP	-1	-0.822	-0.879	63.612	-4.800	-4.800	0.000	0.000	0.000	0.000
92	C	93	ASP	-1	-0.821	-0.894	58.733	-5.417	-5.417	0.000	0.000	0.000	0.000
93	C	94	THR	0	-0.026	-0.021	60.556	0.010	0.010	0.000	0.000	0.000	0.000
94	C	95	ALA	0	0.030	0.019	61.218	0.012	0.012	0.000	0.000	0.000	0.000
95	C	96	LEU	0	0.015	0.016	54.675	-0.030	-0.030	0.000	0.000	0.000	0.000
96	C	97	ALA	0	0.001	-0.004	58.445	-0.058	-0.058	0.000	0.000	0.000	0.000
97	C	98	SER	0	-0.002	0.000	60.419	0.040	0.040	0.000	0.000	0.000	0.000
98	C	99	TYR	0	-0.008	-0.009	54.547	-0.024	-0.024	0.000	0.000	0.000	0.000
99	C	100	LYS	1	0.856	0.914	53.408	5.806	5.806	0.000	0.000	0.000	0.000
100	C	101	SER	0	-0.032	-0.020	57.778	0.001	0.001	0.000	0.000	0.000	0.000
101	C	102	GLY	0	-0.023	-0.004	60.122	0.075	0.075	0.000	0.000	0.000	0.000
102	C	103	THR	0	-0.021	-0.017	61.444	0.088	0.088	0.000	0.000	0.000	0.000
103	C	104	LEU	0	-0.068	-0.024	60.593	0.070	0.070	0.000	0.000	0.000	0.000
104	C	105	VAL	0	-0.003	-0.002	63.612	-0.032	-0.032	0.000	0.000	0.000	0.000
105	C	106	SER	0	-0.019	-0.005	64.663	0.041	0.041	0.000	0.000	0.000	0.000
106	C	107	LEU	0	-0.004	-0.007	66.509	0.020	0.020	0.000	0.000	0.000	0.000
107	C	108	GLY	0	0.014	0.022	69.340	0.061	0.061	0.000	0.000	0.000	0.000
108	C	109	PHE	0	-0.038	-0.036	70.723	-0.008	-0.008	0.000	0.000	0.000	0.000
109	C	110	PRO	0	-0.010	0.019	73.824	0.031	0.031	0.000	0.000	0.000	0.000
110	C	111	PRO	0	0.004	0.017	76.801	0.019	0.019	0.000	0.000	0.000	0.000
111	C	112	GLU	-1	-0.840	-0.941	80.334	-3.844	-3.844	0.000	0.000	0.000	0.000
112	C	113	SER	0	-0.009	0.011	82.691	0.056	0.056	0.000	0.000	0.000	0.000
113	C	115	GLY	0	0.058	0.033	87.596	0.026	0.026	0.000	0.000	0.000	0.000
114	C	116	TYR	0	-0.024	-0.024	90.638	0.006	0.006	0.000	0.000	0.000	0.000
115	C	117	ALA	0	-0.029	-0.015	92.510	-0.011	-0.011	0.000	0.000	0.000	0.000
116	C	118	SER	0	-0.012	-0.006	88.534	-0.013	-0.013	0.000	0.000	0.000	0.000
117	C	119	VAL	0	-0.037	-0.001	83.055	0.000	0.000	0.000	0.000	0.000	0.000
118	C	120	THR	0	-0.020	-0.008	83.471	-0.006	-0.006	0.000	0.000	0.000	0.000
119	C	121	ASP	-1	-0.855	-0.943	78.619	-4.052	-4.052	0.000	0.000	0.000	0.000
120	C	122	SER	0	-0.044	-0.010	79.336	0.014	0.014	0.000	0.000	0.000	0.000
121	C	123	GLU	-1	-0.807	-0.907	73.989	-4.359	-4.359	0.000	0.000	0.000	0.000
122	C	124	PHE	0	0.019	0.005	71.755	0.033	0.033	0.000	0.000	0.000	0.000
123	C	125	LEU	0	-0.002	0.004	66.844	-0.034	-0.034	0.000	0.000	0.000	0.000
124	C	126	VAL	0	-0.014	0.000	64.948	-0.010	-0.010	0.000	0.000	0.000	0.000
125	C	127	ILE	0	0.006	-0.003	61.256	-0.052	-0.052	0.000	0.000	0.000	0.000
126	C	128	MET	0	-0.033	-0.018	59.589	0.009	0.009	0.000	0.000	0.000	0.000
127	C	129	ILE	0	-0.003	0.001	55.703	-0.058	-0.058	0.000	0.000	0.000	0.000
128	C	130	THR	0	-0.016	-0.006	52.424	0.043	0.043	0.000	0.000	0.000	0.000
129	C	131	PRO	0	-0.033	-0.018	50.252	-0.046	-0.046	0.000	0.000	0.000	0.000
