FMO DATABASE

FMODB ID: N6Q5Q

Calculation Name: 1M1X-B-Xray549

Preferred Name: Vitronectin receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | 2-acetamido-2-deoxy-alpha-d-glucopyranose | manganese (ii) ion

Ligand 3-letter code: NAG | NDG | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1M1X

Chain ID: B

ChEMBL ID: CHEMBL3660

UniProt ID: P06756

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	523
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10394402.039937
FMO2-HF: Nuclear repulsion	10174228.821267
FMO2-HF: Total energy	-220173.21867
FMO2-MP2: Total energy	-220783.000001

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(B:55:GLU)

Summations of interaction energy for fragment #1(B:55:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.839	1.077	0.651	-1.453	-3.114	-0.005

Interaction energy analysis for fragmet #1(B:55:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.092 / q_NPA : -0.061

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	B	57	PRO	0	-0.003	-0.001	2.696	1.999	5.073	0.404	-1.163	-2.315	-0.004
4	B	58	VAL	0	0.055	0.058	4.406	-1.053	-0.900	0.000	-0.025	-0.128	0.000
39	B	93	ARG	1	0.857	0.921	2.440	-7.899	-7.210	0.247	-0.265	-0.671	-0.001
5	B	59	SER	0	-0.017	-0.007	7.816	0.343	0.343	0.000	0.000	0.000	0.000
6	B	60	GLU	-1	-0.841	-0.938	10.707	1.171	1.171	0.000	0.000	0.000	0.000
7	B	61	ALA	0	0.001	0.018	14.224	0.047	0.047	0.000	0.000	0.000	0.000
8	B	62	ARG	1	0.839	0.917	16.220	-0.116	-0.116	0.000	0.000	0.000	0.000
9	B	63	VAL	0	-0.025	-0.018	19.787	-0.087	-0.087	0.000	0.000	0.000	0.000
10	B	64	LEU	0	-0.018	-0.010	21.977	-0.024	-0.024	0.000	0.000	0.000	0.000
11	B	65	GLU	-1	-0.840	-0.913	23.604	0.144	0.144	0.000	0.000	0.000	0.000
12	B	66	ASP	-1	-0.863	-0.917	26.259	-0.080	-0.080	0.000	0.000	0.000	0.000
13	B	67	ARG	1	0.880	0.933	30.018	0.046	0.046	0.000	0.000	0.000	0.000
14	B	68	PRO	0	0.014	-0.003	30.760	-0.013	-0.013	0.000	0.000	0.000	0.000
15	B	69	LEU	0	-0.033	-0.011	33.863	0.000	0.000	0.000	0.000	0.000	0.000
16	B	70	SER	0	-0.058	-0.050	37.468	0.018	0.018	0.000	0.000	0.000	0.000
17	B	71	ASP	-1	-0.877	-0.949	39.041	0.120	0.120	0.000	0.000	0.000	0.000
18	B	72	LYS	1	0.910	0.963	40.639	-0.041	-0.041	0.000	0.000	0.000	0.000
19	B	73	GLY	0	0.058	0.017	42.633	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	74	SER	0	-0.045	-0.055	43.908	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	75	GLY	0	-0.044	-0.005	42.642	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	76	ASP	-1	-0.924	-0.962	43.367	-0.061	-0.061	0.000	0.000	0.000	0.000
23	B	77	SER	0	-0.019	0.002	42.198	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	78	SER	0	-0.043	-0.035	39.437	-0.012	-0.012	0.000	0.000	0.000	0.000
25	B	79	GLN	0	-0.037	-0.031	35.566	0.009	0.009	0.000	0.000	0.000	0.000
26	B	80	VAL	0	-0.036	-0.007	38.142	0.007	0.007	0.000	0.000	0.000	0.000
27	B	81	THR	0	0.045	0.042	32.246	0.007	0.007	0.000	0.000	0.000	0.000
28	B	82	GLN	0	0.007	0.005	35.200	0.025	0.025	0.000	0.000	0.000	0.000
29	B	83	VAL	0	-0.025	-0.033	29.176	0.034	0.034	0.000	0.000	0.000	0.000
30	B	84	SER	0	0.002	0.004	27.933	-0.021	-0.021	0.000	0.000	0.000	0.000
31	B	85	PRO	0	-0.050	-0.023	23.766	-0.040	-0.040	0.000	0.000	0.000	0.000
32	B	86	GLN	0	0.046	0.026	25.850	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	87	ARG	1	0.911	0.956	22.900	0.279	0.279	0.000	0.000	0.000	0.000
34	B	88	ILE	0	-0.028	-0.017	17.738	-0.014	-0.014	0.000	0.000	0.000	0.000
35	B	89	ALA	0	0.006	0.010	17.997	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	90	LEU	0	-0.044	-0.014	14.241	-0.050	-0.050	0.000	0.000	0.000	0.000
37	B	91	ARG	1	0.817	0.880	10.969	2.291	2.291	0.000	0.000	0.000	0.000
38	B	92	LEU	0	0.021	0.013	10.503	0.155	0.155	0.000	0.000	0.000	0.000
40	B	94	PRO	0	-0.020	-0.012	9.129	0.274	0.274	0.000	0.000	0.000	0.000
41	B	95	ASP	-1	-0.874	-0.951	10.718	2.235	2.235	0.000	0.000	0.000	0.000
42	B	96	ASP	-1	-0.826	-0.878	7.315	5.542	5.542	0.000	0.000	0.000	0.000
43	B	97	SER	0	-0.108	-0.077	10.780	-0.523	-0.523	0.000	0.000	0.000	0.000
44	B	98	LYS	1	0.821	0.908	9.569	-1.572	-1.572	0.000	0.000	0.000	0.000
45	B	99	ASN	0	-0.006	0.006	13.488	0.012	0.012	0.000	0.000	0.000	0.000
46	B	100	PHE	0	0.026	0.004	15.970	-0.106	-0.106	0.000	0.000	0.000	0.000
47	B	101	SER	0	-0.024	-0.020	18.798	0.075	0.075	0.000	0.000	0.000	0.000
48	B	102	ILE	0	0.000	0.008	22.635	-0.076	-0.076	0.000	0.000	0.000	0.000
49	B	103	GLN	0	0.035	0.027	25.372	0.067	0.067	0.000	0.000	0.000	0.000
50	B	104	VAL	0	0.026	0.006	28.908	-0.043	-0.043	0.000	0.000	0.000	0.000
51	B	105	ARG	1	0.859	0.952	32.418	-0.131	-0.131	0.000	0.000	0.000	0.000
52	B	106	GLN	0	0.047	0.047	36.058	-0.035	-0.035	0.000	0.000	0.000	0.000
53	B	107	VAL	0	-0.021	-0.002	38.223	0.001	0.001	0.000	0.000	0.000	0.000
54	B	108	GLU	-1	-0.828	-0.930	40.740	0.110	0.110	0.000	0.000	0.000	0.000
55	B	109	ASP	-1	-0.770	-0.865	44.279	0.029	0.029	0.000	0.000	0.000	0.000
56	B	110	TYR	0	-0.023	-0.001	39.952	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	111	PRO	0	0.006	0.010	44.700	0.006	0.006	0.000	0.000	0.000	0.000
