FMO DATABASE

FMODB ID: 7K5YK

Calculation Name: 3KMQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3KMQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9QCE3

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	476
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9143627.267566
FMO2-HF: Nuclear repulsion	8954696.029458
FMO2-HF: Total energy	-188931.238108
FMO2-MP2: Total energy	-189477.763375

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-172.476	-170.616	28.842	-16.403	-14.3	-0.158

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.797 / q_NPA : 0.906

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.036	0.010	3.814	2.918	3.671	-0.010	-0.255	-0.489	0.000
60	A	60	HIS	0	-0.035	-0.016	2.393	-0.341	0.569	0.313	-0.500	-0.723	0.002
61	A	61	LYS	1	0.979	0.995	3.977	52.605	52.814	-0.001	-0.031	-0.176	0.000
62	A	62	SER	0	0.008	-0.004	3.422	13.566	14.176	0.001	-0.263	-0.349	-0.001
63	A	63	ASP	-1	-0.771	-0.837	1.874	-94.910	-96.092	7.505	-3.281	-3.042	-0.046
64	A	64	THR	0	-0.031	-0.003	3.913	10.112	10.303	0.005	-0.069	-0.127	0.000
246	A	246	ALA	0	-0.048	-0.022	3.893	-3.959	-3.702	0.000	-0.086	-0.171	0.000
247	A	247	ASN	0	-0.053	-0.044	2.203	-44.036	-45.814	7.401	-3.038	-2.584	-0.035
248	A	248	HIS	0	0.009	0.053	4.149	-0.402	-0.291	-0.001	-0.022	-0.088	0.000
249	A	249	CYS	0	-0.017	0.011	3.301	-13.310	-12.439	0.008	-0.410	-0.470	-0.003
292	A	292	VAL	0	-0.042	-0.026	2.979	-2.603	-2.295	0.190	-0.191	-0.307	-0.001
293	A	293	GLU	-1	-0.896	-0.938	4.374	-28.695	-28.542	-0.001	-0.117	-0.035	0.000
294	A	294	GLY	0	0.044	0.016	2.177	-20.539	-20.324	6.935	-4.562	-2.589	-0.044
295	A	295	GLY	0	-0.030	-0.018	2.252	-16.062	-15.986	6.484	-3.526	-3.034	-0.029
296	A	296	MET	0	-0.010	-0.011	3.435	8.503	8.659	0.013	-0.052	-0.116	-0.001
4	A	4	VAL	0	-0.019	-0.008	6.668	2.209	2.209	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.795	-0.887	9.175	-17.134	-17.134	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.086	-0.056	11.074	-2.119	-2.119	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.852	0.934	13.589	19.222	19.222	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.833	-0.928	16.862	-16.716	-16.716	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.003	-0.005	19.679	0.515	0.515	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.928	-0.961	21.792	-11.845	-11.845	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.925	-0.966	22.796	-12.186	-12.186	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.889	0.957	22.029	11.017	11.017	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.023	0.013	18.463	0.458	0.458	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.050	-0.029	20.551	-0.233	-0.233	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.035	0.032	18.395	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.044	-0.022	21.715	0.924	0.924	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.867	0.906	20.042	14.227	14.227	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.958	0.967	24.958	10.380	10.380	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.002	-0.014	26.536	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.957	0.956	27.556	11.759	11.759	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.062	-0.027	25.616	0.363	0.363	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.023	-0.012	29.838	0.049	0.049	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.030	0.008	32.804	-0.138	-0.138	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.042	-0.029	34.194	0.230	0.230	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.041	0.018	36.837	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.043	0.026	36.695	0.088	0.088	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.056	-0.019	31.857	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.019	0.007	36.073	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.025	0.007	39.063	0.158	0.158	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.017	-0.030	35.391	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.076	-0.021	35.341	-0.175	-0.175	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.009	0.019	30.134	-0.179	-0.179	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.865	-0.929	28.167	-10.884	-10.884	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.062	-0.055	23.833	-0.749	-0.749	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.040	0.019	25.649	0.529	0.529	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.046	-0.017	24.763	-0.555	-0.555	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.023	0.022	19.863	0.049	0.049	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.060	0.053	20.715	0.644	0.644	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.002	0.008	20.418	-0.714	-0.714	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.000	-0.013	22.409	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.074	0.023	20.384	-0.240	-0.240	