FMO DATABASE

FMODB ID: N6R9Q

Calculation Name: 2D1G-B-Xray549

Preferred Name:

Target Type:

Ligand Name: decavanadate | vanadate ion | 2-{2-[2-2-(methoxy-ethoxy)-ethoxy]-ethoxy}-ethanol | triethylene glycol | 2-ethoxyethanol | unknown atom or ion

Ligand 3-letter code: DVT | VO4 | ETE | PGE | ETX | UNX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D1G

Chain ID: B

ChEMBL ID:

UniProt ID: A0Q436

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	491
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10615511.792233
FMO2-HF: Nuclear repulsion	10419832.31822
FMO2-HF: Total energy	-195679.474013
FMO2-MP2: Total energy	-196253.429786

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:6:SER)

Summations of interaction energy for fragment #1(B:6:SER)

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.
-132.785	-127.241	7.201	-6.006	-6.739	-0.05

Interaction energy analysis for fragmet #1(B:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.920

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	8	PRO	0	0.068	0.029	3.471	-9.968	-8.027	-0.010	-1.062	-0.870	-0.002
212	B	218	TYR	0	-0.042	-0.012	3.375	-5.310	-4.869	0.002	-0.110	-0.334	-0.001
213	B	219	GLY	0	-0.020	-0.010	2.735	4.507	5.104	0.266	-0.354	-0.509	-0.002
214	B	220	THR	0	-0.020	-0.018	3.505	1.100	1.225	0.000	0.071	-0.195	0.000
220	B	226	THR	0	-0.105	-0.068	1.952	-28.255	-26.351	6.931	-4.240	-4.594	-0.042
221	B	227	ASN	0	-0.068	-0.043	3.554	-5.635	-5.099	0.012	-0.311	-0.237	-0.003
4	B	9	ASN	0	-0.014	0.009	5.728	-1.910	-1.910	0.000	0.000	0.000	0.000
5	B	10	ASP	-1	-0.849	-0.927	7.911	-19.029	-19.029	0.000	0.000	0.000	0.000
6	B	11	TYR	0	0.006	-0.005	10.276	-0.331	-0.331	0.000	0.000	0.000	0.000
7	B	12	GLY	0	0.067	0.044	13.746	1.231	1.231	0.000	0.000	0.000	0.000
8	B	13	THR	0	-0.006	0.001	17.346	0.305	0.305	0.000	0.000	0.000	0.000
9	B	14	LEU	0	-0.062	-0.032	19.515	0.354	0.354	0.000	0.000	0.000	0.000
10	B	15	VAL	0	0.022	0.014	23.118	0.551	0.551	0.000	0.000	0.000	0.000
11	B	16	LYS	1	0.878	0.932	23.910	9.859	9.859	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.045	0.028	22.775	0.364	0.364	0.000	0.000	0.000	0.000
13	B	18	GLU	-1	-0.869	-0.925	25.900	-9.967	-9.967	0.000	0.000	0.000	0.000
14	B	19	GLN	0	0.030	0.020	29.696	-0.064	-0.064	0.000	0.000	0.000	0.000
15	B	20	LYS	1	0.878	0.947	31.731	9.308	9.308	0.000	0.000	0.000	0.000
16	B	21	LEU	0	0.071	0.040	33.292	-0.203	-0.203	0.000	0.000	0.000	0.000
17	B	22	PHE	0	-0.060	-0.036	31.827	0.114	0.114	0.000	0.000	0.000	0.000
18	B	23	ASN	0	0.017	0.012	36.477	0.048	0.048	0.000	0.000	0.000	0.000
19	B	24	ASN	0	0.027	0.009	38.606	-0.119	-0.119	0.000	0.000	0.000	0.000
20	B	25	ALA	0	0.055	0.045	37.895	0.184	0.184	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.001	-0.027	39.788	0.078	0.078	0.000	0.000	0.000	0.000
22	B	27	THR	0	-0.080	-0.056	42.654	0.164	0.164	0.000	0.000	0.000	0.000
23	B	28	LEU	0	-0.008	0.014	38.497	0.090	0.090	0.000	0.000	0.000	0.000
24	B	29	LYS	1	0.862	0.925	43.189	7.074	7.074	0.000	0.000	0.000	0.000
25	B	30	THR	0	0.033	0.017	41.803	-0.137	-0.137	0.000	0.000	0.000	0.000
26	B	31	THR	0	-0.097	-0.055	43.830	0.242	0.242	0.000	0.000	0.000	0.000
27	B	32	THR	0	0.002	0.008	43.683	0.131	0.131	0.000	0.000	0.000	0.000
28	B	33	PRO	0	-0.002	0.000	45.770	-0.070	-0.070	0.000	0.000	0.000	0.000
29	B	34	ILE	0	-0.044	0.001	40.445	-0.021	-0.021	0.000	0.000	0.000	0.000
30	B	35	LYS	1	0.850	0.928	41.708	7.071	7.071	0.000	0.000	0.000	0.000
31	B	36	HIS	1	0.813	0.892	37.427	7.935	7.935	0.000	0.000	0.000	0.000
32	B	37	VAL	0	-0.014	-0.004	34.068	0.161	0.161	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.003	-0.001	32.889	-0.228	-0.228	0.000	0.000	0.000	0.000
34	B	39	ILE	0	-0.017	-0.010	29.860	0.193	0.193	0.000	0.000	0.000	0.000
35	B	40	ILE	0	0.016	0.007	29.563	-0.406	-0.406	0.000	0.000	0.000	0.000
36	B	41	PHE	0	-0.023	-0.005	23.629	0.119	0.119	0.000	0.000	0.000	0.000
37	B	42	GLN	0	0.019	0.014	26.327	-0.617	-0.617	0.000	0.000	0.000	0.000
38	B	43	GLU	-1	-0.738	-0.861	22.060	-14.718	-14.718	0.000	0.000	0.000	0.000
39	B	44	ASN	0	-0.060	-0.035	23.445	0.225	0.225	0.000	0.000	0.000	0.000
40	B	45	ASN	0	0.017	0.005	26.834	0.451	0.451	0.000	0.000	0.000	0.000
41	B	46	SER	0	0.007	-0.001	30.613	0.114	0.114	0.000	0.000	0.000	0.000
42	B	47	PHE	0	-0.037	-0.022	33.397	0.178	0.178	0.000	0.000	0.000	0.000
43	B	48	ASP	-1	-0.752	-0.889	36.764	-7.831	-7.831	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.899	0.973	30.461	10.549	10.549	0.000	0.000	0.000	0.000
45	B	50	TYR	0	-0.029	-0.045	31.595	0.131	0.131	0.000	0.000	0.000	0.000
46	B	51	PHE	0	0.001	-0.008	36.887	0.195	0.195	0.000	0.000	0.000	0.000
