FMO DATABASE

FMODB ID: M26VZ

Calculation Name: 2I2X-I-Xray549

Preferred Name:

Target Type:

Ligand Name: 5-hydroxybenzimidazolylcob(iii)amide | zinc ion | potassium ion

Ligand 3-letter code: B13 | ZN | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2I2X

Chain ID: I

ChEMBL ID:

UniProt ID: Q46EH3

Base Structure: X-ray

Registration Date: 2025-10-12

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	459
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8937470.434371
FMO2-HF: Nuclear repulsion	8753910.226416
FMO2-HF: Total energy	-183560.207955
FMO2-MP2: Total energy	-184075.628962

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(I:3:ALA)

Summations of interaction energy for fragment #1(I:3:ALA)

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.
-382.598	-372.055	13.115	-11.89	-11.77	-0.143

Interaction energy analysis for fragmet #1(I:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.910

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	I	5	ARG	1	0.820	0.915	2.818	64.820	67.334	0.393	-1.158	-1.750	-0.008
195	I	197	GLU	-1	-0.818	-0.907	2.044	-117.427	-115.327	9.364	-6.128	-5.335	-0.074
196	I	198	LEU	0	-0.059	-0.009	4.525	-2.787	-2.689	-0.001	-0.004	-0.093	0.000
199	I	201	THR	0	-0.047	-0.018	3.772	-3.173	-2.789	0.003	-0.139	-0.248	-0.001
254	I	256	VAL	0	-0.037	-0.020	4.007	-4.446	-4.348	0.000	-0.017	-0.081	0.000
255	I	257	ALA	0	0.035	0.025	4.417	-9.396	-9.334	-0.001	-0.010	-0.051	0.000
257	I	259	GLU	-1	-0.765	-0.846	2.846	-55.109	-54.204	0.109	-0.391	-0.624	-0.002
258	I	260	ALA	0	-0.082	-0.049	2.310	-32.782	-28.568	3.237	-4.111	-3.340	-0.057
259	I	261	GLY	0	-0.007	-0.003	3.572	6.796	6.964	0.011	0.068	-0.248	-0.001
4	I	6	TYR	0	-0.008	-0.004	5.582	6.200	6.200	0.000	0.000	0.000	0.000
5	I	7	THR	0	0.005	-0.004	9.101	0.801	0.801	0.000	0.000	0.000	0.000
6	I	8	SER	0	-0.058	-0.030	12.095	2.137	2.137	0.000	0.000	0.000	0.000
7	I	9	MET	0	-0.020	0.018	13.925	-1.755	-1.755	0.000	0.000	0.000	0.000
8	I	10	ALA	0	-0.004	0.023	15.015	0.631	0.631	0.000	0.000	0.000	0.000
9	I	11	TYR	0	0.016	0.017	16.780	0.602	0.602	0.000	0.000	0.000	0.000
10	I	12	ALA	0	-0.017	-0.004	20.407	-0.403	-0.403	0.000	0.000	0.000	0.000
11	I	13	ASN	0	-0.044	-0.031	22.882	0.499	0.499	0.000	0.000	0.000	0.000
12	I	14	ALA	0	0.085	0.033	23.930	-0.141	-0.141	0.000	0.000	0.000	0.000
13	I	15	ASP	-1	-0.820	-0.874	24.924	-10.445	-10.445	0.000	0.000	0.000	0.000
14	I	16	GLU	-1	-0.901	-0.965	23.923	-12.780	-12.780	0.000	0.000	0.000	0.000
15	I	17	MET	0	-0.061	-0.010	20.324	-0.248	-0.248	0.000	0.000	0.000	0.000
16	I	18	THR	0	-0.012	-0.048	24.407	0.570	0.570	0.000	0.000	0.000	0.000
17	I	19	PHE	0	0.006	0.017	24.589	-0.505	-0.505	0.000	0.000	0.000	0.000
18	I	20	GLY	0	0.036	-0.001	25.557	0.292	0.292	0.000	0.000	0.000	0.000
19	I	21	VAL	0	-0.072	-0.024	24.200	-0.029	-0.029	0.000	0.000	0.000	0.000
20	I	22	SER	0	0.002	0.001	18.919	-0.151	-0.151	0.000	0.000	0.000	0.000
21	I	23	LYS	1	0.843	0.928	17.562	17.609	17.609	0.000	0.000	0.000	0.000
22	I	24	TYR	0	-0.060	-0.039	15.088	0.095	0.095	0.000	0.000	0.000	0.000
23	I	25	PRO	0	0.012	0.015	17.196	-0.601	-0.601	0.000	0.000	0.000	0.000
24	I	26	VAL	0	-0.013	0.003	16.182	-0.283	-0.283	0.000	0.000	0.000	0.000
25	I	27	LYS	1	0.881	0.956	18.939	13.621	13.621	0.000	0.000	0.000	0.000
26	I	28	ALA	0	0.019	-0.005	20.429	-0.558	-0.558	0.000	0.000	0.000	0.000
27	I	29	GLY	0	0.018	0.019	22.164	0.437	0.437	0.000	0.000	0.000	0.000
28	I	30	LEU	0	-0.026	-0.014	25.056	0.120	0.120	0.000	0.000	0.000	0.000
29	I	31	ASP	-1	-0.853	-0.925	27.956	-9.910	-9.910	0.000	0.000	0.000	0.000
30	I	32	LEU	0	-0.009	0.012	24.911	0.191	0.191	0.000	0.000	0.000	0.000
31	I	33	GLU	-1	-0.947	-0.995	23.584	-12.608	-12.608	0.000	0.000	0.000	0.000
32	I	34	ILE	0	0.025	0.006	20.673	0.315	0.315	0.000	0.000	0.000	0.000
33	I	35	GLY	0	0.054	0.022	21.223	-0.703	-0.703	0.000	0.000	0.000	0.000
34	I	36	ALA	0	-0.044	-0.022	22.683	-0.143	-0.143	0.000	0.000	0.000	0.000
35	I	37	GLY	0	-0.013	-0.010	24.991	0.410	0.410	0.000	0.000	0.000	0.000
36	I	38	TYR	0	-0.012	0.001	27.273	0.452	0.452	0.000	0.000	0.000	0.000
37	I	39	THR	0	-0.018	-0.027	26.827	-0.371	-0.371	0.000	0.000	0.000	0.000
38	I	40	ILE	0	-0.020	-0.008	24.865	0.435	0.435	0.000	0.000	0.000	0.000
39	I	41	PRO	0	0.021	0.013	27.061	-0.361	-0.361	0.000	0.000	0.000	0.000
40	I	42	GLU	-1	-0.766	-0.867	22.562	-14.261	-14.261	0.000	0.000	0.000	0.000
