FMO DATABASE

FMODB ID: YR652

Calculation Name: 1J1N-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-mannopyranuronic acid | alpha-l-gulopyranuronic acid | alpha-d-mannopyranuronic acid | calcium ion

Ligand 3-letter code: BEM | LGU | MAV | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J1N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KWT5

Base Structure: X-ray

Registration Date: 2025-10-05

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	492
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10551897.125082
FMO2-HF: Nuclear repulsion	10351985.761733
FMO2-HF: Total energy	-199911.363349
FMO2-MP2: Total energy	-200498.041395

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(A:1:LYS)

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

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.
13.362	22.899	12.088	-9.056	-12.57	-0.086

Interaction energy analysis for fragmet #1(A:1:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.750 / q_NPA : 1.884

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	3	ALA	0	-0.016	-0.020	3.136	-15.668	-12.822	0.214	-1.412	-1.649	-0.009
4	A	4	THR	0	-0.026	-0.032	5.222	2.594	2.719	-0.001	-0.004	-0.120	0.000
5	A	5	TRP	0	-0.079	-0.025	2.135	-24.953	-19.097	11.875	-7.497	-10.234	-0.077
6	A	6	VAL	0	-0.018	-0.009	4.080	-5.330	-5.107	0.000	-0.064	-0.159	0.000
8	A	8	ASP	-1	-0.896	-0.943	3.472	-84.364	-84.025	0.001	-0.070	-0.271	0.000
9	A	9	LYS	1	0.935	0.974	4.454	45.695	45.843	-0.001	-0.009	-0.137	0.000
7	A	7	THR	0	-0.051	-0.029	5.705	6.920	6.920	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.008	0.013	7.578	1.898	1.898	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.013	0.003	9.412	4.164	4.164	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.024	-0.019	12.432	-0.683	-0.683	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.001	0.015	15.186	1.120	1.120	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.903	0.959	18.030	24.516	24.516	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.015	-0.002	20.691	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.013	0.021	22.537	0.926	0.926	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.015	-0.016	24.095	-0.448	-0.448	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.015	0.024	26.320	-0.336	-0.336	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.002	-0.017	25.758	0.057	0.057	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.906	0.937	28.653	21.265	21.265	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.853	-0.903	33.327	-16.844	-16.844	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.851	0.927	33.019	18.552	18.552	0.000	0.000	0.000	0.000
23	A	23	TRP	0	-0.020	-0.012	27.764	0.157	0.157	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.008	0.001	26.305	0.364	0.364	0.000	0.000	0.000	0.000
25	A	25	TRP	0	0.024	0.005	16.630	-0.218	-0.218	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.830	-0.913	21.799	-25.983	-25.983	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.833	-0.913	17.435	-32.425	-32.425	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.061	-0.055	17.348	-3.233	-3.233	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.066	0.057	19.402	-0.200	-0.200	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.004	0.001	16.894	-1.987	-1.987	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.039	0.022	15.407	-2.550	-2.550	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.008	0.019	15.035	-2.395	-2.395	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.818	0.910	13.005	31.655	31.655	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.751	-0.842	10.579	-55.366	-55.366	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.038	0.018	10.338	-3.808	-3.808	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.067	-0.002	9.219	-3.900	-3.900	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.796	0.863	5.684	58.406	58.406	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.011	0.004	5.479	-13.527	-13.527	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.020	0.005	6.864	-5.564	-5.564	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.025	-0.022	5.045	1.724	1.724	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.015	-0.003	6.913	3.893	3.893	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.857	0.927	10.784	36.674	36.674	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.002	0.001	13.290	1.203	1.203	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.008	-0.006	16.978	0.606	0.606	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.035	-0.020	19.701	0.811	0.811	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.002	-0.006	23.096	0.386	0.386	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.009	0.016	26.183	0.943	0.943	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.039	0.016	28.416	-0.270	-0.270	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.987	0.973	28.686	20.286	20.286	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.055	-0.019	30.774	0.182	0.182	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.015	0.013	34.144	0.553	0.553	