47	B	52	GLY	0	0.017	0.036	39.941	0.225	0.225	0.000	0.000	0.000	0.000
48	B	53	MET	0	0.005	0.013	41.803	0.188	0.188	0.000	0.000	0.000	0.000
49	B	54	TYR	0	-0.006	0.034	43.329	0.169	0.169	0.000	0.000	0.000	0.000
50	B	55	PRO	0	-0.028	-0.016	45.176	0.066	0.066	0.000	0.000	0.000	0.000
51	B	56	ASN	0	-0.009	-0.033	47.175	0.194	0.194	0.000	0.000	0.000	0.000
52	B	57	ALA	0	0.008	-0.004	45.415	-0.171	-0.171	0.000	0.000	0.000	0.000
53	B	58	LYS	1	0.918	0.966	45.796	6.920	6.920	0.000	0.000	0.000	0.000
54	B	59	ASN	0	-0.050	-0.026	47.078	0.051	0.051	0.000	0.000	0.000	0.000
55	B	60	PRO	0	-0.013	0.000	45.474	0.167	0.167	0.000	0.000	0.000	0.000
56	B	61	GLU	-1	-0.876	-0.948	47.871	-6.335	-6.335	0.000	0.000	0.000	0.000
57	B	62	GLY	0	-0.017	-0.008	46.901	-0.102	-0.102	0.000	0.000	0.000	0.000
58	B	63	GLU	-1	-0.863	-0.923	42.261	-7.766	-7.766	0.000	0.000	0.000	0.000
59	B	64	PRO	0	-0.035	-0.021	41.571	0.179	0.179	0.000	0.000	0.000	0.000
60	B	65	LYS	1	0.961	1.000	44.852	6.051	6.051	0.000	0.000	0.000	0.000
61	B	66	PHE	0	0.013	0.006	45.416	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	67	VAL	0	-0.042	-0.030	47.816	0.085	0.085	0.000	0.000	0.000	0.000
63	B	68	ALA	0	0.007	0.020	50.290	-0.029	-0.029	0.000	0.000	0.000	0.000
64	B	69	LYS	1	0.846	0.909	50.257	6.540	6.540	0.000	0.000	0.000	0.000
65	B	70	GLU	-1	-0.868	-0.919	53.531	-5.476	-5.476	0.000	0.000	0.000	0.000
66	B	71	ASN	0	-0.083	-0.063	55.340	-0.026	-0.026	0.000	0.000	0.000	0.000
67	B	72	THR	0	0.003	0.013	49.316	-0.092	-0.092	0.000	0.000	0.000	0.000
68	B	73	PRO	0	-0.036	-0.006	49.670	0.040	0.040	0.000	0.000	0.000	0.000
69	B	74	ASN	0	-0.008	-0.004	49.264	-0.155	-0.155	0.000	0.000	0.000	0.000
70	B	75	VAL	0	0.021	0.011	44.083	-0.029	-0.029	0.000	0.000	0.000	0.000
71	B	76	ASN	0	-0.021	-0.003	43.687	0.171	0.171	0.000	0.000	0.000	0.000
72	B	77	GLY	0	0.013	0.015	43.269	-0.238	-0.238	0.000	0.000	0.000	0.000
73	B	78	LEU	0	-0.021	-0.016	40.654	0.055	0.055	0.000	0.000	0.000	0.000
74	B	79	THR	0	0.021	-0.002	44.718	0.088	0.088	0.000	0.000	0.000	0.000
75	B	80	LYS	1	0.958	0.977	47.883	5.833	5.833	0.000	0.000	0.000	0.000
76	B	81	GLN	0	0.034	0.013	49.793	-0.120	-0.120	0.000	0.000	0.000	0.000
77	B	82	LEU	0	-0.008	0.013	44.139	-0.051	-0.051	0.000	0.000	0.000	0.000
78	B	83	LEU	0	0.016	0.013	44.252	-0.177	-0.177	0.000	0.000	0.000	0.000
79	B	84	GLU	-1	-0.909	-0.967	46.394	-6.228	-6.228	0.000	0.000	0.000	0.000
80	B	85	ASN	0	-0.079	-0.035	48.573	0.079	0.079	0.000	0.000	0.000	0.000
81	B	86	ASN	0	0.010	0.003	41.965	-0.135	-0.135	0.000	0.000	0.000	0.000
82	B	87	PRO	0	0.009	0.004	42.523	0.036	0.036	0.000	0.000	0.000	0.000
83	B	88	ASN	0	-0.027	-0.015	38.113	-0.249	-0.249	0.000	0.000	0.000	0.000
84	B	89	THR	0	-0.003	-0.004	38.851	0.126	0.126	0.000	0.000	0.000	0.000
85	B	90	LYS	1	0.925	0.968	38.122	8.221	8.221	0.000	0.000	0.000	0.000
86	B	91	ASN	0	0.018	0.007	40.984	-0.146	-0.146	0.000	0.000	0.000	0.000
87	B	92	PRO	0	-0.013	-0.005	40.282	-0.110	-0.110	0.000	0.000	0.000	0.000
88	B	93	TYR	0	-0.060	-0.027	36.138	0.201	0.201	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.794	0.875	39.596	7.374	7.374	0.000	0.000	0.000	0.000
90	B	95	LEU	0	-0.019	0.007	33.761	0.020	0.020	0.000	0.000	0.000	0.000
91	B	96	ASP	-1	-0.843	-0.921	37.459	-7.915	-7.915	0.000	0.000	0.000	0.000
92	B	97	ARG	1	0.920	0.952	36.255	7.829	7.829	0.000	0.000	0.000	0.000
93	B	98	ASN	0	-0.102	-0.064	36.126	-0.151	-0.151	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.038	-0.016	33.773	-0.057	-0.057	0.000	0.000	0.000	0.000
95	B	100	GLN	0	0.007	-0.004	27.022	0.087	0.087	0.000	0.000	0.000	0.000
96	B	101	PRO	0	-0.032	0.006	28.969	0.013	0.013	0.000	0.000	0.000	0.000
97	B	102	CYS	0	-0.050	-0.029	26.544	-0.262	-0.262	0.000	0.000	0.000	0.000
98	B	103	SER	0	-0.064	-0.049	23.524	-0.025	-0.025	0.000	0.000	0.000	0.000
99	B	104	GLN	0	-0.035	-0.033	25.290	-0.088	-0.088	0.000	0.000	0.000	0.000
100	B	105	ASN	0	0.021	0.026	24.306	-0.668	-0.668	0.000	0.000	0.000	0.000
101	B	106	HIS	0	-0.003	-0.002	21.583	-0.210	-0.210	0.000	0.000	0.000	0.000
102	B	107	GLU	-1	-0.794	-0.889	20.820	-14.686	-14.686	0.000	0.000	0.000	0.000
103	B	108	TYR	0	0.009	-0.010	23.247	0.846	0.846	0.000	0.000	0.000	0.000
104	B	109	HIS	0	-0.021	-0.033	24.068	0.845	0.845	0.000	0.000	0.000	0.000
105	B	110	GLN	0	0.005	0.025	25.160	1.005	1.005	0.000	0.000	0.000	0.000
106	B	111	GLU	-1	-0.775	-0.880	27.077	-11.012	-11.012	0.000	0.000	0.000	0.000
107	B	112	ILE	0	-0.049	-0.025	28.623	0.501	0.501	0.000	0.000	0.000	0.000
108	B	113	SER	0	-0.041	-0.027	30.006	0.470	0.470	0.000	0.000	0.000	0.000
109	B	114	SER	0	0.009	-0.006	30.947	0.382	0.382	0.000	0.000	0.000	0.000
110	B	115	PHE	0	0.017	-0.018	33.482	0.369	0.369	0.000	0.000	0.000	0.000
