FMO DATABASE

FMODB ID: ZZN3N

Calculation Name: 2D6F-C-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D6F

Chain ID: C

ChEMBL ID:

UniProt ID: O26802

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	503
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9477307.605455
FMO2-HF: Nuclear repulsion	9277484.732951
FMO2-HF: Total energy	-199822.872504
FMO2-MP2: Total energy	-200406.116024

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:MET)

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

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.
-245.221	-239.003	16.388	-8.027	-14.576	-0.096

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.762 / q_NPA : 0.884

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	TRP	0	0.134	0.059	2.283	-19.515	-13.905	8.423	-5.768	-8.265	-0.074
4	A	4	GLU	-1	-0.806	-0.869	5.394	-23.200	-22.964	-0.001	-0.014	-0.220	0.000
6	A	6	VAL	0	-0.023	-0.013	2.260	2.894	1.817	3.459	-0.585	-1.796	-0.005
7	A	7	GLY	0	-0.011	-0.004	5.277	3.064	3.132	-0.001	-0.002	-0.064	0.000
250	A	250	GLU	-1	-0.881	-0.936	3.238	-69.405	-67.685	0.041	-0.861	-0.900	-0.006
253	A	253	VAL	0	-0.009	-0.009	2.182	0.742	0.172	2.486	-0.405	-1.512	-0.005
254	A	254	LYS	1	0.838	0.913	4.436	39.833	40.316	0.004	-0.090	-0.397	0.000
257	A	257	LEU	0	0.021	0.001	2.271	0.528	0.276	1.977	-0.302	-1.422	-0.006
5	A	5	LYS	1	0.883	0.950	6.347	31.999	31.999	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.060	-0.022	5.639	1.522	1.522	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.882	0.938	7.731	21.281	21.281	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.002	-0.001	9.803	-1.642	-1.642	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.053	0.046	12.754	0.662	0.662	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.051	-0.018	16.498	-0.302	-0.302	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.875	-0.940	18.408	-13.644	-13.644	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.017	-0.012	20.989	-0.166	-0.166	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.021	0.008	24.035	0.882	0.882	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.040	0.017	27.586	-0.382	-0.382	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.004	-0.008	29.975	0.371	0.371	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.000	-0.019	33.542	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.938	-0.949	35.928	-8.077	-8.077	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.052	0.035	38.777	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.933	-0.949	41.755	-6.643	-6.643	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.035	-0.014	45.319	0.041	0.041	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.801	0.914	42.286	7.188	7.188	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.017	0.001	38.454	0.105	0.105	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.041	0.009	40.164	0.069	0.069	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.071	-0.030	45.089	0.236	0.236	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.033	-0.001	46.710	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.021	0.003	46.750	0.073	0.073	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.923	0.937	46.067	6.605	6.605	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.032	-0.018	40.515	-0.093	-0.093	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.892	-0.931	40.771	-7.340	-7.340	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.031	-0.011	37.721	0.014	0.014	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.048	0.017	42.206	0.073	0.073	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.852	-0.921	42.461	-7.736	-7.736	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.042	-0.012	45.285	0.019	0.019	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.901	-0.957	48.209	-6.552	-6.552	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.037	-0.004	48.077	0.055	0.055	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.837	-0.918	50.284	-5.884	-5.884	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.070	-0.048	51.765	0.061	0.061	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.838	-0.901	47.935	-6.713	-6.713	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.016	-0.005	48.485	0.110	0.110	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.014	-0.003	47.576	-0.155	-0.155	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.794	0.856	45.434	6.571	6.571	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.006	0.000	44.591	-0.128	-0.128	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.037	0.037	40.489	0.076	0.076	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.826	0.878	42.610	6.534	6.534	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.018	0.012	39.879	-0.162	-0.162	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.008	0.009	37.556	0.131	0.131	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.007	-0.005	38.855	0.029	0.029	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.009	0.009	41.987	0.061	0.061	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.791	-0.875	45.692	-6.428	-6.428	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.009	0.004	45.806	0.077	0.077	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.015	-0.002	48.739	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.865	0.925	42.526	6.919	6.919	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.023	0.014	44.733	-0.151	-0.151	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.869	-0.933	45.122	-6.322	-6.322	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.853	0.897	44.922	6.145	6.145	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.004	0.006	42.655	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.005	0.011	40.420	-0.172	-0.172	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.024	-0.042	41.586	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.790	-0.865	44.360	-6.162	-6.162	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.861	-0.940	39.346	-7.385	-7.385	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.004	0.001	38.776	-0.186	-0.186	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.001	-0.005	39.728	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.869	0.931	41.942	6.574	6.574	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.865	0.925	35.612	7.877	7.877	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.024	0.007	37.756	-0.163	-0.163	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.025	0.000	40.575	0.129	0.129	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.008	0.011	37.838	-0.158	-0.158	0.000	0.000	0.000	0.000
