FMO DATABASE

FMODB ID: N6J6Q

Calculation Name: 5K5S-B-Xray547

Preferred Name: Calcium sensing receptor

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | phosphate ion | calcium ion

Ligand 3-letter code: NAG | PO4 | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5K5S

Chain ID: B

ChEMBL ID: CHEMBL1878

UniProt ID: P41180

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	542
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-11272095.259521
FMO2-HF: Nuclear repulsion	11053320.125235
FMO2-HF: Total energy	-218775.134286
FMO2-MP2: Total energy	-219408.210547

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:22:PRO)

Summations of interaction energy for fragment #1(B:22:PRO)

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.
-125.41	-116.735	5.46	-4.955	-9.181	-0.046

Interaction energy analysis for fragmet #1(B:22:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.915

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	24	GLN	0	-0.050	-0.028	3.851	3.967	5.410	-0.008	-0.591	-0.843	-0.002
4	B	25	ARG	1	0.877	0.935	3.356	45.630	46.962	0.034	-0.566	-0.801	-0.003
77	B	98	PHE	0	0.018	-0.008	2.216	-9.288	-7.942	4.346	-1.669	-4.023	-0.022
79	B	100	THR	0	-0.014	-0.019	5.188	-3.930	-3.796	-0.001	-0.003	-0.130	0.000
84	B	106	LYS	1	0.867	0.928	4.359	40.879	41.063	-0.001	-0.013	-0.170	0.000
85	B	107	ALA	0	0.034	0.015	4.447	-6.456	-6.288	-0.001	-0.013	-0.154	0.000
87	B	109	GLU	-1	-0.880	-0.919	2.332	-60.286	-58.758	0.802	-0.932	-1.398	-0.009
88	B	110	ALA	0	-0.038	-0.016	2.976	-10.784	-8.539	0.260	-1.161	-1.344	-0.010
89	B	111	THR	0	0.016	-0.003	3.590	2.692	2.705	0.017	0.054	-0.085	0.000
91	B	113	SER	0	-0.064	-0.036	3.273	1.279	1.530	0.013	-0.060	-0.204	0.000
92	B	114	PHE	0	-0.042	-0.016	5.397	2.735	2.766	-0.001	-0.001	-0.029	0.000
5	B	26	ALA	0	0.007	0.020	5.555	3.995	3.995	0.000	0.000	0.000	0.000
6	B	27	GLN	0	-0.016	-0.011	8.018	-4.772	-4.772	0.000	0.000	0.000	0.000
7	B	28	LYS	1	0.811	0.910	10.305	17.283	17.283	0.000	0.000	0.000	0.000
8	B	29	LYS	1	0.929	0.954	13.665	18.176	18.176	0.000	0.000	0.000	0.000
9	B	30	GLY	0	0.056	0.008	15.529	0.560	0.560	0.000	0.000	0.000	0.000
10	B	31	ASP	-1	-0.839	-0.908	17.553	-14.403	-14.403	0.000	0.000	0.000	0.000
11	B	32	ILE	0	0.016	0.014	18.155	-0.062	-0.062	0.000	0.000	0.000	0.000
12	B	33	ILE	0	-0.051	-0.011	11.632	-0.466	-0.466	0.000	0.000	0.000	0.000
13	B	34	LEU	0	0.016	0.007	13.863	-0.029	-0.029	0.000	0.000	0.000	0.000
14	B	35	GLY	0	0.057	0.020	9.947	-1.605	-1.605	0.000	0.000	0.000	0.000
15	B	36	GLY	0	-0.018	-0.009	9.321	2.430	2.430	0.000	0.000	0.000	0.000
16	B	37	LEU	0	-0.002	0.006	6.579	-4.073	-4.073	0.000	0.000	0.000	0.000
17	B	38	PHE	0	0.063	0.028	8.921	2.860	2.860	0.000	0.000	0.000	0.000
18	B	39	PRO	0	-0.006	0.036	9.505	-2.428	-2.428	0.000	0.000	0.000	0.000
19	B	40	ILE	0	-0.007	-0.014	9.227	1.916	1.916	0.000	0.000	0.000	0.000
20	B	41	HIS	1	0.831	0.887	9.043	26.620	26.620	0.000	0.000	0.000	0.000
21	B	42	PHE	0	-0.026	-0.031	12.207	-0.466	-0.466	0.000	0.000	0.000	0.000
22	B	43	GLY	0	0.096	0.066	13.575	0.756	0.756	0.000	0.000	0.000	0.000
23	B	44	VAL	0	-0.069	-0.040	9.935	-1.303	-1.303	0.000	0.000	0.000	0.000
24	B	45	ALA	0	0.009	-0.015	12.617	1.433	1.433	0.000	0.000	0.000	0.000
25	B	46	ALA	0	-0.002	0.010	14.725	-0.296	-0.296	0.000	0.000	0.000	0.000
26	B	47	LYS	1	0.933	0.969	15.128	19.059	19.059	0.000	0.000	0.000	0.000
27	B	48	ASP	-1	-0.837	-0.901	17.855	-14.408	-14.408	0.000	0.000	0.000	0.000
28	B	49	GLN	0	-0.088	-0.061	13.620	0.752	0.752	0.000	0.000	0.000	0.000
29	B	50	ASP	-1	-0.831	-0.930	18.230	-14.117	-14.117	0.000	0.000	0.000	0.000
30	B	51	LEU	0	-0.038	-0.019	17.466	0.496	0.496	0.000	0.000	0.000	0.000
31	B	52	LYS	1	0.909	0.967	20.686	12.415	12.415	0.000	0.000	0.000	0.000
32	B	53	SER	0	-0.051	-0.011	19.346	0.068	0.068	0.000	0.000	0.000	0.000
33	B	54	ARG	1	0.961	0.967	14.762	19.155	19.155	0.000	0.000	0.000	0.000
34	B	55	PRO	0	0.020	0.013	13.810	-0.344	-0.344	0.000	0.000	0.000	0.000
35	B	56	GLU	-1	-0.941	-0.964	11.361	-22.496	-22.496	0.000	0.000	0.000	0.000
36	B	57	SER	0	-0.043	-0.034	5.552	0.137	0.137	0.000	0.000	0.000	0.000
37	B	58	VAL	0	-0.015	-0.005	8.529	0.666	0.666	0.000	0.000	0.000	0.000
38	B	59	GLU	-1	-0.876	-0.937	7.934	-23.025	-23.025	0.000	0.000	0.000	0.000
39	B	60	CYS	0	-0.126	-0.056	7.653	0.077	0.077	0.000	0.000	0.000	0.000
40	B	61	ILE	0	0.064	0.045	10.236	0.285	0.285	0.000	0.000	0.000	0.000
41	B	62	ARG	1	0.872	0.915	13.816	14.320	14.320	0.000	0.000	0.000	0.000
42	B	63	TYR	0	0.070	0.038	11.998	-1.076	-1.076	0.000	0.000	0.000	0.000
43	B	64	ASN	0	-0.009	0.000	14.576	2.198	2.198	0.000	0.000	0.000	0.000
44	B	65	PHE	0	0.067	0.016	15.723	-0.731	-0.731	0.000	0.000	0.000	0.000
45	B	66	ARG	1	0.951	0.985	18.226	13.220	13.220	0.000	0.000	0.000	0.000
46	B	67	GLY	0	0.034	0.014	14.931	0.080	0.080	0.000	0.000	0.000	0.000
47	B	68	PHE	0	0.006	-0.004	12.711	-0.813	-0.813	0.000	0.000	0.000	0.000
48	B	69	ARG	1	0.844	0.919	14.774	13.031	13.031	0.000	0.000	0.000	0.000
49	B	70	TRP	0	-0.044	-0.019	15.634	0.361	0.361	0.000	0.000	0.000	0.000
50	B	71	LEU	0	0.044	0.032	9.772	0.136	0.136	0.000	0.000	0.000	0.000