130	C	132	HIS	0	-0.052	-0.042	46.072	0.087	0.087	0.000	0.000	0.000	0.000
131	C	133	HIS	0	-0.069	-0.036	40.530	-0.136	-0.136	0.000	0.000	0.000	0.000
132	C	134	VAL	0	-0.010	0.018	42.946	-0.019	-0.019	0.000	0.000	0.000	0.000
133	C	135	GLY	0	0.087	0.065	39.117	-0.156	-0.156	0.000	0.000	0.000	0.000
134	C	136	VAL	0	-0.051	-0.045	37.653	0.213	0.213	0.000	0.000	0.000	0.000
135	C	137	ASP	-1	-0.783	-0.893	36.224	-8.843	-8.843	0.000	0.000	0.000	0.000
136	C	138	ASP	-1	-0.753	-0.886	34.520	-8.386	-8.386	0.000	0.000	0.000	0.000
137	C	139	TYR	0	-0.059	-0.051	29.468	-0.055	-0.055	0.000	0.000	0.000	0.000
138	C	140	ARG	1	0.861	0.925	35.676	8.160	8.160	0.000	0.000	0.000	0.000
139	C	141	GLY	0	-0.020	0.016	38.806	0.205	0.205	0.000	0.000	0.000	0.000
140	C	142	HIS	1	0.816	0.879	40.339	7.785	7.785	0.000	0.000	0.000	0.000
141	C	143	TRP	0	0.043	0.012	40.957	-0.225	-0.225	0.000	0.000	0.000	0.000
142	C	144	VAL	0	-0.038	-0.009	38.361	0.078	0.078	0.000	0.000	0.000	0.000
143	C	145	ASP	-1	-0.733	-0.873	41.722	-6.997	-6.997	0.000	0.000	0.000	0.000
144	C	146	PRO	0	-0.008	-0.001	42.179	0.090	0.090	0.000	0.000	0.000	0.000
145	C	147	LEU	0	-0.011	-0.007	44.715	0.152	0.152	0.000	0.000	0.000	0.000
146	C	148	PHE	0	-0.027	-0.005	44.766	0.201	0.201	0.000	0.000	0.000	0.000
147	C	149	VAL	0	-0.012	-0.009	48.463	-0.029	-0.029	0.000	0.000	0.000	0.000
148	C	150	GLY	0	-0.019	-0.009	47.654	-0.033	-0.033	0.000	0.000	0.000	0.000
149	C	151	GLY	0	0.017	0.018	44.202	-0.145	-0.145	0.000	0.000	0.000	0.000
150	C	152	GLU	-1	-0.893	-0.944	43.013	-7.492	-7.492	0.000	0.000	0.000	0.000
151	C	153	CYS	0	-0.071	0.004	44.774	0.235	0.235	0.000	0.000	0.000	0.000
152	C	154	ASP	-1	-0.809	-0.902	45.604	-6.595	-6.595	0.000	0.000	0.000	0.000
153	C	155	GLN	0	-0.068	-0.055	47.071	0.135	0.135	0.000	0.000	0.000	0.000
154	C	156	SER	0	-0.062	-0.040	49.566	-0.101	-0.101	0.000	0.000	0.000	0.000
155	C	157	TYR	0	-0.052	-0.072	51.755	0.041	0.041	0.000	0.000	0.000	0.000
156	C	159	ASP	-1	-0.774	-0.873	52.054	-5.586	-5.586	0.000	0.000	0.000	0.000
157	C	160	THR	0	-0.022	-0.034	51.151	-0.134	-0.134	0.000	0.000	0.000	0.000
158	C	161	ILE	0	-0.022	-0.014	49.219	0.110	0.110	0.000	0.000	0.000	0.000
159	C	162	HIS	0	-0.021	0.003	53.204	0.145	0.145	0.000	0.000	0.000	0.000
160	C	163	ASN	0	0.038	0.007	55.916	-0.021	-0.021	0.000	0.000	0.000	0.000
161	C	164	SER	0	-0.027	-0.022	58.938	0.038	0.038	0.000	0.000	0.000	0.000
162	C	165	SER	0	-0.025	-0.026	55.057	0.074	0.074	0.000	0.000	0.000	0.000
163	C	166	VAL	0	-0.016	0.013	54.635	-0.047	-0.047	0.000	0.000	0.000	0.000
164	C	167	TRP	0	0.008	-0.013	46.350	0.055	0.055	0.000	0.000	0.000	0.000
165	C	168	ILE	0	-0.024	-0.008	52.209	0.028	0.028	0.000	0.000	0.000	0.000
166	C	169	PRO	0	0.015	0.028	47.778	-0.037	-0.037	0.000	0.000	0.000	0.000
167	C	170	ALA	0	0.016	-0.011	48.246	0.144	0.144	0.000	0.000	0.000	0.000
168	C	171	ASP	-1	-0.863	-0.905	48.766	-6.101	-6.101	0.000	0.000	0.000	0.000