70	A	70	HIS	1	0.794	0.887	42.850	6.783	6.783	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.014	-0.034	40.424	-0.128	-0.128	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.781	-0.874	44.864	-6.886	-6.886	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.049	-0.057	46.032	-0.117	-0.117	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.002	-0.026	46.220	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.041	-0.029	51.116	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.959	-0.952	53.098	-5.754	-5.754	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.932	-0.976	47.717	-6.423	-6.423	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.084	-0.061	47.458	-0.250	-0.250	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.011	0.015	49.125	0.135	0.135	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.060	0.012	49.652	-0.107	-0.107	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.002	0.003	46.276	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.730	-0.854	44.767	-7.263	-7.263	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.018	0.015	45.123	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.930	-0.962	45.619	-6.901	-6.901	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.868	-0.912	47.604	-5.970	-5.970	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.946	-0.984	50.466	-5.810	-5.810	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.000	0.001	49.839	-0.134	-0.134	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.025	0.015	45.633	0.041	0.041	0.000	0.000	0.000	0.000
89	A	89	HIS	1	0.817	0.915	47.760	6.437	6.437	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.022	-0.013	47.225	-0.135	-0.135	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.006	0.011	40.825	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.012	0.009	43.002	0.127	0.127	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.021	-0.005	43.019	-0.185	-0.185	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.780	-0.874	41.742	-7.629	-7.629	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.013	0.001	39.173	-0.212	-0.212	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.003	0.004	38.220	-0.286	-0.286	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.831	-0.891	38.788	-7.656	-7.656	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.002	0.016	35.440	-0.184	-0.184	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.011	0.001	34.323	-0.296	-0.296	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.002	-0.001	34.115	-0.296	-0.296	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.029	-0.030	35.208	-0.108	-0.108	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.008	-0.009	29.829	-0.244	-0.244	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.022	0.007	30.715	-0.368	-0.368	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.040	-0.023	31.329	-0.218	-0.218	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.011	0.015	30.422	-0.159	-0.159	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.049	-0.019	25.288	-0.406	-0.406	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.036	-0.023	27.816	-0.126	-0.126	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.035	-0.002	27.806	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.807	0.904	30.924	10.452	10.452	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.018	-0.001	33.845	-0.105	-0.105	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.043	-0.012	35.715	0.095	0.095	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.858	-0.929	38.132	-7.785	-7.785	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.899	-0.961	41.426	-6.823	-6.823	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.006	0.020	37.008	-0.165	-0.165	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.053	-0.048	39.931	0.187	0.187	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.028	0.010	39.288	-0.284	-0.284	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.039	-0.010	36.631	0.171	0.171	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.824	0.897	38.463	7.048	7.048	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.895	0.952	29.813	10.209	10.209	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.009	-0.015	34.115	0.247	0.247	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.014	-0.004	32.318	-0.297	-0.297	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.007	-0.010	34.038	0.180	0.180	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.875	-0.935	32.203	-9.169	-9.169	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.046	0.025	34.560	0.029	0.029	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.031	-0.011	34.126	0.198	0.198	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.042	-0.037	36.597	-0.117	-0.117	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.005	-0.010	39.069	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.068	0.054	42.297	0.115	0.115	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.089	-0.051	39.286	0.034	0.034	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.063	-0.052	37.078	-0.181	-0.181	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.034	0.039	32.547	-0.048	-0.048	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.820	0.914	36.810	7.340	7.340	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.000	-0.021	32.803	-0.237	-0.237	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.035	0.020	36.231	0.182	0.182	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.030	-0.007	31.678	-0.222	-0.222	