51	B	72	GLN	0	0.003	-0.010	13.847	-0.665	-0.665	0.000	0.000	0.000	0.000
52	B	73	ALA	0	0.005	0.011	16.637	0.678	0.678	0.000	0.000	0.000	0.000
53	B	74	MET	0	-0.008	0.007	12.745	0.216	0.216	0.000	0.000	0.000	0.000
54	B	75	ILE	0	-0.031	-0.017	12.696	0.311	0.311	0.000	0.000	0.000	0.000
55	B	76	PHE	0	-0.008	-0.008	16.755	0.473	0.473	0.000	0.000	0.000	0.000
56	B	77	ALA	0	0.044	0.017	20.181	0.525	0.525	0.000	0.000	0.000	0.000
57	B	78	ILE	0	-0.011	0.001	15.734	0.359	0.359	0.000	0.000	0.000	0.000
58	B	79	GLU	-1	-0.821	-0.892	19.150	-15.284	-15.284	0.000	0.000	0.000	0.000
59	B	80	GLU	-1	-0.840	-0.872	21.732	-11.015	-11.015	0.000	0.000	0.000	0.000
60	B	81	ILE	0	-0.001	-0.001	22.171	0.455	0.455	0.000	0.000	0.000	0.000
61	B	82	ASN	0	-0.028	-0.031	19.493	0.526	0.526	0.000	0.000	0.000	0.000
62	B	83	SER	0	-0.105	-0.047	23.909	0.446	0.446	0.000	0.000	0.000	0.000
63	B	84	SER	0	0.008	0.009	27.037	0.633	0.633	0.000	0.000	0.000	0.000
64	B	85	PRO	0	0.001	-0.010	28.908	-0.107	-0.107	0.000	0.000	0.000	0.000
65	B	86	ALA	0	-0.032	-0.026	31.458	0.127	0.127	0.000	0.000	0.000	0.000
66	B	87	LEU	0	-0.029	-0.015	26.816	0.070	0.070	0.000	0.000	0.000	0.000
67	B	88	LEU	0	-0.009	0.001	23.300	-0.282	-0.282	0.000	0.000	0.000	0.000
68	B	89	PRO	0	0.038	0.033	26.495	-0.252	-0.252	0.000	0.000	0.000	0.000
69	B	90	ASN	0	-0.092	-0.052	28.066	0.184	0.184	0.000	0.000	0.000	0.000
70	B	91	LEU	0	-0.070	-0.034	23.251	-0.089	-0.089	0.000	0.000	0.000	0.000
71	B	92	THR	0	-0.033	0.006	19.693	0.019	0.019	0.000	0.000	0.000	0.000
72	B	93	LEU	0	0.029	0.009	18.540	-0.569	-0.569	0.000	0.000	0.000	0.000
73	B	94	GLY	0	0.026	0.012	15.424	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	95	TYR	0	-0.010	-0.014	11.450	-0.171	-0.171	0.000	0.000	0.000	0.000
75	B	96	ARG	1	0.819	0.897	6.030	33.774	33.774	0.000	0.000	0.000	0.000
76	B	97	ILE	0	0.010	0.012	8.179	-0.109	-0.109	0.000	0.000	0.000	0.000
78	B	99	ASP	-1	-0.732	-0.858	4.917	-24.372	-24.372	0.000	0.000	0.000	0.000
80	B	102	ASN	0	-0.020	-0.011	10.101	1.209	1.209	0.000	0.000	0.000	0.000
81	B	103	THR	0	-0.002	-0.007	9.455	0.699	0.699	0.000	0.000	0.000	0.000
82	B	104	VAL	0	0.073	0.024	9.505	-2.216	-2.216	0.000	0.000	0.000	0.000
83	B	105	SER	0	0.027	0.018	8.512	-1.480	-1.480	0.000	0.000	0.000	0.000
86	B	108	LEU	0	0.015	0.020	6.712	-1.157	-1.157	0.000	0.000	0.000	0.000
90	B	112	LEU	0	0.010	-0.005	5.840	2.754	2.754	0.000	0.000	0.000	0.000
93	B	115	VAL	0	0.069	0.044	8.380	2.125	2.125	0.000	0.000	0.000	0.000
94	B	116	ALA	0	-0.007	0.005	8.039	1.653	1.653	0.000	0.000	0.000	0.000
95	B	117	GLN	0	-0.046	-0.039	10.047	2.111	2.111	0.000	0.000	0.000	0.000
96	B	118	ASN	0	-0.032	-0.036	13.123	2.371	2.371	0.000	0.000	0.000	0.000
97	B	119	LYS	1	1.030	1.029	11.268	24.307	24.307	0.000	0.000	0.000	0.000
98	B	120	ILE	0	-0.098	-0.042	13.921	0.140	0.140	0.000	0.000	0.000	0.000
99	B	121	ASP	-1	-0.767	-0.870	15.953	-15.029	-15.029	0.000	0.000	0.000	0.000
100	B	122	SER	0	-0.156	-0.100	18.527	0.171	0.171	0.000	0.000	0.000	0.000
101	B	123	LEU	0	-0.008	0.018	15.882	0.330	0.330	0.000	0.000	0.000	0.000
102	B	124	ASN	0	-0.034	-0.031	20.133	0.675	0.675	0.000	0.000	0.000	0.000
103	B	125	LEU	0	-0.032	-0.016	23.638	0.040	0.040	0.000	0.000	0.000	0.000
104	B	126	ASP	-1	-0.920	-0.942	20.613	-14.673	-14.673	0.000	0.000	0.000	0.000
105	B	127	GLU	-1	-0.837	-0.918	19.851	-13.581	-13.581	0.000	0.000	0.000	0.000
106	B	128	PHE	0	0.013	0.017	17.700	-0.217	-0.217	0.000	0.000	0.000	0.000
107	B	129	CYS	0	-0.040	-0.037	19.469	1.084	1.084	0.000	0.000	0.000	0.000
108	B	130	ASN	0	-0.034	-0.002	17.471	-0.345	-0.345	0.000	0.000	0.000	0.000
109	B	131	CYS	0	-0.018	-0.008	17.556	0.936	0.936	0.000	0.000	0.000	0.000
110	B	132	SER	0	-0.021	-0.013	18.385	-0.508	-0.508	0.000	0.000	0.000	0.000
111	B	133	GLU	-1	-0.836	-0.907	20.472	-14.484	-14.484	0.000	0.000	0.000	0.000
112	B	134	HIS	0	-0.084	-0.037	15.011	-0.832	-0.832	0.000	0.000	0.000	0.000
113	B	135	ILE	0	0.035	0.008	16.345	-0.811	-0.811	0.000	0.000	0.000	0.000
114	B	136	PRO	0	-0.047	-0.004	12.213	-0.121	-0.121	0.000	0.000	0.000	0.000
115	B	137	SER	0	0.042	0.008	12.246	-2.061	-2.061	0.000	0.000	0.000	0.000
116	B	138	THR	0	-0.116	-0.078	10.754	-1.972	-1.972	0.000	0.000	0.000	0.000
117	B	139	ILE	0	0.038	0.027	13.150	0.188	0.188	0.000	0.000	0.000	0.000
118	B	140	ALA	0	0.055	0.026	14.960	1.090	1.090	0.000	0.000	0.000	0.000
119	B	141	VAL	0	-0.048	-0.014	10.853	-1.578	-1.578	0.000	0.000	0.000	0.000
120	B	142	VAL	0	0.034	0.017	13.109	1.246	1.246	0.000	0.000	0.000	0.000
121	B	143	GLY	0	0.000	-0.006	12.333	-1.757	-1.757	0.000	0.000	0.000	0.000
122	B	144	ALA	0	0.026	0.027	11.382	0.267	0.267	0.000	0.000	0.000	0.000
123	B	145	THR	0	0.038	-0.004	12.945	1.174	1.174	0.000	0.000	0.000	0.000
124	B	146	GLY	0	0.077	0.057	15.003	0.942	0.942	0.000	0.000	0.000	0.000
125	B	147	SER	0	0.067	0.014	16.015	-0.743	-0.743	0.000	0.000	0.000	0.000
126	B	148	GLY	0	0.063	0.041	17.560	-0.112	-0.112	0.000	0.000	0.000	0.000
127	B	149	VAL	0	-0.043	-0.022	11.027	-0.835	-0.835	0.000	0.000	0.000	0.000
128	B	150	SER	0	-0.021	-0.040	13.253	-1.458	-1.458	0.000	0.000	0.000	0.000
129	B	151	THR	0	0.010	0.012	15.112	-0.411	-0.411	0.000	0.000	0.000	0.000