58	B	112	VAL	0	-0.012	0.002	46.521	0.006	0.006	0.000	0.000	0.000	0.000
59	B	113	ASP	-1	-0.756	-0.863	48.335	0.004	0.004	0.000	0.000	0.000	0.000
60	B	114	ILE	0	-0.002	-0.010	50.173	0.008	0.008	0.000	0.000	0.000	0.000
61	B	115	TYR	0	-0.005	-0.013	52.795	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	116	TYR	0	0.009	-0.021	54.379	0.007	0.007	0.000	0.000	0.000	0.000
63	B	117	LEU	0	-0.014	0.004	54.810	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	118	MET	0	-0.029	-0.006	58.041	0.004	0.004	0.000	0.000	0.000	0.000
65	B	119	ASP	-1	-0.761	-0.869	61.338	0.049	0.049	0.000	0.000	0.000	0.000
66	B	120	LEU	0	-0.031	-0.027	63.380	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	121	SER	0	0.063	0.034	66.622	-0.005	-0.005	0.000	0.000	0.000	0.000
68	B	122	TYR	0	-0.051	-0.047	68.544	0.000	0.000	0.000	0.000	0.000	0.000
69	B	123	SER	0	-0.035	-0.012	69.140	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	124	MET	0	0.028	0.068	63.870	0.001	0.001	0.000	0.000	0.000	0.000
71	B	125	LYS	1	0.855	0.919	68.898	-0.044	-0.044	0.000	0.000	0.000	0.000
72	B	126	ASP	-1	-0.931	-0.978	71.970	0.050	0.050	0.000	0.000	0.000	0.000
73	B	127	ASP	-1	-0.745	-0.891	66.658	0.060	0.060	0.000	0.000	0.000	0.000
74	B	128	LEU	0	-0.010	-0.013	67.443	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	129	TRP	0	-0.063	-0.026	69.210	-0.005	-0.005	0.000	0.000	0.000	0.000
76	B	130	SER	0	-0.025	-0.021	68.514	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	131	ILE	0	-0.012	-0.004	64.178	0.001	0.001	0.000	0.000	0.000	0.000
78	B	132	GLN	0	0.012	0.008	66.468	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	133	ASN	0	-0.024	-0.026	68.725	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	134	LEU	0	-0.025	-0.026	61.519	0.001	0.001	0.000	0.000	0.000	0.000
81	B	135	GLY	0	0.065	0.033	61.154	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	136	THR	0	-0.026	-0.039	61.635	0.001	0.001	0.000	0.000	0.000	0.000
83	B	137	LYS	1	0.874	0.941	63.521	-0.048	-0.048	0.000	0.000	0.000	0.000
84	B	138	LEU	0	0.044	0.022	56.662	0.003	0.003	0.000	0.000	0.000	0.000
85	B	139	ALA	0	0.017	0.012	58.592	0.004	0.004	0.000	0.000	0.000	0.000
86	B	140	THR	0	-0.054	-0.027	58.702	0.003	0.003	0.000	0.000	0.000	0.000
87	B	141	GLN	0	0.015	0.018	57.997	0.000	0.000	0.000	0.000	0.000	0.000
88	B	142	MET	0	0.070	0.027	51.104	0.006	0.006	0.000	0.000	0.000	0.000
89	B	143	ARG	1	0.841	0.925	53.931	-0.026	-0.026	0.000	0.000	0.000	0.000
90	B	144	LYS	1	0.837	0.923	55.032	-0.073	-0.073	0.000	0.000	0.000	0.000
91	B	145	LEU	0	0.001	0.007	50.593	0.006	0.006	0.000	0.000	0.000	0.000
92	B	146	THR	0	-0.053	-0.015	48.929	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	147	SER	0	-0.024	-0.022	49.342	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	148	ASN	0	0.001	0.006	49.920	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	149	LEU	0	0.048	0.026	50.722	0.006	0.006	0.000	0.000	0.000	0.000
96	B	150	ARG	1	0.801	0.911	51.952	0.008	0.008	0.000	0.000	0.000	0.000
97	B	151	ILE	0	-0.016	-0.004	53.868	0.008	0.008	0.000	0.000	0.000	0.000
98	B	152	GLY	0	0.042	0.022	56.329	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	153	PHE	0	-0.060	-0.039	57.194	0.007	0.007	0.000	0.000	0.000	0.000
100	B	154	GLY	0	0.038	0.025	58.994	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	155	ALA	0	-0.011	0.002	59.911	0.005	0.005	0.000	0.000	0.000	0.000
102	B	156	PHE	0	-0.009	-0.005	59.103	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	157	VAL	0	0.024	0.024	62.326	0.001	0.001	0.000	0.000	0.000	0.000
104	B	158	ASP	-1	-0.704	-0.848	62.975	0.048	0.048	0.000	0.000	0.000	0.000
105	B	159	LYS	1	0.816	0.900	57.993	-0.035	-0.035	0.000	0.000	0.000	0.000
106	B	160	PRO	0	-0.027	-0.014	63.922	0.002	0.002	0.000	0.000	0.000	0.000
107	B	161	VAL	0	0.011	-0.015	65.291	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	162	SER	0	0.021	-0.004	68.284	0.003	0.003	0.000	0.000	0.000	0.000
109	B	163	PRO	0	-0.033	-0.007	67.293	0.001	0.001	0.000	0.000	0.000	0.000
110	B	164	TYR	0	0.055	0.023	63.407	0.001	0.001	0.000	0.000	0.000	0.000
111	B	165	MET	0	0.042	0.035	68.446	0.001	0.001	0.000	0.000	0.000	0.000
112	B	166	TYR	0	-0.029	-0.020	70.654	0.003	0.003	0.000	0.000	0.000	0.000
113	B	167	ILE	0	-0.104	-0.064	73.554	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	168	SER	0	0.092	0.051	74.975	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	169	PRO	0	-0.082	-0.018	77.919	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	170	PRO	0	-0.047	-0.015	81.303	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	171	GLU	-1	-0.881	-0.947	80.421	0.003	0.003	0.000	0.000	0.000	0.000
118	B	172	ALA	0	0.023	-0.001	80.729	0.000	0.000	0.000	0.000	0.000	0.000
119	B	173	LEU	0	-0.070	-0.044	77.777	0.002	0.002	0.000	0.000	0.000	0.000
120	B	174	GLU	-1	-0.877	-0.933	75.619	0.014	0.014	0.000	0.000	0.000	0.000
121	B	175	ASN	0	-0.082	-0.038	76.027	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	176	PRO	0	-0.008	0.008	76.612	0.001	0.001	0.000	0.000	0.000	0.000