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.943	0.974	23.492	10.945	10.945	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.791	-0.866	24.798	-11.706	-11.706	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.023	0.007	26.571	-0.250	-0.250	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.725	0.825	25.012	12.354	12.354	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.066	-0.023	21.403	-0.334	-0.334	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.005	0.001	22.461	0.927	0.927	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.918	-0.968	24.474	-11.219	-11.219	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.019	0.016	24.339	0.042	0.042	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.081	-0.034	18.837	-0.689	-0.689	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.049	0.038	18.269	0.521	0.521	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.027	-0.021	17.213	-1.049	-1.049	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.899	-0.953	15.541	-18.478	-18.478	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.868	-0.935	13.736	-20.145	-20.145	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.047	-0.025	12.285	-2.421	-2.421	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.055	-0.011	11.681	-1.839	-1.839	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.023	0.003	8.033	-2.149	-2.149	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.053	-0.029	7.562	-4.965	-4.965	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.847	0.931	5.934	36.539	36.539	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.882	0.925	6.889	32.592	32.592	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.016	0.008	9.975	1.357	1.357	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.006	-0.027	12.281	1.262	1.262	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.006	-0.015	16.034	-0.270	-0.270	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.914	-0.947	18.714	-13.764	-13.764	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.743	-0.821	15.128	-18.740	-18.740	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.861	0.913	13.063	21.556	21.556	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.003	0.007	16.540	0.242	0.242	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.017	-0.007	18.917	0.570	0.570	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.026	0.006	12.520	0.082	0.082	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.798	0.857	17.032	16.670	16.670	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.946	0.985	18.926	13.817	13.817	0.000	0.000	0.000	0.000
77	A	77	CYS	0	0.010	0.025	18.586	0.587	0.587	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.018	0.006	16.933	0.117	0.117	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.011	-0.004	18.899	0.340	0.340	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.799	-0.881	22.412	-12.125	-12.125	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.037	-0.032	19.215	0.119	0.119	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.011	-0.004	21.340	0.346	0.346	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.038	-0.008	22.853	0.572	0.572	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.907	0.946	25.140	11.753	11.753	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.006	-0.008	21.302	0.371	0.371	0.000	0.000	0.000	0.000
86	A	86	HIS	1	0.799	0.882	23.041	13.057	13.057	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.042	0.003	27.418	0.476	0.476	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.021	-0.009	28.429	0.284	0.284	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.037	-0.014	24.952	0.173	0.173	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.041	0.041	29.367	0.246	0.246	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.007	-0.030	29.091	-0.379	-0.379	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.007	0.011	30.589	0.022	0.022	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.066	-0.053	26.317	-0.188	-0.188	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.040	0.028	27.533	-0.314	-0.314	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.002	-0.010	27.675	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.028	0.015	27.534	0.403	0.403	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.006	0.003	29.729	-0.090	-0.090	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.047	0.002	29.886	-0.235	-0.235	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.039	0.029	30.988	-0.183	-0.183	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.825	-0.916	31.650	-9.640	-9.640	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.018	0.001	26.905	-0.218	-0.218	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.017	-0.005	27.715	-0.437	-0.437	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.854	0.921	29.786	8.605	8.605	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.006	0.010	29.933	