41	I	43	ILE	0	-0.051	-0.025	27.093	0.161	0.161	0.000	0.000	0.000	0.000
42	I	44	ASN	0	0.052	0.021	24.336	-0.156	-0.156	0.000	0.000	0.000	0.000
43	I	45	TYR	0	-0.037	-0.056	28.367	0.610	0.610	0.000	0.000	0.000	0.000
44	I	46	ALA	0	0.039	0.030	29.653	-0.295	-0.295	0.000	0.000	0.000	0.000
45	I	47	PRO	0	-0.029	-0.028	31.231	0.393	0.393	0.000	0.000	0.000	0.000
46	I	48	ARG	1	0.825	0.905	34.442	7.910	7.910	0.000	0.000	0.000	0.000
47	I	49	PRO	0	0.012	-0.005	37.293	-0.087	-0.087	0.000	0.000	0.000	0.000
48	I	50	GLU	-1	-0.924	-0.977	38.453	-7.814	-7.814	0.000	0.000	0.000	0.000
49	I	51	ALA	0	-0.023	-0.010	37.010	0.095	0.095	0.000	0.000	0.000	0.000
50	I	52	GLY	0	0.019	0.011	35.082	-0.121	-0.121	0.000	0.000	0.000	0.000
51	I	53	ALA	0	-0.046	-0.024	35.912	-0.089	-0.089	0.000	0.000	0.000	0.000
52	I	54	SER	0	-0.067	-0.053	37.652	0.124	0.124	0.000	0.000	0.000	0.000
53	I	55	LYS	1	0.898	0.946	33.144	9.050	9.050	0.000	0.000	0.000	0.000
54	I	56	GLU	-1	-0.832	-0.915	35.563	-8.499	-8.499	0.000	0.000	0.000	0.000
55	I	57	LYS	1	0.872	0.942	38.344	7.659	7.659	0.000	0.000	0.000	0.000
56	I	58	LEU	0	0.014	0.016	31.377	0.018	0.018	0.000	0.000	0.000	0.000
57	I	59	ILE	0	0.066	0.024	33.416	-0.105	-0.105	0.000	0.000	0.000	0.000
58	I	60	LYS	1	0.844	0.932	35.151	7.841	7.841	0.000	0.000	0.000	0.000
59	I	61	GLU	-1	-0.768	-0.866	35.715	-8.170	-8.170	0.000	0.000	0.000	0.000
60	I	62	TYR	0	0.068	0.011	29.619	0.013	0.013	0.000	0.000	0.000	0.000
61	I	63	GLU	-1	-0.855	-0.916	34.132	-8.322	-8.322	0.000	0.000	0.000	0.000
62	I	64	ARG	1	0.879	0.957	36.701	7.765	7.765	0.000	0.000	0.000	0.000
63	I	65	ILE	0	0.013	0.018	32.553	0.095	0.095	0.000	0.000	0.000	0.000
64	I	66	THR	0	0.011	-0.009	32.888	-0.151	-0.151	0.000	0.000	0.000	0.000
65	I	67	THR	0	-0.028	-0.017	34.704	0.063	0.063	0.000	0.000	0.000	0.000
66	I	68	ASP	-1	-0.826	-0.895	38.265	-7.828	-7.828	0.000	0.000	0.000	0.000
67	I	69	VAL	0	0.025	0.010	32.794	0.149	0.149	0.000	0.000	0.000	0.000
68	I	70	MET	0	-0.001	0.006	33.497	-0.034	-0.034	0.000	0.000	0.000	0.000
69	I	71	GLU	-1	-0.812	-0.870	36.590	-7.316	-7.316	0.000	0.000	0.000	0.000
70	I	72	ARG	1	0.752	0.869	38.330	7.796	7.796	0.000	0.000	0.000	0.000
71	I	73	MET	0	-0.008	-0.003	33.176	0.137	0.137	0.000	0.000	0.000	0.000
72	I	74	VAL	0	-0.013	0.004	37.673	0.051	0.051	0.000	0.000	0.000	0.000
73	I	75	GLN	0	-0.094	-0.053	40.247	0.245	0.245	0.000	0.000	0.000	0.000
74	I	76	VAL	0	-0.067	-0.025	40.281	0.186	0.186	0.000	0.000	0.000	0.000
75	I	77	GLY	0	-0.020	0.006	40.940	0.008	0.008	0.000	0.000	0.000	0.000
76	I	78	PHE	0	-0.004	-0.019	35.452	-0.093	-0.093	0.000	0.000	0.000	0.000
77	I	79	PRO	0	-0.009	-0.005	33.982	-0.053	-0.053	0.000	0.000	0.000	0.000
78	I	80	ALA	0	-0.006	-0.011	29.784	-0.150	-0.150	0.000	0.000	0.000	0.000
79	I	81	ILE	0	-0.028	-0.014	29.913	0.156	0.156	0.000	0.000	0.000	0.000
80	I	82	ILE	0	0.000	0.003	23.150	-0.140	-0.140	0.000	0.000	0.000	0.000
81	I	83	LEU	0	-0.011	-0.005	27.167	0.333	0.333	0.000	0.000	0.000	0.000
82	I	84	GLU	-1	-0.734	-0.839	21.910	-14.915	-14.915	0.000	0.000	0.000	0.000
83	I	85	THR	0	-0.044	-0.032	25.038	0.561	0.561	0.000	0.000	0.000	0.000
84	I	86	GLU	-1	-0.819	-0.910	23.676	-13.458	-13.458	0.000	0.000	0.000	0.000
85	I	87	HIS	0	-0.053	-0.032	23.403	0.555	0.555	0.000	0.000	0.000	0.000
86	I	88	VAL	0	0.027	0.018	25.294	-0.053	-0.053	0.000	0.000	0.000	0.000
87	I	89	GLN	0	0.058	0.019	25.949	-0.313	-0.313	0.000	0.000	0.000	0.000
88	I	90	GLN	0	-0.043	-0.014	26.647	-0.542	-0.542	0.000	0.000	0.000	0.000
89	I	91	MET	0	-0.006	0.013	26.607	0.299	0.299	0.000	0.000	0.000	0.000
90	I	92	SER	0	0.022	0.008	22.076	-0.337	-0.337	0.000	0.000	0.000	0.000
91	I	93	ASN	0	-0.026	-0.038	23.846	-0.540	-0.540	0.000	0.000	0.000	0.000
92	I	94	ASN	0	-0.087	-0.039	25.886	0.302	0.302	0.000	0.000	0.000	0.000
93	I	95	PRO	0	0.061	0.039	23.253	0.314	0.314	0.000	0.000	0.000	0.000
94	I	96	SER	0	0.038	0.018	25.189	-0.079	-0.079	0.000	0.000	0.000	0.000
95	I	97	TRP	0	-0.020	-0.022	28.160	0.393	0.393	0.000	0.000	0.000	0.000
96	I	98	GLY	0	0.043	0.018	25.712	0.195	0.195	0.000	0.000	0.000	0.000
97	I	99	ALA	0	0.020	0.019	25.983	0.043	0.043	0.000	0.000	0.000	0.000
98	I	100	GLU	-1	-0.829	-0.907	27.068	-9.244	-9.244	0.000	0.000	0.000	0.000
99	I	101	VAL	0	-0.034	-0.012	29.093	0.309	0.309	0.000	0.000	0.000	0.000
100	I	102	ALA	0	-0.004	0.002	26.016	0.186	0.186	0.000	0.000	0.000	0.000