111	B	116	ASN	0	-0.052	-0.025	35.401	0.267	0.267	0.000	0.000	0.000	0.000
112	B	117	GLY	0	0.007	0.002	37.068	0.255	0.255	0.000	0.000	0.000	0.000
113	B	118	GLY	0	-0.002	-0.012	39.056	0.203	0.203	0.000	0.000	0.000	0.000
114	B	119	LEU	0	-0.078	-0.040	40.769	0.189	0.189	0.000	0.000	0.000	0.000
115	B	120	MET	0	-0.066	-0.004	37.184	0.047	0.047	0.000	0.000	0.000	0.000
116	B	121	ASN	0	0.034	0.018	39.321	-0.191	-0.191	0.000	0.000	0.000	0.000
117	B	122	LYS	1	0.878	0.947	35.014	8.487	8.487	0.000	0.000	0.000	0.000
118	B	123	PHE	0	0.069	0.037	33.394	-0.257	-0.257	0.000	0.000	0.000	0.000
119	B	124	VAL	0	-0.021	-0.014	33.091	-0.304	-0.304	0.000	0.000	0.000	0.000
120	B	125	GLU	-1	-0.875	-0.926	33.380	-8.884	-8.884	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.053	0.015	29.860	-0.037	-0.037	0.000	0.000	0.000	0.000
122	B	127	GLY	0	0.048	0.032	28.602	-0.417	-0.417	0.000	0.000	0.000	0.000
123	B	128	GLY	0	-0.026	-0.031	28.854	-0.357	-0.357	0.000	0.000	0.000	0.000
124	B	129	HIS	1	0.706	0.813	30.135	9.943	9.943	0.000	0.000	0.000	0.000
125	B	130	ASP	-1	-0.825	-0.905	25.435	-12.193	-12.193	0.000	0.000	0.000	0.000
126	B	131	ASN	0	0.022	0.014	19.775	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	132	ASP	-1	-0.915	-0.962	19.587	-15.446	-15.446	0.000	0.000	0.000	0.000
128	B	133	THR	0	-0.094	-0.052	20.538	-0.291	-0.291	0.000	0.000	0.000	0.000
129	B	134	TYR	0	-0.038	-0.008	21.929	0.656	0.656	0.000	0.000	0.000	0.000
130	B	135	LYS	1	0.953	0.978	23.943	12.090	12.090	0.000	0.000	0.000	0.000
131	B	136	GLN	0	0.047	0.022	25.555	0.744	0.744	0.000	0.000	0.000	0.000
132	B	137	ASN	0	-0.089	-0.068	28.507	-0.005	-0.005	0.000	0.000	0.000	0.000
133	B	139	ASP	-1	-0.804	-0.868	30.874	-9.338	-9.338	0.000	0.000	0.000	0.000
134	B	140	GLY	0	-0.011	-0.008	32.377	0.306	0.306	0.000	0.000	0.000	0.000
135	B	141	GLN	0	0.020	-0.002	30.966	0.063	0.063	0.000	0.000	0.000	0.000
136	B	142	VAL	0	0.000	0.038	31.458	0.107	0.107	0.000	0.000	0.000	0.000
137	B	143	MET	0	-0.077	-0.021	32.979	0.038	0.038	0.000	0.000	0.000	0.000
138	B	144	GLY	0	0.006	0.001	35.235	0.308	0.308	0.000	0.000	0.000	0.000
139	B	145	TYR	0	-0.011	-0.011	35.948	-0.092	-0.092	0.000	0.000	0.000	0.000
140	B	146	TYR	0	0.019	0.003	32.944	-0.024	-0.024	0.000	0.000	0.000	0.000
141	B	147	ASP	-1	-0.732	-0.862	38.498	-7.337	-7.337	0.000	0.000	0.000	0.000
142	B	148	GLY	0	0.040	0.021	40.668	-0.166	-0.166	0.000	0.000	0.000	0.000
143	B	149	ASN	0	-0.037	-0.022	42.742	0.093	0.093	0.000	0.000	0.000	0.000
144	B	150	THR	0	-0.029	-0.009	36.210	-0.078	-0.078	0.000	0.000	0.000	0.000
145	B	151	VAL	0	0.033	0.016	35.404	-0.194	-0.194	0.000	0.000	0.000	0.000
146	B	152	THR	0	-0.052	-0.032	37.990	0.047	0.047	0.000	0.000	0.000	0.000
147	B	153	ALA	0	0.028	0.005	37.755	0.158	0.158	0.000	0.000	0.000	0.000
148	B	154	LEU	0	0.007	0.012	34.285	0.152	0.152	0.000	0.000	0.000	0.000
149	B	155	TRP	0	0.018	0.002	38.816	0.274	0.274	0.000	0.000	0.000	0.000
150	B	156	ASN	0	0.014	-0.009	42.263	0.310	0.310	0.000	0.000	0.000	0.000
151	B	157	TYR	0	0.022	0.005	37.752	0.094	0.094	0.000	0.000	0.000	0.000
152	B	158	ALA	0	0.018	0.009	42.116	0.126	0.126	0.000	0.000	0.000	0.000
153	B	159	GLN	0	0.017	0.011	43.676	0.267	0.267	0.000	0.000	0.000	0.000
154	B	160	ASN	0	-0.070	-0.052	45.876	0.373	0.373	0.000	0.000	0.000	0.000
155	B	161	PHE	0	-0.047	-0.006	43.368	0.075	0.075	0.000	0.000	0.000	0.000
156	B	162	ALA	0	0.016	0.019	43.557	0.112	0.112	0.000	0.000	0.000	0.000
157	B	163	LEU	0	0.023	0.014	39.922	-0.216	-0.216	0.000	0.000	0.000	0.000
158	B	164	ASN	0	-0.043	-0.040	39.750	0.058	0.058	0.000	0.000	0.000	0.000
159	B	165	ASP	-1	-0.741	-0.849	39.863	-7.442	-7.442	0.000	0.000	0.000	0.000
160	B	166	ASN	0	-0.025	-0.025	40.395	-0.099	-0.099	0.000	0.000	0.000	0.000
161	B	167	THR	0	0.018	0.006	34.363	-0.013	-0.013	0.000	0.000	0.000	0.000
162	B	168	PHE	0	-0.010	-0.005	34.162	0.002	0.002	0.000	0.000	0.000	0.000
163	B	169	GLY	0	0.075	0.051	29.942	-0.109	-0.109	0.000	0.000	0.000	0.000
164	B	170	THR	0	-0.100	-0.084	29.070	0.242	0.242	0.000	0.000	0.000	0.000
165	B	171	THR	0	-0.063	-0.034	26.231	0.200	0.200	0.000	0.000	0.000	0.000
166	B	172	PHE	0	0.010	-0.001	28.089	0.065	0.065	0.000	0.000	0.000	0.000
167	B	173	GLY	0	-0.011	-0.008	24.087	-0.272	-0.272	0.000	0.000	0.000	0.000
168	B	174	PRO	0	-0.026	0.032	20.042	0.475	0.475	0.000	0.000	0.000	0.000
169	B	175	SER	0	0.053	-0.005	19.708	-0.115	-0.115	0.000	0.000	0.000	0.000
170	B	176	THR	0	-0.095	-0.055	16.696	0.009	0.009	0.000	0.000	0.000	0.000
171	B	177	PRO	0	-0.025	-0.015	19.370	0.442	0.442	0.000	0.000	0.000	0.000
172	B	178	GLY	0	0.041	0.041	22.478	0.509	0.509	0.000	0.000	0.000	0.000
173	B	179	ALA	0	-0.005	-0.023	20.896	0.541	0.541	0.000	0.000	0.000	0.000