169	C	172	GLN	0	0.033	0.019	49.675	-0.147	-0.147	0.000	0.000	0.000	0.000
170	C	173	THR	0	-0.101	-0.055	50.527	0.006	0.006	0.000	0.000	0.000	0.000
171	C	174	LYS	1	0.909	0.952	47.276	6.114	6.114	0.000	0.000	0.000	0.000
172	C	175	LYS	1	0.949	0.966	41.899	7.356	7.356	0.000	0.000	0.000	0.000
173	C	176	ASN	0	-0.075	-0.046	43.550	-0.035	-0.035	0.000	0.000	0.000	0.000
174	C	177	ILE	0	-0.027	0.014	41.474	-0.110	-0.110	0.000	0.000	0.000	0.000
175	C	178	CYS	0	-0.021	0.010	36.147	-0.091	-0.091	0.000	0.000	0.000	0.000
176	C	179	GLY	0	0.086	0.040	37.031	0.157	0.157	0.000	0.000	0.000	0.000
177	C	180	GLN	0	-0.046	-0.028	30.436	-0.026	-0.026	0.000	0.000	0.000	0.000
178	C	181	SER	0	-0.089	-0.045	35.788	0.233	0.233	0.000	0.000	0.000	0.000
179	C	182	PHE	0	0.012	-0.015	35.159	-0.243	-0.243	0.000	0.000	0.000	0.000
180	C	183	THR	0	-0.013	0.005	33.955	0.254	0.254	0.000	0.000	0.000	0.000
181	C	184	PRO	0	0.014	0.014	36.738	-0.097	-0.097	0.000	0.000	0.000	0.000
182	C	185	LEU	0	-0.048	-0.026	31.375	-0.230	-0.230	0.000	0.000	0.000	0.000
183	C	186	THR	0	0.026	0.009	35.837	0.101	0.101	0.000	0.000	0.000	0.000
184	C	187	VAL	0	-0.042	-0.015	32.416	-0.327	-0.327	0.000	0.000	0.000	0.000
185	C	188	THR	0	0.002	-0.006	33.363	0.250	0.250	0.000	0.000	0.000	0.000
186	C	189	VAL	0	-0.017	-0.017	32.881	-0.369	-0.369	0.000	0.000	0.000	0.000
187	C	190	ALA	0	0.029	0.016	31.495	0.289	0.289	0.000	0.000	0.000	0.000
188	C	191	TYR	0	0.026	0.000	32.556	-0.259	-0.259	0.000	0.000	0.000	0.000
189	C	192	ASP	-1	-0.792	-0.896	33.618	-9.407	-9.407	0.000	0.000	0.000	0.000
190	C	193	LYS	1	0.898	0.965	35.977	7.898	7.898	0.000	0.000	0.000	0.000
191	C	194	THR	0	0.007	-0.006	39.085	0.122	0.122	0.000	0.000	0.000	0.000
192	C	195	LYS	1	0.790	0.901	33.803	9.454	9.454	0.000	0.000	0.000	0.000
193	C	196	GLU	-1	-0.828	-0.901	39.300	-7.537	-7.537	0.000	0.000	0.000	0.000
194	C	197	ILE	0	0.016	0.026	36.074	-0.307	-0.307	0.000	0.000	0.000	0.000
195	C	198	ALA	0	0.013	-0.024	34.694	0.113	0.113	0.000	0.000	0.000	0.000
196	C	199	ALA	0	0.016	0.009	31.315	-0.200	-0.200	0.000	0.000	0.000	0.000
197	C	200	GLY	0	-0.028	-0.028	28.969	-0.306	-0.306	0.000	0.000	0.000	0.000
198	C	201	GLY	0	-0.033	-0.006	29.148	-0.299	-0.299	0.000	0.000	0.000	0.000
199	C	202	ILE	0	-0.011	0.001	30.573	0.216	0.216	0.000	0.000	0.000	0.000
200	C	203	VAL	0	-0.015	0.006	26.757	-0.399	-0.399	0.000	0.000	0.000	0.000
201	C	204	PHE	0	-0.004	-0.007	28.408	0.438	0.438	0.000	0.000	0.000	0.000
202	C	205	LYS	1	0.877	0.917	28.107	9.937	9.937	0.000	0.000	0.000	0.000
203	C	206	SER	0	0.047	0.012	29.020	0.240	0.240	0.000	0.000	0.000	0.000
204	C	207	LYS	1	0.971	0.993	28.706	9.155	9.155	0.000	0.000	0.000	0.000
205	C	208	TYR	0	0.007	-0.001	26.663	0.054	0.054	0.000	0.000	0.000	0.000
206	C	209	HIS	1	0.846	0.912	25.162	11.061	11.061	0.000	0.000	0.000	0.000
207	C	210	SER	0	0.047	0.029	22.782	0.609	0.609	0.000	0.000	0.000	0.000