101	I	103	HIS	0	0.057	0.034	27.966	0.222	0.222	0.000	0.000	0.000	0.000
102	I	104	ALA	0	-0.003	0.006	30.428	0.235	0.235	0.000	0.000	0.000	0.000
103	I	105	GLN	0	-0.031	-0.013	29.033	-0.095	-0.095	0.000	0.000	0.000	0.000
104	I	106	LYS	1	0.817	0.910	25.777	11.982	11.982	0.000	0.000	0.000	0.000
105	I	107	THR	0	0.030	0.004	30.571	0.237	0.237	0.000	0.000	0.000	0.000
106	I	108	ILE	0	-0.082	-0.034	34.008	0.287	0.287	0.000	0.000	0.000	0.000
107	I	109	MET	0	-0.022	-0.016	28.861	0.091	0.091	0.000	0.000	0.000	0.000
108	I	110	GLU	-1	-0.884	-0.951	30.564	-9.937	-9.937	0.000	0.000	0.000	0.000
109	I	111	LYS	1	0.872	0.948	33.928	7.898	7.898	0.000	0.000	0.000	0.000
110	I	112	TYR	0	-0.065	-0.073	36.224	0.201	0.201	0.000	0.000	0.000	0.000
111	I	113	HIS	0	-0.068	-0.035	32.382	0.107	0.107	0.000	0.000	0.000	0.000
112	I	114	ASP	-1	-0.901	-0.959	35.400	-8.536	-8.536	0.000	0.000	0.000	0.000
113	I	115	GLU	-1	-0.989	-0.987	37.954	-7.166	-7.166	0.000	0.000	0.000	0.000
114	I	116	TYR	0	-0.048	-0.036	38.708	0.206	0.206	0.000	0.000	0.000	0.000
115	I	117	GLY	0	-0.020	0.004	36.365	0.026	0.026	0.000	0.000	0.000	0.000
116	I	118	ILE	0	-0.048	-0.016	33.453	-0.193	-0.193	0.000	0.000	0.000	0.000
117	I	119	LYS	1	0.868	0.941	29.545	9.784	9.784	0.000	0.000	0.000	0.000
118	I	120	CYS	0	-0.035	-0.023	28.809	0.021	0.021	0.000	0.000	0.000	0.000
119	I	121	ALA	0	0.006	0.012	23.929	-0.165	-0.165	0.000	0.000	0.000	0.000
120	I	122	LEU	0	-0.019	-0.002	25.090	0.229	0.229	0.000	0.000	0.000	0.000
121	I	123	ARG	1	0.778	0.873	17.155	15.849	15.849	0.000	0.000	0.000	0.000
122	I	124	HIS	0	0.013	0.006	21.065	0.407	0.407	0.000	0.000	0.000	0.000
123	I	125	THR	0	-0.027	-0.043	18.980	-1.302	-1.302	0.000	0.000	0.000	0.000
124	I	126	ILE	0	-0.021	-0.001	18.233	0.921	0.921	0.000	0.000	0.000	0.000
125	I	127	GLY	0	0.047	0.016	19.339	-0.429	-0.429	0.000	0.000	0.000	0.000
126	I	128	ASP	-1	-0.743	-0.862	16.378	-19.227	-19.227	0.000	0.000	0.000	0.000
127	I	129	ILE	0	-0.027	-0.014	19.093	0.471	0.471	0.000	0.000	0.000	0.000
128	I	130	ARG	1	0.660	0.776	12.996	21.971	21.971	0.000	0.000	0.000	0.000
129	I	131	GLU	-1	-0.810	-0.883	19.718	-13.935	-13.935	0.000	0.000	0.000	0.000
130	I	132	ASN	0	-0.013	-0.004	22.634	0.526	0.526	0.000	0.000	0.000	0.000
131	I	133	ARG	1	0.940	0.974	26.295	9.468	9.468	0.000	0.000	0.000	0.000
132	I	134	GLU	-1	-0.950	-0.976	28.324	-10.085	-10.085	0.000	0.000	0.000	0.000
133	I	135	PHE	0	-0.015	-0.030	23.999	0.008	0.008	0.000	0.000	0.000	0.000
134	I	136	LEU	0	0.043	0.042	18.501	0.087	0.087	0.000	0.000	0.000	0.000
135	I	137	GLN	0	-0.041	-0.029	20.119	0.589	0.589	0.000	0.000	0.000	0.000
136	I	138	LEU	0	0.020	0.027	14.545	0.107	0.107	0.000	0.000	0.000	0.000
137	I	139	ARG	1	0.914	0.968	10.665	23.934	23.934	0.000	0.000	0.000	0.000
138	I	140	GLY	0	0.002	0.011	16.276	0.477	0.477	0.000	0.000	0.000	0.000
139	I	141	ASP	-1	-0.908	-0.969	19.583	-13.417	-13.417	0.000	0.000	0.000	0.000
140	I	142	LYS	1	0.835	0.906	21.239	13.222	13.222	0.000	0.000	0.000	0.000
141	I	143	TYR	0	-0.022	-0.020	11.086	-0.067	-0.067	0.000	0.000	0.000	0.000
142	I	144	SER	0	-0.005	0.003	17.163	-0.540	-0.540	0.000	0.000	0.000	0.000
143	I	145	VAL	0	0.034	0.021	19.087	-0.197	-0.197	0.000	0.000	0.000	0.000
144	I	146	PHE	0	0.019	0.004	13.508	0.175	0.175	0.000	0.000	0.000	0.000
145	I	147	LEU	0	-0.014	-0.003	12.777	-0.353	-0.353	0.000	0.000	0.000	0.000
146	I	148	GLU	-1	-0.914	-0.973	16.675	-13.366	-13.366	0.000	0.000	0.000	0.000
147	I	149	ALA	0	-0.017	-0.004	20.084	0.445	0.445	0.000	0.000	0.000	0.000
148	I	150	PHE	0	0.038	0.017	15.291	0.195	0.195	0.000	0.000	0.000	0.000
149	I	151	GLU	-1	-0.829	-0.898	17.532	-15.857	-15.857	0.000	0.000	0.000	0.000
150	I	152	GLN	0	-0.029	-0.011	19.141	1.030	1.030	0.000	0.000	0.000	0.000
151	I	153	CYS	0	-0.039	-0.016	21.443	0.796	0.796	0.000	0.000	0.000	0.000
152	I	154	ALA	0	-0.013	0.001	18.941	0.398	0.398	0.000	0.000	0.000	0.000
153	I	155	GLU	-1	-0.956	-0.993	21.044	-13.256	-13.256	0.000	0.000	0.000	0.000
154	I	156	ASN	0	-0.122	-0.062	23.469	0.957	0.957	0.000	0.000	0.000	0.000
155	I	157	GLY	0	0.052	0.028	24.736	0.450	0.450	0.000	0.000	0.000	0.000
156	I	158	ALA	0	-0.011	0.003	22.154	0.205	0.205	0.000	0.000	0.000	0.000
157	I	159	ASP	-1	-0.768	-0.879	21.422	-12.989	-12.989	0.000	0.000	0.000	0.000
158	I	160	LEU	0	-0.034	-0.022	18.244	-0.888	-0.888	0.000	0.000	0.000	0.000
159	I	161	LEU	0	-0.006	0.002	15.144	0.503	0.503	0.000	0.000	0.000	0.000