130	B	152	ALA	0	-0.002	0.007	13.338	0.019	0.019	0.000	0.000	0.000	0.000
131	B	153	VAL	0	-0.030	-0.027	9.956	-0.664	-0.664	0.000	0.000	0.000	0.000
132	B	154	ALA	0	0.023	0.020	12.679	-0.089	-0.089	0.000	0.000	0.000	0.000
133	B	155	ASN	0	-0.020	-0.012	16.167	1.138	1.138	0.000	0.000	0.000	0.000
134	B	156	LEU	0	-0.004	0.009	10.026	-0.073	-0.073	0.000	0.000	0.000	0.000
135	B	157	LEU	0	-0.014	-0.030	11.473	-0.286	-0.286	0.000	0.000	0.000	0.000
136	B	158	GLY	0	-0.012	0.001	14.760	0.601	0.601	0.000	0.000	0.000	0.000
137	B	159	LEU	0	-0.002	0.020	15.983	0.609	0.609	0.000	0.000	0.000	0.000
138	B	160	PHE	0	-0.026	-0.037	13.383	0.097	0.097	0.000	0.000	0.000	0.000
139	B	161	TYR	0	-0.114	-0.074	17.387	0.453	0.453	0.000	0.000	0.000	0.000
140	B	162	ILE	0	-0.012	-0.003	13.458	0.293	0.293	0.000	0.000	0.000	0.000
141	B	163	PRO	0	-0.048	-0.004	17.223	-0.122	-0.122	0.000	0.000	0.000	0.000
142	B	164	GLN	0	-0.015	-0.032	14.338	-0.881	-0.881	0.000	0.000	0.000	0.000
143	B	165	VAL	0	0.021	0.006	16.492	0.963	0.963	0.000	0.000	0.000	0.000
144	B	166	SER	0	-0.007	0.006	16.686	-0.457	-0.457	0.000	0.000	0.000	0.000
145	B	167	TYR	0	-0.004	-0.025	12.899	1.080	1.080	0.000	0.000	0.000	0.000
146	B	168	ALA	0	0.002	-0.017	18.077	0.573	0.573	0.000	0.000	0.000	0.000
147	B	169	SER	0	0.008	0.024	17.506	-0.055	-0.055	0.000	0.000	0.000	0.000
148	B	170	SER	0	0.005	-0.005	19.806	-0.137	-0.137	0.000	0.000	0.000	0.000
149	B	171	SER	0	0.012	-0.001	22.599	0.611	0.611	0.000	0.000	0.000	0.000
150	B	172	ARG	1	1.026	1.016	24.374	9.669	9.669	0.000	0.000	0.000	0.000
151	B	173	LEU	0	-0.017	0.001	23.751	0.169	0.169	0.000	0.000	0.000	0.000
152	B	174	LEU	0	-0.034	-0.025	18.804	-0.017	-0.017	0.000	0.000	0.000	0.000
153	B	175	SER	0	-0.021	-0.025	22.906	-0.188	-0.188	0.000	0.000	0.000	0.000
154	B	176	ASN	0	-0.008	-0.006	25.677	0.384	0.384	0.000	0.000	0.000	0.000
155	B	177	LYS	1	0.886	0.958	23.763	11.895	11.895	0.000	0.000	0.000	0.000
156	B	178	ASN	0	-0.041	-0.009	26.575	-0.014	-0.014	0.000	0.000	0.000	0.000
157	B	179	GLN	0	0.013	0.013	22.412	0.183	0.183	0.000	0.000	0.000	0.000
158	B	180	PHE	0	0.028	0.015	19.446	-0.501	-0.501	0.000	0.000	0.000	0.000
159	B	181	LYS	1	0.909	0.960	21.891	12.124	12.124	0.000	0.000	0.000	0.000
160	B	182	SER	0	-0.018	-0.024	18.169	0.604	0.604	0.000	0.000	0.000	0.000
161	B	183	PHE	0	0.008	0.008	17.240	-0.501	-0.501	0.000	0.000	0.000	0.000
162	B	184	LEU	0	-0.002	0.010	20.111	0.811	0.811	0.000	0.000	0.000	0.000
163	B	185	ARG	1	0.714	0.818	20.255	11.474	11.474	0.000	0.000	0.000	0.000
164	B	186	THR	0	-0.001	-0.027	21.575	0.368	0.368	0.000	0.000	0.000	0.000
165	B	187	ILE	0	-0.058	-0.002	21.972	0.253	0.253	0.000	0.000	0.000	0.000
166	B	188	PRO	0	-0.006	-0.009	24.410	-0.070	-0.070	0.000	0.000	0.000	0.000
167	B	189	ASN	0	0.030	0.017	26.310	-0.237	-0.237	0.000	0.000	0.000	0.000
168	B	190	ASP	-1	-0.742	-0.873	25.906	-11.040	-11.040	0.000	0.000	0.000	0.000
169	B	191	GLU	-1	-0.881	-0.934	29.001	-8.982	-8.982	0.000	0.000	0.000	0.000
170	B	192	HIS	0	0.018	0.008	32.296	0.398	0.398	0.000	0.000	0.000	0.000
171	B	193	GLN	0	0.000	0.012	27.621	0.281	0.281	0.000	0.000	0.000	0.000
172	B	194	ALA	0	0.035	0.004	31.980	0.159	0.159	0.000	0.000	0.000	0.000
173	B	195	THR	0	-0.014	-0.014	33.686	0.245	0.245	0.000	0.000	0.000	0.000
174	B	196	ALA	0	-0.029	-0.010	35.495	0.214	0.214	0.000	0.000	0.000	0.000
175	B	197	MET	0	-0.049	-0.011	32.109	0.196	0.196	0.000	0.000	0.000	0.000
176	B	198	ALA	0	0.032	0.034	37.009	0.150	0.150	0.000	0.000	0.000	0.000
177	B	199	ASP	-1	-0.740	-0.852	40.141	-7.326	-7.326	0.000	0.000	0.000	0.000
178	B	200	ILE	0	-0.063	-0.043	37.850	0.171	0.171	0.000	0.000	0.000	0.000
179	B	201	ILE	0	-0.010	-0.006	39.113	0.120	0.120	0.000	0.000	0.000	0.000
180	B	202	GLU	-1	-0.863	-0.927	43.010	-6.596	-6.596	0.000	0.000	0.000	0.000
181	B	203	TYR	0	-0.082	-0.039	44.819	0.188	0.188	0.000	0.000	0.000	0.000
182	B	204	PHE	0	-0.059	-0.050	42.781	0.137	0.137	0.000	0.000	0.000	0.000
183	B	205	ARG	1	0.913	0.971	47.115	5.998	5.998	0.000	0.000	0.000	0.000
184	B	206	TRP	0	-0.017	-0.005	41.908	-0.020	-0.020	0.000	0.000	0.000	0.000
185	B	207	ASN	0	0.063	0.015	46.139	-0.147	-0.147	0.000	0.000	0.000	0.000
186	B	208	TRP	0	0.039	0.018	45.600	-0.052	-0.052	0.000	0.000	0.000	0.000
187	B	209	VAL	0	-0.002	-0.006	40.188	-0.048	-0.048	0.000	0.000	0.000	0.000
188	B	210	GLY	0	0.054	0.030	38.965	0.032	0.032	0.000	0.000	0.000	0.000
189	B	211	THR	0	-0.098	-0.064	34.603	-0.153	-0.153	0.000	0.000	0.000	0.000
190	B	212	ILE	0	0.017	0.002	30.015	-0.016	-0.016	0.000	0.000	0.000	0.000
191	B	213	ALA	0	0.013	0.009	28.234	-0.098	-0.098	0.000	0.000	0.000	0.000
192	B	214	ALA	0	0.013	0.009	23.183	-0.058	-0.058	0.000	0.000	0.000	0.000
193	B	215	ASP	-1	-0.810	-0.902	24.355	-11.544	-11.544	0.000	0.000	0.000	0.000
194	B	216	ASP	-1	-0.861	-0.926	20.149	-14.081	-14.081	0.000	0.000	0.000	0.000
195	B	217	ASP	-1	-0.858	-0.948	20.594	-13.365	-13.365	0.000	0.000	0.000	0.000
196	B	218	TYR	0	-0.139	-0.089	21.892	-0.024	-0.024	0.000	0.000	0.000	0.000
197	B	219	GLY	0	0.045	0.024	23.604	0.442	0.442	0.000	0.000	0.000	0.000
198	B	220	ARG	1	0.820	0.907	22.706	12.685	12.685	0.000	0.000	0.000	0.000