208	C	211	HIS	0	-0.049	-0.038	22.716	-0.176	-0.176	0.000	0.000	0.000	0.000
209	C	212	MET	0	0.044	0.037	22.663	-0.699	-0.699	0.000	0.000	0.000	0.000
210	C	213	GLU	-1	-0.857	-0.930	22.244	-12.340	-12.340	0.000	0.000	0.000	0.000
211	C	214	GLY	0	0.044	0.038	24.994	0.012	0.012	0.000	0.000	0.000	0.000
212	C	215	ALA	0	0.032	0.009	25.224	0.130	0.130	0.000	0.000	0.000	0.000
213	C	216	ARG	1	0.905	0.941	19.504	14.916	14.916	0.000	0.000	0.000	0.000
214	C	217	THR	0	-0.010	0.003	24.648	-0.146	-0.146	0.000	0.000	0.000	0.000
215	C	218	CYS	0	-0.166	-0.067	27.353	-0.327	-0.327	0.000	0.000	0.000	0.000
216	C	219	ARG	1	0.852	0.933	29.887	8.572	8.572	0.000	0.000	0.000	0.000
217	C	220	LEU	0	0.031	0.004	29.973	-0.169	-0.169	0.000	0.000	0.000	0.000
218	C	221	SER	0	-0.027	-0.005	33.512	0.082	0.082	0.000	0.000	0.000	0.000
219	C	222	TYR	0	0.011	-0.019	32.503	-0.091	-0.091	0.000	0.000	0.000	0.000
220	C	224	GLY	0	0.019	0.014	38.707	0.171	0.171	0.000	0.000	0.000	0.000
221	C	225	ARG	1	0.837	0.929	37.962	8.266	8.266	0.000	0.000	0.000	0.000
222	C	226	ASN	0	0.051	0.017	38.205	-0.296	-0.296	0.000	0.000	0.000	0.000
223	C	227	GLY	0	0.038	0.003	35.370	0.087	0.087	0.000	0.000	0.000	0.000
224	C	228	ILE	0	-0.035	0.005	31.161	0.013	0.013	0.000	0.000	0.000	0.000
225	C	229	LYS	1	0.929	0.972	23.264	12.584	12.584	0.000	0.000	0.000	0.000
226	C	230	PHE	0	0.026	0.001	25.170	-0.046	-0.046	0.000	0.000	0.000	0.000
227	C	231	PRO	0	-0.011	-0.017	21.114	-0.184	-0.184	0.000	0.000	0.000	0.000
228	C	232	ASN	0	0.028	0.012	20.080	0.410	0.410	0.000	0.000	0.000	0.000
229	C	233	GLY	0	-0.002	-0.009	21.047	-0.077	-0.077	0.000	0.000	0.000	0.000
230	C	234	GLU	0	-0.009	-0.001	23.974	0.472	0.472	0.000	0.000	0.000	0.000
231	C	235	TRP	0	0.007	-0.001	26.166	0.076	0.076	0.000	0.000	0.000	0.000
232	C	236	VAL	0	-0.035	0.000	29.866	0.107	0.107	0.000	0.000	0.000	0.000
233	C	237	SER	0	-0.015	0.003	33.002	0.097	0.097	0.000	0.000	0.000	0.000
234	C	238	LEU	0	-0.008	-0.003	35.563	0.073	0.073	0.000	0.000	0.000	0.000
235	C	239	ASP	-1	-0.775	-0.887	38.017	-7.385	-7.385	0.000	0.000	0.000	0.000
236	C	240	VAL	0	-0.016	-0.023	41.212	-0.072	-0.072	0.000	0.000	0.000	0.000
237	C	241	LYS	1	0.892	0.955	43.415	6.628	6.628	0.000	0.000	0.000	0.000
238	C	242	THR	0	0.002	-0.009	39.942	0.082	0.082	0.000	0.000	0.000	0.000
239	C	243	ARG	1	0.859	0.925	42.194	6.633	6.633	0.000	0.000	0.000	0.000
240	C	244	ILE	0	0.015	0.015	37.932	-0.064	-0.064	0.000	0.000	0.000	0.000
241	C	245	GLN	0	-0.019	-0.010	40.643	-0.012	-0.012	0.000	0.000	0.000	0.000
242	C	246	GLU	-1	-0.929	-0.958	42.803	-6.520	-6.520	0.000	0.000	0.000	0.000
243	C	247	LYS	1	0.880	0.941	40.619	7.875	7.875	0.000	0.000	0.000	0.000
244	C	248	HIS	0	-0.030	-0.013	41.209	0.038	0.038	0.000	0.000	0.000	0.000
245	C	249	LEU	0	0.042	0.019	35.821	-0.131	-0.131	0.000	0.000	0.000	0.000
246	C	250	LEU	0	-0.002	0.005	36.758	-0.185	-0.185	0.000	0.000	0.000	0.000