160	I	162	SER	0	0.034	-0.008	15.204	-1.178	-1.178	0.000	0.000	0.000	0.000
161	I	163	VAL	0	-0.013	-0.003	13.748	0.566	0.566	0.000	0.000	0.000	0.000
162	I	164	GLU	-1	-0.837	-0.917	15.529	-16.138	-16.138	0.000	0.000	0.000	0.000
163	I	165	SER	0	-0.066	-0.047	12.714	0.607	0.607	0.000	0.000	0.000	0.000
164	I	166	MET	0	0.006	-0.003	15.125	0.683	0.683	0.000	0.000	0.000	0.000
165	I	167	GLY	0	-0.016	-0.008	13.407	0.756	0.756	0.000	0.000	0.000	0.000
166	I	168	GLY	0	0.015	0.006	14.483	-0.254	-0.254	0.000	0.000	0.000	0.000
167	I	169	LYS	1	0.834	0.898	16.875	15.132	15.132	0.000	0.000	0.000	0.000
168	I	170	GLU	-1	-0.783	-0.879	19.340	-15.811	-15.811	0.000	0.000	0.000	0.000
169	I	171	VAL	0	-0.045	-0.030	20.014	0.803	0.803	0.000	0.000	0.000	0.000
170	I	172	PHE	0	0.028	0.014	20.043	0.633	0.633	0.000	0.000	0.000	0.000
171	I	173	ASP	-1	-0.867	-0.942	21.953	-12.538	-12.538	0.000	0.000	0.000	0.000
172	I	174	TYR	0	-0.140	-0.097	25.035	0.836	0.836	0.000	0.000	0.000	0.000
173	I	175	ALA	0	0.021	0.012	23.537	0.559	0.559	0.000	0.000	0.000	0.000
174	I	176	VAL	0	0.003	0.003	24.748	0.456	0.456	0.000	0.000	0.000	0.000
175	I	177	LEU	0	-0.032	-0.021	26.461	0.457	0.457	0.000	0.000	0.000	0.000
176	I	178	ARG	1	0.829	0.913	28.976	10.963	10.963	0.000	0.000	0.000	0.000
177	I	179	ASN	0	-0.034	-0.010	28.433	0.038	0.038	0.000	0.000	0.000	0.000
178	I	180	ASP	-1	-0.790	-0.864	25.498	-12.496	-12.496	0.000	0.000	0.000	0.000
179	I	181	ILE	0	0.031	0.005	23.282	-0.543	-0.543	0.000	0.000	0.000	0.000
180	I	182	PRO	0	0.032	0.009	21.907	-0.685	-0.685	0.000	0.000	0.000	0.000
181	I	183	GLY	0	0.065	0.038	20.663	-0.809	-0.809	0.000	0.000	0.000	0.000
182	I	184	LEU	0	-0.042	-0.005	20.265	-0.688	-0.688	0.000	0.000	0.000	0.000
183	I	185	LEU	0	-0.019	0.001	16.113	-0.897	-0.897	0.000	0.000	0.000	0.000
184	I	186	TYR	0	0.040	0.002	16.069	-1.271	-1.271	0.000	0.000	0.000	0.000
185	I	187	SER	0	-0.053	-0.044	15.706	-1.212	-1.212	0.000	0.000	0.000	0.000
186	I	188	ILE	0	0.029	0.018	14.844	-1.245	-1.245	0.000	0.000	0.000	0.000
187	I	189	GLY	0	0.043	0.017	12.877	-1.784	-1.784	0.000	0.000	0.000	0.000
188	I	190	CYS	0	-0.080	-0.016	11.422	-2.270	-2.270	0.000	0.000	0.000	0.000
189	I	191	LEU	0	-0.020	-0.002	11.173	-2.211	-2.211	0.000	0.000	0.000	0.000
190	I	192	GLY	0	0.051	0.028	11.947	-1.147	-1.147	0.000	0.000	0.000	0.000
191	I	193	SER	0	-0.032	-0.044	7.783	-2.122	-2.122	0.000	0.000	0.000	0.000
192	I	194	ILE	0	-0.035	-0.014	7.009	-5.963	-5.963	0.000	0.000	0.000	0.000
193	I	195	ASP	-1	-0.770	-0.866	7.864	-26.507	-26.507	0.000	0.000	0.000	0.000
194	I	196	MET	0	-0.016	0.008	7.591	-0.344	-0.344	0.000	0.000	0.000	0.000
197	I	199	ILE	0	0.045	0.021	7.288	0.459	0.459	0.000	0.000	0.000	0.000
198	I	200	TRP	0	-0.005	-0.014	6.457	0.896	0.896	0.000	0.000	0.000	0.000
200	I	202	ASP	-1	-0.847	-0.901	5.679	-24.827	-24.827	0.000	0.000	0.000	0.000
201	I	203	ILE	0	0.029	0.026	9.423	1.803	1.803	0.000	0.000	0.000	0.000
202	I	204	SER	0	0.039	0.014	7.414	3.113	3.113	0.000	0.000	0.000	0.000
203	I	205	LYS	1	0.745	0.876	8.170	31.436	31.436	0.000	0.000	0.000	0.000
204	I	206	ILE	0	0.020	0.011	10.508	1.635	1.635	0.000	0.000	0.000	0.000
205	I	207	ALA	0	0.009	0.031	12.236	1.276	1.276	0.000	0.000	0.000	0.000
206	I	208	LYS	1	0.945	0.966	11.262	23.256	23.256	0.000	0.000	0.000	0.000
207	I	209	LYS	1	0.764	0.865	13.701	16.803	16.803	0.000	0.000	0.000	0.000
208	I	210	THR	0	-0.017	-0.025	16.299	0.988	0.988	0.000	0.000	0.000	0.000
209	I	211	GLY	0	-0.031	0.009	17.337	0.805	0.805	0.000	0.000	0.000	0.000
210	I	212	THR	0	-0.020	-0.007	17.157	0.242	0.242	0.000	0.000	0.000	0.000
211	I	213	ILE	0	-0.009	-0.008	14.863	-1.099	-1.099	0.000	0.000	0.000	0.000
212	I	214	SER	0	-0.008	-0.012	9.621	0.820	0.820	0.000	0.000	0.000	0.000
213	I	215	ALA	0	0.021	0.024	12.497	-1.025	-1.025	0.000	0.000	0.000	0.000
214	I	216	GLY	0	0.051	0.012	11.788	-0.914	-0.914	0.000	0.000	0.000	0.000
215	I	217	ASP	-1	-0.689	-0.796	11.485	-22.658	-22.658	0.000	0.000	0.000	0.000
216	I	218	THR	0	-0.020	-0.030	13.473	1.206	1.206	0.000	0.000	0.000	0.000
217	I	219	ASP	-1	-0.768	-0.876	15.458	-19.306	-19.306	0.000	0.000	0.000	0.000
218	I	220	CYS	0	-0.017	0.002	16.682	1.163	1.163	0.000	0.000	0.000	0.000
219	I	221	ALA	0	0.022	-0.001	18.709	0.742	0.742	0.000	0.000	0.000	0.000
220	I	222	GLN	0	-0.037	-0.035	15.669	0.914	0.914	0.000	0.000	0.000	0.000