199	B	221	PRO	0	-0.067	-0.044	25.791	0.345	0.345	0.000	0.000	0.000	0.000
200	B	222	GLY	0	0.027	0.024	27.958	0.311	0.311	0.000	0.000	0.000	0.000
201	B	223	ILE	0	-0.008	-0.011	29.632	0.290	0.290	0.000	0.000	0.000	0.000
202	B	224	GLU	-1	-0.909	-0.944	31.606	-8.406	-8.406	0.000	0.000	0.000	0.000
203	B	225	LYS	1	0.834	0.925	32.438	8.730	8.730	0.000	0.000	0.000	0.000
204	B	226	PHE	0	-0.010	-0.017	33.830	0.227	0.227	0.000	0.000	0.000	0.000
205	B	227	ARG	1	0.912	0.965	35.726	8.333	8.333	0.000	0.000	0.000	0.000
206	B	228	GLU	-1	-0.922	-0.960	36.258	-8.214	-8.214	0.000	0.000	0.000	0.000
207	B	229	GLU	-1	-0.870	-0.940	37.704	-7.533	-7.533	0.000	0.000	0.000	0.000
208	B	230	ALA	0	-0.003	-0.003	39.781	0.186	0.186	0.000	0.000	0.000	0.000
209	B	231	GLU	-1	-0.878	-0.945	41.499	-7.282	-7.282	0.000	0.000	0.000	0.000
210	B	232	GLU	-1	-1.002	-0.992	43.102	-6.659	-6.659	0.000	0.000	0.000	0.000
211	B	233	ARG	1	0.671	0.810	41.417	7.429	7.429	0.000	0.000	0.000	0.000
212	B	234	ASP	-1	-0.935	-0.952	46.222	-6.165	-6.165	0.000	0.000	0.000	0.000
213	B	235	ILE	0	-0.084	-0.040	42.495	0.038	0.038	0.000	0.000	0.000	0.000
214	B	236	CYS	0	-0.038	-0.010	44.034	0.018	0.018	0.000	0.000	0.000	0.000
215	B	237	ILE	0	-0.039	-0.027	38.522	-0.074	-0.074	0.000	0.000	0.000	0.000
216	B	238	ASP	-1	-0.839	-0.877	41.985	-7.074	-7.074	0.000	0.000	0.000	0.000
217	B	239	PHE	0	0.024	0.006	36.259	-0.067	-0.067	0.000	0.000	0.000	0.000
218	B	240	SER	0	-0.037	-0.027	35.015	0.006	0.006	0.000	0.000	0.000	0.000
219	B	241	GLU	-1	-0.843	-0.898	33.099	-8.746	-8.746	0.000	0.000	0.000	0.000
220	B	242	LEU	0	-0.022	-0.016	27.826	-0.179	-0.179	0.000	0.000	0.000	0.000
221	B	243	ILE	0	0.004	0.007	26.171	0.072	0.072	0.000	0.000	0.000	0.000
222	B	244	SER	0	0.041	0.013	21.698	-0.560	-0.560	0.000	0.000	0.000	0.000
223	B	245	GLN	0	-0.077	-0.040	16.766	0.078	0.078	0.000	0.000	0.000	0.000
224	B	246	TYR	0	-0.086	-0.053	14.981	-0.651	-0.651	0.000	0.000	0.000	0.000
225	B	247	SER	0	0.001	0.000	21.559	0.067	0.067	0.000	0.000	0.000	0.000
226	B	248	ASP	-1	-0.888	-0.940	25.389	-11.108	-11.108	0.000	0.000	0.000	0.000
227	B	249	GLU	-1	-0.995	-1.005	27.848	-9.339	-9.339	0.000	0.000	0.000	0.000
228	B	250	GLU	-1	-0.883	-0.956	30.435	-9.220	-9.220	0.000	0.000	0.000	0.000
229	B	251	GLU	-1	-0.872	-0.922	27.527	-10.816	-10.816	0.000	0.000	0.000	0.000
230	B	252	ILE	0	-0.030	-0.024	27.080	0.183	0.183	0.000	0.000	0.000	0.000
231	B	253	GLN	0	-0.088	-0.043	31.462	0.407	0.407	0.000	0.000	0.000	0.000
232	B	254	HIS	0	0.022	0.012	34.460	0.331	0.331	0.000	0.000	0.000	0.000
233	B	255	VAL	0	0.015	0.004	31.744	0.194	0.194	0.000	0.000	0.000	0.000
234	B	256	VAL	0	-0.061	-0.043	34.164	0.173	0.173	0.000	0.000	0.000	0.000
235	B	257	GLU	-1	-0.930	-0.962	36.635	-7.631	-7.631	0.000	0.000	0.000	0.000
236	B	258	VAL	0	-0.008	0.008	37.685	0.255	0.255	0.000	0.000	0.000	0.000
237	B	259	ILE	0	-0.031	-0.015	34.851	0.159	0.159	0.000	0.000	0.000	0.000
238	B	260	GLN	0	-0.079	-0.055	39.427	0.061	0.061	0.000	0.000	0.000	0.000
239	B	261	ASN	0	-0.034	-0.020	42.375	0.232	0.232	0.000	0.000	0.000	0.000
240	B	262	SER	0	-0.021	-0.012	42.136	0.143	0.143	0.000	0.000	0.000	0.000
241	B	263	THR	0	-0.009	-0.022	44.091	-0.057	-0.057	0.000	0.000	0.000	0.000
242	B	264	ALA	0	0.013	0.040	42.708	0.081	0.081	0.000	0.000	0.000	0.000
243	B	265	LYS	1	0.842	0.903	43.022	6.372	6.372	0.000	0.000	0.000	0.000
244	B	266	VAL	0	0.045	0.024	40.148	-0.180	-0.180	0.000	0.000	0.000	0.000
245	B	267	ILE	0	-0.007	0.007	35.279	-0.016	-0.016	0.000	0.000	0.000	0.000
246	B	268	VAL	0	0.012	0.011	33.497	-0.162	-0.162	0.000	0.000	0.000	0.000
247	B	269	VAL	0	-0.004	-0.001	29.227	-0.134	-0.134	0.000	0.000	0.000	0.000
248	B	270	PHE	0	0.034	0.019	26.938	-0.154	-0.154	0.000	0.000	0.000	0.000
249	B	271	SER	0	0.059	0.009	24.838	-0.282	-0.282	0.000	0.000	0.000	0.000
250	B	272	SER	0	-0.034	-0.053	20.471	0.072	0.072	0.000	0.000	0.000	0.000
251	B	273	GLY	0	0.015	-0.001	22.184	0.421	0.421	0.000	0.000	0.000	0.000
252	B	274	PRO	0	-0.038	-0.045	18.252	0.306	0.306	0.000	0.000	0.000	0.000
253	B	275	ASP	-1	-0.794	-0.872	20.391	-14.367	-14.367	0.000	0.000	0.000	0.000
254	B	276	LEU	0	0.057	0.055	22.818	0.347	0.347	0.000	0.000	0.000	0.000
255	B	277	GLU	-1	-0.807	-0.889	23.307	-12.131	-12.131	0.000	0.000	0.000	0.000
256	B	278	PRO	0	-0.020	-0.014	23.954	0.392	0.392	0.000	0.000	0.000	0.000
257	B	279	LEU	0	0.086	0.057	26.705	0.322	0.322	0.000	0.000	0.000	0.000
258	B	280	ILE	0	0.010	-0.002	29.330	0.348	0.348	0.000	0.000	0.000	0.000
259	B	281	LYS	1	0.840	0.913	25.459	11.589	11.589	0.000	0.000	0.000	0.000
260	B	282	GLU	-1	-0.691	-0.796	30.755	-8.523	-8.523	0.000	0.000	0.000	0.000
261	B	283	ILE	0	0.018	0.000	33.243	0.324	0.324	0.000	0.000	0.000	0.000
262	B	284	VAL	0	-0.038	-0.016	33.487	0.280	0.280	0.000	0.000	0.000	0.000
263	B	285	ARG	1	0.775	0.863	34.062	8.782	8.782	0.000	0.000	0.000	0.000
264	B	286	ARG	1	0.816	0.903	36.357	8.365	8.365	0.000	0.000	0.000	0.000
265	B	287	ASN	0	-0.040	-0.017	38.659	0.090	0.090	0.000	0.000	0.000	0.000
266	B	288	ILE	0	0.005	0.005	38.179	0.220	0.220	0.000	0.000	0.000	0.000
267	B	289	THR	0	-0.022	-0.017	40.001	-0.095	-0.095	0.000	0.000	0.000	0.000