247	C	251	PRO	0	-0.007	-0.030	37.241	-0.160	-0.160	0.000	0.000	0.000	0.000
248	C	252	LEU	0	-0.054	0.004	35.612	-0.021	-0.021	0.000	0.000	0.000	0.000
249	C	253	PHE	0	-0.015	-0.004	30.720	-0.246	-0.246	0.000	0.000	0.000	0.000
250	C	254	LYS	1	0.898	0.948	26.678	11.505	11.505	0.000	0.000	0.000	0.000
251	C	255	GLU	-1	-0.809	-0.893	32.304	-8.822	-8.822	0.000	0.000	0.000	0.000
252	C	257	PRO	0	0.023	0.012	26.469	0.299	0.299	0.000	0.000	0.000	0.000
253	C	258	ALA	0	0.035	0.028	29.651	0.003	0.003	0.000	0.000	0.000	0.000
254	C	259	GLY	0	0.018	0.007	29.569	-0.242	-0.242	0.000	0.000	0.000	0.000
255	C	260	THR	0	-0.074	-0.051	26.312	-0.508	-0.508	0.000	0.000	0.000	0.000
256	C	261	GLU	-1	-0.780	-0.874	26.186	-10.866	-10.866	0.000	0.000	0.000	0.000
257	C	262	VAL	0	-0.048	-0.039	26.505	-0.355	-0.355	0.000	0.000	0.000	0.000
258	C	263	ARG	1	0.806	0.899	19.504	14.610	14.610	0.000	0.000	0.000	0.000
259	C	264	SER	0	-0.042	-0.018	25.889	0.180	0.180	0.000	0.000	0.000	0.000
260	C	265	THR	0	-0.060	-0.048	25.985	-0.411	-0.411	0.000	0.000	0.000	0.000
261	C	266	LEU	0	0.032	0.027	25.142	0.513	0.513	0.000	0.000	0.000	0.000
262	C	267	GLN	0	0.002	-0.013	26.967	-0.382	-0.382	0.000	0.000	0.000	0.000
263	C	268	SER	0	0.034	0.019	22.686	0.117	0.117	0.000	0.000	0.000	0.000
264	C	269	ASP	-1	-0.719	-0.812	22.853	-12.866	-12.866	0.000	0.000	0.000	0.000
265	C	270	GLY	0	-0.002	-0.007	23.402	-0.257	-0.257	0.000	0.000	0.000	0.000
266	C	271	ALA	0	0.004	0.003	21.317	0.011	0.011	0.000	0.000	0.000	0.000
267	C	272	GLN	0	0.019	0.003	18.412	0.024	0.024	0.000	0.000	0.000	0.000
268	C	273	VAL	0	-0.040	-0.012	20.520	-0.237	-0.237	0.000	0.000	0.000	0.000
269	C	274	LEU	0	0.055	0.037	23.558	-0.077	-0.077	0.000	0.000	0.000	0.000
270	C	275	THR	0	0.014	0.001	18.742	-0.186	-0.186	0.000	0.000	0.000	0.000
271	C	276	SER	0	-0.044	-0.027	19.849	-0.200	-0.200	0.000	0.000	0.000	0.000
272	C	277	GLU	-1	-0.922	-0.969	20.767	-11.237	-11.237	0.000	0.000	0.000	0.000
273	C	278	ILE	0	0.005	-0.011	21.827	0.172	0.172	0.000	0.000	0.000	0.000
274	C	279	GLN	0	-0.016	-0.016	15.942	-0.491	-0.491	0.000	0.000	0.000	0.000
275	C	280	ARG	1	0.911	0.970	20.421	12.075	12.075	0.000	0.000	0.000	0.000
276	C	281	ILE	0	0.021	0.010	23.003	0.296	0.296	0.000	0.000	0.000	0.000
277	C	282	LEU	0	0.016	0.017	19.844	0.287	0.287	0.000	0.000	0.000	0.000
278	C	283	ASP	-1	-0.742	-0.860	20.156	-15.547	-15.547	0.000	0.000	0.000	0.000
279	C	284	TYR	0	0.020	0.004	22.490	0.242	0.242	0.000	0.000	0.000	0.000
280	C	285	SER	0	-0.046	-0.034	25.442	0.333	0.333	0.000	0.000	0.000	0.000
281	C	286	LEU	0	0.003	-0.006	20.719	0.306	0.306	0.000	0.000	0.000	0.000
282	C	288	GLN	0	0.032	-0.001	25.978	0.475	0.475	0.000	0.000	0.000	0.000
283	C	289	ASN	0	-0.007	0.015	26.656	0.544	0.544	0.000	0.000	0.000	0.000
284	C	290	THR	0	-0.012	-0.019	24.965	0.166	0.166	0.000	0.000	0.000	0.000
285	C	291	TRP	0	-0.014	-0.020	27.866	0.378	0.378	0.000	0.000	0.000	0.000