0.014	0.014	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.065	-0.040	29.873	0.341	0.341	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.892	-0.940	31.650	-9.349	-9.349	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.076	0.040	30.004	-0.198	-0.198	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.105	-0.060	24.493	-0.651	-0.651	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.818	-0.896	27.104	-10.884	-10.884	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.032	0.020	27.733	-0.341	-0.341	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.109	-0.043	23.918	-0.478	-0.478	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.899	-0.958	25.324	-11.020	-11.020	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.033	0.011	26.987	-0.309	-0.309	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.953	-0.976	29.023	-10.137	-10.137	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.041	-0.011	23.557	-0.348	-0.348	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.001	-0.011	20.903	0.146	0.146	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.006	0.008	22.166	-0.371	-0.371	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.066	0.037	19.379	-0.271	-0.271	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.011	0.007	17.000	0.855	0.855	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.056	0.018	20.167	-0.334	-0.334	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.029	-0.044	22.751	0.737	0.737	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.003	-0.009	22.538	0.484	0.484	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.007	-0.004	22.055	0.230	0.230	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.018	-0.007	25.624	0.610	0.610	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.002	0.010	28.049	0.384	0.384	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.849	0.937	28.251	10.350	10.350	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.996	0.985	27.527	9.006	9.006	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.897	0.937	21.675	13.311	13.311	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.063	0.034	28.082	0.117	0.117	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.102	-0.039	31.107	0.324	0.324	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.035	-0.012	26.787	0.113	0.113	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.019	-0.015	26.602	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.836	-0.896	31.096	-8.485	-8.485	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.028	-0.021	27.939	-0.135	-0.135	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.947	-0.952	33.552	-8.237	-8.237	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.015	-0.008	37.312	0.102	0.102	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.018	0.008	33.756	0.037	0.037	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.023	-0.021	34.162	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.017	-0.004	29.765	-0.248	-0.248	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.065	0.041	31.787	0.304	0.304	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.012	-0.014	31.876	-0.242	-0.242	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.848	-0.926	28.467	-9.871	-9.871	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.004	-0.003	26.679	-0.417	-0.417	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.909	-0.946	27.920	-9.754	-9.754	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.008	-0.011	29.606	-0.145	-0.145	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.003	-0.003	24.137	-0.224	-0.224	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.024	0.006	24.921	-0.488	-0.488	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.812	0.898	26.640	10.041	10.041	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.018	-0.001	24.434	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.049	-0.026	20.979	-0.687	-0.687	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.889	-0.928	23.304	-10.796	-10.796	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.937	0.963	26.163	10.388	10.388	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.842	0.928	21.018	13.635	13.635	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.912	-0.956	20.982	-12.150	-12.150	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.099	-0.069	18.358	-0.574	-0.574	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.937	0.962	17.306	14.740	14.740	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.009	-0.008	12.877	0.994	0.994	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.053	0.036	13.751	-0.980	-0.980	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.064	-0.025	11.017	0.953	0.953	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.023	-0.003	13.398	0.193	0.193	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.001	-0.010	12.360	-0.785	-0.785	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.030	