FMO DATABASE

FMODB ID: RLMJ8

Calculation Name: 2MPR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-glucopyranose | alpha-d-glucopyranose | calcium ion

Ligand 3-letter code: BGC | GLC | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MPR

Chain ID: A

ChEMBL ID:

UniProt ID: P26466

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	426
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7434279.084394
FMO2-HF: Nuclear repulsion	7265206.924295
FMO2-HF: Total energy	-169072.160099
FMO2-MP2: Total energy	-169566.146632

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:VAL)

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

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.
-156.865	-151.36	9.95	-6.181	-9.271	-0.069

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.797 / q_NPA : 0.896

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	PHE	0	-0.012	-0.010	3.576	4.417	6.068	0.013	-0.428	-1.235	-0.001
4	A	4	HIS	1	0.834	0.875	4.638	36.087	36.166	-0.001	-0.013	-0.065	0.000
45	A	46	LEU	0	-0.020	-0.006	2.573	-4.618	-4.005	0.828	-0.251	-1.189	-0.001
46	A	47	GLY	0	0.062	0.050	3.726	4.837	5.176	0.013	-0.099	-0.252	0.000
47	A	48	GLN	0	-0.019	-0.016	1.919	-54.388	-51.654	9.095	-5.349	-6.481	-0.067
48	A	49	GLU	-1	-0.816	-0.897	3.961	-20.365	-20.276	0.002	-0.041	-0.049	0.000
5	A	5	GLY	0	0.048	0.019	7.922	-0.088	-0.088	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.018	-0.009	11.068	0.668	0.668	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.013	-0.012	14.769	-0.265	-0.265	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.791	0.900	16.840	12.585	12.585	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.019	-0.004	20.564	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.006	-0.015	22.667	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.003	0.022	26.269	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.037	0.003	29.699	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.048	-0.018	32.971	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.009	-0.036	36.534	-0.104	-0.104	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.026	-0.012	39.209	0.085	0.085	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.082	-0.068	42.463	0.119	0.119	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.029	-0.016	42.522	0.157	0.157	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.001	0.002	39.509	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.871	-0.943	33.892	-8.244	-8.244	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.061	-0.007	30.556	0.086	0.086	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.031	0.026	33.928	-0.091	-0.091	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.033	-0.020	28.290	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.011	-0.006	34.401	0.164	0.164	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.038	-0.031	33.053	-0.339	-0.339	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.007	0.010	36.708	0.141	0.141	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.017	-0.044	38.894	-0.234	-0.234	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.029	0.009	39.331	0.188	0.188	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.027	0.007	36.946	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.002	0.005	33.136	-0.265	-0.265	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.066	-0.028	30.967	-0.354	-0.354	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.952	0.963	28.602	10.366	10.366	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.002	-0.001	30.932	-0.374	-0.374	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.783	0.858	23.664	12.144	12.144	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.033	-0.018	29.098	-0.139	-0.139	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.015	-0.002	29.951	0.327	0.327	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.023	-0.003	30.486	0.423	0.423	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.807	-0.895	25.056	-11.895	-11.895	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.804	-0.879	23.966	-11.116	-11.116	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.021	-0.004	20.197	-0.346	-0.346	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.072	-0.060	17.730	0.015	0.015	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.004	-0.011	14.871	-0.326	-0.326	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.779	-0.858	13.125	-16.994	-16.994	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.006	-0.005	8.949	-1.091	-1.091	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.777	0.853	7.603	25.604	25.604	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.059	-0.032	6.744	-3.489	-3.489	0.000	0.000	0.000	0.000