286	C	292	ASP	-1	-0.818	-0.896	31.176	-9.204	-9.204	0.000	0.000	0.000	0.000
287	C	293	LYS	1	0.793	0.892	26.608	11.679	11.679	0.000	0.000	0.000	0.000
288	C	294	VAL	0	-0.040	-0.018	30.466	0.186	0.186	0.000	0.000	0.000	0.000
289	C	295	GLU	-1	-0.895	-0.933	32.999	-8.382	-8.382	0.000	0.000	0.000	0.000
290	C	296	ARG	1	0.836	0.903	31.413	9.753	9.753	0.000	0.000	0.000	0.000
291	C	297	LYS	1	0.877	0.947	35.372	8.399	8.399	0.000	0.000	0.000	0.000
292	C	298	GLU	-1	-0.790	-0.874	31.213	-9.854	-9.854	0.000	0.000	0.000	0.000
293	C	299	PRO	0	-0.012	-0.005	29.593	-0.209	-0.209	0.000	0.000	0.000	0.000
294	C	300	LEU	0	0.004	0.003	26.192	-0.232	-0.232	0.000	0.000	0.000	0.000
295	C	301	SER	0	-0.018	-0.036	22.632	-0.341	-0.341	0.000	0.000	0.000	0.000
296	C	302	PRO	0	0.004	-0.028	18.784	-0.017	-0.017	0.000	0.000	0.000	0.000
297	C	303	LEU	0	0.014	0.022	17.502	-0.680	-0.680	0.000	0.000	0.000	0.000
298	C	304	ASP	-1	-0.722	-0.803	20.042	-12.556	-12.556	0.000	0.000	0.000	0.000
299	C	305	LEU	0	0.021	0.003	21.528	0.151	0.151	0.000	0.000	0.000	0.000
300	C	306	SER	0	-0.070	-0.045	17.544	-0.344	-0.344	0.000	0.000	0.000	0.000
301	C	307	TYR	0	0.030	0.006	19.184	-0.582	-0.582	0.000	0.000	0.000	0.000
302	C	308	LEU	0	0.000	0.000	21.772	0.151	0.151	0.000	0.000	0.000	0.000
303	C	309	ALA	0	-0.036	0.000	19.198	0.328	0.328	0.000	0.000	0.000	0.000
304	C	310	SER	0	-0.017	-0.002	20.136	0.279	0.279	0.000	0.000	0.000	0.000
305	C	311	LYS	1	0.802	0.886	16.436	15.168	15.168	0.000	0.000	0.000	0.000
306	C	312	SER	0	0.047	0.035	16.019	-1.180	-1.180	0.000	0.000	0.000	0.000
307	C	313	PRO	0	-0.047	-0.046	15.139	0.530	0.530	0.000	0.000	0.000	0.000
308	C	314	GLY	0	0.058	0.045	17.869	0.718	0.718	0.000	0.000	0.000	0.000
309	C	315	LYS	1	0.853	0.934	21.223	11.601	11.601	0.000	0.000	0.000	0.000
310	C	316	GLY	0	0.051	0.018	23.346	0.173	0.173	0.000	0.000	0.000	0.000
311	C	317	LEU	0	-0.022	0.001	23.980	0.192	0.192	0.000	0.000	0.000	0.000
312	C	318	ALA	0	0.018	0.042	20.680	-0.713	-0.713	0.000	0.000	0.000	0.000
313	C	319	TYR	0	0.045	-0.001	21.753	0.929	0.929	0.000	0.000	0.000	0.000
314	C	320	THR	0	-0.007	-0.021	22.091	-0.567	-0.567	0.000	0.000	0.000	0.000
315	C	321	VAL	0	0.002	0.004	24.215	0.499	0.499	0.000	0.000	0.000	0.000
316	C	322	ILE	0	0.002	0.024	26.975	-0.060	-0.060	0.000	0.000	0.000	0.000
317	C	323	ASN	0	0.024	0.003	28.812	0.298	0.298	0.000	0.000	0.000	0.000
318	C	324	GLY	0	0.033	0.012	30.228	0.316	0.316	0.000	0.000	0.000	0.000
319	C	325	THR	0	-0.030	-0.010	31.472	0.200	0.200	0.000	0.000	0.000	0.000
320	C	326	LEU	0	0.004	0.016	27.327	-0.339	-0.339	0.000	0.000	0.000	0.000
321	C	327	SER	0	-0.021	-0.024	28.000	0.523	0.523	0.000	0.000	0.000	0.000
322	C	328	PHE	0	-0.024	-0.012	26.438	-0.398	-0.398	0.000	0.000	0.000	0.000
323	C	329	ALA	0	0.055	0.028	24.229	0.338	0.338	0.000	0.000	0.000	0.000
324	C	330	HIS	0	0.023	0.001	25.100	-0.503	-0.503	0.000	0.000	0.000	0.000