-0.021	14.511	1.396	1.396	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.001	0.004	16.234	-0.929	-0.929	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.933	0.978	16.743	17.982	17.982	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.727	-0.842	18.953	-12.190	-12.190	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.811	-0.877	17.942	-16.977	-16.977	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.005	0.007	22.428	0.028	0.028	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.870	0.932	15.094	17.886	17.886	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.061	0.030	20.559	0.488	0.488	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.037	-0.013	22.361	-0.628	-0.628	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.938	-0.952	21.237	-14.159	-14.159	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.951	0.964	16.075	17.554	17.554	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.045	-0.011	19.218	-0.638	-0.638	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.995	1.009	21.579	11.503	11.503	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.010	-0.008	18.430	0.023	0.023	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.078	0.034	17.979	-0.791	-0.791	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.920	0.975	13.297	20.465	20.465	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.047	-0.044	15.914	0.366	0.366	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.817	0.878	13.598	17.754	17.754	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.021	0.003	10.693	1.394	1.394	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.038	-0.021	13.215	-0.665	-0.665	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.786	-0.883	9.603	-29.473	-29.473	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.045	-0.023	12.377	0.269	0.269	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.025	0.020	12.079	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.012	0.005	15.989	0.697	0.697	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.038	0.007	19.430	-0.203	-0.203	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.707	-0.834	22.039	-13.560	-13.560	0.000	0.000	0.000	0.000
188	A	188	HIS	1	0.871	0.944	15.154	18.485	18.485	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.044	0.000	18.447	-0.314	-0.314	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.021	0.010	20.344	0.077	0.077	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.106	0.026	21.407	0.051	0.051	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.029	-0.033	17.753	-0.288	-0.288	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.772	0.865	20.771	12.296	12.296	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.024	0.002	23.719	0.299	0.299	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.052	-0.015	22.083	0.308	0.308	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.036	0.011	18.600	0.088	0.088	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.026	0.022	22.927	-0.073	-0.073	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.802	0.888	24.798	10.265	10.265	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.063	0.027	20.011	0.152	0.152	0.000	0.000	0.000	0.000
200	A	200	CYS	0	-0.082	-0.046	21.455	-0.337	-0.337	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.042	0.037	23.647	0.029	0.029	0.000	0.000	0.000	0.000
202	A	202	GLN	0	0.054	0.038	27.247	0.259	0.259	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.013	-0.003	19.978	-0.101	-0.101	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.075	-0.042	23.250	-0.547	-0.547	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.027	-0.020	26.427	0.306	0.306	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.063	-0.032	28.463	0.584	0.584	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.021	0.014	25.834	-0.120	-0.120	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.073	0.019	26.066	0.560	0.560	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.000	-0.005	26.308	-0.355	-0.355	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.029	0.005	26.732	-0.065	-0.065	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.005	0.005	24.371	-0.132	-0.132	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.064	0.054	22.556	-0.642	-0.642	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.006	0.001	21.237	-1.006	-1.006	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.055	0.010	21.907	0.685	0.685	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.041	-0.022	19.043	0.170	0.170	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.028	0.007	22.367	0.280	0.280	0.000	0.000	0.000	0.000
217	A	217	CYS	0	-0.092	-0.009	25.189	0.444	0.444	0.000	0.000	0.000	0.000