221	I	223	ALA	0	0.048	0.024	19.330	0.967	0.967	0.000	0.000	0.000	0.000
222	I	224	ASN	0	-0.022	-0.016	21.059	0.707	0.707	0.000	0.000	0.000	0.000
223	I	225	THR	0	0.004	0.011	23.243	0.806	0.806	0.000	0.000	0.000	0.000
224	I	226	ALA	0	-0.021	-0.019	23.971	0.654	0.654	0.000	0.000	0.000	0.000
225	I	227	MET	0	-0.015	0.010	25.244	0.491	0.491	0.000	0.000	0.000	0.000
226	I	228	PHE	0	0.002	-0.003	25.963	0.585	0.585	0.000	0.000	0.000	0.000
227	I	229	ILE	0	-0.038	-0.010	27.796	0.536	0.536	0.000	0.000	0.000	0.000
228	I	230	GLY	0	-0.017	-0.010	29.624	0.410	0.410	0.000	0.000	0.000	0.000
229	I	231	GLY	0	-0.003	0.007	31.123	0.431	0.431	0.000	0.000	0.000	0.000
230	I	232	GLY	0	0.026	0.008	33.049	-0.059	-0.059	0.000	0.000	0.000	0.000
231	I	233	LEU	0	0.016	-0.018	35.433	-0.020	-0.020	0.000	0.000	0.000	0.000
232	I	234	LEU	0	-0.042	-0.010	37.581	0.157	0.157	0.000	0.000	0.000	0.000
233	I	235	ASN	0	-0.041	0.001	34.967	0.364	0.364	0.000	0.000	0.000	0.000
234	I	236	LYS	1	0.930	0.953	37.326	7.607	7.607	0.000	0.000	0.000	0.000
235	I	237	ASN	0	-0.025	-0.011	34.219	0.296	0.296	0.000	0.000	0.000	0.000
236	I	238	LEU	0	0.072	0.041	27.327	-0.132	-0.132	0.000	0.000	0.000	0.000
237	I	239	ALA	0	-0.012	0.006	31.475	0.152	0.152	0.000	0.000	0.000	0.000
238	I	240	HIS	1	0.847	0.892	29.964	9.421	9.421	0.000	0.000	0.000	0.000
239	I	241	THR	0	-0.019	-0.031	28.658	-0.370	-0.370	0.000	0.000	0.000	0.000
240	I	242	ILE	0	0.000	0.013	26.289	-0.264	-0.264	0.000	0.000	0.000	0.000
241	I	243	ALA	0	0.010	0.010	25.102	-0.560	-0.560	0.000	0.000	0.000	0.000
242	I	244	VAL	0	0.015	0.008	23.922	-0.590	-0.590	0.000	0.000	0.000	0.000
243	I	245	ILE	0	0.021	0.008	22.313	-0.585	-0.585	0.000	0.000	0.000	0.000
244	I	246	ALA	0	-0.003	-0.002	20.632	-0.773	-0.773	0.000	0.000	0.000	0.000
245	I	247	ARG	1	0.873	0.918	19.137	13.983	13.983	0.000	0.000	0.000	0.000
246	I	248	ALA	0	-0.011	0.009	18.420	-0.912	-0.912	0.000	0.000	0.000	0.000
247	I	249	ILE	0	-0.027	-0.013	15.714	-1.077	-1.077	0.000	0.000	0.000	0.000
248	I	250	SER	0	-0.006	-0.025	14.564	-1.458	-1.458	0.000	0.000	0.000	0.000
249	I	251	ALA	0	0.036	0.027	13.905	-1.400	-1.400	0.000	0.000	0.000	0.000
250	I	252	PRO	0	-0.022	-0.017	10.879	-1.977	-1.977	0.000	0.000	0.000	0.000
251	I	253	ARG	1	0.871	0.961	9.297	19.370	19.370	0.000	0.000	0.000	0.000
252	I	254	SER	0	0.013	-0.035	9.367	-3.498	-3.498	0.000	0.000	0.000	0.000
253	I	255	LEU	0	-0.052	-0.012	7.742	-0.863	-0.863	0.000	0.000	0.000	0.000
256	I	258	TYR	0	0.026	0.007	6.192	-2.525	-2.525	0.000	0.000	0.000	0.000
260	I	262	ALA	0	0.000	0.007	6.318	4.216	4.216	0.000	0.000	0.000	0.000
261	I	263	VAL	0	-0.034	-0.047	9.402	-1.301	-1.301	0.000	0.000	0.000	0.000
262	I	264	GLY	0	0.038	0.044	12.104	1.228	1.228	0.000	0.000	0.000	0.000
263	I	265	PRO	0	-0.021	-0.023	14.728	0.168	0.168	0.000	0.000	0.000	0.000
264	I	266	GLY	0	0.080	0.012	14.974	-0.444	-0.444	0.000	0.000	0.000	0.000
265	I	267	LYS	1	0.837	0.903	15.821	15.575	15.575	0.000	0.000	0.000	0.000
266	I	268	ASP	-1	-0.723	-0.827	18.244	-13.948	-13.948	0.000	0.000	0.000	0.000
267	I	269	CYS	0	-0.013	0.023	21.385	-0.283	-0.283	0.000	0.000	0.000	0.000
268	I	270	GLY	0	0.038	0.018	17.991	-0.193	-0.193	0.000	0.000	0.000	0.000
269	I	271	TYR	0	-0.044	-0.054	18.906	-0.132	-0.132	0.000	0.000	0.000	0.000
270	I	272	GLU	-1	-0.773	-0.894	15.544	-18.019	-18.019	0.000	0.000	0.000	0.000
271	I	273	ASN	0	-0.017	-0.018	15.736	-1.834	-1.834	0.000	0.000	0.000	0.000
272	I	274	ILE	0	-0.020	0.003	17.061	-0.389	-0.389	0.000	0.000	0.000	0.000
273	I	275	ILE	0	0.008	0.001	15.631	-0.075	-0.075	0.000	0.000	0.000	0.000
274	I	276	VAL	0	0.002	0.004	11.581	-0.743	-0.743	0.000	0.000	0.000	0.000
275	I	277	LYS	1	0.796	0.909	13.930	13.673	13.673	0.000	0.000	0.000	0.000
276	I	278	ALA	0	0.012	-0.003	16.512	0.146	0.146	0.000	0.000	0.000	0.000
277	I	279	ILE	0	-0.032	-0.020	11.454	0.186	0.186	0.000	0.000	0.000	0.000
278	I	280	THR	0	-0.008	-0.029	10.271	0.134	0.134	0.000	0.000	0.000	0.000
279	I	281	GLY	0	-0.008	-0.011	12.899	0.147	0.147	0.000	0.000	0.000	0.000
280	I	282	MET	0	-0.049	-0.003	9.750	0.617	0.617	0.000	0.000	0.000	0.000
281	I	283	PRO	0	-0.026	-0.003	15.370	0.585	0.585	0.000	0.000	0.000	0.000
282	I	284	MET	0	-0.073	-0.031	13.399	-1.232	-1.232	0.000	0.000	0.000	0.000
283	I	285	THR	0	-0.023	-0.020	18.586	0.660	0.660	0.000	0.000	0.000	0.000
284	I	286	MET	0	-0.080	-0.017	20.381	-0.725	-0.725	0.000	0.000	0.000	0.000