325	C	331	THR	0	-0.033	-0.019	20.616	-0.217	-0.217	0.000	0.000	0.000	0.000
326	C	332	ARG	1	0.927	0.967	20.096	14.041	14.041	0.000	0.000	0.000	0.000
327	C	333	TYR	0	-0.048	-0.023	16.147	-0.611	-0.611	0.000	0.000	0.000	0.000
328	C	334	VAL	0	0.063	0.025	13.691	0.631	0.631	0.000	0.000	0.000	0.000
329	C	335	ARG	1	0.834	0.894	9.672	24.036	24.036	0.000	0.000	0.000	0.000
330	C	336	MET	0	-0.051	-0.005	8.908	0.238	0.238	0.000	0.000	0.000	0.000
336	C	342	VAL	0	-0.020	-0.019	7.665	3.717	3.717	0.000	0.000	0.000	0.000
337	C	343	LEU	0	-0.004	0.022	5.946	-2.396	-2.396	0.000	0.000	0.000	0.000
338	C	344	LYS	1	0.937	0.966	9.782	21.105	21.105	0.000	0.000	0.000	0.000
339	C	345	GLU	-1	-0.845	-0.918	11.328	-20.780	-20.780	0.000	0.000	0.000	0.000
340	C	346	PRO	0	-0.018	0.007	10.958	-2.450	-2.450	0.000	0.000	0.000	0.000
341	C	347	LYS	1	0.897	0.940	10.060	25.048	25.048	0.000	0.000	0.000	0.000
342	C	348	GLY	0	-0.006	-0.013	7.012	-4.069	-4.069	0.000	0.000	0.000	0.000
344	C	350	ARG	1	0.923	0.956	8.480	19.450	19.450	0.000	0.000	0.000	0.000
345	C	351	GLU	-1	-0.884	-0.947	11.582	-19.546	-19.546	0.000	0.000	0.000	0.000
346	C	352	SER	0	-0.016	0.000	10.439	0.206	0.206	0.000	0.000	0.000	0.000
347	C	353	PRO	0	0.005	0.007	5.665	-1.723	-1.723	0.000	0.000	0.000	0.000
348	C	354	SER	0	-0.045	-0.021	6.386	-2.437	-2.437	0.000	0.000	0.000	0.000
349	C	355	GLY	0	0.047	0.016	9.181	2.505	2.505	0.000	0.000	0.000	0.000
350	C	356	ILE	0	0.024	-0.004	10.261	-1.875	-1.875	0.000	0.000	0.000	0.000
351	C	357	SER	0	0.006	0.003	9.468	-2.467	-2.467	0.000	0.000	0.000	0.000
352	C	358	SER	0	-0.014	-0.002	10.849	1.734	1.734	0.000	0.000	0.000	0.000
353	C	359	ASP	-1	-0.868	-0.944	11.666	-21.263	-21.263	0.000	0.000	0.000	0.000
354	C	360	ILE	0	-0.095	-0.047	10.097	0.678	0.678	0.000	0.000	0.000	0.000
355	C	361	TRP	0	-0.021	-0.049	13.380	1.008	1.008	0.000	0.000	0.000	0.000
356	C	362	THR	0	-0.029	-0.016	16.575	0.070	0.070	0.000	0.000	0.000	0.000
357	C	363	GLN	0	0.029	0.020	19.753	0.157	0.157	0.000	0.000	0.000	0.000
358	C	364	TRP	0	-0.019	-0.001	15.552	-0.286	-0.286	0.000	0.000	0.000	0.000
359	C	365	PHE	0	0.036	0.023	22.275	0.698	0.698	0.000	0.000	0.000	0.000
360	C	366	LYS	1	0.844	0.937	24.382	10.761	10.761	0.000	0.000	0.000	0.000
361	C	367	TYR	0	0.002	-0.011	24.028	0.031	0.031	0.000	0.000	0.000	0.000
362	C	368	GLY	0	0.022	-0.003	26.165	0.264	0.264	0.000	0.000	0.000	0.000
363	C	369	ASP	-1	-0.877	-0.933	25.849	-11.749	-11.749	0.000	0.000	0.000	0.000
364	C	370	MET	0	-0.037	-0.012	22.142	-0.341	-0.341	0.000	0.000	0.000	0.000
365	C	371	GLU	-1	-0.818	-0.912	21.700	-13.122	-13.122	0.000	0.000	0.000	0.000
366	C	372	ILE	0	-0.033	-0.014	20.208	-0.805	-0.805	0.000	0.000	0.000	0.000
367	C	373	GLY	0	0.034	0.027	18.714	0.521	0.521	0.000	0.000	0.000	0.000
368	C	374	PRO	0	-0.015	0.005	16.666	0.729	0.729	0.000	0.000	0.000	0.000
369	C	375	ASN	0	0.021	-0.023	17.040	-0.151	-0.151	0.000	0.000	0.000	0.000