218	A	218	ASN	0	0.047	0.007	27.656	-0.257	-0.257	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.008	-0.022	27.347	0.301	0.301	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.854	-0.913	30.081	-9.073	-9.073	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.005	0.002	33.492	0.250	0.250	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.763	-0.876	30.280	-10.075	-10.075	0.000	0.000	0.000	0.000
223	A	223	TRP	0	-0.021	-0.018	26.253	-0.197	-0.197	0.000	0.000	0.000	0.000
224	A	224	GLN	0	0.093	0.066	32.445	-0.088	-0.088	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.792	0.883	29.843	10.255	10.255	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.002	-0.020	26.996	-0.097	-0.097	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.030	0.018	31.111	-0.068	-0.068	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.045	-0.051	33.147	0.072	0.072	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.005	0.007	29.555	0.364	0.364	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.025	-0.021	26.285	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.029	-0.014	31.803	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.101	-0.043	34.658	0.430	0.430	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.023	0.007	32.110	0.026	0.026	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.772	0.862	34.118	8.972	8.972	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.041	-0.020	29.778	0.089	0.089	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.014	0.001	27.277	-0.186	-0.186	0.000	0.000	0.000	0.000
237	A	237	TRP	0	-0.035	-0.022	23.748	0.040	0.040	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.787	-0.906	22.874	-13.678	-13.678	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.032	-0.031	17.419	-0.073	-0.073	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.855	-0.914	16.984	-17.182	-17.182	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.012	-0.018	11.672	-1.318	-1.318	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.090	-0.056	10.070	0.360	0.360	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.062	-0.043	7.297	-2.593	-2.593	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.064	0.044	6.878	-6.507	-6.507	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.805	-0.900	6.667	-34.221	-34.221	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.025	-0.049	5.125	8.817	8.817	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.837	-0.894	6.727	-23.747	-23.747	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.078	0.017	8.638	2.364	2.364	0.000	0.000	0.000	0.000
253	A	253	MET	0	-0.058	-0.015	6.317	-0.171	-0.171	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.017	-0.022	9.834	3.663	3.663	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.014	0.001	12.267	1.770	1.770	0.000	0.000	0.000	0.000
256	A	256	MET	0	0.015	0.031	12.810	1.953	1.953	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.001	-0.018	11.227	1.369	1.369	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.787	-0.864	15.920	-17.386	-17.386	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.836	-0.902	18.108	-13.705	-13.705	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.004	-0.005	17.873	0.828	0.828	0.000	0.000	0.000	0.000
261	A	261	PHE	0	-0.002	-0.012	16.819	0.665	0.665	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.855	0.942	20.987	13.400	13.400	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.002	-0.012	23.653	0.231	0.231	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.861	-0.910	26.848	-11.179	-11.179	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.017	0.000	24.109	0.339	0.339	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.026	0.016	27.681	0.025	0.025	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.023	0.003	22.945	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.068	0.025	26.251	-0.060	-0.060	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.044	0.001	24.585	-0.558	-0.558	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.035	-0.015	22.102	-0.608	-0.608	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.010	0.016	20.810	-0.649	-0.649	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.819	-0.896	17.520	-16.972	-16.972	0.000	0.000	0.000	0.000
273	A	273	TRP	0	0.011	0.003	16.755	-1.054	-1.054	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.002	-0.008	16.353	-1.022	-1.022	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.005	0.018	14.512	-0.950	-0.950	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.822	0.879	12.446	16.796	16.796	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.113	-0.045	11.726	-1.564	-1.564	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.008	-0.015	9.897	-0.280	-0.280	0.000	0.000	0.000	0.000
279	A	279	VAL	0	-0.042	-0.004	6.856	-3.298	-3.298	0.000	0.000	0.000	0.000
280	A	280	ASN	0	0.031	0.011	6.090	-8.084	-8.084	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.004	0.002	7.120	2.617	2.617	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.856	-0.923	8.404	-21.107	-21.107	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.023	-0.015	7.007	2.478	2.478	0.000	0.000	0.000	0.000