123	B	177	CYS	0	-0.051	-0.039	74.849	0.001	0.001	0.000	0.000	0.000	0.000
124	B	178	TYR	0	0.011	-0.004	78.797	0.001	0.001	0.000	0.000	0.000	0.000
125	B	179	ASP	-1	-0.801	-0.868	80.307	0.031	0.031	0.000	0.000	0.000	0.000
126	B	180	MET	0	-0.007	0.015	81.476	0.000	0.000	0.000	0.000	0.000	0.000
127	B	181	LYS	1	0.932	0.923	83.414	-0.026	-0.026	0.000	0.000	0.000	0.000
128	B	182	THR	0	-0.055	-0.007	80.506	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	183	THR	0	0.006	-0.002	80.252	0.001	0.001	0.000	0.000	0.000	0.000
130	B	185	LEU	0	0.001	0.003	71.109	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	186	PRO	0	0.028	0.032	72.261	0.003	0.003	0.000	0.000	0.000	0.000
132	B	187	MET	0	-0.011	0.006	67.667	0.001	0.001	0.000	0.000	0.000	0.000
133	B	188	PHE	0	-0.005	-0.016	64.190	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	189	GLY	0	0.014	0.022	62.887	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	190	TYR	0	-0.032	-0.039	56.282	0.004	0.004	0.000	0.000	0.000	0.000
136	B	191	LYS	1	0.903	0.971	61.023	-0.021	-0.021	0.000	0.000	0.000	0.000
137	B	192	HIS	0	-0.018	0.004	56.507	0.008	0.008	0.000	0.000	0.000	0.000
138	B	193	VAL	0	-0.015	-0.019	60.119	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	194	LEU	0	-0.029	-0.004	59.616	0.003	0.003	0.000	0.000	0.000	0.000
140	B	195	THR	0	-0.005	-0.001	56.082	0.005	0.005	0.000	0.000	0.000	0.000
141	B	196	LEU	0	0.028	0.017	51.012	0.004	0.004	0.000	0.000	0.000	0.000
142	B	197	THR	0	-0.062	-0.028	54.959	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	198	ASP	-1	-0.783	-0.893	55.281	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	199	GLN	0	-0.034	-0.019	57.766	0.005	0.005	0.000	0.000	0.000	0.000
145	B	200	VAL	0	0.051	0.014	59.285	0.001	0.001	0.000	0.000	0.000	0.000
146	B	201	THR	0	0.009	0.008	61.752	0.002	0.002	0.000	0.000	0.000	0.000
147	B	202	ARG	1	0.840	0.898	62.606	0.007	0.007	0.000	0.000	0.000	0.000
148	B	203	PHE	0	0.020	0.029	59.794	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	204	ASN	0	0.041	0.033	63.496	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	205	GLU	-1	-0.915	-0.959	67.032	0.004	0.004	0.000	0.000	0.000	0.000
151	B	206	GLU	-1	-0.779	-0.883	64.386	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	207	VAL	0	-0.010	0.006	64.295	0.001	0.001	0.000	0.000	0.000	0.000
153	B	208	LYS	1	0.915	0.967	67.216	-0.017	-0.017	0.000	0.000	0.000	0.000
154	B	209	LYS	1	0.804	0.903	68.657	0.001	0.001	0.000	0.000	0.000	0.000
155	B	210	GLN	0	-0.053	-0.010	66.393	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	211	SER	0	0.003	-0.003	69.831	0.002	0.002	0.000	0.000	0.000	0.000
157	B	212	VAL	0	0.025	0.028	70.089	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	213	SER	0	-0.004	-0.013	69.601	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	214	ARG	1	0.835	0.887	71.604	-0.032	-0.032	0.000	0.000	0.000	0.000
160	B	215	ASN	0	-0.014	-0.003	67.591	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	216	ARG	1	0.854	0.929	70.710	-0.033	-0.033	0.000	0.000	0.000	0.000
162	B	217	ASP	-1	-0.869	-0.949	66.559	0.058	0.058	0.000	0.000	0.000	0.000
163	B	218	ALA	0	-0.027	-0.016	67.776	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	219	PRO	0	-0.077	-0.028	62.470	0.003	0.003	0.000	0.000	0.000	0.000
165	B	220	GLU	-1	-0.756	-0.864	62.472	0.054	0.054	0.000	0.000	0.000	0.000
166	B	221	GLY	0	-0.032	-0.032	60.383	0.004	0.004	0.000	0.000	0.000	0.000
167	B	222	GLY	0	0.004	-0.011	58.555	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	223	PHE	0	0.052	0.005	53.566	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	224	ASP	-1	-0.786	-0.899	53.928	0.029	0.029	0.000	0.000	0.000	0.000
170	B	225	ALA	0	-0.027	-0.011	54.874	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	226	ILE	0	0.014	0.019	50.489	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	227	MET	0	-0.016	0.035	47.390	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	228	GLN	0	0.007	-0.013	50.464	-0.013	-0.013	0.000	0.000	0.000	0.000
174	B	229	ALA	0	0.005	-0.010	52.235	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	230	THR	0	-0.026	-0.015	46.315	0.004	0.004	0.000	0.000	0.000	0.000
176	B	231	VAL	0	-0.005	-0.018	46.331	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	232	CYS	0	-0.117	-0.022	48.222	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	233	ASP	-1	-0.783	-0.880	45.773	-0.021	-0.021	0.000	0.000	0.000	0.000
179	B	234	GLU	-1	-0.942	-0.968	48.793	-0.060	-0.060	0.000	0.000	0.000	0.000
180	B	235	LYS	1	0.879	0.947	50.772	0.034	0.034	0.000	0.000	0.000	0.000
181	B	236	ILE	0	-0.001	0.025	51.627	0.003	0.003	0.000	0.000	0.000	0.000
182	B	237	GLY	0	0.023	0.009	51.449	0.003	0.003	0.000	0.000	0.000	0.000
183	B	238	TRP	0	-0.078	-0.050	46.914	0.005	0.005	0.000	0.000	0.000	0.000
184	B	239	ARG	1	0.805	0.879	46.419	-0.014	-0.014	0.000	0.000	0.000	0.000
185	B	240	ASN	0	-0.027	-0.041	40.163	0.012	0.012	0.000	0.000	0.000	0.000
186	B	241	ASP	-1	-0.839	-0.922	39.392	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	242	ALA	0	-0.020	-0.010	42.225	0.001	0.001	0.000	0.000	0.000	0.000