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.031	-0.026	34.924	-0.387	-0.387	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.025	0.011	36.340	0.118	0.118	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.015	-0.020	32.650	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.010	0.007	33.953	-0.232	-0.232	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.909	-0.944	36.374	-15.855	-15.855	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.000	-0.010	32.826	-0.350	-0.350	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.012	0.010	30.251	-0.329	-0.329	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.039	0.012	33.347	-0.456	-0.456	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.008	-0.003	35.858	0.068	0.068	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.020	0.010	29.582	-0.244	-0.244	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.042	-0.013	30.214	-0.254	-0.254	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.001	-0.004	33.691	0.110	0.110	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.061	-0.036	32.501	0.180	0.180	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.006	0.001	34.064	0.218	0.218	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.949	-0.978	28.427	-22.460	-22.460	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.021	-0.002	27.964	-0.398	-0.398	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.006	0.000	24.237	-0.585	-0.585	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.799	-0.887	19.835	-29.022	-29.022	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.015	-0.013	19.010	-0.296	-0.296	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.019	0.011	22.327	0.679	0.679	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.017	-0.006	24.887	-0.549	-0.549	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.009	0.003	25.768	0.518	0.518	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.817	-0.913	28.508	-19.723	-19.723	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.041	-0.054	31.217	0.572	0.572	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.014	0.033	29.165	0.466	0.466	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.889	0.963	31.324	18.109	18.109	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.783	-0.874	32.313	-16.803	-16.803	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.892	0.952	33.513	17.665	17.665	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.017	-0.022	27.275	-0.144	-0.144	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.015	-0.008	31.019	-0.144	-0.144	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.044	-0.023	33.243	0.024	0.024	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.061	0.002	32.667	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.008	-0.003	30.502	-0.414	-0.414	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.020	-0.013	31.376	0.112	0.112	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.938	-0.959	34.396	-16.045	-16.045	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.019	0.003	31.573	0.125	0.125	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.004	-0.003	30.467	-0.326	-0.326	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.034	-0.032	26.389	-0.937	-0.937	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.010	0.005	22.405	0.562	0.562	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.003	0.011	25.360	-0.360	-0.360	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.010	-0.011	21.192	-0.990	-0.990	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.016	0.022	21.772	-1.378	-1.378	0.000	0.000	0.000	0.000
94	A	94	LYS	1	1.008	0.990	21.330	24.615	24.615	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.003	0.006	17.832	-1.016	-1.016	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.027	-0.001	17.379	-1.802	-1.802	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.882	-0.944	18.169	-26.282	-26.282	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.047	-0.011	16.105	-0.169	-0.169	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.016	-0.017	13.135	-1.442	-1.442	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.005	0.022	13.115	-2.696	-2.696	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.028	0.019	12.767	2.357	2.357	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.046	-0.040	12.241	2.057	2.057	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.012	0.009	17.099	1.867	1.867	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.792	0.899	18.768	28.754	28.754	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.005	-0.003	19.652	1.563	1.563	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.012	0.021	21.115	1.378	1.378	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.064	0.011	23.018	1.055	1.055	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.934	0.973	24.301	21.940	21.940	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.066	-0.052	24.771	0.838	0.838	0.000	0.000	0.000	0.000