284	A	284	ALA	0	0.035	0.014	11.168	0.660	0.660	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.003	0.000	14.443	0.326	0.326	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.842	-0.914	16.242	-14.433	-14.433	0.000	0.000	0.000	0.000
287	A	287	ASN	0	0.028	0.006	19.849	0.108	0.108	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.922	0.991	15.285	17.706	17.706	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.813	0.896	14.206	16.349	16.349	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.016	0.009	8.423	0.324	0.324	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.022	0.012	8.983	-0.054	-0.054	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.000	0.006	7.164	0.299	0.299	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.006	-0.017	9.179	2.585	2.585	0.000	0.000	0.000	0.000
299	A	299	GLY	0	-0.027	-0.013	12.025	1.737	1.737	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.078	-0.018	12.200	1.325	1.325	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.020	-0.007	14.643	0.444	0.444	0.000	0.000	0.000	0.000
302	A	302	ALA	0	0.062	0.023	16.390	-0.711	-0.711	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.025	0.021	12.163	-0.537	-0.537	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.021	0.006	13.595	-0.739	-0.739	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.045	0.048	15.846	-0.228	-0.228	0.000	0.000	0.000	0.000
306	A	306	ILE	0	0.008	0.000	11.405	-0.049	-0.049	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.018	-0.016	10.044	-2.604	-2.604	0.000	0.000	0.000	0.000
308	A	308	THR	0	0.059	0.017	12.514	0.029	0.029	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.024	-0.001	15.551	0.487	0.487	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.020	-0.009	9.137	0.323	0.323	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.033	-0.014	13.183	0.422	0.422	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.025	-0.041	14.739	1.281	1.281	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.017	-0.001	15.218	0.587	0.587	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.061	-0.064	8.335	0.085	0.085	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.025	0.022	15.188	0.339	0.339	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.008	0.020	18.610	0.463	0.463	0.000	0.000	0.000	0.000
317	A	317	TYR	0	-0.007	-0.046	14.652	0.498	0.498	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.015	-0.015	16.898	0.420	0.420	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.011	-0.003	18.662	0.593	0.593	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.761	0.823	22.011	13.268	13.268	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.780	0.873	17.077	17.899	17.899	0.000	0.000	0.000	0.000
322	A	322	HIS	0	-0.040	-0.009	21.424	-0.211	-0.211	0.000	0.000	0.000	0.000
323	A	323	TYR	0	-0.005	-0.006	23.677	0.438	0.438	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.869	-0.938	26.499	-11.113	-11.113	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.041	-0.020	28.996	0.161	0.161	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.034	-0.005	25.000	0.159	0.159	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.817	-0.892	26.767	-11.667	-11.667	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.041	-0.040	23.143	-0.140	-0.140	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.932	-0.957	26.760	-10.247	-10.247	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.014	0.003	27.900	0.209	0.209	0.000	0.000	0.000	0.000
331	A	331	TYR	0	0.013	-0.003	21.652	0.004	0.004	0.000	0.000	0.000	0.000
332	A	332	THR	0	0.003	0.031	26.706	0.054	0.054	0.000	0.000	0.000	0.000
333	A	333	MET	0	-0.009	0.000	18.769	-0.310	-0.310	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.010	0.000	23.256	0.343	0.343	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.002	0.005	17.439	-0.612	-0.612	0.000	0.000	0.000	0.000
336	A	336	TYR	0	-0.025	-0.025	18.510	0.781	0.781	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.007	-0.016	14.722	-0.294	-0.294	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.899	-0.953	12.250	-22.068	-22.068	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.813	-0.906	13.909	-14.910	-14.910	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.028	-0.017	17.205	-0.021	-0.021	0.000	0.000	0.000	0.000
341	A	341	VAL	0	0.028	0.033	19.494	0.282	0.282	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.012	-0.008	21.254	-0.041	-0.041	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.014	0.007	24.110	0.290	0.290	0.000	0.000	0.000	0.000
344	A	344	SER	0	-0.019	-0.032	27.774	-0.045	-0.045	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.777	-0.886	30.048	-9.133	-9.133	0.000	0.000	0.000	0.000