188	B	243	SER	0	-0.027	-0.010	43.965	0.006	0.006	0.000	0.000	0.000	0.000
189	B	244	HIS	1	0.842	0.905	42.829	-0.036	-0.036	0.000	0.000	0.000	0.000
190	B	245	LEU	0	-0.004	-0.003	46.630	0.012	0.012	0.000	0.000	0.000	0.000
191	B	246	LEU	0	0.016	0.011	49.480	-0.009	-0.009	0.000	0.000	0.000	0.000
192	B	247	VAL	0	-0.030	-0.014	51.384	0.009	0.009	0.000	0.000	0.000	0.000
193	B	248	PHE	0	0.002	0.002	54.486	-0.008	-0.008	0.000	0.000	0.000	0.000
194	B	249	THR	0	-0.017	-0.012	56.154	0.006	0.006	0.000	0.000	0.000	0.000
195	B	250	THR	0	-0.010	-0.043	59.334	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	251	ASP	-1	-0.789	-0.907	61.963	0.068	0.068	0.000	0.000	0.000	0.000
197	B	252	ALA	0	0.023	0.034	63.702	0.004	0.004	0.000	0.000	0.000	0.000
198	B	253	LYS	1	0.951	0.975	61.527	-0.076	-0.076	0.000	0.000	0.000	0.000
199	B	254	THR	0	0.017	0.015	56.610	-0.006	-0.006	0.000	0.000	0.000	0.000
200	B	255	HIS	1	0.769	0.893	59.506	-0.053	-0.053	0.000	0.000	0.000	0.000
201	B	256	ILE	0	-0.003	0.002	54.965	0.003	0.003	0.000	0.000	0.000	0.000
202	B	257	ALA	0	-0.015	-0.013	52.840	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	258	LEU	0	-0.030	-0.039	53.956	0.006	0.006	0.000	0.000	0.000	0.000
204	B	259	ASP	-1	-0.786	-0.874	57.199	0.068	0.068	0.000	0.000	0.000	0.000
205	B	260	GLY	0	0.024	0.013	59.323	-0.003	-0.003	0.000	0.000	0.000	0.000
206	B	261	ARG	1	0.923	0.969	59.996	-0.053	-0.053	0.000	0.000	0.000	0.000
207	B	262	LEU	0	-0.045	-0.028	61.814	-0.003	-0.003	0.000	0.000	0.000	0.000
208	B	263	ALA	0	-0.030	-0.008	64.091	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	264	GLY	0	-0.014	-0.001	64.901	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	265	ILE	0	-0.049	-0.007	59.080	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	266	VAL	0	-0.009	-0.026	58.581	0.005	0.005	0.000	0.000	0.000	0.000
212	B	267	GLN	0	-0.009	0.012	54.959	0.000	0.000	0.000	0.000	0.000	0.000
213	B	268	PRO	0	0.040	0.013	51.305	0.003	0.003	0.000	0.000	0.000	0.000
214	B	269	ASN	0	0.004	-0.021	51.029	-0.011	-0.011	0.000	0.000	0.000	0.000
215	B	270	ASP	-1	-0.743	-0.868	48.808	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	271	GLY	0	0.003	-0.003	47.304	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	272	GLN	0	0.006	0.002	45.689	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	274	HIS	1	0.816	0.875	51.663	0.009	0.009	0.000	0.000	0.000	0.000
219	B	275	VAL	0	0.028	0.003	55.268	0.002	0.002	0.000	0.000	0.000	0.000
220	B	276	GLY	0	0.049	0.041	57.261	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	277	SER	0	-0.063	-0.046	59.787	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	278	ASP	-1	-0.890	-0.962	61.666	-0.022	-0.022	0.000	0.000	0.000	0.000
223	B	279	ASN	0	-0.029	-0.008	60.105	0.001	0.001	0.000	0.000	0.000	0.000
224	B	280	HIS	0	0.083	0.048	60.966	0.007	0.007	0.000	0.000	0.000	0.000
225	B	281	TYR	0	-0.002	-0.008	54.947	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	282	SER	0	-0.003	0.011	59.290	0.002	0.002	0.000	0.000	0.000	0.000
227	B	283	ALA	0	0.022	0.001	56.784	0.001	0.001	0.000	0.000	0.000	0.000
228	B	284	SER	0	-0.033	-0.002	58.913	0.004	0.004	0.000	0.000	0.000	0.000
229	B	285	THR	0	0.005	-0.017	60.330	0.004	0.004	0.000	0.000	0.000	0.000
230	B	286	THR	0	-0.014	-0.007	58.462	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	287	MET	0	-0.084	0.000	53.413	0.000	0.000	0.000	0.000	0.000	0.000
232	B	288	ASP	-1	-0.776	-0.891	55.569	0.051	0.051	0.000	0.000	0.000	0.000
233	B	289	TYR	0	-0.037	-0.044	55.300	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	290	PRO	0	-0.039	-0.017	50.400	0.001	0.001	0.000	0.000	0.000	0.000
235	B	291	SER	0	0.019	0.003	48.027	0.006	0.006	0.000	0.000	0.000	0.000
236	B	292	LEU	0	0.090	0.028	47.558	-0.004	-0.004	0.000	0.000	0.000	0.000
237	B	293	GLY	0	0.023	0.028	44.167	0.005	0.005	0.000	0.000	0.000	0.000
238	B	294	LEU	0	0.023	0.011	43.682	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	295	MET	0	-0.024	-0.017	45.249	-0.007	-0.007	0.000	0.000	0.000	0.000
240	B	296	THR	0	0.046	0.016	41.264	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	297	GLU	-1	-0.886	-0.924	39.704	0.052	0.052	0.000	0.000	0.000	0.000
242	B	298	LYS	1	0.829	0.910	41.037	-0.029	-0.029	0.000	0.000	0.000	0.000
243	B	299	LEU	0	0.023	0.005	43.285	-0.008	-0.008	0.000	0.000	0.000	0.000
244	B	300	SER	0	-0.026	-0.004	38.166	-0.003	-0.003	0.000	0.000	0.000	0.000
245	B	301	GLN	0	-0.047	-0.037	38.087	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	302	LYS	1	0.818	0.895	39.608	0.003	0.003	0.000	0.000	0.000	0.000
247	B	303	ASN	0	-0.040	-0.002	37.729	0.012	0.012	0.000	0.000	0.000	0.000
248	B	304	ILE	0	0.025	0.013	41.387	-0.003	-0.003	0.000	0.000	0.000	0.000
249	B	305	ASN	0	-0.027	-0.012	43.532	0.023	0.023	0.000	0.000	0.000	0.000
250	B	306	LEU	0	0.015	0.016	46.107	-0.010	-0.010	0.000	0.000	0.000	0.000
251	B	307	ILE	0	0.004	-0.012	49.040	0.011	0.011	0.000	0.000	0.000	0.000
252	B	308	PHE	0	-0.005	-0.001	51.739	-0.009	-0.009	0.000	0.000	0.000	0.000
253	B	309	ALA	0	0.018	0.008	54.511	0.006	0.006	0.000	0.000	0.000	0.000