110	A	110	HIS	1	0.836	0.928	26.192	22.825	22.825	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.077	0.042	29.009	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.865	-0.953	30.711	-19.004	-19.004	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.015	0.010	27.900	0.110	0.110	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.852	-0.931	26.588	-21.521	-21.521	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.883	0.941	28.937	17.690	17.690	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.022	0.020	32.458	0.253	0.253	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.038	-0.021	26.443	0.210	0.210	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.786	0.913	28.473	20.199	20.199	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.019	0.018	31.498	0.521	0.521	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.019	-0.023	33.779	-0.067	-0.067	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.775	-0.854	32.948	-18.455	-18.455	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.016	0.003	32.792	-0.098	-0.098	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.100	-0.061	28.765	-1.188	-1.188	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.006	0.002	24.868	0.388	0.388	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.003	-0.018	26.055	-0.843	-0.843	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.040	-0.025	24.746	-0.394	-0.394	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.003	0.006	19.943	0.182	0.182	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.007	0.004	23.212	-0.135	-0.135	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.025	-0.024	24.269	-0.656	-0.656	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.012	-0.008	25.115	1.007	1.007	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.007	-0.006	26.516	-0.725	-0.725	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.828	-0.914	27.755	-22.078	-22.078	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.006	0.007	29.861	0.243	0.243	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.034	-0.018	33.331	0.110	0.110	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.035	0.012	36.908	0.248	0.248	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.030	0.023	37.340	-0.555	-0.555	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.762	0.874	38.803	15.852	15.852	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.045	0.029	41.817	0.068	0.068	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.053	-0.034	44.888	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.000	-0.003	43.033	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.014	-0.009	48.009	0.141	0.141	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.822	0.898	49.968	12.155	12.155	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.810	-0.893	51.670	-11.911	-11.911	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.744	-0.850	52.266	-11.817	-11.817	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.008	-0.002	54.469	0.228	0.228	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.009	0.000	55.110	0.222	0.222	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.954	0.974	57.371	11.221	11.221	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.842	0.931	55.421	11.537	11.537	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.001	0.005	60.310	0.205	0.205	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.076	-0.028	62.408	0.158	0.158	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.014	0.005	60.610	0.107	0.107	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.963	0.971	60.037	9.962	9.962	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.040	0.008	55.192	0.008	0.008	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.008	0.030	56.036	0.112	0.112	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.002	-0.010	57.201	-0.303	-0.303	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.022	-0.006	59.056	-0.064	-0.064	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.036	0.017	58.005	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.868	-0.920	60.290	-10.027	-10.027	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.852	-0.915	61.523	-10.375	-10.375	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.021	-0.008	55.310	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.026	-0.034	59.292	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.014	-0.020	61.456	0.080	0.080	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.012	-0.008	57.684	0.048	0.048	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.017	-0.009	55.322	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.835	0.917	59.105	9.851	9.851	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.036	-0.022	62.064	0.068	0.068	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.010	-0.027	54.877	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.804	0.917	59.569	10.621	10.621	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.909	-0.958	60.820	-9.725	-9.725	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.900	0.949	62.829	9.883	9.883	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.764	-0.854	61.116	-10.306	-10.306	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.024	-0.001	57.916	