174	B	180	LEU	0	-0.046	-0.022	18.910	0.380	0.380	0.000	0.000	0.000	0.000
175	B	181	ASN	0	-0.011	-0.015	22.975	0.672	0.672	0.000	0.000	0.000	0.000
176	B	182	LEU	0	-0.026	0.000	26.198	0.570	0.570	0.000	0.000	0.000	0.000
177	B	183	VAL	0	-0.004	0.007	23.613	0.462	0.462	0.000	0.000	0.000	0.000
178	B	184	ALA	0	-0.001	-0.016	25.603	0.252	0.252	0.000	0.000	0.000	0.000
179	B	185	GLY	0	-0.038	0.013	27.462	0.330	0.330	0.000	0.000	0.000	0.000
180	B	186	ALA	0	-0.038	-0.040	26.707	0.377	0.377	0.000	0.000	0.000	0.000
181	B	187	ASN	0	0.049	0.020	22.579	0.187	0.187	0.000	0.000	0.000	0.000
182	B	188	GLY	0	0.014	0.013	21.787	-0.761	-0.761	0.000	0.000	0.000	0.000
183	B	189	PRO	0	-0.022	-0.009	22.907	0.532	0.532	0.000	0.000	0.000	0.000
184	B	190	ALA	0	-0.020	-0.005	17.965	-0.177	-0.177	0.000	0.000	0.000	0.000
185	B	191	MET	0	0.001	0.005	16.432	-0.014	-0.014	0.000	0.000	0.000	0.000
186	B	192	SER	0	0.029	-0.009	10.964	-1.064	-1.064	0.000	0.000	0.000	0.000
187	B	193	PRO	0	-0.047	-0.030	9.077	1.251	1.251	0.000	0.000	0.000	0.000
188	B	194	SER	0	-0.026	-0.003	8.717	-0.797	-0.797	0.000	0.000	0.000	0.000
189	B	195	GLY	0	0.018	0.019	11.200	1.315	1.315	0.000	0.000	0.000	0.000
190	B	196	ASN	0	-0.055	-0.043	14.250	-1.173	-1.173	0.000	0.000	0.000	0.000
191	B	197	LEU	0	-0.012	-0.010	11.057	-0.568	-0.568	0.000	0.000	0.000	0.000
192	B	198	GLU	-1	-0.834	-0.909	15.794	-14.640	-14.640	0.000	0.000	0.000	0.000
193	B	199	ASN	0	0.009	0.008	12.642	1.027	1.027	0.000	0.000	0.000	0.000
194	B	200	ILE	0	-0.044	-0.017	15.504	0.625	0.625	0.000	0.000	0.000	0.000
195	B	201	GLU	-1	-0.773	-0.895	19.017	-12.245	-12.245	0.000	0.000	0.000	0.000
196	B	202	ASN	0	-0.070	-0.052	22.687	0.294	0.294	0.000	0.000	0.000	0.000
197	B	203	ASN	0	-0.012	-0.006	21.460	0.026	0.026	0.000	0.000	0.000	0.000
198	B	204	TYR	0	-0.038	-0.010	22.017	0.019	0.019	0.000	0.000	0.000	0.000
199	B	205	ILE	0	0.002	-0.002	17.200	-0.210	-0.210	0.000	0.000	0.000	0.000
200	B	206	ILE	0	-0.033	-0.013	19.957	0.728	0.728	0.000	0.000	0.000	0.000
201	B	207	ASP	-1	-0.770	-0.887	17.415	-16.936	-16.936	0.000	0.000	0.000	0.000
202	B	208	ASP	-1	-0.789	-0.897	15.321	-17.417	-17.417	0.000	0.000	0.000	0.000
203	B	209	PRO	0	-0.041	-0.002	12.131	-1.847	-1.847	0.000	0.000	0.000	0.000
204	B	210	ASN	0	0.068	0.026	8.251	4.059	4.059	0.000	0.000	0.000	0.000
205	B	211	PRO	0	-0.003	0.022	11.240	-0.356	-0.356	0.000	0.000	0.000	0.000
206	B	212	TYR	0	-0.013	-0.032	9.908	-2.528	-2.528	0.000	0.000	0.000	0.000
207	B	213	TYR	0	-0.023	-0.020	10.359	-1.797	-1.797	0.000	0.000	0.000	0.000
208	B	214	ASP	-1	-0.736	-0.834	10.918	-21.722	-21.722	0.000	0.000	0.000	0.000
209	B	215	ASP	-1	-0.739	-0.880	9.210	-28.468	-28.468	0.000	0.000	0.000	0.000
210	B	216	CYS	0	-0.074	-0.038	8.336	-1.663	-1.663	0.000	0.000	0.000	0.000
211	B	217	SER	0	0.056	0.013	7.962	1.069	1.069	0.000	0.000	0.000	0.000
215	B	221	SER	0	0.012	0.017	6.153	6.135	6.135	0.000	0.000	0.000	0.000
216	B	222	LYS	1	0.905	0.943	7.665	24.726	24.726	0.000	0.000	0.000	0.000
217	B	223	SER	0	0.009	0.008	10.150	1.139	1.139	0.000	0.000	0.000	0.000
218	B	224	GLY	0	-0.003	0.012	7.214	1.632	1.632	0.000	0.000	0.000	0.000
219	B	225	ASP	-1	-0.794	-0.885	5.815	-39.796	-39.796	0.000	0.000	0.000	0.000
222	B	228	THR	0	0.009	0.015	6.502	4.748	4.748	0.000	0.000	0.000	0.000
223	B	229	ALA	0	-0.010	0.004	7.006	-3.943	-3.943	0.000	0.000	0.000	0.000
224	B	230	VAL	0	0.010	0.007	6.791	2.357	2.357	0.000	0.000	0.000	0.000
225	B	231	ALA	0	0.008	0.003	9.168	1.039	1.039	0.000	0.000	0.000	0.000
226	B	232	LYS	1	0.860	0.938	12.825	21.571	21.571	0.000	0.000	0.000	0.000
227	B	233	ILE	0	0.015	0.006	15.592	0.339	0.339	0.000	0.000	0.000	0.000
228	B	234	THR	0	-0.093	-0.062	19.032	-0.082	-0.082	0.000	0.000	0.000	0.000
229	B	235	ASP	-1	-0.777	-0.861	21.203	-10.735	-10.735	0.000	0.000	0.000	0.000
230	B	236	GLY	0	-0.014	0.006	24.903	-0.022	-0.022	0.000	0.000	0.000	0.000
231	B	237	TYR	0	-0.037	-0.012	25.213	-0.306	-0.306	0.000	0.000	0.000	0.000
232	B	238	ASN	0	0.070	0.030	23.059	0.622	0.622	0.000	0.000	0.000	0.000
233	B	239	ILE	0	0.019	-0.017	26.654	0.243	0.243	0.000	0.000	0.000	0.000
234	B	240	GLY	0	0.065	0.032	26.852	0.340	0.340	0.000	0.000	0.000	0.000
235	B	241	HIS	1	0.837	0.925	27.451	10.957	10.957	0.000	0.000	0.000	0.000
236	B	242	TYR	0	-0.031	-0.038	28.629	0.347	0.347	0.000	0.000	0.000	0.000
237	B	243	LEU	0	-0.018	0.003	30.303	0.355	0.355	0.000	0.000	0.000	0.000
238	B	244	THR	0	0.004	0.000	28.428	0.207	0.207	0.000	0.000	0.000	0.000
239	B	245	GLN	0	-0.062	-0.030	31.048	0.151	0.151	0.000	0.000	0.000	0.000
240	B	246	LYS	1	0.804	0.891	33.467	8.240	8.240	0.000	0.000	0.000	0.000