254	B	310	VAL	0	0.031	0.004	57.518	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	311	THR	0	0.031	0.013	59.939	0.004	0.004	0.000	0.000	0.000	0.000
256	B	312	GLU	-1	-0.893	-0.949	62.394	0.117	0.117	0.000	0.000	0.000	0.000
257	B	313	ASN	0	-0.060	-0.024	63.113	0.003	0.003	0.000	0.000	0.000	0.000
258	B	314	VAL	0	-0.049	-0.022	60.455	0.001	0.001	0.000	0.000	0.000	0.000
259	B	315	VAL	0	0.036	0.027	57.468	0.003	0.003	0.000	0.000	0.000	0.000
260	B	316	ASN	0	0.022	-0.007	57.044	0.000	0.000	0.000	0.000	0.000	0.000
261	B	317	LEU	0	-0.003	0.018	56.012	0.005	0.005	0.000	0.000	0.000	0.000
262	B	318	TYR	0	0.005	-0.025	54.816	0.004	0.004	0.000	0.000	0.000	0.000
263	B	319	GLN	0	-0.005	0.007	52.691	0.003	0.003	0.000	0.000	0.000	0.000
264	B	320	ASN	0	0.022	0.003	51.363	0.002	0.002	0.000	0.000	0.000	0.000
265	B	321	TYR	0	-0.023	-0.028	50.505	0.005	0.005	0.000	0.000	0.000	0.000
266	B	322	SER	0	-0.017	-0.018	48.389	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	323	GLU	-1	-0.993	-0.983	46.879	0.208	0.208	0.000	0.000	0.000	0.000
268	B	324	LEU	0	-0.026	-0.017	45.581	0.009	0.009	0.000	0.000	0.000	0.000
269	B	325	ILE	0	-0.050	-0.001	44.951	-0.005	-0.005	0.000	0.000	0.000	0.000
270	B	326	PRO	0	0.053	0.025	40.925	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	327	GLY	0	-0.022	-0.007	42.547	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	328	THR	0	-0.075	-0.032	43.549	-0.015	-0.015	0.000	0.000	0.000	0.000
273	B	329	THR	0	-0.064	-0.030	47.282	0.013	0.013	0.000	0.000	0.000	0.000
274	B	330	VAL	0	0.012	0.005	49.726	-0.009	-0.009	0.000	0.000	0.000	0.000
275	B	331	GLY	0	-0.020	-0.017	53.256	0.006	0.006	0.000	0.000	0.000	0.000
276	B	332	VAL	0	0.043	0.029	56.225	-0.005	-0.005	0.000	0.000	0.000	0.000
277	B	333	LEU	0	-0.032	-0.022	59.994	-0.003	-0.003	0.000	0.000	0.000	0.000
278	B	334	SER	0	-0.039	-0.032	62.253	0.003	0.003	0.000	0.000	0.000	0.000
279	B	335	MET	0	0.009	-0.012	65.930	0.000	0.000	0.000	0.000	0.000	0.000
280	B	336	ASP	-1	-0.747	-0.815	68.696	0.065	0.065	0.000	0.000	0.000	0.000
281	B	337	SER	0	0.012	-0.009	64.132	-0.002	-0.002	0.000	0.000	0.000	0.000
282	B	338	SER	0	-0.066	-0.064	65.307	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	339	ASN	0	-0.051	-0.026	61.490	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	340	VAL	0	-0.022	0.022	59.568	0.004	0.004	0.000	0.000	0.000	0.000
285	B	341	LEU	0	-0.037	-0.038	58.960	-0.006	-0.006	0.000	0.000	0.000	0.000
286	B	342	GLN	0	0.015	0.015	57.927	-0.004	-0.004	0.000	0.000	0.000	0.000
287	B	343	LEU	0	0.066	0.037	56.607	0.004	0.004	0.000	0.000	0.000	0.000
288	B	344	ILE	0	0.022	0.015	53.955	0.004	0.004	0.000	0.000	0.000	0.000
289	B	345	VAL	0	-0.063	-0.043	53.089	0.003	0.003	0.000	0.000	0.000	0.000
290	B	346	ASP	-1	-0.903	-0.950	53.264	0.126	0.126	0.000	0.000	0.000	0.000
291	B	347	ALA	0	0.018	0.010	50.683	0.009	0.009	0.000	0.000	0.000	0.000
292	B	348	TYR	0	0.015	0.008	46.853	0.009	0.009	0.000	0.000	0.000	0.000
293	B	349	GLY	0	0.023	0.014	47.276	0.004	0.004	0.000	0.000	0.000	0.000
294	B	350	LYS	1	0.966	0.981	46.524	-0.154	-0.154	0.000	0.000	0.000	0.000
295	B	351	ILE	0	-0.004	0.004	43.888	0.014	0.014	0.000	0.000	0.000	0.000
296	B	352	ARG	1	0.804	0.891	41.141	-0.109	-0.109	0.000	0.000	0.000	0.000
297	B	353	SER	0	-0.037	0.000	42.627	0.011	0.011	0.000	0.000	0.000	0.000
298	B	354	LYS	1	0.921	0.960	39.465	-0.161	-0.161	0.000	0.000	0.000	0.000
299	B	355	VAL	0	-0.020	-0.008	33.620	-0.021	-0.021	0.000	0.000	0.000	0.000
300	B	356	GLU	-1	-0.828	-0.895	34.963	0.345	0.345	0.000	0.000	0.000	0.000
301	B	357	LEU	0	0.002	0.010	27.779	-0.030	-0.030	0.000	0.000	0.000	0.000
302	B	358	GLU	-1	-0.800	-0.888	31.556	0.155	0.155	0.000	0.000	0.000	0.000
303	B	359	VAL	0	0.009	-0.011	26.731	0.006	0.006	0.000	0.000	0.000	0.000
304	B	360	ARG	1	0.802	0.897	29.396	-0.092	-0.092	0.000	0.000	0.000	0.000
305	B	361	ASP	-1	-0.887	-0.969	27.898	-0.023	-0.023	0.000	0.000	0.000	0.000
306	B	362	LEU	0	-0.009	0.001	22.456	0.026	0.026	0.000	0.000	0.000	0.000
307	B	363	PRO	0	-0.052	-0.027	22.217	-0.004	-0.004	0.000	0.000	0.000	0.000
308	B	364	GLU	-1	-0.853	-0.931	23.524	0.147	0.147	0.000	0.000	0.000	0.000
309	B	365	GLU	-1	-0.862	-0.944	18.626	0.584	0.584	0.000	0.000	0.000	0.000
310	B	366	LEU	0	-0.057	-0.015	17.802	0.103	0.103	0.000	0.000	0.000	0.000
311	B	367	SER	0	0.064	0.040	20.071	-0.086	-0.086	0.000	0.000	0.000	0.000
312	B	368	LEU	0	-0.042	-0.032	20.027	0.067	0.067	0.000	0.000	0.000	0.000
313	B	369	SER	0	-0.044	-0.016	20.214	-0.036	-0.036	0.000	0.000	0.000	0.000
314	B	370	PHE	0	0.008	-0.010	22.647	-0.027	-0.027	0.000	0.000	0.000	0.000
315	B	371	ASN	0	0.010	0.017	22.952	0.001	0.001	0.000	0.000	0.000	0.000
316	B	372	ALA	0	0.034	0.023	26.453	-0.025	-0.025	0.000	0.000	0.000	0.000
317	B	373	THR	0	-0.037	-0.005	27.516	0.016	0.016	0.000	0.000	0.000	0.000
318	B	374	CYS	0	-0.061	-0.041	30.545	-0.004	-0.004	0.000	0.000	0.000	0.000
319	B	375	LEU	0	0.024	0.009	34.085	-0.034	-0.034	0.000	0.000	0.000	0.000
320	B	376	ASN	0	-0.009	-0.005	35.230	0.017	0.017	0.000	0.000	0.000	0.000