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.101	-0.071	55.529	-0.091	-0.091	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.006	0.018	57.159	-0.107	-0.107	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.076	-0.061	57.097	0.215	0.215	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.005	0.001	60.375	0.077	0.077	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.782	0.882	58.078	10.971	10.971	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.036	0.027	61.761	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.824	-0.899	57.335	-11.079	-11.079	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.816	-0.909	56.059	-11.097	-11.097	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.022	-0.009	53.074	0.176	0.176	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.045	-0.011	53.647	-0.241	-0.241	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.015	-0.010	48.711	-0.191	-0.191	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.014	-0.005	46.590	0.058	0.058	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.750	-0.889	44.239	-14.491	-14.491	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.790	0.867	35.940	16.746	16.746	0.000	0.000	0.000	0.000
187	A	187	HIS	0	-0.003	0.001	37.792	-0.112	-0.112	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.003	0.000	42.872	0.230	0.230	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.845	-0.936	44.238	-14.209	-14.209	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.687	-0.798	44.226	-14.136	-14.136	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.043	-0.020	47.234	0.292	0.292	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.006	-0.014	48.627	0.307	0.307	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.799	0.890	42.904	14.697	14.697	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.017	0.004	49.929	0.169	0.169	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.017	-0.011	52.778	0.275	0.275	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.035	-0.024	49.962	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.000	-0.005	52.731	0.136	0.136	0.000	0.000	0.000	0.000
198	A	198	TRP	0	0.007	-0.014	56.559	0.218	0.218	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.032	-0.013	56.561	0.174	0.174	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.015	0.004	55.454	0.051	0.051	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.885	0.939	46.413	13.188	13.188	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.047	-0.041	48.158	0.105	0.105	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.005	-0.016	43.378	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.023	0.018	44.940	0.173	0.173	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.071	-0.065	39.867	-0.216	-0.216	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.759	-0.863	36.687	-17.053	-17.053	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.031	-0.003	36.845	-0.552	-0.552	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.011	-0.036	39.644	0.255	0.255	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.040	-0.007	42.929	-0.174	-0.174	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.774	-0.842	41.165	-15.240	-15.240	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.010	-0.016	44.087	0.455	0.455	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.020	-0.015	45.125	-0.232	-0.232	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.018	0.004	46.156	0.147	0.147	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.861	-0.925	48.918	-11.600	-11.600	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.002	-0.005	52.532	0.040	0.040	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.056	0.037	50.726	0.150	0.150	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.879	0.946	51.805	11.596	11.596	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.026	0.012	47.737	-0.154	-0.154	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.820	0.907	49.917	11.711	11.711	0.000	0.000	0.000	0.000
220	A	220	HIS	0	0.052	0.005	46.924	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	221	PRO	0	-0.040	-0.008	48.339	0.300	0.300	0.000	0.000	0.000	0.000
222	A	222	TRP	0	0.031	0.001	49.044	0.272	0.272	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.013	0.013	53.039	0.191	0.191	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.824	-0.911	54.912	-11.088	-11.088	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.000	-0.013	57.400	-0.041	-0.041	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.016	0.010	57.755	0.069	0.069	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.029	0.024	52.391	0.029	0.029	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.868	0.923	56.991	10.063	10.063	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.843	-0.913	60.077	-10.081	-10.081	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.016	-0.011	58.173	0.086	0.086	0.000	0.000	0.000	0.000
231	A	231	MET	0	0.022	0.007	54.852	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.825	0.908	58.513	9.803	9.803	0.000	0.000	0.000	0.000