50	A	51	TRP	0	-0.009	-0.003	8.294	1.335	1.335	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.872	0.921	11.563	23.984	23.984	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.949	-0.963	13.447	-16.195	-16.195	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.016	0.011	17.060	0.860	0.860	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.905	-0.961	16.920	-15.961	-15.961	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.819	0.933	17.901	13.806	13.806	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.000	-0.012	12.397	-1.187	-1.187	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.009	0.005	12.223	1.444	1.444	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.071	-0.061	5.592	-0.578	-0.578	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.013	-0.005	5.740	3.461	3.461	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.800	-0.901	6.573	-33.493	-33.493	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.009	-0.021	6.246	3.217	3.217	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.073	-0.041	8.743	-0.909	-0.909	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.009	0.006	9.939	1.447	1.447	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.012	0.009	12.423	-0.484	-0.484	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.003	-0.004	12.777	0.137	0.137	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.004	-0.002	17.721	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.016	0.015	21.040	0.124	0.124	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.033	0.008	23.543	-0.139	-0.139	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.002	0.022	25.021	-0.148	-0.148	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.040	-0.024	26.591	0.173	0.173	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.097	-0.055	28.017	0.434	0.434	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.913	-0.949	24.382	-11.963	-11.963	0.000	0.000	0.000	0.000
73	A	74	TRP	0	-0.043	-0.026	22.550	-0.547	-0.547	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.790	-0.892	23.779	-10.689	-10.689	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.034	-0.025	22.757	-0.582	-0.582	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.014	-0.012	19.906	0.318	0.318	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.902	-0.939	20.903	-12.189	-12.189	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.065	-0.019	15.732	-0.195	-0.195	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.042	0.015	17.829	0.105	0.105	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.014	0.006	11.197	-0.869	-0.869	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.882	0.943	14.807	15.889	15.889	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.794	-0.893	11.947	-20.053	-20.053	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.003	-0.010	10.870	-1.139	-1.139	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.050	-0.003	11.026	1.482	1.482	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.020	0.011	10.868	-2.239	-2.239	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.026	-0.024	12.414	1.804	1.804	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.028	0.007	13.478	-1.549	-1.549	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.906	0.956	12.489	23.836	23.836	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.033	-0.002	17.377	0.509	0.509	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.016	-0.007	17.248	0.383	0.383	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.020	0.023	21.307	0.404	0.404	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.851	-0.928	24.939	-12.380	-12.380	0.000	0.000	0.000	0.000
93	A	94	TRP	0	-0.017	-0.016	27.171	0.179	0.179	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.033	-0.005	26.288	0.323	0.323	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.038	0.038	24.941	-0.611	-0.611	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.008	-0.009	22.278	0.257	0.257	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.068	-0.029	21.706	-0.535	-0.535	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.033	-0.032	16.504	-1.048	-1.048	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.011	0.014	19.041	0.601	0.601	0.000	0.000	0.000	0.000