321	B	377	ASN	0	-0.064	-0.028	30.347	-0.010	-0.010	0.000	0.000	0.000	0.000
322	B	378	GLU	-1	-0.889	-0.921	30.831	0.575	0.575	0.000	0.000	0.000	0.000
323	B	379	VAL	0	-0.068	-0.054	27.102	-0.014	-0.014	0.000	0.000	0.000	0.000
324	B	380	ILE	0	0.021	0.009	30.019	0.008	0.008	0.000	0.000	0.000	0.000
325	B	381	PRO	0	-0.032	-0.021	27.066	0.001	0.001	0.000	0.000	0.000	0.000
326	B	382	GLY	0	0.023	0.016	26.938	-0.032	-0.032	0.000	0.000	0.000	0.000
327	B	383	LEU	0	-0.024	-0.017	28.320	-0.056	-0.056	0.000	0.000	0.000	0.000
328	B	384	LYS	1	0.896	0.947	28.778	-0.353	-0.353	0.000	0.000	0.000	0.000
329	B	385	SER	0	0.007	-0.031	30.424	-0.027	-0.027	0.000	0.000	0.000	0.000
330	B	387	MET	0	0.042	0.023	36.293	-0.029	-0.029	0.000	0.000	0.000	0.000
331	B	388	GLY	0	0.021	-0.004	40.102	0.013	0.013	0.000	0.000	0.000	0.000
332	B	389	LEU	0	-0.104	-0.041	37.331	0.003	0.003	0.000	0.000	0.000	0.000
333	B	390	LYS	1	0.915	0.958	41.575	-0.196	-0.196	0.000	0.000	0.000	0.000
334	B	391	ILE	0	-0.013	-0.005	42.171	0.006	0.006	0.000	0.000	0.000	0.000
335	B	392	GLY	0	0.072	0.031	41.437	0.001	0.001	0.000	0.000	0.000	0.000
336	B	393	ASP	-1	-0.846	-0.908	38.834	0.232	0.232	0.000	0.000	0.000	0.000
337	B	394	THR	0	-0.060	-0.051	32.738	-0.018	-0.018	0.000	0.000	0.000	0.000
338	B	395	VAL	0	0.002	0.011	31.759	0.018	0.018	0.000	0.000	0.000	0.000
339	B	396	SER	0	-0.023	-0.012	26.733	-0.029	-0.029	0.000	0.000	0.000	0.000
340	B	397	PHE	0	0.058	0.032	26.960	0.030	0.030	0.000	0.000	0.000	0.000
341	B	398	SER	0	-0.056	-0.027	21.084	0.020	0.020	0.000	0.000	0.000	0.000
342	B	399	ILE	0	-0.021	-0.017	21.185	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	400	GLU	-1	-0.830	-0.900	16.497	1.790	1.790	0.000	0.000	0.000	0.000
344	B	401	ALA	0	0.007	-0.008	16.854	-0.152	-0.152	0.000	0.000	0.000	0.000
345	B	402	LYS	1	0.931	0.960	14.560	-1.892	-1.892	0.000	0.000	0.000	0.000
346	B	403	VAL	0	0.002	0.016	14.016	-0.158	-0.158	0.000	0.000	0.000	0.000
347	B	404	ARG	1	0.788	0.892	15.844	-0.451	-0.451	0.000	0.000	0.000	0.000
348	B	405	GLY	0	0.071	0.041	15.065	-0.108	-0.108	0.000	0.000	0.000	0.000
349	B	406	CYS	0	-0.127	-0.077	10.029	0.323	0.323	0.000	0.000	0.000	0.000
350	B	407	PRO	0	0.005	0.017	15.706	-0.137	-0.137	0.000	0.000	0.000	0.000
351	B	408	GLN	0	0.031	-0.001	17.614	-0.188	-0.188	0.000	0.000	0.000	0.000
352	B	409	GLU	-1	-0.807	-0.901	15.989	-0.976	-0.976	0.000	0.000	0.000	0.000
353	B	410	LYS	1	0.895	0.926	19.579	0.424	0.424	0.000	0.000	0.000	0.000
354	B	411	GLU	-1	-0.886	-0.922	20.976	-0.556	-0.556	0.000	0.000	0.000	0.000
355	B	412	LYS	1	0.883	0.951	20.739	0.312	0.312	0.000	0.000	0.000	0.000
356	B	413	SER	0	0.023	0.004	22.050	0.044	0.044	0.000	0.000	0.000	0.000
357	B	414	PHE	0	-0.016	0.003	20.529	0.014	0.014	0.000	0.000	0.000	0.000
358	B	415	THR	0	-0.011	-0.003	25.453	-0.023	-0.023	0.000	0.000	0.000	0.000
359	B	416	ILE	0	0.028	0.017	23.158	0.043	0.043	0.000	0.000	0.000	0.000
360	B	417	LYS	1	0.816	0.908	27.645	-0.125	-0.125	0.000	0.000	0.000	0.000
361	B	418	PRO	0	0.036	0.021	30.985	0.024	0.024	0.000	0.000	0.000	0.000
362	B	419	VAL	0	0.002	0.010	33.981	-0.029	-0.029	0.000	0.000	0.000	0.000
363	B	420	GLY	0	-0.014	-0.006	36.964	0.002	0.002	0.000	0.000	0.000	0.000
364	B	421	PHE	0	-0.044	-0.025	35.442	-0.009	-0.009	0.000	0.000	0.000	0.000
365	B	422	LYS	0	0.034	0.050	36.823	-0.004	-0.004	0.000	0.000	0.000	0.000
366	B	423	ASP	-1	-0.819	-0.919	33.007	0.033	0.033	0.000	0.000	0.000	0.000
367	B	424	SER	0	-0.042	-0.043	30.103	0.016	0.016	0.000	0.000	0.000	0.000
368	B	425	LEU	0	0.001	0.025	22.890	-0.017	-0.017	0.000	0.000	0.000	0.000
369	B	426	ILE	0	-0.034	-0.018	25.024	0.007	0.007	0.000	0.000	0.000	0.000
370	B	427	VAL	0	0.017	0.000	19.900	-0.023	-0.023	0.000	0.000	0.000	0.000
371	B	428	GLN	0	-0.030	-0.024	19.875	0.013	0.013	0.000	0.000	0.000	0.000
372	B	429	VAL	0	-0.007	0.000	15.886	0.024	0.024	0.000	0.000	0.000	0.000
373	B	430	THR	0	-0.059	-0.019	15.084	-0.087	-0.087	0.000	0.000	0.000	0.000
374	B	431	PHE	0	0.006	-0.030	13.154	0.213	0.213	0.000	0.000	0.000	0.000
375	B	432	ASP	-1	-0.860	-0.902	8.630	-3.739	-3.739	0.000	0.000	0.000	0.000
376	B	434	ASP	-2	-1.904	-1.929	10.333	-5.870	-5.870	0.000	0.000	0.000	0.000
377	B	532	LYS	1	0.903	0.930	33.353	-0.272	-0.272	0.000	0.000	0.000	0.000
378	B	533	GLY	0	0.044	0.022	32.259	-0.024	-0.024	0.000	0.000	0.000	0.000
379	B	534	GLU	-1	-0.886	-0.947	25.726	0.577	0.577	0.000	0.000	0.000	0.000
380	B	535	MET	0	-0.043	-0.044	28.655	-0.013	-0.013	0.000	0.000	0.000	0.000
381	B	536	CYS	0	-0.035	0.006	23.870	0.029	0.029	0.000	0.000	0.000	0.000
382	B	537	SER	0	0.037	0.022	26.090	0.026	0.026	0.000	0.000	0.000	0.000
383	B	538	GLY	0	0.018	-0.006	28.855	0.013	0.013	0.000	0.000	0.000	0.000
384	B	539	HIS	0	-0.037	-0.024	30.785	-0.018	-0.018	0.000	0.000	0.000	0.000
385	B	540	GLY	0	0.008	0.013	30.785	0.034	0.034	0.000	0.000	0.000	0.000
386	B	541	GLN	0	0.025	0.005	27.858	0.001	0.001	0.000	0.000	0.000	0.000
387	B	542	CYS	0	-0.115	-0.015	21.546	0.065	0.065	0.000	0.000	0.000	0.000
388	B	543	SER	0	0.011	0.022	23.567	-0.085	-0.085	0.000	0.000	0.000	0.000