233	A	233	HIS	1	0.870	0.945	60.198	10.453	10.453	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.035	0.031	54.785	0.036	0.036	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.029	0.018	57.994	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.055	-0.036	59.900	0.062	0.062	0.000	0.000	0.000	0.000
237	A	237	TRP	0	0.029	-0.009	55.783	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.040	-0.019	54.587	0.031	0.031	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.903	0.958	58.604	9.829	9.829	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.807	-0.874	62.064	-9.827	-9.827	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.009	0.001	59.055	0.028	0.028	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.022	58.188	-0.114	-0.114	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.037	-0.012	52.853	-0.221	-0.221	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.754	-0.855	49.747	-12.552	-12.552	0.000	0.000	0.000	0.000
245	A	245	LYS	1	1.008	1.008	53.018	10.956	10.956	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.877	-0.930	50.082	-12.359	-12.359	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.004	0.015	47.753	-0.324	-0.324	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.020	-0.004	47.472	-0.287	-0.287	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.020	-0.025	46.515	-0.227	-0.227	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.742	0.846	45.361	12.671	12.671	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.938	0.970	41.427	14.292	14.292	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.043	0.014	37.539	0.056	0.056	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.949	0.978	37.288	16.163	16.163	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.051	0.029	40.817	0.241	0.241	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.873	0.943	37.164	16.485	16.485	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.842	-0.956	38.326	-15.847	-15.847	0.000	0.000	0.000	0.000
257	A	257	GLN	0	-0.024	0.000	42.411	0.466	0.466	0.000	0.000	0.000	0.000
258	A	258	MET	0	0.036	0.025	45.579	0.215	0.215	0.000	0.000	0.000	0.000
259	A	259	PHE	0	-0.019	-0.007	44.434	0.247	0.247	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.032	0.023	45.570	0.161	0.161	0.000	0.000	0.000	0.000
261	A	261	GLY	0	-0.021	-0.017	46.311	0.146	0.146	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.001	-0.008	49.524	0.193	0.193	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.052	0.029	51.129	0.207	0.207	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.000	0.008	50.139	0.146	0.146	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.025	-0.002	51.213	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.035	-0.044	50.932	-0.031	-0.031	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.023	-0.018	45.482	-0.166	-0.166	0.000	0.000	0.000	0.000
268	A	268	HIS	1	0.733	0.823	45.594	14.123	14.123	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.655	-0.774	40.130	-16.249	-16.249	0.000	0.000	0.000	0.000
270	A	270	TRP	0	0.015	-0.015	34.577	-0.067	-0.067	0.000	0.000	0.000	0.000
271	A	271	PHE	0	0.013	0.010	39.314	-0.067	-0.067	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.023	0.023	34.966	0.213	0.213	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.018	-0.005	35.550	0.057	0.057	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.001	-0.009	37.015	0.151	0.151	0.000	0.000	0.000	0.000
275	A	275	MET	0	0.028	0.019	40.394	0.413	0.413	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.032	-0.017	35.839	0.188	0.188	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.010	-0.008	39.119	0.066	0.066	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.005	-0.003	42.022	0.404	0.404	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.928	-0.948	39.002	-14.859	-14.859	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.009	-0.018	39.896	0.108	0.108	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.036	-0.018	40.520	0.031	0.031	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.016	0.028	43.850	0.365	0.365	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.921	0.952	44.543	13.688	13.688	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.035	-0.023	44.274	0.232	0.232	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.006	0.013	47.056	0.261	0.261	0.000	0.000	0.000	0.000
286	A	286	PRO	0	0.011	0.003	49.383	-0.042	-0.042	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.007	-0.003	50.442	0.235	0.235	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.031	-0.007	45.591	0.109	0.109	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.837	0.898	48.022	12.386	12.386	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.010	0.001	44.839	0.274	0.274	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.022	-0.008	47.245	-0.181	-0.181	0.000	0.000	0.000	0.000
292	A	292	PRO	0	0.019	0.014	45.507	0.070	0.070	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.020	-0.014	47.579	0.258	0.258	0.000	0.000	0.000	0.000
294	A	294	ALA	0	0.053	0.026	49.947	-0.237	-0.237	0.000	0.000	0.000	0.000