370	C	376	GLY	0	0.040	0.023	18.175	-0.403	-0.403	0.000	0.000	0.000	0.000
371	C	377	LEU	0	-0.050	-0.014	12.972	-0.366	-0.366	0.000	0.000	0.000	0.000
372	C	378	LEU	0	0.026	0.015	16.141	1.045	1.045	0.000	0.000	0.000	0.000
373	C	379	LYS	1	0.847	0.927	16.059	13.328	13.328	0.000	0.000	0.000	0.000
374	C	380	THR	0	-0.022	-0.029	17.412	0.987	0.987	0.000	0.000	0.000	0.000
375	C	381	ALA	0	0.082	0.038	18.689	-0.601	-0.601	0.000	0.000	0.000	0.000
376	C	382	GLY	0	-0.014	-0.016	17.063	-0.152	-0.152	0.000	0.000	0.000	0.000
377	C	383	GLY	0	-0.027	-0.012	14.332	-1.019	-1.019	0.000	0.000	0.000	0.000
378	C	384	TYR	0	-0.005	0.009	12.223	1.724	1.724	0.000	0.000	0.000	0.000
379	C	385	LYS	1	0.929	0.959	11.943	16.051	16.051	0.000	0.000	0.000	0.000
380	C	386	PHE	0	0.061	0.026	8.250	1.632	1.632	0.000	0.000	0.000	0.000
381	C	387	PRO	0	0.011	0.011	12.731	0.104	0.104	0.000	0.000	0.000	0.000
382	C	388	TRP	0	0.022	0.007	9.939	-1.244	-1.244	0.000	0.000	0.000	0.000
383	C	389	HIS	0	0.003	-0.003	12.045	-1.544	-1.544	0.000	0.000	0.000	0.000
384	C	390	LEU	0	-0.007	-0.003	12.354	-0.196	-0.196	0.000	0.000	0.000	0.000
385	C	391	ILE	0	-0.019	-0.005	7.250	-1.613	-1.613	0.000	0.000	0.000	0.000
386	C	392	GLY	0	0.005	0.006	9.444	-1.507	-1.507	0.000	0.000	0.000	0.000
387	C	393	MET	0	0.030	0.012	11.068	-0.088	-0.088	0.000	0.000	0.000	0.000
388	C	394	GLY	0	-0.033	-0.013	10.013	0.339	0.339	0.000	0.000	0.000	0.000
389	C	395	ILE	0	-0.017	-0.011	6.160	-2.311	-2.311	0.000	0.000	0.000	0.000
390	C	396	VAL	0	0.030	0.022	8.663	0.437	0.437	0.000	0.000	0.000	0.000
391	C	397	ASP	-1	-0.784	-0.883	12.181	-20.067	-20.067	0.000	0.000	0.000	0.000
392	C	398	ASN	0	-0.105	-0.041	7.488	1.414	1.414	0.000	0.000	0.000	0.000
393	C	399	GLU	-1	-0.846	-0.928	10.336	-19.733	-19.733	0.000	0.000	0.000	0.000
394	C	400	LEU	0	-0.051	-0.023	11.770	1.665	1.665	0.000	0.000	0.000	0.000
395	C	401	HIS	0	-0.052	-0.011	12.180	1.401	1.401	0.000	0.000	0.000	0.000
396	C	402	GLU	-1	-0.902	-0.953	9.653	-25.796	-25.796	0.000	0.000	0.000	0.000
397	C	403	LEU	0	-0.010	-0.012	13.552	1.341	1.341	0.000	0.000	0.000	0.000
398	C	404	SER	0	-0.098	-0.041	16.657	1.313	1.313	0.000	0.000	0.000	0.000
399	C	405	GLU	-1	-0.935	-0.984	15.719	-16.995	-16.995	0.000	0.000	0.000	0.000
400	C	406	ALA	0	0.012	0.015	17.033	0.152	0.152	0.000	0.000	0.000	0.000
401	C	407	ASN	0	-0.072	-0.047	18.563	0.434	0.434	0.000	0.000	0.000	0.000
402	C	408	PRO	0	0.034	0.011	22.366	-0.237	-0.237	0.000	0.000	0.000	0.000
403	C	409	LEU	0	-0.030	-0.017	22.139	0.177	0.177	0.000	0.000	0.000	0.000
404	C	410	ASP	-1	-0.827	-0.880	25.504	-9.612	-9.612	0.000	0.000	0.000	0.000
405	C	411	HIS	1	0.806	0.900	24.727	11.215	11.215	0.000	0.000	0.000	0.000
406	C	412	PRO	0	0.001	0.022	29.962	0.176	0.176	0.000	0.000	0.000	0.000
407	C	413	GLN	-1	-0.899	-0.950	32.818	-8.457	-8.457	0.000	0.000	0.000	0.000

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