100	A	101	TRP	0	0.002	-0.007	16.471	-1.543	-1.543	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.014	0.007	16.576	1.062	1.062	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.021	0.013	15.638	-1.282	-1.282	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.839	0.914	15.322	16.163	16.163	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.852	0.903	14.429	16.509	16.509	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.031	-0.024	15.415	1.266	1.266	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.052	-0.024	17.346	-0.718	-0.718	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.037	-0.030	19.595	1.052	1.052	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.931	0.987	17.891	15.730	15.730	0.000	0.000	0.000	0.000
109	A	110	HIS	1	0.807	0.908	22.592	11.299	11.299	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.893	-0.959	22.990	-12.541	-12.541	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.013	0.020	25.865	0.067	0.067	0.000	0.000	0.000	0.000
112	A	113	HIS	0	0.104	0.050	22.922	0.520	0.520	0.000	0.000	0.000	0.000
113	A	114	MET	0	-0.044	-0.015	25.746	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.010	0.007	28.737	0.211	0.211	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.797	-0.900	23.691	-12.404	-12.404	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.009	0.007	26.378	-0.084	-0.084	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.031	0.009	20.731	-0.207	-0.207	0.000	0.000	0.000	0.000
118	A	119	TYR	0	-0.050	-0.046	26.555	0.288	0.288	0.000	0.000	0.000	0.000
119	A	120	TRP	0	-0.062	-0.041	27.455	0.221	0.221	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.817	-0.903	22.764	-13.707	-13.707	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.018	0.024	23.985	0.262	0.262	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.042	-0.040	19.534	-0.333	-0.333	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.020	0.012	20.098	0.457	0.457	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.060	-0.032	19.395	-0.776	-0.776	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.036	0.012	19.843	0.751	0.751	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.030	-0.013	20.046	-0.697	-0.697	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.034	0.020	21.259	0.616	0.616	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.059	-0.011	21.709	-0.578	-0.578	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.780	-0.866	18.365	-15.773	-15.773	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.015	-0.022	20.457	0.085	0.085	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.051	0.028	24.001	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.866	-0.946	26.790	-10.763	-10.763	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.017	0.000	28.959	0.255	0.255	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.028	-0.002	31.690	0.385	0.385	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.060	-0.045	33.319	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.040	0.017	31.383	0.091	0.091	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.860	0.944	25.178	12.066	12.066	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.022	0.014	28.587	0.153	0.153	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.016	-0.012	24.565	-0.694	-0.694	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.006	0.008	25.803	0.473	0.473	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.003	0.000	23.784	-0.574	-0.574	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.005	0.011	24.750	0.573	0.573	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.046	-0.034	22.523	-0.451	-0.451	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.838	0.905	24.184	11.033	11.033	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.011	0.017	24.772	-0.316	-0.316	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.048	-0.060	27.250	0.126	0.126	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.753	-0.818	29.630	-8.641	-8.641	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.024	0.012	32.693	0.012	0.012	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.042	0.018	33.905	0.225	0.225	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.036	0.029	36.589	-0.150	