346	A	346	TYR	0	-0.012	0.003	30.553	0.336	0.336	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.835	-0.896	30.848	-9.647	-9.647	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.053	-0.022	25.915	-0.085	-0.085	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.808	-0.919	25.801	-12.390	-12.390	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.027	-0.008	20.392	-0.637	-0.637	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.800	-0.862	21.189	-15.154	-15.154	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.020	-0.013	21.409	-0.727	-0.727	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.008	0.008	19.182	-0.542	-0.542	0.000	0.000	0.000	0.000
354	A	354	LYS	1	0.762	0.885	16.883	14.254	14.254	0.000	0.000	0.000	0.000
355	A	355	PRO	0	-0.027	-0.022	15.608	-1.595	-1.595	0.000	0.000	0.000	0.000
356	A	356	HIS	0	0.044	0.039	15.656	-1.837	-1.837	0.000	0.000	0.000	0.000
357	A	357	PHE	0	0.055	0.022	13.228	-1.394	-1.394	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.889	0.945	10.741	22.294	22.294	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.052	-0.009	10.760	-2.165	-2.165	0.000	0.000	0.000	0.000
360	A	360	LEU	0	0.005	-0.002	9.711	-1.159	-1.159	0.000	0.000	0.000	0.000
361	A	361	GLY	0	-0.029	-0.014	6.536	-4.376	-4.376	0.000	0.000	0.000	0.000
362	A	362	GLN	0	-0.034	-0.014	7.254	-1.082	-1.082	0.000	0.000	0.000	0.000
363	A	363	THR	0	-0.038	-0.036	9.579	2.409	2.409	0.000	0.000	0.000	0.000
364	A	364	ILE	0	0.018	0.029	12.430	-0.725	-0.725	0.000	0.000	0.000	0.000
365	A	365	THR	0	-0.044	-0.034	15.663	0.278	0.278	0.000	0.000	0.000	0.000
366	A	366	PRO	0	0.030	0.030	18.845	-0.392	-0.392	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.012	0.025	21.471	-0.211	-0.211	0.000	0.000	0.000	0.000
368	A	368	ASP	-1	-0.910	-0.957	22.371	-11.794	-11.794	0.000	0.000	0.000	0.000
369	A	369	LYS	1	0.886	0.932	20.033	14.934	14.934	0.000	0.000	0.000	0.000
370	A	370	SER	0	-0.027	-0.024	25.853	0.149	0.149	0.000	0.000	0.000	0.000
371	A	371	ASP	-1	-0.857	-0.907	28.086	-10.255	-10.255	0.000	0.000	0.000	0.000
372	A	372	LYS	1	0.864	0.914	26.414	10.113	10.113	0.000	0.000	0.000	0.000
373	A	373	GLY	0	0.012	0.000	24.000	-0.192	-0.192	0.000	0.000	0.000	0.000
374	A	374	PHE	0	-0.021	-0.018	19.348	0.202	0.202	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.020	-0.004	25.139	0.272	0.272	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.012	-0.003	28.839	-0.146	-0.146	0.000	0.000	0.000	0.000
377	A	377	GLY	0	0.010	-0.002	30.989	0.112	0.112	0.000	0.000	0.000	0.000
378	A	378	HIS	1	0.858	0.957	29.562	10.953	10.953	0.000	0.000	0.000	0.000
379	A	379	SER	0	0.027	-0.016	31.516	-0.031	-0.031	0.000	0.000	0.000	0.000
380	A	380	ILE	0	0.032	0.003	29.446	-0.270	-0.270	0.000	0.000	0.000	0.000
381	A	381	THR	0	-0.039	-0.033	31.067	-0.108	-0.108	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.886	-0.898	31.002	-9.584	-9.584	0.000	0.000	0.000	0.000
383	A	383	VAL	0	-0.033	0.005	26.210	-0.288	-0.288	0.000	0.000	0.000	0.000
384	A	384	THR	0	-0.104	-0.066	24.604	0.490	0.490	0.000	0.000	0.000	0.000
385	A	385	PHE	0	0.039	0.023	20.812	-0.308	-0.308	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.011	-0.007	21.600	0.582	0.582	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.834	0.912	21.743	13.859	13.859	0.000	0.000	0.000	0.000
388	A	388	ARG	1	0.866	0.936	24.728	12.004	12.004	0.000	0.000	0.000	0.000
389	A	389	HIS	0	0.079	0.044	27.678	-0.225	-0.225	0.000	0.000	0.000	0.000
390	A	390	PHE	0	0.012	0.012	27.277	0.158	0.158	0.000	0.000	0.000	0.000
391	A	391	HIS	0	0.052	0.020	32.282	0.127	0.127	0.000	0.000	0.000	0.000
392	A	392	MET	0	0.030	0.028	35.775	0.035	0.035	0.000	0.000	0.000	0.000
393	A	393	ASP	-1	-0.793	-0.876	39.038	-7.538	-7.538	0.000	0.000	0.000	0.000
394	A	394	TYR	0	-0.010	-0.020	41.488	0.092	0.092	0.000	0.000	0.000	0.000
395	A	395	GLY	0	-0.014	0.012	44.908	0.161	0.161	0.000	0.000	0.000	0.000
396	A	396	THR	0	-0.002	-0.017	43.079	0.029	0.029	0.000	0.000	0.000	0.000
397	A	397	GLY	0	0.003	0.012	43.565	0.066	0.066	0.000	0.000	0.000	0.000
398	A	398	PHE	0	-0.025	-0.015	39.430	-0.111	-0.111	0.000	0.000	0.000	0.000
399	A	399	TYR	0	0.031	0.001	34.791	0.025	0.025	0.000	0.000	0.000	0.000
400	A	400	LYS	1	0.820	0.907	35.553	8.089	8.089	0.000	0.000	0.000	0.000
401	A	401	PRO	0	-0.015	0.005	31.017	-0.122	-0.122	0.000	0.000	0.000	0.000
402	A	402	VAL	0	0.000	-0.003	32.313	0.142	0.142	0.000	0.000	0.000	0.000
403	A	403	MET	0	-0.013	-0.001	26.796	-0.300	-0.300	0.000	0.000	0.000	0.000
404	A	404	ALA	0	0.061	0.035	29.220	0.339	0.339	0.000	0.000	0.000	0.000
405	A	405	SER	0	0.024	-0.035	30.902	-0.272	-0.272	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.890	0.928	30.332	9.229	9.229	0.000	0.000	0.000	0.000
407	A	407	THR	0	-0.039	-0.019	26.557	-0.469	-0.469	0.000	0.000	0.000	0.000
408	A	408	LEU	0	0.032	0.018	28.751	-0.128	-0.128	0.000	0.000	0.000	0.000
409	A	409	GLU	-1	-0.699	-0.823	31.766	-8.950	-8.950	0.000	0.000	0.000	0.000
410	A	410	ALA	0	-0.018	0.012	28.132	0.092	0.092	0.000	0.000	0.000	0.000
411	A	411	ILE	0	-0.050	-0.026	27.120	-0.109	-0.109	0.000	0.000	0.000	0.000