241	B	247	GLY	0	-0.021	0.002	34.839	0.259	0.259	0.000	0.000	0.000	0.000
242	B	248	ILE	0	-0.017	-0.009	34.871	0.203	0.203	0.000	0.000	0.000	0.000
243	B	249	THR	0	0.018	0.011	33.442	-0.273	-0.273	0.000	0.000	0.000	0.000
244	B	250	TRP	0	-0.058	-0.028	24.787	0.164	0.164	0.000	0.000	0.000	0.000
245	B	251	GLY	0	0.062	0.027	27.068	-0.136	-0.136	0.000	0.000	0.000	0.000
246	B	252	TRP	0	-0.012	-0.005	20.843	0.741	0.741	0.000	0.000	0.000	0.000
247	B	253	PHE	0	-0.003	0.000	24.403	-0.212	-0.212	0.000	0.000	0.000	0.000
248	B	254	GLN	0	0.036	0.022	18.179	0.380	0.380	0.000	0.000	0.000	0.000
249	B	255	GLY	0	0.040	0.012	22.150	-0.035	-0.035	0.000	0.000	0.000	0.000
250	B	256	GLY	0	0.038	0.006	18.859	-0.649	-0.649	0.000	0.000	0.000	0.000
251	B	257	PHE	0	-0.013	0.002	17.646	-1.169	-1.169	0.000	0.000	0.000	0.000
252	B	258	LYS	1	0.928	0.956	18.136	13.805	13.805	0.000	0.000	0.000	0.000
253	B	259	PRO	0	0.006	0.010	15.673	-0.106	-0.106	0.000	0.000	0.000	0.000
254	B	260	THR	0	-0.038	-0.019	15.943	0.980	0.980	0.000	0.000	0.000	0.000
255	B	261	SER	0	-0.034	-0.016	15.291	0.554	0.554	0.000	0.000	0.000	0.000
256	B	262	TYR	0	0.000	-0.017	14.945	-0.390	-0.390	0.000	0.000	0.000	0.000
257	B	263	SER	0	-0.019	-0.004	11.229	1.247	1.247	0.000	0.000	0.000	0.000
258	B	264	GLY	0	0.038	0.011	12.611	-1.244	-1.244	0.000	0.000	0.000	0.000
259	B	265	LYS	1	0.855	0.935	13.714	17.822	17.822	0.000	0.000	0.000	0.000
260	B	266	THR	0	-0.030	-0.001	8.960	-0.142	-0.142	0.000	0.000	0.000	0.000
261	B	267	ALA	0	-0.005	-0.011	12.429	1.066	1.066	0.000	0.000	0.000	0.000
262	B	268	ILE	0	-0.036	-0.017	10.293	-2.484	-2.484	0.000	0.000	0.000	0.000
263	B	270	ASP	-1	-0.837	-0.922	11.645	-25.395	-25.395	0.000	0.000	0.000	0.000
264	B	271	ALA	0	-0.017	-0.004	14.260	0.996	0.996	0.000	0.000	0.000	0.000
265	B	272	MET	0	-0.029	-0.022	14.175	-0.688	-0.688	0.000	0.000	0.000	0.000
266	B	273	SER	0	0.028	0.008	19.087	0.819	0.819	0.000	0.000	0.000	0.000
267	B	274	THR	0	-0.049	-0.052	22.322	-0.347	-0.347	0.000	0.000	0.000	0.000
268	B	275	ASN	0	-0.051	-0.029	24.729	0.676	0.676	0.000	0.000	0.000	0.000
269	B	276	LYS	1	0.805	0.863	26.688	9.923	9.923	0.000	0.000	0.000	0.000
270	B	277	PHE	0	-0.065	-0.024	29.059	0.369	0.369	0.000	0.000	0.000	0.000
271	B	278	GLY	0	-0.016	-0.004	27.679	-0.028	-0.028	0.000	0.000	0.000	0.000
272	B	279	VAL	0	-0.030	-0.015	21.999	-0.397	-0.397	0.000	0.000	0.000	0.000
273	B	280	LYS	0	-0.036	0.019	19.692	0.154	0.154	0.000	0.000	0.000	0.000
274	B	281	SER	0	-0.012	-0.006	18.400	-0.566	-0.566	0.000	0.000	0.000	0.000
275	B	282	ARG	1	0.885	0.943	12.048	22.459	22.459	0.000	0.000	0.000	0.000
276	B	283	ASP	-1	-0.842	-0.903	16.781	-14.167	-14.167	0.000	0.000	0.000	0.000
277	B	284	TYR	0	-0.051	-0.051	13.460	0.860	0.860	0.000	0.000	0.000	0.000
278	B	285	ILE	0	-0.002	-0.014	14.715	-1.083	-1.083	0.000	0.000	0.000	0.000
279	B	286	PRO	0	0.026	0.023	10.760	1.039	1.039	0.000	0.000	0.000	0.000
280	B	287	HIS	0	0.022	0.008	13.469	0.564	0.564	0.000	0.000	0.000	0.000
281	B	288	HIS	1	0.790	0.882	14.964	17.459	17.459	0.000	0.000	0.000	0.000
282	B	289	GLU	-1	-0.773	-0.859	16.713	-14.850	-14.850	0.000	0.000	0.000	0.000
283	B	290	PRO	0	0.019	0.007	17.350	-0.786	-0.786	0.000	0.000	0.000	0.000
284	B	291	PHE	0	-0.034	-0.031	19.585	0.208	0.208	0.000	0.000	0.000	0.000
285	B	292	ASN	0	0.043	0.007	14.683	0.888	0.888	0.000	0.000	0.000	0.000
286	B	293	TYR	0	0.007	-0.011	14.589	-1.087	-1.087	0.000	0.000	0.000	0.000
287	B	294	TRP	0	-0.016	-0.015	16.563	0.109	0.109	0.000	0.000	0.000	0.000
288	B	295	LYS	1	0.838	0.916	18.040	15.099	15.099	0.000	0.000	0.000	0.000
289	B	296	GLU	-1	-0.875	-0.928	18.967	-11.551	-11.551	0.000	0.000	0.000	0.000
290	B	297	THR	0	-0.002	0.007	21.289	0.282	0.282	0.000	0.000	0.000	0.000
291	B	298	SER	0	0.028	0.022	16.714	-0.155	-0.155	0.000	0.000	0.000	0.000
292	B	299	ASN	0	-0.021	0.004	17.723	0.013	0.013	0.000	0.000	0.000	0.000
293	B	300	PRO	0	0.035	0.020	13.229	-0.434	-0.434	0.000	0.000	0.000	0.000
294	B	301	HIS	0	-0.002	0.013	13.553	-1.721	-1.721	0.000	0.000	0.000	0.000
295	B	302	HIS	1	0.803	0.896	13.611	20.853	20.853	0.000	0.000	0.000	0.000
296	B	303	LEU	0	-0.056	-0.014	17.418	0.391	0.391	0.000	0.000	0.000	0.000
297	B	304	ALA	0	0.067	0.027	20.546	0.177	0.177	0.000	0.000	0.000	0.000
298	B	305	PRO	0	-0.006	-0.007	23.767	-0.116	-0.116	0.000	0.000	0.000	0.000
299	B	306	SER	0	-0.082	-0.064	26.999	0.060	0.060	0.000	0.000	0.000	0.000
300	B	307	ASP	-1	-0.844	-0.934	29.056	-9.081	-9.081	0.000	0.000	0.000	0.000
301	B	308	ASP	-1	-0.792	-0.891	31.567	-10.060	-10.060	0.000	0.000	0.000	0.000
302	B	309	LYS	1	0.848	0.916	32.992	8.259	8.259	0.000	0.000	0.000	0.000
303	B	310	TYR	0	-0.060	-0.040	30.932	0.290	0.290	0.000	0.000	0.000	0.000