285	I	287	GLU	-1	-0.736	-0.891	23.125	-12.242	-12.242	0.000	0.000	0.000	0.000
286	I	288	GLY	0	0.006	-0.001	26.158	-0.147	-0.147	0.000	0.000	0.000	0.000
287	I	289	LYS	1	0.833	0.933	29.201	9.380	9.380	0.000	0.000	0.000	0.000
288	I	290	THR	0	-0.047	-0.035	31.761	0.314	0.314	0.000	0.000	0.000	0.000
289	I	291	SER	0	0.044	0.013	28.996	-0.060	-0.060	0.000	0.000	0.000	0.000
290	I	292	THR	0	-0.061	-0.031	31.008	0.039	0.039	0.000	0.000	0.000	0.000
291	I	293	CYS	0	-0.109	-0.029	32.372	0.202	0.202	0.000	0.000	0.000	0.000
292	I	294	ALA	0	-0.015	0.020	30.003	0.104	0.104	0.000	0.000	0.000	0.000
293	I	295	HIS	1	0.838	0.908	26.375	11.615	11.615	0.000	0.000	0.000	0.000
294	I	296	SER	0	-0.032	-0.012	31.779	0.007	0.007	0.000	0.000	0.000	0.000
295	I	297	ASP	-1	-0.786	-0.887	29.023	-11.146	-11.146	0.000	0.000	0.000	0.000
296	I	298	VAL	0	-0.041	-0.026	30.086	0.423	0.423	0.000	0.000	0.000	0.000
297	I	299	MET	0	-0.023	-0.021	26.372	0.156	0.156	0.000	0.000	0.000	0.000
298	I	300	GLY	0	0.058	0.046	29.393	-0.200	-0.200	0.000	0.000	0.000	0.000
299	I	301	ASN	0	-0.019	-0.039	31.117	0.041	0.041	0.000	0.000	0.000	0.000
300	I	302	LEU	0	-0.032	-0.008	26.642	-0.188	-0.188	0.000	0.000	0.000	0.000
301	I	303	VAL	0	-0.015	-0.020	25.097	-0.294	-0.294	0.000	0.000	0.000	0.000
302	I	304	MET	0	0.019	0.009	25.321	-0.322	-0.322	0.000	0.000	0.000	0.000
303	I	305	GLN	0	-0.018	-0.020	24.659	0.243	0.243	0.000	0.000	0.000	0.000
304	I	306	CYS	0	-0.035	-0.024	22.668	0.016	0.016	0.000	0.000	0.000	0.000
305	I	307	CYS	0	-0.029	0.026	22.642	-0.452	-0.452	0.000	0.000	0.000	0.000
306	I	308	ASP	-1	-0.737	-0.864	20.804	-14.433	-14.433	0.000	0.000	0.000	0.000
307	I	309	CYS	0	-0.011	-0.001	22.560	0.476	0.476	0.000	0.000	0.000	0.000
308	I	310	TRP	0	-0.069	-0.047	24.220	-0.338	-0.338	0.000	0.000	0.000	0.000
309	I	311	SER	0	0.017	-0.032	25.285	0.459	0.459	0.000	0.000	0.000	0.000
310	I	312	ASN	0	0.011	-0.018	27.174	-0.028	-0.028	0.000	0.000	0.000	0.000
311	I	313	GLU	-1	-0.870	-0.932	24.884	-12.322	-12.322	0.000	0.000	0.000	0.000
312	I	314	SER	0	0.014	0.004	26.776	0.013	0.013	0.000	0.000	0.000	0.000
313	I	315	VAL	0	-0.013	-0.018	29.465	0.348	0.348	0.000	0.000	0.000	0.000
314	I	316	GLU	-1	-0.872	-0.901	33.223	-8.354	-8.354	0.000	0.000	0.000	0.000
315	I	317	TYR	0	-0.059	-0.053	35.459	0.266	0.266	0.000	0.000	0.000	0.000
316	I	318	HIS	1	0.796	0.863	37.127	8.269	8.269	0.000	0.000	0.000	0.000
317	I	319	GLY	0	0.001	0.000	40.849	-0.070	-0.070	0.000	0.000	0.000	0.000
318	I	320	GLU	-1	-0.806	-0.893	41.003	-7.738	-7.738	0.000	0.000	0.000	0.000
319	I	321	PHE	0	-0.043	-0.041	44.396	0.114	0.114	0.000	0.000	0.000	0.000
320	I	322	GLY	0	0.004	0.016	44.585	0.109	0.109	0.000	0.000	0.000	0.000
321	I	323	GLY	0	0.025	0.019	44.192	-0.064	-0.064	0.000	0.000	0.000	0.000
322	I	324	THR	0	-0.013	-0.018	38.803	0.028	0.028	0.000	0.000	0.000	0.000
323	I	325	THR	0	-0.016	-0.006	36.645	-0.164	-0.164	0.000	0.000	0.000	0.000
324	I	326	VAL	0	0.059	0.025	33.792	-0.053	-0.053	0.000	0.000	0.000	0.000
325	I	327	GLN	0	-0.052	-0.008	35.710	-0.004	-0.004	0.000	0.000	0.000	0.000
326	I	328	CYS	0	-0.033	-0.007	38.208	0.051	0.051	0.000	0.000	0.000	0.000
327	I	329	TRP	0	0.023	0.018	33.802	-0.055	-0.055	0.000	0.000	0.000	0.000
328	I	330	SER	0	0.004	-0.017	33.389	-0.086	-0.086	0.000	0.000	0.000	0.000
329	I	331	GLU	-1	-0.800	-0.901	34.395	-7.776	-7.776	0.000	0.000	0.000	0.000
330	I	332	THR	0	-0.050	-0.039	36.081	0.078	0.078	0.000	0.000	0.000	0.000
331	I	333	LEU	0	-0.024	-0.010	29.832	0.009	0.009	0.000	0.000	0.000	0.000
332	I	334	ALA	0	0.039	0.024	32.605	-0.208	-0.208	0.000	0.000	0.000	0.000
333	I	335	TYR	0	-0.015	-0.009	34.273	0.062	0.062	0.000	0.000	0.000	0.000
334	I	336	ASP	-1	-0.798	-0.870	32.610	-9.290	-9.290	0.000	0.000	0.000	0.000
335	I	337	CYS	0	-0.024	-0.009	30.305	-0.195	-0.195	0.000	0.000	0.000	0.000
336	I	338	ALA	0	-0.003	0.010	32.331	-0.009	-0.009	0.000	0.000	0.000	0.000
337	I	339	LEU	0	-0.034	0.001	35.647	0.148	0.148	0.000	0.000	0.000	0.000
338	I	340	MET	0	0.016	0.009	29.244	-0.036	-0.036	0.000	0.000	0.000	0.000
339	I	341	ASN	0	0.041	0.029	31.028	-0.249	-0.249	0.000	0.000	0.000	0.000
340	I	342	THR	0	-0.017	-0.018	33.480	0.171	0.171	0.000	0.000	0.000	0.000
341	I	343	ALA	0	-0.016	0.005	34.202	0.182	0.182	0.000	0.000	0.000	0.000
342	I	344	LEU	0	-0.018	0.000	29.239	0.087	0.087	0.000	0.000	0.000	0.000
343	I	345	GLU	-1	-0.937	-0.959	33.410	-9.055	-9.055	0.000	0.000	0.000	0.000