295	A	295	PRO	0	-0.013	0.008	49.690	0.201	0.201	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.029	0.001	52.380	0.161	0.161	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.056	-0.039	56.015	-0.105	-0.105	0.000	0.000	0.000	0.000
298	A	298	ASN	0	0.047	0.030	55.697	0.353	0.353	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.005	-0.013	58.448	0.085	0.085	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.859	0.942	59.505	10.590	10.590	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.016	0.026	60.990	0.061	0.061	0.000	0.000	0.000	0.000
302	A	302	GLN	0	-0.006	0.003	55.586	-0.200	-0.200	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.873	0.925	53.397	11.549	11.549	0.000	0.000	0.000	0.000
304	A	304	TRP	0	-0.047	-0.046	50.754	-0.130	-0.130	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.722	-0.854	44.968	-14.005	-14.005	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.694	-0.815	45.902	-13.400	-13.400	0.000	0.000	0.000	0.000
307	A	307	ASP	-1	-0.803	-0.881	41.164	-15.918	-15.918	0.000	0.000	0.000	0.000
308	A	308	SER	0	0.004	-0.014	39.819	-0.048	-0.048	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.683	0.818	32.149	18.755	18.755	0.000	0.000	0.000	0.000
310	A	310	GLN	0	-0.033	-0.041	33.734	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.861	0.913	32.240	16.666	16.666	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.027	-0.021	28.356	-0.819	-0.819	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.825	0.910	29.934	19.470	19.470	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.026	-0.007	30.624	-0.540	-0.540	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.759	-0.855	28.945	-19.984	-19.984	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.023	0.012	25.327	-0.267	-0.267	0.000	0.000	0.000	0.000
317	A	317	TRP	0	-0.012	-0.005	17.750	0.272	0.272	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.011	0.024	23.356	-0.328	-0.328	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.018	-0.005	18.651	-0.645	-0.645	0.000	0.000	0.000	0.000
320	A	320	THR	0	0.008	-0.014	22.417	0.921	0.921	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.014	-0.014	23.653	-1.008	-1.008	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.910	0.956	24.857	21.204	21.204	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.022	-0.010	18.096	-1.386	-1.386	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.959	0.976	19.063	26.451	26.451	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.038	-0.011	13.653	0.412	0.412	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.058	0.041	15.472	-1.620	-1.620	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.002	-0.001	12.165	-0.333	-0.333	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.836	-0.925	9.975	-45.225	-45.225	0.000	0.000	0.000	0.000
329	A	329	THR	0	0.006	-0.007	11.931	-1.311	-1.311	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.012	-0.004	14.892	0.152	0.152	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.960	0.992	8.312	53.125	53.125	0.000	0.000	0.000	0.000
332	A	332	PHE	0	-0.011	-0.005	11.755	-0.983	-0.983	0.000	0.000	0.000	0.000
333	A	333	PHE	0	0.015	-0.008	12.581	0.837	0.837	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.751	-0.868	13.106	-37.504	-37.504	0.000	0.000	0.000	0.000
335	A	335	PHE	0	0.039	0.029	10.616	0.481	0.481	0.000	0.000	0.000	0.000
336	A	336	TYR	0	0.004	0.003	13.012	1.252	1.252	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.026	-0.019	16.348	2.270	2.270	0.000	0.000	0.000	0.000
338	A	338	SER	0	-0.075	-0.039	13.287	0.051	0.051	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.792	0.853	15.389	31.199	31.199	0.000	0.000	0.000	0.000
340	A	340	PRO	0	0.041	0.012	11.749	0.990	0.990	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.061	0.034	14.176	0.272	0.272	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.836	0.926	15.087	30.255	30.255	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.831	-0.893	16.400	-32.572	-32.572	0.000	0.000	0.000	0.000
344	A	344	ILE	0	-0.035	-0.015	13.138	1.525	1.525	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.008	-0.022	17.009	2.036	2.036	0.000	0.000	0.000	0.000
346	A	346	ASN	0	-0.040	-0.028	19.609	3.028	3.028	0.000	0.000	0.000	0.000
347	A	347	PHE	0	0.052	0.011	20.246	1.290	1.290	0.000	0.000	0.000	0.000
348	A	348	GLY	0	0.054	0.038	19.614	0.823	0.823	0.000	0.000	0.000	0.000
349	A	349	VAL	0	-0.007	-0.015	14.223	-1.965	-1.965	0.000	0.000	0.000	0.000
350	A	350	PRO	0	0.015	0.022	13.245	2.149	2.149	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.005	-0.002	15.531	-1.037	-1.037	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.064	-0.030	16.871	1.463	1.463	0.000	0.000	0.000	0.000
353	A	353	THR	0	0.020	-0.024	19.518	1.000	1.000	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.005	0.001	15.965	0.969	0.969	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.791	-0.884	18.615	-29.061	-29.061	0.000	0.000	0.000	0.000
356	A	356	ILE	0	0.003	0.005	16.277	0.994	0.994	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.890	0.940	19.285	25.959	25.959	0.000	0.000	0.000	0.000
358	A	358	ASN	0	0.004	-0.006	22.766	-0.198	-0.198	0.000	0.000	0.000	0.000