304	B	311	ILE	0	-0.052	0.006	29.223	-0.302	-0.302	0.000	0.000	0.000	0.000
305	B	312	GLY	0	-0.013	-0.001	29.652	0.365	0.365	0.000	0.000	0.000	0.000
306	B	313	SER	0	-0.035	-0.027	31.092	0.291	0.291	0.000	0.000	0.000	0.000
307	B	314	ASN	0	-0.003	0.007	28.734	-0.430	-0.430	0.000	0.000	0.000	0.000
308	B	315	ASP	-1	-0.715	-0.848	26.803	-11.323	-11.323	0.000	0.000	0.000	0.000
309	B	316	GLN	0	-0.028	-0.036	23.387	-0.466	-0.466	0.000	0.000	0.000	0.000
310	B	317	ALA	0	0.004	0.022	22.240	-0.708	-0.708	0.000	0.000	0.000	0.000
311	B	318	ASN	0	-0.108	-0.073	21.385	0.286	0.286	0.000	0.000	0.000	0.000
312	B	319	HIS	1	0.805	0.894	23.628	11.048	11.048	0.000	0.000	0.000	0.000
313	B	320	GLN	0	-0.048	-0.024	20.124	0.779	0.779	0.000	0.000	0.000	0.000
314	B	321	TYR	0	0.068	0.031	22.011	-0.176	-0.176	0.000	0.000	0.000	0.000
315	B	322	ASP	-1	-0.769	-0.860	22.059	-13.951	-13.951	0.000	0.000	0.000	0.000
316	B	323	ILE	0	0.006	0.002	23.339	0.609	0.609	0.000	0.000	0.000	0.000
317	B	324	SER	0	-0.079	-0.073	25.467	0.594	0.594	0.000	0.000	0.000	0.000
318	B	325	GLU	-1	-0.816	-0.903	25.812	-11.289	-11.289	0.000	0.000	0.000	0.000
319	B	326	PHE	0	0.003	0.005	28.621	0.405	0.405	0.000	0.000	0.000	0.000
320	B	327	TRP	0	-0.006	-0.007	30.155	0.523	0.523	0.000	0.000	0.000	0.000
321	B	328	LYS	1	0.866	0.934	27.966	11.366	11.366	0.000	0.000	0.000	0.000
322	B	329	ALA	0	0.022	0.008	32.694	0.299	0.299	0.000	0.000	0.000	0.000
323	B	330	LEU	0	-0.047	-0.028	34.498	0.321	0.321	0.000	0.000	0.000	0.000
324	B	331	ASP	-1	-0.805	-0.888	36.595	-8.425	-8.425	0.000	0.000	0.000	0.000
325	B	332	GLN	0	-0.101	-0.058	35.203	0.346	0.346	0.000	0.000	0.000	0.000
326	B	333	ASN	0	-0.076	-0.043	39.278	0.249	0.249	0.000	0.000	0.000	0.000
327	B	334	ASN	0	-0.015	-0.011	36.305	0.205	0.205	0.000	0.000	0.000	0.000
328	B	335	MET	0	0.052	0.046	35.977	-0.193	-0.193	0.000	0.000	0.000	0.000
329	B	336	PRO	0	0.024	0.002	31.940	0.206	0.206	0.000	0.000	0.000	0.000
330	B	337	ALA	0	0.000	0.013	34.912	0.174	0.174	0.000	0.000	0.000	0.000
331	B	338	VAL	0	-0.037	-0.021	30.896	0.102	0.102	0.000	0.000	0.000	0.000
332	B	339	SER	0	0.014	0.008	30.209	-0.302	-0.302	0.000	0.000	0.000	0.000
333	B	340	TYR	0	0.000	0.000	26.449	0.258	0.258	0.000	0.000	0.000	0.000
334	B	341	LEU	0	-0.004	-0.009	27.088	-0.257	-0.257	0.000	0.000	0.000	0.000
335	B	342	LYS	1	0.768	0.874	21.809	13.555	13.555	0.000	0.000	0.000	0.000
336	B	343	ALA	0	0.075	0.043	24.371	-0.126	-0.126	0.000	0.000	0.000	0.000
337	B	344	PRO	0	-0.017	-0.001	21.444	-0.675	-0.675	0.000	0.000	0.000	0.000
338	B	345	GLY	0	0.049	0.018	20.031	0.467	0.467	0.000	0.000	0.000	0.000
339	B	346	TYR	0	0.046	0.016	20.977	0.607	0.607	0.000	0.000	0.000	0.000
340	B	347	GLN	0	-0.046	-0.016	23.635	0.395	0.395	0.000	0.000	0.000	0.000
341	B	348	ASP	-1	-0.776	-0.892	21.755	-13.699	-13.699	0.000	0.000	0.000	0.000
342	B	349	GLY	0	0.060	0.018	25.182	0.219	0.219	0.000	0.000	0.000	0.000
343	B	350	HIS	1	0.811	0.922	21.481	14.620	14.620	0.000	0.000	0.000	0.000
344	B	351	GLY	0	0.042	0.026	24.776	-0.040	-0.040	0.000	0.000	0.000	0.000
345	B	352	GLY	0	-0.020	-0.015	23.415	-0.703	-0.703	0.000	0.000	0.000	0.000
346	B	353	TYR	0	-0.092	-0.078	19.693	-0.262	-0.262	0.000	0.000	0.000	0.000
347	B	354	SER	0	-0.010	0.003	22.842	0.359	0.359	0.000	0.000	0.000	0.000
348	B	355	ASN	0	-0.008	-0.018	25.491	0.523	0.523	0.000	0.000	0.000	0.000
349	B	356	PRO	0	0.082	0.038	29.258	-0.027	-0.027	0.000	0.000	0.000	0.000
350	B	357	LEU	0	-0.009	-0.003	32.369	0.246	0.246	0.000	0.000	0.000	0.000
351	B	358	ASP	-1	-0.774	-0.847	28.376	-10.580	-10.580	0.000	0.000	0.000	0.000
352	B	359	GLU	-1	-0.766	-0.831	29.421	-10.417	-10.417	0.000	0.000	0.000	0.000
353	B	360	GLN	0	-0.012	-0.003	30.494	0.215	0.215	0.000	0.000	0.000	0.000
354	B	361	GLU	-1	-0.848	-0.922	32.264	-9.153	-9.153	0.000	0.000	0.000	0.000
355	B	362	TRP	0	-0.006	-0.014	28.149	0.110	0.110	0.000	0.000	0.000	0.000
356	B	363	LEU	0	-0.002	0.002	31.289	0.174	0.174	0.000	0.000	0.000	0.000
357	B	364	VAL	0	-0.012	0.010	33.530	0.179	0.179	0.000	0.000	0.000	0.000
358	B	365	ASN	0	-0.036	-0.026	33.859	0.392	0.392	0.000	0.000	0.000	0.000
359	B	366	THR	0	-0.025	-0.012	31.925	0.099	0.099	0.000	0.000	0.000	0.000
360	B	367	ILE	0	0.024	-0.004	34.396	0.163	0.163	0.000	0.000	0.000	0.000
361	B	368	ASN	0	-0.027	-0.008	37.368	0.318	0.318	0.000	0.000	0.000	0.000
362	B	369	ARG	1	0.886	0.940	33.975	9.230	9.230	0.000	0.000	0.000	0.000
363	B	370	ILE	0	0.017	0.001	34.377	0.137	0.137	0.000	0.000	0.000	0.000
364	B	371	GLN	0	-0.017	-0.005	38.649	0.335	0.335	0.000	0.000	0.000	0.000
365	B	372	GLN	0	0.000	0.003	41.746	0.284	0.284	0.000	0.000	0.000	0.000
366	B	373	SER	0	-0.029	-0.014	40.251	0.169	0.169	0.000	0.000	0.000	0.000