389	B	545	GLY	0	-0.001	-0.007	20.211	0.089	0.089	0.000	0.000	0.000	0.000
390	B	546	ASP	-1	-0.970	-1.001	19.732	1.475	1.475	0.000	0.000	0.000	0.000
391	B	548	LEU	0	0.009	0.007	18.249	0.136	0.136	0.000	0.000	0.000	0.000
392	B	549	CYS	0	-0.037	0.008	21.548	-0.146	-0.146	0.000	0.000	0.000	0.000
393	B	550	ASP	-1	-0.829	-0.924	22.569	0.633	0.633	0.000	0.000	0.000	0.000
394	B	551	SER	0	0.036	-0.001	23.575	0.093	0.093	0.000	0.000	0.000	0.000
395	B	552	ASP	-1	-0.888	-0.926	24.610	0.491	0.491	0.000	0.000	0.000	0.000
396	B	553	TRP	0	-0.046	-0.015	25.765	-0.030	-0.030	0.000	0.000	0.000	0.000
397	B	554	THR	0	-0.013	-0.014	23.606	0.098	0.098	0.000	0.000	0.000	0.000
398	B	555	GLY	0	0.024	0.001	24.196	-0.069	-0.069	0.000	0.000	0.000	0.000
399	B	556	TYR	0	-0.012	-0.007	23.567	-0.047	-0.047	0.000	0.000	0.000	0.000
400	B	557	TYR	0	0.025	-0.009	25.100	0.004	0.004	0.000	0.000	0.000	0.000
401	B	559	ASN	0	0.003	-0.003	27.733	-0.060	-0.060	0.000	0.000	0.000	0.000
402	B	560	CYS	0	-0.085	-0.016	28.106	-0.065	-0.065	0.000	0.000	0.000	0.000
403	B	561	THR	0	0.025	0.006	28.787	0.015	0.015	0.000	0.000	0.000	0.000
404	B	562	THR	0	-0.053	-0.038	26.058	0.019	0.019	0.000	0.000	0.000	0.000
405	B	563	ARG	1	0.811	0.876	28.942	-0.417	-0.417	0.000	0.000	0.000	0.000
406	B	564	THR	0	0.073	0.019	32.021	0.001	0.001	0.000	0.000	0.000	0.000
407	B	565	ASP	-1	-0.806	-0.867	34.587	0.363	0.363	0.000	0.000	0.000	0.000
408	B	566	THR	0	-0.030	-0.015	37.411	-0.014	-0.014	0.000	0.000	0.000	0.000
409	B	567	CYS	0	0.012	0.008	33.847	-0.003	-0.003	0.000	0.000	0.000	0.000
410	B	568	MET	0	-0.002	0.017	37.181	0.001	0.001	0.000	0.000	0.000	0.000
411	B	569	SER	0	-0.005	-0.022	40.724	-0.013	-0.013	0.000	0.000	0.000	0.000
412	B	570	SER	0	-0.017	-0.013	44.235	-0.011	-0.011	0.000	0.000	0.000	0.000
413	B	571	ASN	0	0.010	0.006	45.450	-0.003	-0.003	0.000	0.000	0.000	0.000
414	B	572	GLY	0	0.016	0.011	42.774	-0.005	-0.005	0.000	0.000	0.000	0.000
415	B	573	LEU	0	-0.041	-0.013	40.053	0.019	0.019	0.000	0.000	0.000	0.000
416	B	574	LEU	0	0.053	0.029	34.924	-0.003	-0.003	0.000	0.000	0.000	0.000
417	B	575	CYS	0	-0.054	-0.009	36.954	0.039	0.039	0.000	0.000	0.000	0.000
418	B	576	SER	0	0.006	-0.017	41.351	-0.008	-0.008	0.000	0.000	0.000	0.000
419	B	577	GLY	0	-0.022	0.000	41.801	-0.013	-0.013	0.000	0.000	0.000	0.000
420	B	578	ARG	1	0.841	0.927	42.831	-0.307	-0.307	0.000	0.000	0.000	0.000
421	B	579	GLY	0	0.022	0.003	40.095	0.006	0.006	0.000	0.000	0.000	0.000
422	B	580	LYS	1	0.844	0.931	32.297	-0.685	-0.685	0.000	0.000	0.000	0.000
423	B	582	GLU	-1	-0.914	-0.956	32.077	0.749	0.749	0.000	0.000	0.000	0.000
424	B	584	GLY	0	0.059	0.043	32.611	-0.028	-0.028	0.000	0.000	0.000	0.000
425	B	585	SER	0	0.012	-0.010	35.251	-0.043	-0.043	0.000	0.000	0.000	0.000
426	B	587	VAL	0	0.022	0.021	36.423	-0.015	-0.015	0.000	0.000	0.000	0.000
427	B	588	CYS	0	-0.082	-0.032	39.005	0.009	0.009	0.000	0.000	0.000	0.000
428	B	589	ILE	0	0.009	0.001	37.740	0.013	0.013	0.000	0.000	0.000	0.000
429	B	590	GLN	0	-0.072	-0.034	41.556	-0.020	-0.020	0.000	0.000	0.000	0.000
430	B	591	PRO	0	0.026	0.013	45.090	-0.007	-0.007	0.000	0.000	0.000	0.000
431	B	592	GLY	0	0.013	0.012	47.937	-0.017	-0.017	0.000	0.000	0.000	0.000
432	B	593	SER	0	-0.008	-0.022	45.992	-0.009	-0.009	0.000	0.000	0.000	0.000
433	B	594	TYR	0	-0.040	-0.038	46.652	0.013	0.013	0.000	0.000	0.000	0.000
434	B	595	GLY	0	-0.018	-0.012	47.351	-0.012	-0.012	0.000	0.000	0.000	0.000
435	B	596	ASP	-1	-0.880	-0.930	44.352	0.343	0.343	0.000	0.000	0.000	0.000
436	B	597	THR	0	-0.027	-0.047	42.764	0.016	0.016	0.000	0.000	0.000	0.000
437	B	599	GLU	-1	-0.725	-0.858	45.407	0.303	0.303	0.000	0.000	0.000	0.000
438	B	600	LYS	1	0.881	0.952	48.461	-0.282	-0.282	0.000	0.000	0.000	0.000
439	B	601	CYS	0	0.028	0.019	50.026	0.027	0.027	0.000	0.000	0.000	0.000
440	B	602	PRO	0	-0.037	-0.011	52.067	-0.006	-0.006	0.000	0.000	0.000	0.000
441	B	603	THR	0	-0.011	-0.005	53.810	-0.008	-0.008	0.000	0.000	0.000	0.000
442	B	605	PRO	0	0.005	0.002	52.205	-0.011	-0.011	0.000	0.000	0.000	0.000
443	B	606	ASP	-1	-0.792	-0.887	54.755	0.218	0.218	0.000	0.000	0.000	0.000
444	B	607	ALA	0	0.032	0.006	55.830	0.006	0.006	0.000	0.000	0.000	0.000
445	B	608	CYS	0	-0.046	-0.011	56.587	0.002	0.002	0.000	0.000	0.000	0.000
446	B	609	THR	0	0.000	-0.017	53.963	0.001	0.001	0.000	0.000	0.000	0.000
447	B	610	PHE	0	-0.024	-0.026	48.826	0.007	0.007	0.000	0.000	0.000	0.000
448	B	611	LYS	1	0.823	0.900	52.137	-0.220	-0.220	0.000	0.000	0.000	0.000
449	B	612	LYS	1	0.881	0.957	54.842	-0.234	-0.234	0.000	0.000	0.000	0.000
450	B	613	GLU	-1	-0.850	-0.900	49.940	0.277	0.277	0.000	0.000	0.000	0.000
451	B	614	CYS	0	-0.024	0.009	44.343	-0.008	-0.008	0.000	0.000	0.000	0.000
452	B	615	VAL	0	-0.015	-0.006	52.726	-0.006	-0.006	0.000	0.000	0.000	0.000
453	B	616	GLU	-1	-0.777	-0.877	54.650	0.191	0.191	0.000	0.000	0.000	0.000
454	B	617	CYS	0	-0.014	0.028	42.984	-0.006	-0.006	0.000	0.000	0.000	0.000
455	B	618	LYS	1	0.827	0.894	50.038	-0.220	-0.220	0.000	0.000	0.000	0.000
456	B	619	LYS	1	0.820	0.900	53.748	-0.167	-0.167	0.000	0.000	0.000	0.000