-0.150	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.068	-0.054	37.659	0.154	0.154	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.015	-0.005	39.763	-0.098	-0.098	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.011	-0.007	42.772	0.043	0.043	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.060	-0.028	44.949	0.083	0.083	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.025	-0.010	48.259	0.057	0.057	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.046	-0.036	51.389	0.139	0.139	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.041	-0.014	53.614	0.011	0.011	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.030	0.007	50.292	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.011	0.016	49.868	-0.106	-0.106	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.010	-0.027	44.454	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.841	-0.894	46.778	-6.185	-6.185	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.901	-0.943	41.524	-7.190	-7.190	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.029	-0.010	38.883	0.028	0.028	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.864	0.921	33.984	8.489	8.489	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.817	-0.896	32.111	-8.970	-8.970	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.023	-0.006	34.169	0.073	0.073	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.021	-0.002	30.590	-0.232	-0.232	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.021	-0.035	30.386	0.444	0.444	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.756	-0.832	29.210	-10.190	-10.190	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.033	0.015	27.765	0.386	0.386	0.000	0.000	0.000	0.000
171	A	172	PHE	0	-0.054	-0.031	28.473	-0.338	-0.338	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.747	-0.869	26.761	-11.028	-11.028	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.023	-0.012	28.925	-0.173	-0.173	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.856	0.921	25.144	11.931	11.931	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.021	-0.014	29.491	-0.132	-0.132	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.062	0.029	27.491	0.222	0.222	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.007	-0.011	29.584	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.009	0.012	30.178	0.175	0.175	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.004	-0.003	32.246	0.215	0.215	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.003	-0.008	35.674	0.158	0.158	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.050	-0.019	38.024	0.265	0.265	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.015	0.010	37.757	-0.211	-0.211	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.880	-0.948	34.658	-8.977	-8.977	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.008	0.004	34.336	-0.228	-0.228	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.032	-0.011	30.450	0.060	0.060	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.011	-0.005	33.374	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.894	-0.958	27.732	-11.564	-11.564	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.018	-0.014	31.917	0.286	0.286	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.016	-0.005	31.205	-0.363	-0.363	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.067	-0.025	32.234	0.299	0.299	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.783	-0.878	29.417	-10.553	-10.553	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.074	-0.065	32.415	0.238	0.238	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.029	-0.003	32.831	-0.327	-0.327	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.844	0.901	33.186	9.116	9.116	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.006	0.014	34.202	-0.250	-0.250	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.145	-0.094	32.572	0.428	0.428	0.000	0.000	0.000	0.000