412	A	412	LEU	0	0.050	0.021	29.838	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	413	SER	0	-0.015	0.005	31.985	0.296	0.296	0.000	0.000	0.000	0.000
414	A	414	PHE	0	0.019	0.002	29.715	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.033	0.032	31.678	-0.108	-0.108	0.000	0.000	0.000	0.000
416	A	416	ARG	1	0.892	0.951	24.829	11.979	11.979	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.905	0.954	31.744	9.987	9.987	0.000	0.000	0.000	0.000
418	A	418	GLY	0	0.045	0.024	35.234	-0.077	-0.077	0.000	0.000	0.000	0.000
419	A	419	THR	0	-0.032	-0.030	32.670	0.010	0.010	0.000	0.000	0.000	0.000
420	A	420	ILE	0	-0.016	-0.001	35.639	-0.088	-0.088	0.000	0.000	0.000	0.000
421	A	421	GLN	0	0.058	0.019	37.079	0.048	0.048	0.000	0.000	0.000	0.000
422	A	422	GLU	-1	-0.886	-0.932	35.705	-8.852	-8.852	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.802	0.887	29.599	10.312	10.312	0.000	0.000	0.000	0.000
424	A	424	LEU	0	-0.022	-0.008	34.664	-0.150	-0.150	0.000	0.000	0.000	0.000
425	A	425	ILE	0	0.033	0.017	37.376	-0.013	-0.013	0.000	0.000	0.000	0.000
426	A	426	SER	0	-0.027	-0.004	32.141	-0.046	-0.046	0.000	0.000	0.000	0.000
427	A	427	VAL	0	-0.021	-0.028	31.726	-0.144	-0.144	0.000	0.000	0.000	0.000
428	A	428	ALA	0	0.016	0.014	34.136	-0.023	-0.023	0.000	0.000	0.000	0.000
429	A	429	GLY	0	0.021	0.010	35.864	0.135	0.135	0.000	0.000	0.000	0.000
430	A	430	LEU	0	-0.031	-0.020	29.945	-0.122	-0.122	0.000	0.000	0.000	0.000
431	A	431	ALA	0	0.004	-0.004	33.629	0.023	0.023	0.000	0.000	0.000	0.000
432	A	432	VAL	0	-0.006	-0.001	36.187	0.152	0.152	0.000	0.000	0.000	0.000
433	A	433	HIS	1	0.834	0.912	34.403	9.185	9.185	0.000	0.000	0.000	0.000
434	A	434	SER	0	0.007	-0.001	35.547	0.006	0.006	0.000	0.000	0.000	0.000
435	A	435	GLY	0	0.014	0.029	37.996	0.122	0.122	0.000	0.000	0.000	0.000
436	A	436	PRO	0	-0.012	-0.027	41.852	-0.073	-0.073	0.000	0.000	0.000	0.000
437	A	437	ASP	-1	-0.804	-0.891	44.557	-6.874	-6.874	0.000	0.000	0.000	0.000
438	A	438	GLU	-1	-0.725	-0.800	37.936	-8.350	-8.350	0.000	0.000	0.000	0.000
439	A	439	TYR	0	-0.056	-0.048	39.567	-0.171	-0.171	0.000	0.000	0.000	0.000
440	A	440	ARG	1	0.837	0.904	40.987	6.782	6.782	0.000	0.000	0.000	0.000
441	A	441	ARG	1	0.765	0.838	37.336	8.250	8.250	0.000	0.000	0.000	0.000
442	A	442	LEU	0	-0.030	-0.020	35.588	-0.109	-0.109	0.000	0.000	0.000	0.000
443	A	443	PHE	0	0.012	-0.008	37.320	-0.154	-0.154	0.000	0.000	0.000	0.000
444	A	444	GLU	-1	-0.927	-0.951	41.285	-6.791	-6.791	0.000	0.000	0.000	0.000
445	A	445	PRO	0	-0.049	-0.028	40.000	0.114	0.114	0.000	0.000	0.000	0.000
446	A	446	PHE	0	-0.026	-0.030	37.015	-0.048	-0.048	0.000	0.000	0.000	0.000
447	A	447	GLN	0	0.054	0.031	43.106	0.136	0.136	0.000	0.000	0.000	0.000
448	A	448	GLY	0	-0.013	0.000	46.578	0.068	0.068	0.000	0.000	0.000	0.000
449	A	449	LEU	0	-0.071	-0.029	44.206	0.057	0.057	0.000	0.000	0.000	0.000
450	A	450	PHE	0	-0.037	-0.033	41.412	-0.132	-0.132	0.000	0.000	0.000	0.000
451	A	451	GLU	-1	-0.918	-0.946	44.674	-6.892	-6.892	0.000	0.000	0.000	0.000
452	A	452	ILE	0	-0.016	-0.011	41.775	-0.259	-0.259	0.000	0.000	0.000	0.000
453	A	453	PRO	0	0.038	0.030	41.270	0.173	0.173	0.000	0.000	0.000	0.000
454	A	454	SER	0	0.052	0.039	44.312	-0.077	-0.077	0.000	0.000	0.000	0.000
455	A	455	TYR	0	0.075	0.042	42.204	-0.072	-0.072	0.000	0.000	0.000	0.000
456	A	456	ARG	1	0.973	0.986	44.669	6.306	6.306	0.000	0.000	0.000	0.000
457	A	457	SER	0	-0.022	-0.022	45.457	-0.036	-0.036	0.000	0.000	0.000	0.000
458	A	458	LEU	0	0.001	-0.006	39.541	-0.055	-0.055	0.000	0.000	0.000	0.000
459	A	459	TYR	0	-0.032	-0.036	41.745	-0.063	-0.063	0.000	0.000	0.000	0.000
460	A	460	LEU	0	0.017	0.004	43.424	-0.031	-0.031	0.000	0.000	0.000	0.000
461	A	461	ARG	1	0.937	0.978	40.102	7.679	7.679	0.000	0.000	0.000	0.000
462	A	462	TRP	0	-0.043	-0.027	36.906	0.006	0.006	0.000	0.000	0.000	0.000
463	A	463	VAL	0	0.042	0.017	40.601	-0.085	-0.085	0.000	0.000	0.000	0.000
464	A	464	ASN	0	0.009	-0.001	43.230	0.114	0.114	0.000	0.000	0.000	0.000
465	A	465	ALA	0	-0.059	-0.021	38.541	-0.027	-0.027	0.000	0.000	0.000	0.000
466	A	466	VAL	0	-0.052	-0.025	37.601	-0.150	-0.150	0.000	0.000	0.000	0.000
467	A	467	CYS	0	-0.035	-0.008	39.511	0.026	0.026	0.000	0.000	0.000	0.000
468	A	468	GLY	0	0.066	0.044	42.986	0.134	0.134	0.000	0.000	0.000	0.000
469	A	469	ASP	-1	-0.906	-0.957	45.566	-6.692	-6.692	0.000	0.000	0.000	0.000
470	A	470	ALA	0	0.018	-0.010	45.911	0.145	0.145	0.000	0.000	0.000	0.000
471	A	471	ALA	0	-0.025	-0.011	46.915	0.119	0.119	0.000	0.000	0.000	0.000
472	A	472	ALA	0	-0.019	-0.008	48.736	0.134	0.134	0.000	0.000	0.000	0.000
473	A	473	LEU	0	-0.028	-0.024	50.013	0.144	0.144	0.000	0.000	0.000	0.000
474	A	474	GLU	-1	-0.989	-0.986	50.008	-6.205	-6.205	0.000	0.000	0.000	0.000
475	A	475	HIS	0	-0.181	-0.087	52.281	0.112	0.112	0.000	0.000	0.000	0.000
476	A	476	HIS	-1	-0.954	-0.956	55.676	-5.282	-5.282	0.000	0.000	0.000	0.000

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