268	B	290	GLY	0	-0.031	-0.006	42.050	-0.008	-0.008	0.000	0.000	0.000	0.000
269	B	291	LYS	1	0.838	0.940	39.465	7.486	7.486	0.000	0.000	0.000	0.000
270	B	292	ILE	0	0.001	0.000	39.927	0.016	0.016	0.000	0.000	0.000	0.000
271	B	293	TRP	0	-0.014	-0.013	34.634	-0.115	-0.115	0.000	0.000	0.000	0.000
272	B	294	LEU	0	0.027	0.012	35.525	0.045	0.045	0.000	0.000	0.000	0.000
273	B	295	ALA	0	0.009	-0.007	30.719	-0.194	-0.194	0.000	0.000	0.000	0.000
274	B	296	SER	0	0.018	0.024	27.031	-0.100	-0.100	0.000	0.000	0.000	0.000
275	B	297	GLU	-1	-0.920	-0.963	24.916	-12.162	-12.162	0.000	0.000	0.000	0.000
276	B	298	ALA	0	-0.042	-0.014	22.472	-0.191	-0.191	0.000	0.000	0.000	0.000
277	B	299	TRP	0	-0.079	-0.060	23.602	-0.516	-0.516	0.000	0.000	0.000	0.000
278	B	300	ALA	0	0.063	0.041	26.207	0.114	0.114	0.000	0.000	0.000	0.000
279	B	301	SER	0	-0.040	-0.022	26.779	0.274	0.274	0.000	0.000	0.000	0.000
280	B	302	SER	0	-0.057	-0.018	24.102	-0.639	-0.639	0.000	0.000	0.000	0.000
281	B	303	SER	0	0.045	0.006	22.955	0.237	0.237	0.000	0.000	0.000	0.000
282	B	304	LEU	0	-0.040	-0.013	20.443	0.079	0.079	0.000	0.000	0.000	0.000
283	B	305	ILE	0	0.002	0.004	24.710	0.191	0.191	0.000	0.000	0.000	0.000
284	B	306	ALA	0	0.007	0.010	28.140	0.368	0.368	0.000	0.000	0.000	0.000
285	B	307	MET	0	-0.040	-0.013	27.711	-0.040	-0.040	0.000	0.000	0.000	0.000
286	B	308	PRO	0	0.060	0.023	30.681	0.190	0.190	0.000	0.000	0.000	0.000
287	B	309	GLN	0	0.000	-0.001	30.200	0.335	0.335	0.000	0.000	0.000	0.000
288	B	310	TYR	0	-0.007	-0.007	27.448	0.098	0.098	0.000	0.000	0.000	0.000
289	B	311	PHE	0	0.010	0.023	34.304	0.098	0.098	0.000	0.000	0.000	0.000
290	B	312	HIS	0	-0.015	-0.009	37.025	0.147	0.147	0.000	0.000	0.000	0.000
291	B	313	VAL	0	0.015	0.021	35.490	0.132	0.132	0.000	0.000	0.000	0.000
292	B	314	VAL	0	-0.009	0.000	32.479	0.019	0.019	0.000	0.000	0.000	0.000
293	B	315	GLY	0	0.055	0.031	35.798	-0.109	-0.109	0.000	0.000	0.000	0.000
294	B	316	GLY	0	-0.001	-0.013	38.458	0.115	0.115	0.000	0.000	0.000	0.000
295	B	317	THR	0	-0.069	-0.043	33.198	0.061	0.061	0.000	0.000	0.000	0.000
296	B	318	ILE	0	-0.030	0.000	36.658	0.009	0.009	0.000	0.000	0.000	0.000
297	B	319	GLY	0	0.065	0.031	32.796	-0.157	-0.157	0.000	0.000	0.000	0.000
298	B	320	PHE	0	-0.017	0.000	30.936	0.161	0.161	0.000	0.000	0.000	0.000
299	B	321	ALA	0	0.006	-0.006	29.349	-0.372	-0.372	0.000	0.000	0.000	0.000
300	B	322	LEU	0	0.025	0.021	24.913	0.263	0.263	0.000	0.000	0.000	0.000
301	B	323	LYS	1	0.888	0.925	29.356	9.316	9.316	0.000	0.000	0.000	0.000
302	B	324	ALA	0	-0.028	-0.005	29.083	-0.392	-0.392	0.000	0.000	0.000	0.000
303	B	325	GLY	0	0.033	0.015	28.993	0.255	0.255	0.000	0.000	0.000	0.000
304	B	326	GLN	0	-0.064	-0.046	29.639	-0.145	-0.145	0.000	0.000	0.000	0.000
305	B	327	ILE	0	0.031	0.026	23.836	0.022	0.022	0.000	0.000	0.000	0.000
306	B	328	PRO	0	0.058	0.023	27.941	-0.067	-0.067	0.000	0.000	0.000	0.000
307	B	329	GLY	0	0.023	0.013	28.420	-0.258	-0.258	0.000	0.000	0.000	0.000
308	B	330	PHE	0	0.005	0.008	20.468	-0.169	-0.169	0.000	0.000	0.000	0.000
309	B	331	ARG	1	0.914	0.957	24.768	10.131	10.131	0.000	0.000	0.000	0.000
310	B	332	GLU	-1	-0.808	-0.905	27.013	-10.206	-10.206	0.000	0.000	0.000	0.000
311	B	333	PHE	0	-0.065	-0.027	18.594	0.019	0.019	0.000	0.000	0.000	0.000
312	B	334	LEU	0	0.006	0.010	20.319	-0.412	-0.412	0.000	0.000	0.000	0.000
313	B	335	LYS	1	0.871	0.930	21.918	10.078	10.078	0.000	0.000	0.000	0.000
314	B	336	LYS	1	0.887	0.948	22.789	11.756	11.756	0.000	0.000	0.000	0.000
315	B	337	VAL	0	-0.040	0.001	17.252	-0.254	-0.254	0.000	0.000	0.000	0.000
316	B	338	HIS	0	0.016	-0.009	19.236	0.006	0.006	0.000	0.000	0.000	0.000
317	B	339	PRO	0	0.047	0.039	16.874	-0.625	-0.625	0.000	0.000	0.000	0.000
318	B	340	ARG	1	0.918	0.954	17.171	12.582	12.582	0.000	0.000	0.000	0.000
319	B	341	LYS	1	0.958	0.988	19.771	12.284	12.284	0.000	0.000	0.000	0.000
320	B	342	SER	0	0.000	0.006	16.064	0.134	0.134	0.000	0.000	0.000	0.000
321	B	343	VAL	0	0.021	0.002	14.945	-1.212	-1.212	0.000	0.000	0.000	0.000
322	B	344	HIS	0	-0.035	-0.012	13.240	-0.056	-0.056	0.000	0.000	0.000	0.000
323	B	345	ASN	0	0.012	-0.015	11.144	-3.355	-3.355	0.000	0.000	0.000	0.000
324	B	346	GLY	0	0.031	0.019	8.952	1.379	1.379	0.000	0.000	0.000	0.000
325	B	347	PHE	0	0.004	-0.002	5.556	-0.530	-0.530	0.000	0.000	0.000	0.000
326	B	348	ALA	0	-0.023	-0.006	10.602	1.415	1.415	0.000	0.000	0.000	0.000
327	B	349	LYS	1	0.921	0.965	13.022	21.317	21.317	0.000	0.000	0.000	0.000
328	B	350	GLU	-1	-0.690	-0.831	10.470	-24.108	-24.108	0.000	0.000	0.000	0.000
329	B	351	PHE	0	0.003	0.002	13.903	1.069	1.069	0.000	0.000	0.000	0.000
330	B	352	TRP	0	-0.009	-0.006	15.955	1.069	1.069	0.000	0.000	0.000	0.000
331	B	353	GLU	-1	-0.841	-0.944	15.767	-17.429	-17.429	0.000	0.000	0.000	0.000
332	B	354	GLU	-1	-0.924	-0.972	15.910	-15.670	-15.670	0.000	0.000	0.000	0.000
333	B	355	THR	0	-0.085	-0.047	18.923	0.717	0.717	0.000	0.000	0.000	0.000
334	B	356	PHE	0	0.019	-0.015	21.568	0.634	0.634	0.000	0.000	0.000	0.000
335	B	357	ASN	0	-0.032	-0.001	22.282	0.127	0.127	0.000	0.000	0.000	0.000
336	B	358	CYS	0	-0.113	-0.024	21.445	0.543	0.543	0.000	0.000	0.000	0.000