197	A	198	THR	0	0.001	0.012	35.098	-0.136	-0.136	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.033	-0.030	35.194	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.831	-0.920	37.570	-7.008	-7.008	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.025	-0.004	40.917	-0.056	-0.056	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.052	-0.022	39.935	0.074	0.074	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.908	0.949	42.091	6.425	6.425	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.032	0.015	38.858	-0.072	-0.072	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.031	0.025	42.765	0.142	0.142	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.913	-0.962	45.532	-6.214	-6.214	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.008	-0.003	47.381	0.016	0.016	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.024	0.000	41.811	-0.068	-0.068	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.028	0.014	40.126	0.046	0.046	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.897	0.970	38.771	7.737	7.737	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.929	-0.967	37.796	-7.868	-7.868	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.099	0.046	37.688	0.144	0.144	0.000	0.000	0.000	0.000
212	A	213	TRP	0	-0.026	-0.016	36.586	-0.252	-0.252	0.000	0.000	0.000	0.000
213	A	214	MET	0	-0.025	-0.009	32.830	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.021	-0.001	34.952	-0.138	-0.138	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.033	0.020	31.396	0.149	0.149	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.001	0.002	34.299	-0.048	-0.048	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.744	-0.832	29.004	-10.857	-10.857	0.000	0.000	0.000	0.000
218	A	219	HIS	0	-0.050	-0.015	33.163	-0.190	-0.190	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.007	0.006	29.476	-0.256	-0.256	0.000	0.000	0.000	0.000
220	A	221	GLN	0	0.029	0.024	32.743	0.137	0.137	0.000	0.000	0.000	0.000
221	A	222	SER	0	0.010	-0.001	31.803	-0.339	-0.339	0.000	0.000	0.000	0.000
222	A	223	MET	0	-0.023	-0.019	33.196	0.425	0.425	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.002	-0.004	34.047	-0.202	-0.202	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.930	0.954	31.220	9.789	9.789	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.037	0.032	29.610	-0.405	-0.405	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.029	-0.013	26.664	-0.077	-0.077	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.005	0.003	31.563	0.155	0.155	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.822	0.889	26.979	11.053	11.053	0.000	0.000	0.000	0.000
229	A	230	PHE	0	0.036	0.033	32.867	0.123	0.123	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.017	-0.021	32.140	-0.158	-0.158	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.012	-0.002	35.241	0.255	0.255	0.000	0.000	0.000	0.000
232	A	233	GLN	0	0.014	-0.010	31.493	-0.139	-0.139	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.006	0.013	36.845	0.201	0.201	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.006	-0.004	36.471	-0.225	-0.225	0.000	0.000	0.000	0.000
235	A	236	THR	0	-0.030	-0.020	38.426	0.249	0.249	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.756	-0.887	39.077	-7.341	-7.341	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.020	0.032	36.713	-0.139	-0.139	0.000	0.000	0.000	0.000
238	A	239	MET	0	-0.068	-0.004	32.269	-0.277	-0.277	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.044	-0.019	34.875	-0.203	-0.203	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.032	-0.033	35.064	-0.050	-0.050	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.013	0.009	27.409	0.126	0.126	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.080	0.048	31.612	-0.194	-0.194	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.813	0.911	27.708	10.143	10.143	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.143	0.062	28.873	-0.366	-0.366	0.000	0.000	0.000	0.000
245	A	246	GLN	0	-0.055	-0.026	25.079	0.196	0.196	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.032	0.022	30.002	0.219	0.219	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.783	0.875	28.728	9.507	9.507	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.073	0.040	34.858	0.222	0.222	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.061	-0.060	36.626	0.251	0.251	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.757	-0.849	36.747	-7.799	-7.799	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.053	0.031	38.507	0.156	0.156	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.062	-0.053	40.385	0.250	0.250	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.009	0.006	41.319	-0.062	-0.062	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.001	-0.001	43.596	0.034	0.034	0.000	0.000	0.000	0.000