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.011	0.005	33.904	0.262	0.262	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.002	-0.002	32.015	0.175	0.175	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.007	0.009	29.978	-0.203	-0.203	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.896	-0.951	27.931	-10.949	-10.949	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.014	0.014	27.202	0.339	0.339	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.122	-0.064	23.915	-0.895	-0.895	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.057	0.032	21.771	0.345	0.345	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.946	-0.958	21.028	-13.632	-13.632	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.015	-0.013	16.425	-0.661	-0.661	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.024	0.002	15.410	0.242	0.242	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.025	-0.010	11.796	0.803	0.803	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.007	0.015	14.516	-0.389	-0.389	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.005	0.004	17.798	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.006	0.006	16.653	-0.476	-0.476	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.947	0.967	19.395	14.667	14.667	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.007	-0.005	21.228	-0.702	-0.702	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.907	-0.949	22.443	-13.209	-13.209	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.004	-0.015	25.647	0.896	0.896	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.007	0.006	27.348	-0.415	-0.415	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.022	-0.014	29.950	0.444	0.444	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.009	0.010	32.223	-0.160	-0.160	0.000	0.000	0.000	0.000
157	A	157	GLU	0	-0.044	-0.072	30.667	0.197	0.197	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.797	-0.883	35.811	-7.868	-7.868	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.823	-0.914	33.805	-9.775	-9.775	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.027	0.009	34.631	0.296	0.296	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.049	0.023	36.350	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.722	0.860	36.244	7.550	7.550	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.841	0.905	33.024	9.071	9.071	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.021	-0.004	37.291	-0.130	-0.130	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.909	0.958	39.476	7.002	7.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.818	-0.886	35.586	-8.691	-8.691	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.061	-0.038	39.746	0.159	0.159	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.001	-0.002	42.130	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.903	-0.942	44.235	-6.464	-6.464	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.040	0.033	41.153	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.048	-0.023	36.853	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.010	-0.003	39.988	0.119	0.119	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.014	-0.012	35.696	-0.259	-0.259	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.788	0.899	40.655	7.316	7.316	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.017	-0.005	41.154	-0.250	-0.250	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.709	-0.824	41.757	-7.754	-7.754	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.789	0.858	32.617	9.164	9.164	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.015	0.011	38.711	-0.206	-0.206	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.056	0.018	39.397	0.173	0.173	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.022	-0.001	37.010	0.073	0.073	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.015	-0.001	37.388	-0.215	-0.215	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.011	-0.004	31.068	-0.158	-0.158	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.007	-0.003	29.913	0.128	0.128	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.836	-0.889	27.582	-11.173	-11.173	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.001	0.002	24.156	0.175	0.175	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.013	0.000	22.972	-0.406	-0.406	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.022	-0.018	19.049	-0.124	-0.124	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.809	-0.902	18.501	-16.763	-16.763	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.049	-0.032	17.055	-1.103	-1.103	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.098	-0.058	14.355	-1.096	-1.096	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.013	0.005	12.611	-0.220	-0.220	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.021	-0.012	9.799	-1.790	-1.790	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.807	-0.931	7.772	-40.468	-40.468	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.002	-0.022	5.408	3.480	3.480	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.025	0.015	8.514	2.866	2.866	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.011	-0.021	10.227	1.885	1.885	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.005	0.005	11.882	1.845	1.845	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.824	0.900	12.619	23.523	23.523	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.939	-0.966	14.378	-16.512	-16.512	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.018	-0.010	16.387	1.313	1.313	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.036	0.021	17.257	1.023	1.023	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.030	-0.015	18.556	1.231	1.231	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.034	-0.022	20.463	1.387	1.387	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.033	0.017	21.237	0.740	0.740	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.024	0.019	22.919	0.617	0.617	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.084	-0.060	24.613	0.966	0.966	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.050	0.030	25.905	0.496	0.496	