359	A	359	GLY	0	0.011	0.011	20.696	0.412	0.412	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.959	0.978	20.932	23.398	23.398	0.000	0.000	0.000	0.000
361	A	361	ALA	0	0.037	0.033	19.691	-0.090	-0.090	0.000	0.000	0.000	0.000
362	A	362	VAL	0	-0.019	0.002	21.167	1.199	1.199	0.000	0.000	0.000	0.000
363	A	363	PHE	0	0.001	-0.007	23.173	-0.848	-0.848	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.820	0.911	20.632	27.632	27.632	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.871	-0.946	25.733	-19.940	-19.940	0.000	0.000	0.000	0.000
366	A	366	SER	0	-0.040	-0.027	25.839	0.508	0.508	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.013	0.005	24.699	0.353	0.353	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.008	-0.006	28.078	0.489	0.489	0.000	0.000	0.000	0.000
369	A	369	LYS	1	0.930	0.973	30.836	18.387	18.387	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.005	0.025	31.069	0.710	0.710	0.000	0.000	0.000	0.000
371	A	371	PRO	0	0.022	0.012	33.099	0.075	0.075	0.000	0.000	0.000	0.000
372	A	372	GLN	0	-0.041	-0.011	30.930	0.177	0.177	0.000	0.000	0.000	0.000
373	A	373	PRO	0	0.017	0.005	32.554	-0.523	-0.523	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.069	0.032	27.510	-0.356	-0.356	0.000	0.000	0.000	0.000
375	A	375	ASN	0	0.001	-0.004	28.144	-0.478	-0.478	0.000	0.000	0.000	0.000
376	A	376	ASN	0	-0.013	-0.012	28.621	-0.557	-0.557	0.000	0.000	0.000	0.000
377	A	377	GLN	0	-0.044	-0.030	27.152	-0.921	-0.921	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.031	-0.006	22.993	-0.863	-0.863	0.000	0.000	0.000	0.000
379	A	379	TYR	0	-0.023	0.001	24.245	-0.890	-0.890	0.000	0.000	0.000	0.000
380	A	380	ASP	-1	-0.864	-0.923	25.526	-21.574	-21.574	0.000	0.000	0.000	0.000
381	A	381	MET	0	-0.084	-0.039	21.067	-0.671	-0.671	0.000	0.000	0.000	0.000
382	A	382	GLY	0	0.038	0.003	20.535	-1.667	-1.667	0.000	0.000	0.000	0.000
383	A	383	ALA	0	-0.020	-0.016	20.803	-1.254	-1.254	0.000	0.000	0.000	0.000
384	A	384	GLN	0	-0.011	0.001	22.373	1.498	1.498	0.000	0.000	0.000	0.000
385	A	385	ILE	0	-0.007	0.019	21.112	1.382	1.382	0.000	0.000	0.000	0.000
386	A	386	PRO	0	-0.050	-0.013	24.837	-0.497	-0.497	0.000	0.000	0.000	0.000
387	A	387	ILE	0	0.011	0.005	19.507	0.233	0.233	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.029	-0.005	22.021	0.899	0.899	0.000	0.000	0.000	0.000
389	A	389	PHE	0	-0.050	-0.027	20.210	-1.756	-1.756	0.000	0.000	0.000	0.000
390	A	390	TRP	0	0.028	0.018	20.910	1.143	1.143	0.000	0.000	0.000	0.000
391	A	391	GLN	0	0.012	0.013	22.396	-0.417	-0.417	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.785	-0.869	23.604	-26.026	-26.026	0.000	0.000	0.000	0.000
393	A	393	TYR	0	-0.022	-0.015	25.672	0.207	0.207	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.857	-0.916	26.602	-21.712	-21.712	0.000	0.000	0.000	0.000
395	A	395	TYR	0	-0.007	-0.005	25.416	0.239	0.239	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.781	-0.870	27.092	-19.011	-19.011	0.000	0.000	0.000	0.000
397	A	397	ARG	1	0.874	0.939	30.337	20.871	20.871	0.000	0.000	0.000	0.000
398	A	398	GLN	0	-0.036	-0.042	25.352	0.414	0.414	0.000	0.000	0.000	0.000
399	A	399	TRP	0	-0.021	-0.008	29.528	0.518	0.518	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.059	-0.027	32.694	0.580	0.580	0.000	0.000	0.000	0.000
401	A	401	THR	0	-0.007	-0.020	35.750	-0.024	-0.024	0.000	0.000	0.000	0.000
402	A	402	PRO	0	0.044	0.011	38.603	0.033	0.033	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.843	-0.908	41.279	-14.679	-14.679	0.000	0.000	0.000	0.000
404	A	404	ALA	0	-0.026	-0.005	39.363	0.229	0.229	0.000	0.000	0.000	0.000
405	A	405	GLN	0	-0.056	-0.044	37.752	-0.360	-0.360	0.000	0.000	0.000	0.000
406	A	406	ALA	0	0.041	0.019	40.733	0.148	0.148	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.000	-0.007	43.930	0.329	0.329	0.000	0.000	0.000	0.000
408	A	408	ILE	0	-0.015	-0.002	38.224	0.168	0.168	0.000	0.000	0.000	0.000
409	A	409	ASP	-1	-0.829	-0.914	41.895	-15.280	-15.280	0.000	0.000	0.000	0.000
410	A	410	MET	0	-0.078	-0.030	44.171	0.338	0.338	0.000	0.000	0.000	0.000
411	A	411	TYR	0	-0.025	-0.038	44.680	0.253	0.253	0.000	0.000	0.000	0.000
412	A	412	VAL	0	-0.003	0.006	41.405	0.142	0.142	0.000	0.000	0.000	0.000
413	A	413	LYS	1	0.902	0.952	44.735	12.944	12.944	0.000	0.000	0.000	0.000
414	A	414	GLY	0	-0.026	-0.025	47.894	0.240	0.240	0.000	0.000	0.000	0.000
415	A	415	LYS	1	0.890	0.952	47.364	13.313	13.313	0.000	0.000	0.000	0.000
416	A	416	TYR	0	0.030	0.016	48.230	0.167	0.167	0.000	0.000	0.000	0.000
417	A	417	VAL	0	-0.013	0.000	42.166	0.069	0.069	0.000	0.000	0.000	0.000
418	A	418	MET	0	-0.023	-0.004	45.599	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	419	PRO	0	-0.031	-0.019	43.176	-0.347	-0.347	0.000	0.000	0.000	0.000
420	A	420	GLY	0	0.032	0.029	41.056	0.232	0.232	0.000	0.000	0.000	0.000
421	A	421	PHE	0	-0.050	-0.033	42.083	0.107	0.107	0.000	0.000	0.000	0.000
422	A	422	GLU	-1	-0.836	-0.913	37.403	-16.990	-16.990	0.000	0.000	0.000	0.000
423	A	423	GLY	0	-0.036	-0.002	37.771	-0.463	-0.463	0.000	0.000	0.000	0.000
424	A	424	VAL	0	-0.034	-0.026	40.038	0.235	0.235	0.000	0.000	0.000	0.000
425	A	425	ASN	0	-0.034	-0.023	37.326	-0.607	-0.607	0.000	0.000	0.000	0.000