255	A	256	PHE	0	-0.041	0.005	45.665	-0.071	-0.071	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.023	-0.009	46.687	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.841	-0.922	49.053	-6.240	-6.240	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.826	-0.888	52.489	-5.492	-5.492	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.025	0.022	54.843	0.042	0.042	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.062	-0.059	58.557	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.903	-0.939	60.591	-4.973	-4.973	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.004	0.027	57.647	0.021	0.021	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.153	-0.089	53.086	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.853	0.903	48.060	6.193	6.193	0.000	0.000	0.000	0.000
265	A	266	ILE	0	0.020	0.021	49.985	-0.129	-0.129	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.054	-0.027	46.794	-0.031	-0.031	0.000	0.000	0.000	0.000
267	A	268	TYR	0	-0.047	-0.033	49.187	0.123	0.123	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.006	0.002	46.081	-0.114	-0.114	0.000	0.000	0.000	0.000
269	A	270	ASN	0	-0.063	-0.039	46.949	0.267	0.267	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.948	0.970	47.168	5.893	5.893	0.000	0.000	0.000	0.000
271	A	272	VAL	0	-0.027	-0.011	42.873	-0.019	-0.019	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.073	-0.022	43.848	0.087	0.087	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.050	-0.029	42.769	-0.126	-0.126	0.000	0.000	0.000	0.000
274	A	275	ASN	0	-0.005	-0.005	37.922	0.181	0.181	0.000	0.000	0.000	0.000
275	A	276	ASN	0	0.023	0.013	41.870	-0.227	-0.227	0.000	0.000	0.000	0.000
276	A	277	GLY	0	0.035	0.028	44.347	0.098	0.098	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.107	-0.061	42.216	-0.192	-0.192	0.000	0.000	0.000	0.000
278	A	279	MET	0	-0.022	-0.004	35.163	-0.047	-0.047	0.000	0.000	0.000	0.000
279	A	280	TRP	0	0.001	0.014	40.197	-0.134	-0.134	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.767	0.852	32.755	9.089	9.089	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.028	-0.008	38.285	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.000	-0.009	32.207	0.043	0.043	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.847	-0.905	35.643	-8.618	-8.618	0.000	0.000	0.000	0.000
284	A	285	HIS	0	0.026	-0.003	27.987	0.003	0.003	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.050	0.023	31.689	-0.088	-0.088	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.040	-0.012	28.776	-0.043	-0.043	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.027	0.003	30.803	-0.115	-0.115	0.000	0.000	0.000	0.000
288	A	289	SER	0	0.008	-0.023	31.915	-0.090	-0.090	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.080	-0.038	34.082	0.206	0.206	0.000	0.000	0.000	0.000
290	A	291	GLY	0	0.009	-0.002	37.477	0.203	0.203	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.907	-0.966	35.720	-8.829	-8.829	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.853	0.932	35.427	8.404	8.404	0.000	0.000	0.000	0.000
293	A	294	TRP	0	0.010	0.014	35.789	0.004	0.004	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.717	-0.823	29.697	-10.639	-10.639	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.024	-0.020	32.978	0.230	0.230	0.000	0.000	0.000	0.000
296	A	297	MET	0	-0.010	0.021	26.004	-0.136	-0.136	0.000	0.000	0.000	0.000
297	A	298	TYR	0	-0.065	-0.055	32.191	0.237	0.237	0.000	0.000	0.000	0.000
298	A	299	VAL	0	0.055	0.011	32.520	-0.276	-0.276	0.000	0.000	0.000	0.000
299	A	300	GLY	0	-0.003	0.007	35.191	0.259	0.259	0.000	0.000	0.000	0.000
300	A	301	MET	0	-0.030	-0.005	34.032	-0.187	-0.187	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.014	0.003	38.006	0.158	0.158	0.000	0.000	0.000	0.000
302	A	303	GLN	0	0.073	0.021	35.686	-0.378	-0.378	0.000	0.000	0.000	0.000
303	A	304	ASN	0	-0.021	-0.007	39.696	0.172	0.172	0.000	0.000	0.000	0.000
304	A	305	ILE	0	-0.019	-0.006	37.495	-0.081	-0.081	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.879	-0.937	41.867	-6.421	-6.421	0.000	0.000	0.000	0.000
306	A	307	TRP	0	0.018	-0.014	39.299	-0.071	-0.071	0.000	0.000	0.000	0.000
307	A	308	ASP	-1	-0.844	-0.922	45.901	-6.314	-6.314	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.092	-0.059	45.234	0.141	0.141	0.000	0.000	0.000	0.000
309	A	310	ASN	0	-0.066	-0.044	48.798	0.095	0.095	0.000	0.000	0.000	0.000