344	I	346	THR	0	-0.122	-0.074	36.193	0.210	0.210	0.000	0.000	0.000	0.000
345	I	347	LYS	1	0.884	0.947	34.540	9.310	9.310	0.000	0.000	0.000	0.000
346	I	348	ASN	0	-0.030	-0.022	36.166	0.139	0.139	0.000	0.000	0.000	0.000
347	I	349	ASP	-1	-0.815	-0.892	30.620	-10.171	-10.171	0.000	0.000	0.000	0.000
348	I	350	LYS	1	0.893	0.945	29.400	10.549	10.549	0.000	0.000	0.000	0.000
349	I	351	VAL	0	0.033	0.016	32.431	-0.034	-0.034	0.000	0.000	0.000	0.000
350	I	352	LEU	0	0.023	0.011	33.591	0.119	0.119	0.000	0.000	0.000	0.000
351	I	353	ARG	1	0.796	0.895	28.267	10.815	10.815	0.000	0.000	0.000	0.000
352	I	354	ASP	-1	-0.818	-0.895	31.145	-10.166	-10.166	0.000	0.000	0.000	0.000
353	I	355	LEU	0	-0.042	-0.027	33.103	0.104	0.104	0.000	0.000	0.000	0.000
354	I	356	MET	0	-0.054	-0.011	30.109	0.124	0.124	0.000	0.000	0.000	0.000
355	I	357	MET	0	0.006	0.072	29.407	0.023	0.023	0.000	0.000	0.000	0.000
356	I	358	LEU	0	-0.014	-0.029	31.262	0.048	0.048	0.000	0.000	0.000	0.000
357	I	359	SER	0	-0.048	-0.026	34.233	0.288	0.288	0.000	0.000	0.000	0.000
358	I	360	ASP	-1	-0.780	-0.862	31.585	-9.453	-9.453	0.000	0.000	0.000	0.000
359	I	361	ARG	1	0.848	0.875	29.717	10.394	10.394	0.000	0.000	0.000	0.000
360	I	362	TYR	0	-0.009	-0.040	32.415	-0.058	-0.058	0.000	0.000	0.000	0.000
361	I	363	ARG	1	0.824	0.923	33.813	9.187	9.187	0.000	0.000	0.000	0.000
362	I	364	ASP	-1	-0.683	-0.838	30.810	-10.119	-10.119	0.000	0.000	0.000	0.000
363	I	365	PRO	0	0.008	0.007	29.508	-0.212	-0.212	0.000	0.000	0.000	0.000
364	I	366	GLN	0	-0.024	-0.053	26.746	-0.674	-0.674	0.000	0.000	0.000	0.000
365	I	367	ALA	0	-0.009	0.013	26.436	-0.432	-0.432	0.000	0.000	0.000	0.000
366	I	368	TYR	0	-0.023	-0.006	28.037	-0.045	-0.045	0.000	0.000	0.000	0.000
367	I	369	MET	0	-0.040	-0.017	21.341	-0.246	-0.246	0.000	0.000	0.000	0.000
368	I	370	LEU	0	0.054	0.017	21.780	-0.481	-0.481	0.000	0.000	0.000	0.000
369	I	371	ALA	0	0.001	0.030	24.450	-0.106	-0.106	0.000	0.000	0.000	0.000
370	I	372	TYR	0	-0.027	-0.049	23.809	-0.427	-0.427	0.000	0.000	0.000	0.000
371	I	373	ASP	-1	-0.812	-0.877	23.680	-11.788	-11.788	0.000	0.000	0.000	0.000
372	I	374	ASN	0	-0.051	-0.035	24.605	-0.312	-0.312	0.000	0.000	0.000	0.000
373	I	375	ALA	0	0.043	0.023	20.637	-0.546	-0.546	0.000	0.000	0.000	0.000
374	I	376	TYR	0	-0.019	-0.036	19.766	-0.871	-0.871	0.000	0.000	0.000	0.000
375	I	377	ARG	1	0.736	0.833	20.042	11.365	11.365	0.000	0.000	0.000	0.000
376	I	378	VAL	0	0.013	-0.002	17.701	-0.419	-0.419	0.000	0.000	0.000	0.000
377	I	379	GLY	0	0.054	0.032	16.004	-0.981	-0.981	0.000	0.000	0.000	0.000
378	I	380	GLN	0	0.000	-0.023	15.835	-0.730	-0.730	0.000	0.000	0.000	0.000
379	I	381	SER	0	-0.100	-0.064	17.536	-0.296	-0.296	0.000	0.000	0.000	0.000
380	I	382	ILE	0	0.044	0.022	11.806	-0.467	-0.467	0.000	0.000	0.000	0.000
381	I	383	VAL	0	0.001	-0.019	12.141	-1.202	-1.202	0.000	0.000	0.000	0.000
382	I	384	LYS	1	0.874	0.957	13.486	15.183	15.183	0.000	0.000	0.000	0.000
383	I	385	ASP	-1	-0.821	-0.899	13.914	-18.173	-18.173	0.000	0.000	0.000	0.000
384	I	386	GLY	0	0.014	0.010	10.557	-1.334	-1.334	0.000	0.000	0.000	0.000
385	I	387	ASP	-1	-0.913	-0.976	7.617	-38.207	-38.207	0.000	0.000	0.000	0.000
386	I	388	ASN	0	-0.023	-0.006	7.959	-3.333	-3.333	0.000	0.000	0.000	0.000
387	I	389	ILE	0	0.028	-0.008	6.315	1.656	1.656	0.000	0.000	0.000	0.000
388	I	390	TYR	0	0.030	0.004	9.381	1.370	1.370	0.000	0.000	0.000	0.000
389	I	391	LEU	0	-0.007	0.004	13.086	0.993	0.993	0.000	0.000	0.000	0.000
390	I	392	ARG	1	0.753	0.851	6.274	39.920	39.920	0.000	0.000	0.000	0.000
391	I	393	ALA	0	0.030	0.013	13.023	0.866	0.866	0.000	0.000	0.000	0.000
392	I	394	LYS	1	0.809	0.896	14.626	16.187	16.187	0.000	0.000	0.000	0.000
393	I	395	ASN	0	-0.088	-0.056	16.377	1.803	1.803	0.000	0.000	0.000	0.000
394	I	396	ALA	0	0.025	0.024	16.150	0.990	0.990	0.000	0.000	0.000	0.000
395	I	397	ALA	0	-0.003	-0.004	18.159	0.951	0.951	0.000	0.000	0.000	0.000
396	I	398	ILE	0	0.033	0.015	20.592	0.832	0.832	0.000	0.000	0.000	0.000
397	I	399	GLU	-1	-0.875	-0.929	21.116	-12.826	-12.826	0.000	0.000	0.000	0.000
398	I	400	CYS	0	-0.050	-0.004	21.975	0.820	0.820	0.000	0.000	0.000	0.000
399	I	401	CYS	0	-0.047	-0.025	23.716	0.660	0.660	0.000	0.000	0.000	0.000
400	I	402	ASN	0	0.051	0.026	25.846	0.710	0.710	0.000	0.000	0.000	0.000
401	I	403	ILE	0	0.007	0.010	23.811	0.474	0.474	0.000	0.000	0.000	0.000