426	A	426	MET	0	-0.012	0.002	40.039	0.387	0.387	0.000	0.000	0.000	0.000
427	A	427	THR	0	0.008	-0.007	40.337	-0.341	-0.341	0.000	0.000	0.000	0.000
428	A	428	ARG	1	0.936	0.952	39.955	14.253	14.253	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.839	-0.904	41.326	-14.128	-14.128	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.701	-0.834	44.333	-13.560	-13.560	0.000	0.000	0.000	0.000
431	A	431	ARG	1	0.829	0.899	37.850	16.431	16.431	0.000	0.000	0.000	0.000
432	A	432	ALA	0	0.030	0.023	42.592	-0.048	-0.048	0.000	0.000	0.000	0.000
433	A	433	ILE	0	-0.053	-0.024	43.973	0.193	0.193	0.000	0.000	0.000	0.000
434	A	434	TYR	0	-0.065	-0.058	39.893	0.297	0.297	0.000	0.000	0.000	0.000
435	A	435	ASP	-1	-0.817	-0.922	39.906	-15.862	-15.862	0.000	0.000	0.000	0.000
436	A	436	LYS	1	0.869	0.962	42.661	12.851	12.851	0.000	0.000	0.000	0.000
437	A	437	TYR	0	0.004	-0.003	45.995	0.257	0.257	0.000	0.000	0.000	0.000
438	A	438	TRP	0	0.011	0.007	42.377	0.330	0.330	0.000	0.000	0.000	0.000
439	A	439	ALA	0	0.035	0.018	42.781	0.058	0.058	0.000	0.000	0.000	0.000
440	A	440	ASP	-1	-0.837	-0.888	44.614	-12.529	-12.529	0.000	0.000	0.000	0.000
441	A	441	VAL	0	-0.005	-0.013	48.254	0.181	0.181	0.000	0.000	0.000	0.000
442	A	442	ARG	1	0.901	0.943	43.113	14.849	14.849	0.000	0.000	0.000	0.000
443	A	443	THR	0	-0.008	-0.009	46.400	-0.061	-0.061	0.000	0.000	0.000	0.000
444	A	444	TYR	0	0.048	0.011	48.270	0.237	0.237	0.000	0.000	0.000	0.000
445	A	445	MET	0	-0.064	-0.028	49.962	0.132	0.132	0.000	0.000	0.000	0.000
446	A	446	TYR	0	-0.015	0.004	45.918	0.218	0.218	0.000	0.000	0.000	0.000
447	A	447	GLU	-1	-0.930	-0.964	50.342	-12.252	-12.252	0.000	0.000	0.000	0.000
448	A	448	MET	0	-0.029	0.006	52.829	0.266	0.266	0.000	0.000	0.000	0.000
449	A	449	GLY	0	0.038	0.020	53.337	0.178	0.178	0.000	0.000	0.000	0.000
450	A	450	GLN	0	0.007	-0.014	50.665	-0.043	-0.043	0.000	0.000	0.000	0.000
451	A	451	ALA	0	-0.010	-0.008	53.744	0.152	0.152	0.000	0.000	0.000	0.000
452	A	452	TRP	0	-0.071	-0.042	56.367	0.132	0.132	0.000	0.000	0.000	0.000
453	A	453	VAL	0	-0.020	-0.014	54.116	0.159	0.159	0.000	0.000	0.000	0.000
454	A	454	MET	0	-0.048	-0.023	54.719	0.020	0.020	0.000	0.000	0.000	0.000
455	A	455	GLY	0	-0.009	0.008	57.876	0.151	0.151	0.000	0.000	0.000	0.000
456	A	456	THR	0	-0.041	-0.019	58.798	0.182	0.182	0.000	0.000	0.000	0.000
457	A	457	LYS	1	0.866	0.924	59.554	10.886	10.886	0.000	0.000	0.000	0.000
458	A	458	ASP	-1	-0.825	-0.914	62.268	-9.757	-9.757	0.000	0.000	0.000	0.000
459	A	459	VAL	0	0.026	0.022	60.657	-0.021	-0.021	0.000	0.000	0.000	0.000
460	A	460	ASP	-1	-0.832	-0.898	63.071	-9.772	-9.772	0.000	0.000	0.000	0.000
461	A	461	LYS	1	0.870	0.925	66.055	9.223	9.223	0.000	0.000	0.000	0.000
462	A	462	THR	0	0.003	0.000	62.524	-0.036	-0.036	0.000	0.000	0.000	0.000
463	A	463	TRP	0	0.031	0.029	57.850	-0.176	-0.176	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.842	-0.942	61.987	-9.886	-9.886	0.000	0.000	0.000	0.000
465	A	465	GLU	-1	-0.969	-0.994	61.640	-10.395	-10.395	0.000	0.000	0.000	0.000
466	A	466	TYR	0	0.004	-0.013	54.517	-0.152	-0.152	0.000	0.000	0.000	0.000
467	A	467	GLN	0	0.042	0.018	58.304	-0.221	-0.221	0.000	0.000	0.000	0.000
468	A	468	ARG	1	0.903	0.960	59.713	9.832	9.832	0.000	0.000	0.000	0.000
469	A	469	GLN	0	0.041	0.030	57.087	-0.240	-0.240	0.000	0.000	0.000	0.000
470	A	470	LEU	0	0.022	0.010	53.465	-0.178	-0.178	0.000	0.000	0.000	0.000
471	A	471	LYS	1	0.916	0.962	55.044	10.272	10.272	0.000	0.000	0.000	0.000
472	A	472	LEU	0	-0.050	-0.014	56.772	-0.073	-0.073	0.000	0.000	0.000	0.000
473	A	473	ARG	1	0.826	0.901	52.484	11.903	11.903	0.000	0.000	0.000	0.000
474	A	474	GLY	0	0.057	0.034	51.957	-0.269	-0.269	0.000	0.000	0.000	0.000
475	A	475	LEU	0	0.011	0.013	50.243	-0.163	-0.163	0.000	0.000	0.000	0.000
476	A	476	TYR	0	-0.011	-0.043	51.718	-0.151	-0.151	0.000	0.000	0.000	0.000
477	A	477	GLN	0	0.007	0.015	51.709	0.013	0.013	0.000	0.000	0.000	0.000
478	A	478	VAL	0	0.019	0.006	46.544	-0.152	-0.152	0.000	0.000	0.000	0.000
479	A	479	LEU	0	-0.008	-0.006	48.464	-0.181	-0.181	0.000	0.000	0.000	0.000
480	A	480	GLN	0	-0.025	-0.002	50.464	-0.123	-0.123	0.000	0.000	0.000	0.000
481	A	481	MET	0	-0.024	0.002	46.932	-0.097	-0.097	0.000	0.000	0.000	0.000
482	A	482	MET	0	0.031	0.008	43.625	-0.188	-0.188	0.000	0.000	0.000	0.000
483	A	483	GLN	0	-0.041	-0.030	46.733	0.019	0.019	0.000	0.000	0.000	0.000
484	A	484	GLN	0	-0.020	-0.025	48.598	0.237	0.237	0.000	0.000	0.000	0.000
485	A	485	ALA	0	-0.003	0.003	43.351	-0.059	-0.059	0.000	0.000	0.000	0.000
486	A	486	TYR	0	-0.020	-0.005	44.572	-0.093	-0.093	0.000	0.000	0.000	0.000
487	A	487	ASP	-1	-0.811	-0.897	46.306	-12.301	-12.301	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.829	0.875	43.154	13.889	13.889	0.000	0.000	0.000	0.000
489	A	489	GLN	0	-0.039	0.003	40.137	-0.279	-0.279	0.000	0.000	0.000	0.000
490	A	490	TYR	0	-0.073	-0.047	42.003	-0.259	-0.259	0.000	0.000	0.000	0.000
491	A	491	LYS	1	0.726	0.857	46.934	12.373	12.373	0.000	0.000	0.000	0.000
492	A	492	ASN	-1	-0.902	-0.935	48.457	-12.537	-12.537	0.000	0.000	0.000	0.000

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