337	B	359	HIS	0	-0.034	-0.023	18.190	0.166	0.166	0.000	0.000	0.000	0.000
338	B	360	LEU	-1	-0.947	-0.960	16.952	-15.441	-15.441	0.000	0.000	0.000	0.000
339	B	392	ARG	2	1.787	1.878	23.586	24.642	24.642	0.000	0.000	0.000	0.000
340	B	393	PRO	0	0.060	0.043	24.539	-0.097	-0.097	0.000	0.000	0.000	0.000
341	B	394	LEU	0	0.019	0.009	23.241	-0.306	-0.306	0.000	0.000	0.000	0.000
342	B	396	THR	0	-0.062	-0.046	24.039	0.102	0.102	0.000	0.000	0.000	0.000
343	B	397	GLY	0	-0.071	-0.040	24.723	-0.435	-0.435	0.000	0.000	0.000	0.000
344	B	398	ASP	-1	-0.908	-0.968	25.805	-10.663	-10.663	0.000	0.000	0.000	0.000
345	B	399	GLU	-1	-0.776	-0.853	24.574	-11.684	-11.684	0.000	0.000	0.000	0.000
346	B	400	ASN	0	0.011	0.008	26.482	-0.436	-0.436	0.000	0.000	0.000	0.000
347	B	401	ILE	0	0.041	0.025	22.176	0.079	0.079	0.000	0.000	0.000	0.000
348	B	402	ASN	0	-0.095	-0.075	25.893	-0.040	-0.040	0.000	0.000	0.000	0.000
349	B	403	SER	0	-0.081	-0.047	28.504	0.233	0.233	0.000	0.000	0.000	0.000
350	B	404	VAL	0	0.030	0.031	25.461	0.190	0.190	0.000	0.000	0.000	0.000
351	B	405	GLU	-1	-0.891	-0.923	26.522	-10.292	-10.292	0.000	0.000	0.000	0.000
352	B	406	THR	0	0.052	0.026	22.487	-0.537	-0.537	0.000	0.000	0.000	0.000
353	B	407	PRO	0	0.024	0.010	22.063	0.017	0.017	0.000	0.000	0.000	0.000
354	B	408	TYR	0	-0.038	-0.019	18.237	-0.559	-0.559	0.000	0.000	0.000	0.000
355	B	409	ILE	0	0.005	-0.019	21.822	0.019	0.019	0.000	0.000	0.000	0.000
356	B	410	ASP	-1	-0.847	-0.916	25.457	-10.356	-10.356	0.000	0.000	0.000	0.000
357	B	411	TYR	0	-0.069	-0.055	25.085	-0.261	-0.261	0.000	0.000	0.000	0.000
358	B	412	THR	0	0.038	0.014	27.711	0.057	0.057	0.000	0.000	0.000	0.000
359	B	413	HIS	0	0.033	0.012	29.148	0.059	0.059	0.000	0.000	0.000	0.000
360	B	414	LEU	0	-0.071	-0.025	24.332	-0.449	-0.449	0.000	0.000	0.000	0.000
361	B	415	ARG	1	0.975	0.981	25.640	10.087	10.087	0.000	0.000	0.000	0.000
362	B	416	ILE	0	0.060	0.039	19.484	-0.195	-0.195	0.000	0.000	0.000	0.000
363	B	417	SER	0	0.000	-0.024	20.615	-0.350	-0.350	0.000	0.000	0.000	0.000
364	B	418	TYR	0	-0.019	-0.006	21.688	-0.273	-0.273	0.000	0.000	0.000	0.000
365	B	419	ASN	0	0.024	0.009	21.612	0.296	0.296	0.000	0.000	0.000	0.000
366	B	420	VAL	0	-0.012	0.006	16.925	-0.245	-0.245	0.000	0.000	0.000	0.000
367	B	421	TYR	0	-0.046	-0.039	19.452	-0.278	-0.278	0.000	0.000	0.000	0.000
368	B	422	LEU	0	0.027	0.007	21.923	0.036	0.036	0.000	0.000	0.000	0.000
369	B	423	ALA	0	0.016	0.027	18.904	0.222	0.222	0.000	0.000	0.000	0.000
370	B	424	VAL	0	-0.021	-0.010	17.692	-0.103	-0.103	0.000	0.000	0.000	0.000
371	B	425	TYR	0	-0.030	-0.055	20.140	0.284	0.284	0.000	0.000	0.000	0.000
372	B	426	SER	0	-0.049	-0.023	22.745	0.598	0.598	0.000	0.000	0.000	0.000
373	B	427	ILE	0	-0.009	-0.006	17.555	0.285	0.285	0.000	0.000	0.000	0.000
374	B	428	ALA	0	0.021	0.007	21.795	0.223	0.223	0.000	0.000	0.000	0.000
375	B	429	HIS	1	0.899	0.955	23.485	11.099	11.099	0.000	0.000	0.000	0.000
376	B	430	ALA	0	0.059	0.036	24.225	0.299	0.299	0.000	0.000	0.000	0.000
377	B	431	LEU	0	-0.001	-0.011	20.139	0.170	0.170	0.000	0.000	0.000	0.000
378	B	432	GLN	0	-0.008	0.004	24.812	0.187	0.187	0.000	0.000	0.000	0.000
379	B	433	ASP	-1	-0.886	-0.952	28.006	-9.733	-9.733	0.000	0.000	0.000	0.000
380	B	434	ILE	0	-0.038	-0.018	25.673	0.323	0.323	0.000	0.000	0.000	0.000
381	B	435	TYR	0	-0.014	-0.004	29.074	0.315	0.315	0.000	0.000	0.000	0.000
382	B	436	THR	0	-0.071	-0.021	30.873	0.378	0.378	0.000	0.000	0.000	0.000
383	B	437	CYS	0	-0.071	-0.007	32.578	0.289	0.289	0.000	0.000	0.000	0.000
384	B	438	LEU	0	0.054	0.022	34.419	-0.005	-0.005	0.000	0.000	0.000	0.000
385	B	439	PRO	0	-0.005	-0.017	37.476	-0.006	-0.006	0.000	0.000	0.000	0.000
386	B	440	GLY	0	-0.013	-0.006	38.829	0.219	0.219	0.000	0.000	0.000	0.000
387	B	441	ARG	1	0.870	0.936	34.080	8.985	8.985	0.000	0.000	0.000	0.000
388	B	442	GLY	0	0.020	-0.006	34.748	-0.213	-0.213	0.000	0.000	0.000	0.000
389	B	443	LEU	0	0.017	0.011	31.476	0.193	0.193	0.000	0.000	0.000	0.000
390	B	444	PHE	0	-0.029	-0.002	28.213	-0.070	-0.070	0.000	0.000	0.000	0.000
391	B	445	THR	0	-0.003	-0.011	33.516	0.166	0.166	0.000	0.000	0.000	0.000
392	B	446	ASN	0	0.012	0.011	35.877	0.002	0.002	0.000	0.000	0.000	0.000
393	B	447	GLY	0	0.060	0.038	37.958	0.141	0.141	0.000	0.000	0.000	0.000
394	B	448	SER	0	-0.014	-0.005	33.498	0.079	0.079	0.000	0.000	0.000	0.000
395	B	450	ALA	0	0.028	0.016	27.331	0.005	0.005	0.000	0.000	0.000	0.000
396	B	451	ASP	-1	-0.849	-0.929	28.237	-10.786	-10.786	0.000	0.000	0.000	0.000
397	B	452	ILE	0	0.019	0.001	25.375	-0.398	-0.398	0.000	0.000	0.000	0.000
398	B	453	LYS	1	0.911	0.950	24.695	10.154	10.154	0.000	0.000	0.000	0.000
399	B	454	LYS	1	0.886	0.944	23.666	10.997	10.997	0.000	0.000	0.000	0.000
400	B	455	VAL	0	0.018	0.032	21.313	0.040	0.040	0.000	0.000	0.000	0.000
401	B	456	GLU	-1	-0.847	-0.910	20.867	-13.529	-13.529	0.000	0.000	0.000	0.000
402	B	457	ALA	0	0.012	-0.004	17.738	0.343	0.343	0.000	0.000	0.000	0.000
403	B	458	TRP	0	0.044	0.004	19.748	0.595	0.595	0.000	0.000	0.000	0.000
404	B	459	GLN	0	-0.011	-0.001	22.630	0.461	0.461	0.000	0.000	0.000	0.000
405	B	460	VAL	0	0.021	0.001	20.748	0.463	0.463	0.000	0.000	0.000	0.000