367	B	374	LYS	1	0.935	0.958	42.400	7.090	7.090	0.000	0.000	0.000	0.000
368	B	375	ASP	-1	-0.766	-0.866	40.939	-7.605	-7.605	0.000	0.000	0.000	0.000
369	B	376	TRP	0	0.007	0.041	41.427	-0.118	-0.118	0.000	0.000	0.000	0.000
370	B	377	ASP	-1	-0.874	-0.952	43.322	-6.807	-6.807	0.000	0.000	0.000	0.000
371	B	378	SER	0	-0.047	-0.020	43.711	0.070	0.070	0.000	0.000	0.000	0.000
372	B	379	THR	0	0.007	-0.026	38.713	-0.239	-0.239	0.000	0.000	0.000	0.000
373	B	380	ALA	0	-0.042	-0.015	39.590	0.208	0.208	0.000	0.000	0.000	0.000
374	B	381	ILE	0	0.023	0.016	35.436	-0.236	-0.236	0.000	0.000	0.000	0.000
375	B	382	ILE	0	-0.025	-0.019	34.336	0.225	0.225	0.000	0.000	0.000	0.000
376	B	383	ILE	0	0.001	0.016	32.839	-0.251	-0.251	0.000	0.000	0.000	0.000
377	B	384	ILE	0	-0.047	-0.027	30.289	0.287	0.287	0.000	0.000	0.000	0.000
378	B	385	TYR	0	0.019	-0.008	29.044	-0.035	-0.035	0.000	0.000	0.000	0.000
379	B	386	ASP	-1	-0.766	-0.865	23.500	-12.926	-12.926	0.000	0.000	0.000	0.000
380	B	387	ASP	-1	-0.723	-0.875	23.687	-13.112	-13.112	0.000	0.000	0.000	0.000
381	B	388	SER	0	-0.017	-0.042	26.921	0.349	0.349	0.000	0.000	0.000	0.000
382	B	389	ASP	-1	-0.773	-0.846	25.217	-12.232	-12.232	0.000	0.000	0.000	0.000
383	B	390	GLY	0	0.008	0.014	27.012	-0.219	-0.219	0.000	0.000	0.000	0.000
384	B	391	ASP	-1	-0.871	-0.953	29.075	-10.238	-10.238	0.000	0.000	0.000	0.000
385	B	392	TYR	0	-0.005	-0.016	31.875	0.245	0.245	0.000	0.000	0.000	0.000
386	B	393	ASP	-1	-0.767	-0.862	35.522	-8.459	-8.459	0.000	0.000	0.000	0.000
387	B	394	HIS	1	0.780	0.863	37.484	7.628	7.628	0.000	0.000	0.000	0.000
388	B	395	VAL	0	-0.068	-0.031	39.460	0.211	0.211	0.000	0.000	0.000	0.000
389	B	396	TYR	0	0.024	0.025	37.582	-0.282	-0.282	0.000	0.000	0.000	0.000
390	B	397	SER	0	-0.030	-0.039	34.962	0.249	0.249	0.000	0.000	0.000	0.000
391	B	398	PRO	0	-0.025	0.007	37.878	0.054	0.054	0.000	0.000	0.000	0.000
392	B	399	LYS	1	0.932	0.960	37.184	8.299	8.299	0.000	0.000	0.000	0.000
393	B	400	SER	0	0.012	0.015	32.787	0.205	0.205	0.000	0.000	0.000	0.000
394	B	401	GLN	0	-0.016	-0.022	35.981	0.049	0.049	0.000	0.000	0.000	0.000
395	B	402	PHE	0	-0.016	-0.024	31.599	0.003	0.003	0.000	0.000	0.000	0.000
396	B	403	SER	0	-0.010	0.015	32.547	-0.164	-0.164	0.000	0.000	0.000	0.000
397	B	404	ASP	-1	-0.855	-0.922	33.975	-8.575	-8.575	0.000	0.000	0.000	0.000
398	B	405	ILE	0	-0.096	-0.042	29.443	-0.060	-0.060	0.000	0.000	0.000	0.000
399	B	406	LYS	1	0.980	0.988	26.653	11.330	11.330	0.000	0.000	0.000	0.000
400	B	407	GLY	0	0.030	0.014	25.443	-0.108	-0.108	0.000	0.000	0.000	0.000
401	B	408	ARG	1	0.800	0.912	25.673	10.596	10.596	0.000	0.000	0.000	0.000
402	B	409	GLN	0	0.028	0.030	28.422	0.537	0.537	0.000	0.000	0.000	0.000
403	B	410	GLY	0	0.051	0.012	29.908	-0.371	-0.371	0.000	0.000	0.000	0.000
404	B	411	TYR	0	-0.035	-0.019	32.500	0.227	0.227	0.000	0.000	0.000	0.000
405	B	412	GLY	0	0.050	0.042	30.518	0.043	0.043	0.000	0.000	0.000	0.000
406	B	413	PRO	0	0.007	0.017	30.084	0.458	0.458	0.000	0.000	0.000	0.000
407	B	414	ARG	1	0.723	0.832	32.863	8.067	8.067	0.000	0.000	0.000	0.000
408	B	415	LEU	0	-0.003	-0.003	30.253	-0.094	-0.094	0.000	0.000	0.000	0.000
409	B	416	PRO	0	-0.026	-0.003	33.015	0.348	0.348	0.000	0.000	0.000	0.000
410	B	417	MET	0	-0.001	0.000	34.324	-0.188	-0.188	0.000	0.000	0.000	0.000
411	B	418	LEU	0	-0.014	-0.002	36.555	0.302	0.302	0.000	0.000	0.000	0.000
412	B	419	VAL	0	-0.024	-0.015	37.654	-0.219	-0.219	0.000	0.000	0.000	0.000
413	B	420	ILE	0	0.032	0.017	38.312	0.234	0.234	0.000	0.000	0.000	0.000
414	B	421	SER	0	-0.006	-0.026	40.901	-0.073	-0.073	0.000	0.000	0.000	0.000
415	B	422	PRO	0	0.039	0.045	43.585	0.137	0.137	0.000	0.000	0.000	0.000
416	B	423	TYR	0	0.036	0.002	45.909	0.267	0.267	0.000	0.000	0.000	0.000
417	B	424	ALA	0	-0.004	0.016	44.079	0.029	0.029	0.000	0.000	0.000	0.000
418	B	425	LYS	1	0.816	0.919	46.091	6.715	6.715	0.000	0.000	0.000	0.000
419	B	426	ALA	0	0.029	0.005	47.350	-0.137	-0.137	0.000	0.000	0.000	0.000
420	B	427	ASN	0	-0.046	-0.020	48.167	0.006	0.006	0.000	0.000	0.000	0.000
421	B	428	TYR	0	0.026	0.010	46.719	0.091	0.091	0.000	0.000	0.000	0.000
422	B	429	VAL	0	0.038	0.015	44.703	-0.184	-0.184	0.000	0.000	0.000	0.000
423	B	430	ASP	-1	-0.794	-0.862	43.567	-7.133	-7.133	0.000	0.000	0.000	0.000
424	B	431	HIS	1	0.846	0.897	44.177	6.802	6.802	0.000	0.000	0.000	0.000
425	B	432	SER	0	-0.041	-0.034	43.284	0.051	0.051	0.000	0.000	0.000	0.000
426	B	433	LEU	0	0.002	0.025	39.142	-0.124	-0.124	0.000	0.000	0.000	0.000
427	B	434	LEU	0	-0.039	-0.015	37.437	0.016	0.016	0.000	0.000	0.000	0.000
428	B	435	ASN	0	0.088	0.037	33.257	-0.370	-0.370	0.000	0.000	0.000	0.000