402	I	404	ILE	0	-0.036	-0.014	27.367	0.472	0.472	0.000	0.000	0.000	0.000
403	I	405	GLU	-1	-0.921	-0.969	29.844	-9.810	-9.810	0.000	0.000	0.000	0.000
404	I	406	GLU	-1	-0.841	-0.891	29.618	-10.462	-10.462	0.000	0.000	0.000	0.000
405	I	407	GLY	0	-0.002	-0.004	31.772	0.290	0.290	0.000	0.000	0.000	0.000
406	I	408	ALA	0	-0.054	-0.035	33.249	0.297	0.297	0.000	0.000	0.000	0.000
407	I	409	ALA	0	-0.043	-0.012	35.636	0.297	0.297	0.000	0.000	0.000	0.000
408	I	410	GLY	0	-0.035	0.000	36.584	0.220	0.220	0.000	0.000	0.000	0.000
409	I	411	LYS	1	0.877	0.924	37.078	8.520	8.520	0.000	0.000	0.000	0.000
410	I	412	LEU	0	-0.017	0.002	32.126	0.040	0.040	0.000	0.000	0.000	0.000
411	I	413	GLU	-1	-0.949	-0.969	36.303	-7.568	-7.568	0.000	0.000	0.000	0.000
412	I	414	LEU	0	0.026	0.023	33.362	-0.157	-0.157	0.000	0.000	0.000	0.000
413	I	415	SER	0	-0.039	-0.048	37.468	0.305	0.305	0.000	0.000	0.000	0.000
414	I	416	ARG	1	0.967	0.959	38.138	7.068	7.068	0.000	0.000	0.000	0.000
415	I	417	PHE	0	-0.008	0.004	35.667	-0.046	-0.046	0.000	0.000	0.000	0.000
416	I	418	GLU	-1	-0.775	-0.859	33.974	-9.260	-9.260	0.000	0.000	0.000	0.000
417	I	419	THR	0	0.033	0.016	33.579	-0.297	-0.297	0.000	0.000	0.000	0.000
418	I	420	LYS	1	0.758	0.861	34.797	8.614	8.614	0.000	0.000	0.000	0.000
419	I	421	ALA	0	0.009	0.000	32.027	-0.134	-0.134	0.000	0.000	0.000	0.000
420	I	422	LEU	0	0.012	0.014	28.817	-0.319	-0.319	0.000	0.000	0.000	0.000
421	I	423	ALA	0	0.033	0.021	30.095	-0.275	-0.275	0.000	0.000	0.000	0.000
422	I	424	ASP	-1	-0.828	-0.897	31.622	-9.243	-9.243	0.000	0.000	0.000	0.000
423	I	425	ALA	0	-0.007	-0.006	26.847	-0.216	-0.216	0.000	0.000	0.000	0.000
424	I	426	LYS	1	0.869	0.935	26.810	10.626	10.626	0.000	0.000	0.000	0.000
425	I	427	ALA	0	-0.011	-0.009	27.514	-0.223	-0.223	0.000	0.000	0.000	0.000
426	I	428	ALA	0	-0.047	-0.028	27.249	-0.092	-0.092	0.000	0.000	0.000	0.000
427	I	429	LEU	0	-0.006	-0.011	21.518	-0.381	-0.381	0.000	0.000	0.000	0.000
428	I	430	GLU	-1	-0.875	-0.944	23.930	-11.701	-11.701	0.000	0.000	0.000	0.000
429	I	431	ALA	0	-0.058	-0.015	26.342	0.115	0.115	0.000	0.000	0.000	0.000
430	I	432	LEU	0	-0.039	-0.004	21.224	0.016	0.016	0.000	0.000	0.000	0.000
431	I	433	PRO	0	0.005	0.008	21.373	0.010	0.010	0.000	0.000	0.000	0.000
432	I	434	ASP	-1	-0.795	-0.893	19.622	-15.169	-15.169	0.000	0.000	0.000	0.000
433	I	435	ASP	-1	-0.897	-0.952	17.951	-17.685	-17.685	0.000	0.000	0.000	0.000
434	I	436	MET	0	-0.008	-0.001	10.672	-0.208	-0.208	0.000	0.000	0.000	0.000
435	I	437	ASP	-1	-0.894	-0.937	15.569	-19.600	-19.600	0.000	0.000	0.000	0.000
436	I	438	LYS	1	0.787	0.864	17.634	13.131	13.131	0.000	0.000	0.000	0.000
437	I	439	PHE	0	0.024	0.005	16.919	0.587	0.587	0.000	0.000	0.000	0.000
438	I	440	MET	0	0.024	0.013	13.627	0.221	0.221	0.000	0.000	0.000	0.000
439	I	441	ASP	-1	-0.892	-0.939	17.938	-15.158	-15.158	0.000	0.000	0.000	0.000
440	I	442	ASP	-1	-0.859	-0.915	21.134	-12.106	-12.106	0.000	0.000	0.000	0.000
441	I	443	CYS	0	-0.038	-0.019	19.747	0.630	0.630	0.000	0.000	0.000	0.000
442	I	444	LEU	0	0.000	0.006	19.262	0.509	0.509	0.000	0.000	0.000	0.000
443	I	445	THR	0	-0.079	-0.046	21.427	0.668	0.668	0.000	0.000	0.000	0.000
444	I	446	LYS	1	0.850	0.930	24.622	12.097	12.097	0.000	0.000	0.000	0.000
445	I	447	TYR	0	-0.013	-0.058	21.603	0.393	0.393	0.000	0.000	0.000	0.000
446	I	448	LYS	1	0.957	0.992	22.739	13.803	13.803	0.000	0.000	0.000	0.000
447	I	449	SER	0	-0.099	-0.028	25.669	0.518	0.518	0.000	0.000	0.000	0.000
448	I	450	GLU	-1	-0.826	-0.890	27.680	-10.783	-10.783	0.000	0.000	0.000	0.000
449	I	451	VAL	0	-0.005	0.008	24.325	0.318	0.318	0.000	0.000	0.000	0.000
450	I	452	LYS	1	0.920	0.957	25.920	9.918	9.918	0.000	0.000	0.000	0.000
451	I	453	VAL	0	0.025	0.005	24.934	0.041	0.041	0.000	0.000	0.000	0.000
452	I	454	PHE	0	0.000	0.015	18.153	-0.316	-0.316	0.000	0.000	0.000	0.000
453	I	455	LYS	1	0.845	0.931	20.919	13.309	13.309	0.000	0.000	0.000	0.000
454	I	456	PRO	0	0.017	0.009	18.407	-0.653	-0.653	0.000	0.000	0.000	0.000
455	I	457	GLU	-1	-0.795	-0.897	16.945	-15.655	-15.655	0.000	0.000	0.000	0.000
456	I	458	ASN	0	-0.076	-0.058	16.271	-0.905	-0.905	0.000	0.000	0.000	0.000
457	I	459	TYR	0	-0.046	-0.056	12.769	-1.570	-1.570	0.000	0.000	0.000	0.000
458	I	460	GLY	0	-0.064	-0.030	12.272	-2.238	-2.238	0.000	0.000	0.000	0.000
459	I	461	PHE	-1	-0.927	-0.964	13.354	-16.694	-16.694	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:3:ALA)