406	B	461	LEU	0	-0.013	0.008	21.749	0.282	0.282	0.000	0.000	0.000	0.000
407	B	462	LYS	1	0.860	0.929	23.477	10.146	10.146	0.000	0.000	0.000	0.000
408	B	463	HIS	0	0.012	-0.003	26.621	0.381	0.381	0.000	0.000	0.000	0.000
409	B	464	LEU	0	-0.021	-0.020	21.353	0.190	0.190	0.000	0.000	0.000	0.000
410	B	465	ARG	1	0.874	0.931	25.348	11.743	11.743	0.000	0.000	0.000	0.000
411	B	466	HIS	0	-0.004	0.002	27.782	0.093	0.093	0.000	0.000	0.000	0.000
412	B	467	LEU	0	-0.017	0.022	26.313	0.285	0.285	0.000	0.000	0.000	0.000
413	B	468	GLN	0	-0.019	-0.006	29.949	0.250	0.250	0.000	0.000	0.000	0.000
414	B	469	PHE	0	-0.029	-0.013	26.602	0.009	0.009	0.000	0.000	0.000	0.000
415	B	470	THR	0	-0.003	0.002	32.027	0.136	0.136	0.000	0.000	0.000	0.000
416	B	471	ASN	0	0.026	0.025	30.329	-0.435	-0.435	0.000	0.000	0.000	0.000
417	B	472	ASN	0	0.020	0.000	29.392	0.360	0.360	0.000	0.000	0.000	0.000
418	B	473	MET	0	-0.032	-0.010	31.329	0.176	0.176	0.000	0.000	0.000	0.000
419	B	474	GLY	0	0.010	0.007	33.685	0.257	0.257	0.000	0.000	0.000	0.000
420	B	475	GLU	-1	-0.865	-0.911	32.970	-9.013	-9.013	0.000	0.000	0.000	0.000
421	B	476	GLN	0	-0.004	-0.012	33.972	-0.314	-0.314	0.000	0.000	0.000	0.000
422	B	477	VAL	0	-0.001	-0.002	27.860	-0.021	-0.021	0.000	0.000	0.000	0.000
423	B	478	THR	0	-0.030	-0.034	30.123	0.113	0.113	0.000	0.000	0.000	0.000
424	B	479	PHE	0	-0.043	-0.023	24.128	-0.294	-0.294	0.000	0.000	0.000	0.000
425	B	480	ASP	-1	-0.822	-0.916	28.959	-9.345	-9.345	0.000	0.000	0.000	0.000
426	B	481	GLU	-1	-0.962	-0.970	29.347	-9.404	-9.404	0.000	0.000	0.000	0.000
427	B	482	CYS	0	-0.022	-0.013	28.458	-0.240	-0.240	0.000	0.000	0.000	0.000
428	B	483	GLY	0	-0.047	-0.048	25.238	-0.494	-0.494	0.000	0.000	0.000	0.000
429	B	484	ASP	-1	-0.738	-0.839	24.968	-11.709	-11.709	0.000	0.000	0.000	0.000
430	B	485	LEU	0	0.008	0.010	26.473	0.184	0.184	0.000	0.000	0.000	0.000
431	B	486	VAL	0	-0.012	-0.004	28.926	-0.069	-0.069	0.000	0.000	0.000	0.000
432	B	487	GLY	0	0.007	-0.008	31.527	-0.045	-0.045	0.000	0.000	0.000	0.000
433	B	488	ASN	0	-0.005	-0.005	32.422	0.013	0.013	0.000	0.000	0.000	0.000
434	B	489	TYR	0	-0.007	-0.001	29.022	-0.387	-0.387	0.000	0.000	0.000	0.000
435	B	490	SER	0	-0.081	-0.062	33.199	0.261	0.261	0.000	0.000	0.000	0.000
436	B	491	ILE	0	0.014	0.009	34.013	-0.235	-0.235	0.000	0.000	0.000	0.000
437	B	492	ILE	0	-0.018	-0.009	31.255	0.185	0.185	0.000	0.000	0.000	0.000
438	B	493	ASN	0	0.036	0.002	35.901	0.143	0.143	0.000	0.000	0.000	0.000
439	B	494	TRP	0	-0.066	-0.040	29.708	-0.065	-0.065	0.000	0.000	0.000	0.000
440	B	495	HIS	0	0.025	0.018	36.561	0.193	0.193	0.000	0.000	0.000	0.000
441	B	496	LEU	0	0.009	-0.002	37.275	-0.247	-0.247	0.000	0.000	0.000	0.000
442	B	497	SER	0	0.002	0.003	38.154	0.296	0.296	0.000	0.000	0.000	0.000
443	B	498	PRO	0	-0.037	-0.035	39.900	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	499	GLU	-1	-0.988	-0.983	40.871	-7.354	-7.354	0.000	0.000	0.000	0.000
445	B	500	ASP	-1	-0.871	-0.903	35.748	-8.651	-8.651	0.000	0.000	0.000	0.000
446	B	501	GLY	0	-0.016	0.002	37.482	-0.144	-0.144	0.000	0.000	0.000	0.000
447	B	502	SER	0	-0.043	-0.061	33.748	-0.110	-0.110	0.000	0.000	0.000	0.000
448	B	503	ILE	0	-0.030	-0.004	32.893	0.231	0.231	0.000	0.000	0.000	0.000
449	B	504	VAL	0	-0.018	-0.011	33.467	-0.251	-0.251	0.000	0.000	0.000	0.000
450	B	505	PHE	0	-0.036	-0.022	29.112	0.065	0.065	0.000	0.000	0.000	0.000
451	B	506	LYS	0	0.057	0.065	34.780	0.059	0.059	0.000	0.000	0.000	0.000
452	B	507	GLU	-1	-0.892	-0.915	36.953	-8.374	-8.374	0.000	0.000	0.000	0.000
453	B	508	VAL	0	-0.017	-0.018	38.405	0.211	0.211	0.000	0.000	0.000	0.000
454	B	509	GLY	0	0.030	0.007	39.603	0.238	0.238	0.000	0.000	0.000	0.000
455	B	510	TYR	0	-0.071	-0.025	36.747	-0.230	-0.230	0.000	0.000	0.000	0.000
456	B	511	TYR	0	0.000	-0.019	36.367	0.088	0.088	0.000	0.000	0.000	0.000
457	B	512	ASN	0	-0.019	-0.025	36.977	-0.349	-0.349	0.000	0.000	0.000	0.000
458	B	513	VAL	0	0.037	0.004	34.228	0.128	0.128	0.000	0.000	0.000	0.000
459	B	514	TYR	0	-0.053	-0.025	34.773	0.018	0.018	0.000	0.000	0.000	0.000
460	B	515	ALA	0	-0.014	0.019	39.924	0.178	0.178	0.000	0.000	0.000	0.000
461	B	516	LYS	1	0.964	0.981	42.373	6.120	6.120	0.000	0.000	0.000	0.000
462	B	517	LYS	1	1.016	0.995	41.204	7.336	7.336	0.000	0.000	0.000	0.000
463	B	518	GLY	0	0.069	0.048	44.504	0.148	0.148	0.000	0.000	0.000	0.000
464	B	519	GLU	-1	-0.957	-0.984	46.288	-6.332	-6.332	0.000	0.000	0.000	0.000
465	B	520	ARG	1	0.809	0.910	38.190	7.737	7.737	0.000	0.000	0.000	0.000
466	B	521	LEU	0	0.013	0.021	40.408	-0.190	-0.190	0.000	0.000	0.000	0.000
467	B	522	PHE	0	-0.016	0.000	42.127	0.190	0.190	0.000	0.000	0.000	0.000
468	B	523	ILE	0	0.038	-0.001	40.924	-0.232	-0.232	0.000	0.000	0.000	0.000
469	B	524	ASN	0	-0.013	0.001	43.913	0.230	0.230	0.000	0.000	0.000	0.000
470	B	525	GLU	-1	-0.736	-0.865	45.429	-6.477	-6.477	0.000	0.000	0.000	0.000
471	B	526	GLU	-1	-0.927	-0.968	47.194	-6.107	-6.107	0.000	0.000	0.000	0.000
472	B	527	LYS	1	0.741	0.852	43.699	6.728	6.728	0.000	0.000	0.000	0.000
473	B	528	ILE	0	0.019	0.012	42.207	-0.204	-0.204	0.000	0.000	0.000	0.000
474	B	529	LEU	0	-0.053	-0.014	42.756	0.186	0.186	0.000	0.000	0.000	0.000