429	B	436	GLN	0	0.042	0.015	27.759	0.115	0.115	0.000	0.000	0.000	0.000
430	B	437	ALA	0	0.019	0.008	31.406	0.022	0.022	0.000	0.000	0.000	0.000
431	B	438	SER	0	-0.021	-0.029	32.488	0.203	0.203	0.000	0.000	0.000	0.000
432	B	439	VAL	0	0.000	0.006	32.233	0.275	0.275	0.000	0.000	0.000	0.000
433	B	440	LEU	0	-0.001	0.015	30.168	0.201	0.201	0.000	0.000	0.000	0.000
434	B	441	LYS	1	0.902	0.960	33.137	8.217	8.217	0.000	0.000	0.000	0.000
435	B	442	PHE	0	0.019	0.011	36.777	0.256	0.256	0.000	0.000	0.000	0.000
436	B	443	ILE	0	-0.001	0.001	32.111	0.208	0.208	0.000	0.000	0.000	0.000
437	B	444	GLU	0	-0.082	-0.076	34.128	0.250	0.250	0.000	0.000	0.000	0.000
438	B	445	TYR	0	0.024	0.008	37.565	0.200	0.200	0.000	0.000	0.000	0.000
439	B	446	ASN	0	-0.028	0.002	39.744	0.422	0.422	0.000	0.000	0.000	0.000
440	B	447	TRP	0	0.083	0.038	37.308	0.123	0.123	0.000	0.000	0.000	0.000
441	B	448	GLY	0	-0.023	0.010	40.009	0.043	0.043	0.000	0.000	0.000	0.000
442	B	449	ILE	0	-0.078	-0.043	34.548	-0.009	-0.009	0.000	0.000	0.000	0.000
443	B	450	GLY	0	0.029	0.012	37.639	0.104	0.104	0.000	0.000	0.000	0.000
444	B	451	SER	0	-0.063	-0.064	34.966	-0.210	-0.210	0.000	0.000	0.000	0.000
445	B	452	VAL	0	0.032	0.022	29.917	0.003	0.003	0.000	0.000	0.000	0.000
446	B	453	SER	0	0.028	0.013	29.241	-0.229	-0.229	0.000	0.000	0.000	0.000
447	B	454	LYS	1	0.830	0.902	29.636	10.670	10.670	0.000	0.000	0.000	0.000
448	B	455	TYR	0	0.022	-0.021	27.658	0.290	0.290	0.000	0.000	0.000	0.000
449	B	456	SER	0	-0.029	-0.004	30.600	0.013	0.013	0.000	0.000	0.000	0.000
450	B	457	ASN	0	0.034	0.004	31.522	0.405	0.405	0.000	0.000	0.000	0.000
451	B	458	ASP	-1	-0.675	-0.761	33.538	-9.038	-9.038	0.000	0.000	0.000	0.000
452	B	459	LYS	1	0.836	0.898	34.841	9.315	9.315	0.000	0.000	0.000	0.000
453	B	460	TYR	0	-0.017	-0.005	36.018	0.355	0.355	0.000	0.000	0.000	0.000
454	B	461	SER	0	-0.025	0.005	35.637	-0.048	-0.048	0.000	0.000	0.000	0.000
455	B	462	ASN	0	-0.022	-0.014	38.025	0.232	0.232	0.000	0.000	0.000	0.000
456	B	463	ASN	0	0.035	0.005	39.150	-0.375	-0.375	0.000	0.000	0.000	0.000
457	B	464	ILE	0	0.053	0.024	37.835	0.141	0.141	0.000	0.000	0.000	0.000
458	B	465	LEU	0	-0.017	-0.012	41.099	0.078	0.078	0.000	0.000	0.000	0.000
459	B	466	ASN	0	-0.016	-0.011	44.641	0.240	0.240	0.000	0.000	0.000	0.000
460	B	467	MET	0	-0.001	0.016	40.377	0.063	0.063	0.000	0.000	0.000	0.000
461	B	468	PHE	0	-0.025	-0.016	41.210	-0.010	-0.010	0.000	0.000	0.000	0.000
462	B	469	ASP	-1	-0.852	-0.939	46.607	-6.001	-6.001	0.000	0.000	0.000	0.000
463	B	470	PHE	0	-0.017	-0.034	44.621	-0.031	-0.031	0.000	0.000	0.000	0.000
464	B	471	ASN	0	-0.025	-0.003	50.712	0.070	0.070	0.000	0.000	0.000	0.000
465	B	472	LYS	1	0.826	0.947	50.133	6.493	6.493	0.000	0.000	0.000	0.000
466	B	473	GLU	-1	-0.879	-0.939	54.422	-5.438	-5.438	0.000	0.000	0.000	0.000
467	B	474	GLN	0	-0.027	-0.013	55.503	-0.063	-0.063	0.000	0.000	0.000	0.000
468	B	475	LYS	1	0.822	0.913	50.127	6.068	6.068	0.000	0.000	0.000	0.000
469	B	476	THR	0	-0.030	-0.031	47.979	0.151	0.151	0.000	0.000	0.000	0.000
470	B	477	LEU	0	0.003	-0.005	48.735	-0.083	-0.083	0.000	0.000	0.000	0.000
471	B	478	LYS	1	0.889	0.946	45.716	6.876	6.876	0.000	0.000	0.000	0.000
472	B	479	LEU	0	-0.025	-0.012	43.511	0.145	0.145	0.000	0.000	0.000	0.000
473	B	480	ILE	0	-0.017	0.007	42.975	-0.208	-0.208	0.000	0.000	0.000	0.000
474	B	481	LEU	0	-0.038	-0.012	40.383	0.159	0.159	0.000	0.000	0.000	0.000
475	B	482	ASP	-1	-0.759	-0.856	41.318	-7.774	-7.774	0.000	0.000	0.000	0.000
476	B	483	PRO	0	-0.003	-0.013	36.318	-0.054	-0.054	0.000	0.000	0.000	0.000
477	B	484	LYS	1	0.910	0.957	35.843	8.336	8.336	0.000	0.000	0.000	0.000
478	B	485	THR	0	-0.046	-0.046	38.701	-0.038	-0.038	0.000	0.000	0.000	0.000
479	B	486	GLY	0	0.035	0.022	40.558	-0.029	-0.029	0.000	0.000	0.000	0.000
480	B	487	LEU	0	-0.002	-0.004	41.088	0.115	0.115	0.000	0.000	0.000	0.000
481	B	488	VAL	0	-0.002	-0.014	44.408	-0.108	-0.108	0.000	0.000	0.000	0.000
482	B	489	MET	0	0.014	0.021	45.570	0.247	0.247	0.000	0.000	0.000	0.000
483	B	490	ASP	-1	-0.815	-0.886	45.521	-6.685	-6.685	0.000	0.000	0.000	0.000
484	B	491	LYS	1	0.830	0.877	46.316	6.728	6.728	0.000	0.000	0.000	0.000
485	B	492	LEU	0	-0.004	0.006	47.712	-0.061	-0.061	0.000	0.000	0.000	0.000
486	B	493	ASN	0	-0.049	-0.036	47.255	0.197	0.197	0.000	0.000	0.000	0.000
487	B	494	HIS	0	0.016	0.004	46.768	-0.129	-0.129	0.000	0.000	0.000	0.000
488	B	495	HIS	0	-0.022	-0.004	42.717	-0.041	-0.041	0.000	0.000	0.000	0.000
489	B	496	HIS	0	-0.085	-0.058	44.537	0.146	0.146	0.000	0.000	0.000	0.000
490	B	497	HIS	0	-0.001	0.012	41.069	-0.216	-0.216	0.000	0.000	0.000	0.000
491	B	498	HIS	-1	-0.874	-0.930	36.703	-7.910	-7.910	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:SER)