310	A	311	LEU	0	-0.024	-0.012	45.220	0.029	0.029	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.026	0.034	43.031	-0.165	-0.165	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.037	-0.035	41.119	0.031	0.031	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.789	-0.856	42.799	-6.611	-6.611	0.000	0.000	0.000	0.000
314	A	315	TRP	0	-0.060	-0.038	33.800	0.038	0.038	0.000	0.000	0.000	0.000
315	A	316	TRP	0	-0.043	-0.035	40.886	-0.100	-0.100	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.006	-0.010	35.875	-0.031	-0.031	0.000	0.000	0.000	0.000
317	A	318	VAL	0	-0.021	-0.012	38.684	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	319	GLY	0	0.027	0.020	36.626	0.078	0.078	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.042	-0.020	35.905	-0.113	-0.113	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.833	0.902	26.906	10.644	10.644	0.000	0.000	0.000	0.000
321	A	322	PRO	0	0.003	0.010	33.314	-0.238	-0.238	0.000	0.000	0.000	0.000
322	A	323	MET	0	-0.011	-0.001	28.549	-0.074	-0.074	0.000	0.000	0.000	0.000
323	A	324	TYR	0	0.012	0.008	33.707	0.025	0.025	0.000	0.000	0.000	0.000
324	A	325	LYS	1	0.844	0.916	30.519	10.110	10.110	0.000	0.000	0.000	0.000
325	A	326	TRP	0	-0.036	-0.028	34.294	0.274	0.274	0.000	0.000	0.000	0.000
326	A	327	THR	0	-0.036	-0.032	31.961	0.080	0.080	0.000	0.000	0.000	0.000
327	A	328	PRO	0	0.033	0.001	29.238	-0.083	-0.083	0.000	0.000	0.000	0.000
328	A	329	ILE	0	0.018	0.019	26.133	-0.333	-0.333	0.000	0.000	0.000	0.000
329	A	330	MET	0	-0.044	-0.008	28.150	-0.077	-0.077	0.000	0.000	0.000	0.000
330	A	331	SER	0	-0.013	-0.020	29.883	0.253	0.253	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.002	-0.006	32.576	0.048	0.048	0.000	0.000	0.000	0.000
332	A	333	LEU	0	-0.014	-0.006	29.780	-0.024	-0.024	0.000	0.000	0.000	0.000
333	A	334	LEU	0	0.002	0.009	33.973	0.153	0.153	0.000	0.000	0.000	0.000
334	A	335	GLU	-1	-0.733	-0.870	31.641	-9.861	-9.861	0.000	0.000	0.000	0.000
335	A	336	VAL	0	-0.023	-0.004	35.553	0.146	0.146	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.019	0.008	37.009	-0.149	-0.149	0.000	0.000	0.000	0.000
337	A	338	TYR	0	-0.026	-0.018	37.982	0.172	0.172	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.778	-0.866	37.706	-8.353	-8.353	0.000	0.000	0.000	0.000
339	A	340	ASN	0	-0.026	-0.023	40.716	0.233	0.233	0.000	0.000	0.000	0.000
340	A	341	VAL	0	0.051	0.022	40.777	-0.111	-0.111	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.859	0.944	43.685	6.520	6.520	0.000	0.000	0.000	0.000
342	A	343	SER	0	0.077	0.042	45.595	-0.164	-0.164	0.000	0.000	0.000	0.000
343	A	344	GLN	0	-0.040	-0.025	46.631	0.009	0.009	0.000	0.000	0.000	0.000
344	A	345	GLN	0	0.027	0.024	48.416	0.028	0.028	0.000	0.000	0.000	0.000
345	A	346	THR	0	-0.079	-0.079	50.310	0.078	0.078	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.004	0.012	51.096	0.115	0.115	0.000	0.000	0.000	0.000
347	A	348	ASP	-1	-0.857	-0.901	50.295	-5.935	-5.935	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.770	0.849	47.288	6.314	6.314	0.000	0.000	0.000	0.000
349	A	350	ASN	0	0.002	0.011	43.854	0.244	0.244	0.000	0.000	0.000	0.000
350	A	351	ASN	0	-0.080	-0.048	44.229	-0.101	-0.101	0.000	0.000	0.000	0.000
351	A	352	GLN	0	0.088	0.036	37.587	0.112	0.112	0.000	0.000	0.000	0.000
352	A	353	TYR	0	-0.021	-0.004	41.185	-0.077	-0.077	0.000	0.000	0.000	0.000
353	A	354	LYS	1	0.837	0.918	33.659	8.963	8.963	0.000	0.000	0.000	0.000
354	A	355	ILE	0	-0.037	-0.019	39.340	-0.031	-0.031	0.000	0.000	0.000	0.000
355	A	356	THR	0	0.004	-0.003	33.515	0.004	0.004	0.000	0.000	0.000	0.000
356	A	357	LEU	0	-0.031	-0.005	36.776	-0.025	-0.025	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.034	0.006	31.842	-0.043	-0.043	0.000	0.000	0.000	0.000
358	A	359	GLN	0	0.001	0.037	33.293	0.209	0.209	0.000	0.000	0.000	0.000
359	A	360	GLN	0	0.011	-0.009	27.046	-0.320	-0.320	0.000	0.000	0.000	0.000
360	A	361	TRP	0	0.009	0.000	27.059	0.282	0.282	0.000	0.000	0.000	0.000
361	A	362	GLN	0	-0.002	0.006	23.886	-0.041	-0.041	0.000	0.000	0.000	0.000
362	A	363	ALA	0	0.003	0.010	20.313	0.323	0.323	0.000	0.000	0.000	0.000
363	A	364	GLY	0	-0.013	0.000	22.177	-0.449	-0.449	0.000	0.000	0.000	0.000
364	A	365	ASP	-1	-0.871	-0.943	24.795	-11.040	-11.040	0.000	0.000	0.000	0.000
365	A	366	SER	0	-0.006	0.010	25.473	0.338	0.338	0.000	0.000	0.000	0.000
366	A	367	ILE	0	0.020	-0.017	26.305	-0.290	-0.290	0.000	0.000	0.000	0.000
367	A	368	TRP	0	0.004	-0.002	22.818	-0.271	-0.271	0.000	0.000	0.000	0.000
368	A	369	SER	0	-0.040	-0.011	21.771	-0.557	-0.557	0.000	0.000	0.000	0.000