475	B	530	TRP	0	0.027	0.000	42.672	-0.309	-0.309	0.000	0.000	0.000	0.000
476	B	531	SER	0	0.035	0.016	41.714	0.171	0.171	0.000	0.000	0.000	0.000
477	B	532	GLY	0	-0.009	0.004	41.586	-0.030	-0.030	0.000	0.000	0.000	0.000
478	B	533	PHE	0	-0.067	-0.043	42.173	0.075	0.075	0.000	0.000	0.000	0.000
479	B	534	SER	0	-0.020	-0.001	45.954	0.169	0.169	0.000	0.000	0.000	0.000
480	B	535	ARG	1	0.848	0.906	47.311	6.175	6.175	0.000	0.000	0.000	0.000
481	B	536	GLU	-1	-0.934	-0.952	49.709	-5.735	-5.735	0.000	0.000	0.000	0.000
482	B	537	VAL	0	0.007	0.008	47.103	-0.120	-0.120	0.000	0.000	0.000	0.000
483	B	538	PRO	0	-0.002	0.001	44.960	0.112	0.112	0.000	0.000	0.000	0.000
484	B	539	PHE	0	-0.007	0.000	48.024	-0.032	-0.032	0.000	0.000	0.000	0.000
485	B	540	SER	0	0.003	-0.012	45.191	-0.093	-0.093	0.000	0.000	0.000	0.000
486	B	541	ASN	0	0.066	0.042	47.222	-0.213	-0.213	0.000	0.000	0.000	0.000
487	B	542	CYS	0	-0.087	-0.004	49.153	0.017	0.017	0.000	0.000	0.000	0.000
488	B	543	SER	0	0.032	-0.001	50.444	0.021	0.021	0.000	0.000	0.000	0.000
489	B	544	ARG	1	0.817	0.901	53.896	5.535	5.535	0.000	0.000	0.000	0.000
490	B	545	ASP	-1	-0.825	-0.918	55.416	-5.631	-5.631	0.000	0.000	0.000	0.000
491	B	546	CYS	0	-0.087	-0.028	57.959	0.041	0.041	0.000	0.000	0.000	0.000
492	B	547	LEU	0	0.002	0.015	61.507	0.003	0.003	0.000	0.000	0.000	0.000
493	B	548	ALA	0	0.052	0.043	64.581	0.018	0.018	0.000	0.000	0.000	0.000
494	B	549	GLY	0	-0.004	0.005	67.773	0.024	0.024	0.000	0.000	0.000	0.000
495	B	550	THR	0	-0.080	-0.056	65.130	-0.008	-0.008	0.000	0.000	0.000	0.000
496	B	551	ARG	1	0.929	0.963	64.455	4.832	4.832	0.000	0.000	0.000	0.000
497	B	552	LYS	1	0.861	0.929	56.093	5.519	5.519	0.000	0.000	0.000	0.000
498	B	553	GLY	0	-0.046	-0.013	60.645	0.100	0.100	0.000	0.000	0.000	0.000
499	B	554	ILE	0	-0.002	-0.001	56.644	-0.073	-0.073	0.000	0.000	0.000	0.000
500	B	555	ILE	0	0.042	0.026	55.262	0.092	0.092	0.000	0.000	0.000	0.000
501	B	556	GLU	-1	-1.001	-1.006	55.135	-5.518	-5.518	0.000	0.000	0.000	0.000
502	B	557	GLY	0	-0.024	-0.012	52.922	-0.033	-0.033	0.000	0.000	0.000	0.000
503	B	558	GLU	-1	-0.936	-0.957	49.679	-6.443	-6.443	0.000	0.000	0.000	0.000
504	B	559	PRO	0	0.006	0.002	47.170	0.065	0.065	0.000	0.000	0.000	0.000
505	B	560	THR	0	0.021	-0.014	50.003	0.060	0.060	0.000	0.000	0.000	0.000
506	B	563	PHE	0	0.014	0.003	52.868	0.058	0.058	0.000	0.000	0.000	0.000
507	B	564	GLU	-1	-0.927	-0.953	56.614	-5.095	-5.095	0.000	0.000	0.000	0.000
508	B	566	VAL	0	-0.033	-0.017	62.458	0.049	0.049	0.000	0.000	0.000	0.000
509	B	567	GLU	-1	-0.888	-0.952	65.860	-4.490	-4.490	0.000	0.000	0.000	0.000
510	B	568	CYS	0	-0.041	-0.003	66.629	-0.043	-0.043	0.000	0.000	0.000	0.000
511	B	569	PRO	0	0.005	0.004	71.402	0.041	0.041	0.000	0.000	0.000	0.000
512	B	570	ASP	-1	-0.943	-0.980	74.598	-4.092	-4.092	0.000	0.000	0.000	0.000
513	B	571	GLY	0	0.011	0.008	78.203	0.019	0.019	0.000	0.000	0.000	0.000
514	B	572	GLU	-1	-0.960	-0.999	73.059	-4.349	-4.349	0.000	0.000	0.000	0.000
515	B	573	TYR	0	-0.087	-0.044	73.151	0.032	0.032	0.000	0.000	0.000	0.000
516	B	574	SER	0	0.021	-0.007	67.732	-0.019	-0.019	0.000	0.000	0.000	0.000
517	B	575	ASP	-1	-0.825	-0.904	69.864	-4.398	-4.398	0.000	0.000	0.000	0.000
518	B	576	GLU	-1	-1.010	-1.000	64.846	-4.849	-4.849	0.000	0.000	0.000	0.000
519	B	577	THR	0	-0.085	-0.058	61.216	-0.018	-0.018	0.000	0.000	0.000	0.000
520	B	578	ASP	-1	-0.779	-0.906	57.185	-5.512	-5.512	0.000	0.000	0.000	0.000
521	B	579	ALA	0	0.019	0.032	60.605	-0.050	-0.050	0.000	0.000	0.000	0.000
522	B	580	SER	0	-0.011	-0.012	61.678	-0.016	-0.016	0.000	0.000	0.000	0.000
523	B	581	ALA	0	-0.015	-0.022	62.903	0.008	0.008	0.000	0.000	0.000	0.000
524	B	583	ASN	0	-0.018	0.000	70.003	-0.023	-0.023	0.000	0.000	0.000	0.000
525	B	584	LYS	1	0.971	0.976	72.820	4.122	4.122	0.000	0.000	0.000	0.000
526	B	585	CYS	0	-0.025	0.007	75.784	-0.029	-0.029	0.000	0.000	0.000	0.000
527	B	586	PRO	0	-0.025	-0.023	79.178	0.015	0.015	0.000	0.000	0.000	0.000
528	B	587	ASP	-1	-0.908	-0.966	82.028	-3.791	-3.791	0.000	0.000	0.000	0.000
529	B	588	ASP	-1	-0.982	-0.963	85.159	-3.584	-3.584	0.000	0.000	0.000	0.000
530	B	589	PHE	0	-0.099	-0.066	82.462	0.024	0.024	0.000	0.000	0.000	0.000
531	B	590	TRP	0	0.109	0.072	81.736	-0.037	-0.037	0.000	0.000	0.000	0.000
532	B	591	SER	0	0.012	-0.015	77.099	-0.004	-0.004	0.000	0.000	0.000	0.000
533	B	592	ASN	0	-0.075	-0.034	76.085	0.088	0.088	0.000	0.000	0.000	0.000
534	B	593	GLU	-1	-0.903	-0.945	77.478	-4.119	-4.119	0.000	0.000	0.000	0.000
535	B	594	ASN	0	-0.082	-0.046	72.929	-0.050	-0.050	0.000	0.000	0.000	0.000
536	B	595	HIS	1	0.925	0.970	72.674	4.186	4.186	0.000	0.000	0.000	0.000
537	B	596	THR	0	0.020	0.006	70.827	0.001	0.001	0.000	0.000	0.000	0.000
538	B	597	SER	0	0.010	0.003	72.844	0.009	0.009	0.000	0.000	0.000	0.000
539	B	599	ILE	0	-0.042	-0.016	79.304	0.012	0.012	0.000	0.000	0.000	0.000
540	B	600	ALA	0	-0.003	-0.003	82.811	0.009	0.009	0.000	0.000	0.000	0.000
541	B	601	LYS	1	0.806	0.884	86.071	3.521	3.521	0.000	0.000	0.000	0.000
542	B	602	GLU	-2	-1.824	-1.887	86.195	-7.364	-7.364	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:22:PRO)