457	B	620	PHE	0	-0.024	-0.007	55.647	-0.009	-0.009	0.000	0.000	0.000	0.000
458	B	621	ASP	-1	-0.927	-0.954	52.113	0.202	0.202	0.000	0.000	0.000	0.000
459	B	622	ARG	1	0.748	0.849	51.643	-0.191	-0.191	0.000	0.000	0.000	0.000
460	B	623	GLU	-1	-0.804	-0.921	51.153	0.247	0.247	0.000	0.000	0.000	0.000
461	B	624	PRO	0	0.046	0.016	46.333	0.006	0.006	0.000	0.000	0.000	0.000
462	B	625	TYR	0	-0.073	-0.044	45.103	-0.012	-0.012	0.000	0.000	0.000	0.000
463	B	626	MET	0	-0.081	-0.036	45.442	0.003	0.003	0.000	0.000	0.000	0.000
464	B	627	THR	0	-0.064	-0.033	43.953	0.005	0.005	0.000	0.000	0.000	0.000
465	B	628	GLU	-1	-0.851	-0.926	40.560	0.354	0.354	0.000	0.000	0.000	0.000
466	B	629	ASN	0	0.000	-0.002	40.196	0.003	0.003	0.000	0.000	0.000	0.000
467	B	630	THR	0	0.051	0.026	40.388	-0.013	-0.013	0.000	0.000	0.000	0.000
468	B	632	ASN	0	-0.038	-0.040	43.394	-0.007	-0.007	0.000	0.000	0.000	0.000
469	B	633	ARG	1	0.835	0.908	37.575	-0.304	-0.304	0.000	0.000	0.000	0.000
470	B	634	TYR	0	0.003	0.009	40.338	0.004	0.004	0.000	0.000	0.000	0.000
471	B	636	ARG	1	0.938	0.979	43.893	-0.257	-0.257	0.000	0.000	0.000	0.000
472	B	637	ASP	-1	-0.803	-0.898	49.245	0.212	0.212	0.000	0.000	0.000	0.000
473	B	638	GLU	-1	-0.928	-0.959	52.799	0.142	0.142	0.000	0.000	0.000	0.000
474	B	639	ILE	0	-0.002	-0.010	53.560	0.000	0.000	0.000	0.000	0.000	0.000
475	B	640	GLU	-1	-0.891	-0.935	57.725	0.121	0.121	0.000	0.000	0.000	0.000
476	B	641	SER	0	-0.041	-0.020	61.359	0.006	0.006	0.000	0.000	0.000	0.000
477	B	642	VAL	0	-0.050	-0.016	63.856	-0.006	-0.006	0.000	0.000	0.000	0.000
478	B	643	LYS	1	0.964	0.961	66.776	-0.104	-0.104	0.000	0.000	0.000	0.000
479	B	644	GLU	-1	-0.944	-0.963	69.971	0.102	0.102	0.000	0.000	0.000	0.000
480	B	645	LEU	0	-0.076	-0.022	70.890	0.004	0.004	0.000	0.000	0.000	0.000
481	B	646	LYS	1	0.824	0.906	65.028	-0.144	-0.144	0.000	0.000	0.000	0.000
482	B	647	ASP	-1	-0.877	-0.948	66.921	0.124	0.124	0.000	0.000	0.000	0.000
483	B	648	THR	0	-0.062	-0.039	69.655	0.003	0.003	0.000	0.000	0.000	0.000
484	B	649	GLY	0	-0.006	0.008	69.298	0.000	0.000	0.000	0.000	0.000	0.000
485	B	650	LYS	1	0.909	0.942	68.338	-0.118	-0.118	0.000	0.000	0.000	0.000
486	B	651	ASP	-1	-0.856	-0.910	65.522	0.129	0.129	0.000	0.000	0.000	0.000
487	B	652	ALA	0	0.001	0.009	63.082	0.004	0.004	0.000	0.000	0.000	0.000
488	B	653	VAL	0	-0.027	-0.004	60.437	-0.003	-0.003	0.000	0.000	0.000	0.000
489	B	654	ASN	0	0.001	-0.015	63.289	0.002	0.002	0.000	0.000	0.000	0.000
490	B	656	THR	0	-0.052	-0.048	63.600	-0.009	-0.009	0.000	0.000	0.000	0.000
491	B	657	TYR	0	-0.056	-0.046	59.024	0.005	0.005	0.000	0.000	0.000	0.000
492	B	658	LYS	1	0.804	0.921	62.746	-0.185	-0.185	0.000	0.000	0.000	0.000
493	B	659	ASN	0	-0.022	-0.014	59.531	0.006	0.006	0.000	0.000	0.000	0.000
494	B	660	GLU	-1	-0.875	-0.934	56.006	0.210	0.210	0.000	0.000	0.000	0.000
495	B	661	ASP	-1	-0.842	-0.888	59.716	0.177	0.177	0.000	0.000	0.000	0.000
496	B	662	ASP	-1	-0.886	-0.959	62.860	0.172	0.172	0.000	0.000	0.000	0.000
497	B	663	CYS	0	-0.033	0.014	64.641	0.001	0.001	0.000	0.000	0.000	0.000
498	B	664	VAL	0	-0.035	-0.034	64.562	0.008	0.008	0.000	0.000	0.000	0.000
499	B	665	VAL	0	0.040	0.038	61.378	-0.007	-0.007	0.000	0.000	0.000	0.000
500	B	666	ARG	1	0.924	0.957	64.304	-0.136	-0.136	0.000	0.000	0.000	0.000
501	B	667	PHE	0	0.037	0.015	58.352	-0.004	-0.004	0.000	0.000	0.000	0.000
502	B	668	GLN	0	0.014	0.003	62.136	-0.004	-0.004	0.000	0.000	0.000	0.000
503	B	669	TYR	0	-0.072	-0.028	55.252	0.003	0.003	0.000	0.000	0.000	0.000
504	B	670	TYR	0	-0.042	-0.046	60.132	-0.003	-0.003	0.000	0.000	0.000	0.000
505	B	671	GLU	-1	-0.873	-0.922	56.533	0.192	0.192	0.000	0.000	0.000	0.000
506	B	672	ASP	-1	-0.771	-0.878	59.674	0.128	0.128	0.000	0.000	0.000	0.000
507	B	673	SER	0	-0.011	-0.019	59.570	0.001	0.001	0.000	0.000	0.000	0.000
508	B	674	SER	0	-0.048	-0.021	56.493	0.000	0.000	0.000	0.000	0.000	0.000
509	B	675	GLY	0	-0.029	-0.005	55.106	0.005	0.005	0.000	0.000	0.000	0.000
510	B	676	LYS	1	0.815	0.911	55.104	-0.129	-0.129	0.000	0.000	0.000	0.000
511	B	677	SER	0	0.034	0.008	54.354	0.005	0.005	0.000	0.000	0.000	0.000
512	B	678	ILE	0	-0.041	-0.003	56.250	0.004	0.004	0.000	0.000	0.000	0.000
513	B	679	LEU	0	-0.016	-0.023	54.803	0.001	0.001	0.000	0.000	0.000	0.000
514	B	680	TYR	0	0.056	0.016	59.177	0.001	0.001	0.000	0.000	0.000	0.000
515	B	681	VAL	0	-0.016	-0.017	59.843	0.003	0.003	0.000	0.000	0.000	0.000
516	B	682	VAL	0	-0.033	-0.009	63.012	-0.004	-0.004	0.000	0.000	0.000	0.000
517	B	683	GLU	-1	-0.872	-0.938	65.777	0.122	0.122	0.000	0.000	0.000	0.000
518	B	684	GLU	-1	-0.921	-0.964	66.933	0.117	0.117	0.000	0.000	0.000	0.000
519	B	685	PRO	0	-0.030	-0.015	64.814	0.001	0.001	0.000	0.000	0.000	0.000
520	B	686	GLU	-1	-0.905	-0.958	67.764	0.130	0.130	0.000	0.000	0.000	0.000
521	B	688	PRO	0	-0.034	-0.020	68.888	-0.005	-0.005	0.000	0.000	0.000	0.000
522	B	689	LYS	1	0.922	0.948	72.033	-0.116	-0.116	0.000	0.000	0.000	0.000
523	B	690	GLY	-1	-0.938	-0.951	75.032	0.111	0.111	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:55:GLU)