369	A	370	ARG	1	0.762	0.877	18.656	13.817	13.817	0.000	0.000	0.000	0.000
370	A	371	PRO	0	0.042	0.008	17.009	-0.599	-0.599	0.000	0.000	0.000	0.000
371	A	372	ALA	0	-0.029	-0.016	19.541	0.493	0.493	0.000	0.000	0.000	0.000
372	A	373	ILE	0	0.001	0.005	22.594	-0.183	-0.183	0.000	0.000	0.000	0.000
373	A	374	ARG	1	0.803	0.874	24.343	12.172	12.172	0.000	0.000	0.000	0.000
374	A	375	ILE	0	0.012	0.008	28.582	-0.039	-0.039	0.000	0.000	0.000	0.000
375	A	376	PHE	0	-0.035	-0.013	30.267	0.051	0.051	0.000	0.000	0.000	0.000
376	A	377	ALA	0	0.025	0.016	34.039	0.096	0.096	0.000	0.000	0.000	0.000
377	A	378	THR	0	-0.011	-0.011	34.621	-0.064	-0.064	0.000	0.000	0.000	0.000
378	A	379	TYR	0	-0.070	-0.051	37.679	0.075	0.075	0.000	0.000	0.000	0.000
379	A	380	ALA	0	0.011	-0.002	39.232	-0.116	-0.116	0.000	0.000	0.000	0.000
380	A	381	LYS	1	0.825	0.920	41.353	6.466	6.466	0.000	0.000	0.000	0.000
381	A	382	TRP	0	-0.015	-0.032	41.717	-0.203	-0.203	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.818	-0.889	45.126	-5.946	-5.946	0.000	0.000	0.000	0.000
383	A	384	GLU	-1	-0.752	-0.827	42.547	-7.276	-7.276	0.000	0.000	0.000	0.000
384	A	385	LYS	1	0.839	0.916	47.363	6.041	6.041	0.000	0.000	0.000	0.000
385	A	386	TRP	0	-0.029	-0.004	42.939	0.122	0.122	0.000	0.000	0.000	0.000
386	A	387	GLY	0	0.039	0.027	45.189	-0.140	-0.140	0.000	0.000	0.000	0.000
387	A	388	TYR	0	0.014	0.000	40.896	0.061	0.061	0.000	0.000	0.000	0.000
388	A	389	ILE	0	-0.016	-0.014	44.802	0.013	0.013	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.884	0.939	43.091	6.637	6.637	0.000	0.000	0.000	0.000
390	A	391	ASP	-1	-0.917	-0.953	45.178	-6.335	-6.335	0.000	0.000	0.000	0.000
391	A	392	GLY	0	0.005	0.001	45.560	-0.073	-0.073	0.000	0.000	0.000	0.000
392	A	393	ASP	-1	-0.996	-1.002	40.249	-7.458	-7.458	0.000	0.000	0.000	0.000
393	A	394	ASN	0	0.034	0.024	40.287	-0.309	-0.309	0.000	0.000	0.000	0.000
394	A	395	ILE	0	-0.020	-0.019	39.460	0.170	0.170	0.000	0.000	0.000	0.000
395	A	396	SER	0	0.003	0.004	41.184	-0.110	-0.110	0.000	0.000	0.000	0.000
396	A	397	ARG	1	0.884	0.920	39.646	7.402	7.402	0.000	0.000	0.000	0.000
397	A	398	TYR	0	0.007	0.014	43.611	0.029	0.029	0.000	0.000	0.000	0.000
398	A	399	ALA	0	0.015	0.012	46.482	-0.081	-0.081	0.000	0.000	0.000	0.000
399	A	400	ALA	0	-0.009	-0.012	47.890	0.152	0.152	0.000	0.000	0.000	0.000
400	A	401	ALA	0	0.072	0.041	49.881	-0.107	-0.107	0.000	0.000	0.000	0.000
401	A	402	THR	0	-0.035	-0.045	49.588	0.036	0.036	0.000	0.000	0.000	0.000
402	A	403	ASN	0	-0.038	-0.016	51.633	0.023	0.023	0.000	0.000	0.000	0.000
403	A	404	SER	0	-0.031	-0.010	53.734	0.108	0.108	0.000	0.000	0.000	0.000
404	A	405	GLY	0	0.014	-0.001	54.424	-0.070	-0.070	0.000	0.000	0.000	0.000
405	A	406	ILE	0	-0.048	-0.024	50.927	0.012	0.012	0.000	0.000	0.000	0.000
406	A	407	SER	0	-0.012	0.001	48.090	-0.065	-0.065	0.000	0.000	0.000	0.000
407	A	408	THR	0	0.007	0.010	46.762	-0.083	-0.083	0.000	0.000	0.000	0.000
408	A	409	ASN	0	0.006	-0.012	40.253	0.126	0.126	0.000	0.000	0.000	0.000
409	A	410	SER	0	0.010	0.004	42.975	-0.161	-0.161	0.000	0.000	0.000	0.000
410	A	411	ARG	1	0.847	0.920	40.211	7.540	7.540	0.000	0.000	0.000	0.000
411	A	412	GLY	0	0.017	0.023	44.829	0.053	0.053	0.000	0.000	0.000	0.000
412	A	413	ASP	-1	-0.899	-0.945	47.632	-6.222	-6.222	0.000	0.000	0.000	0.000
413	A	414	SER	0	0.022	0.001	45.991	0.112	0.112	0.000	0.000	0.000	0.000
414	A	415	ASP	-1	-0.902	-0.919	44.847	-6.591	-6.591	0.000	0.000	0.000	0.000
415	A	416	GLU	-1	-0.769	-0.841	40.997	-7.076	-7.076	0.000	0.000	0.000	0.000
416	A	417	TRP	0	-0.071	-0.035	40.647	-0.143	-0.143	0.000	0.000	0.000	0.000
417	A	418	THR	0	0.021	0.017	35.815	0.019	0.019	0.000	0.000	0.000	0.000
418	A	419	PHE	0	-0.038	-0.018	35.925	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	420	GLY	0	0.050	0.026	32.577	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	421	ALA	0	-0.058	-0.019	29.205	0.056	0.056	0.000	0.000	0.000	0.000
421	A	422	GLN	0	0.009	0.003	24.790	0.052	0.052	0.000	0.000	0.000	0.000
422	A	423	MET	0	-0.068	-0.019	17.939	-0.080	-0.080	0.000	0.000	0.000	0.000
423	A	424	GLU	-1	-0.702	-0.835	20.452	-12.967	-12.967	0.000	0.000	0.000	0.000
424	A	425	ILE	0	-0.026	-0.027	14.547	0.122	0.122	0.000	0.000	0.000	0.000
425	A	426	TRP	0	0.028	0.012	14.613	0.347	0.347	0.000	0.000	0.000	0.000
426	A	427	TRP	-1	-0.844	-0.862	8.230	-25.533	-25.533	0.000	0.000	0.000	0.000

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