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.019	26.290	0.499	0.499	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.886	0.935	26.851	11.657	11.657	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.037	-0.024	30.821	0.244	0.244	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.021	-0.002	32.975	0.334	0.334	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.783	0.865	35.136	7.729	7.729	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.019	0.018	31.453	-0.136	-0.136	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.799	0.909	34.278	8.314	8.314	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.898	0.930	32.750	8.468	8.468	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.021	0.005	32.211	0.313	0.313	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.038	-0.020	30.953	-0.292	-0.292	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.002	-0.001	30.060	-0.312	-0.312	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.041	-0.013	30.503	0.086	0.086	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.031	0.017	25.054	0.029	0.029	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.816	0.911	25.129	11.765	11.765	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.032	0.014	19.458	0.084	0.084	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.782	-0.880	20.059	-13.648	-13.648	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.019	0.010	12.890	-0.126	-0.126	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.066	-0.037	15.357	0.163	0.163	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.014	0.002	8.686	-1.279	-1.279	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.008	-0.006	10.484	1.565	1.565	0.000	0.000	0.000	0.000
228	A	228	ILE	0	0.038	0.019	5.407	-2.884	-2.884	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.923	0.978	8.058	24.102	24.102	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.941	-0.981	8.584	-21.331	-21.331	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.009	0.028	9.434	0.356	0.356	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.021	-0.006	10.360	1.487	1.487	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.927	0.960	11.514	14.118	14.118	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.001	-0.010	12.593	1.181	1.181	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.761	-0.855	14.465	-14.284	-14.284	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.023	-0.021	13.591	0.340	0.340	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.781	0.867	16.826	13.516	13.516	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.001	-0.004	20.408	-0.157	-0.157	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.035	-0.018	16.163	-0.134	-0.134	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.026	-0.027	19.411	-0.053	-0.053	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.889	-0.941	18.402	-16.319	-16.319	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.012	0.011	16.579	-0.777	-0.777	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.843	-0.927	15.389	-19.220	-19.220	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.048	-0.018	13.662	-1.791	-1.791	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.016	0.013	11.462	-1.630	-1.630	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.008	-0.020	7.952	-1.613	-1.613	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.824	-0.893	7.467	-34.531	-34.531	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.002	-0.002	9.358	-1.023	-1.023	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.029	0.003	6.947	0.154	0.154	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.751	0.845	5.813	24.725	24.725	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.738	-0.818	8.354	-20.249	-20.249	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.771	0.854	5.589	21.793	21.793	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.007	-0.011	6.109	2.769	2.769	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.028	0.016	6.384	1.973	1.973	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.055	-0.038	9.191	1.866	1.866	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.040	-0.001	8.979	1.273	1.273	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.845	-0.933	9.515	-20.298	-20.298	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.053	-0.009	12.729	1.236	1.236	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.906	0.961	13.951	16.448	16.448	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.867	-0.924	14.383	-15.156	-15.156	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.027	-0.033	16.294	0.744	0.744	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.049	-0.024	18.719	0.757	0.757	0.000	0.000	0.000	0.000
267	A	267	GLN	0	-0.028	-0.027	19.469	0.250	0.250	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.995	-0.981	20.675	-12.230	-12.230	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.814	0.911	22.325	12.156	12.156	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.035	-0.010	25.101	0.350	0.350	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.036	-0.018	23.735	0.351	0.351	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.038	-0.022	25.810	0.074	0.074	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.005	0.006	25.827	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.831	-0.903	28.625	-8.396	-8.396	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.936	-0.970	32.172	-8.253	-8.253	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.909	0.946	33.359	7.960	7.960	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.003	-0.002	34.587	-0.131	-0.131	0.000	0.000	0.000	0.000
278	A	278	PHE	0	-0.027	-0.009	36.367	0.212	0.212	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.852	-0.921	38.462	-7.082	-7.082	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.052	-0.026	37.595	0.125	0.125	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.040	-0.036	40.365	-0.094	-0.094	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.945	-0.975	42.769	-6.263	-6.263	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.055	-0.020	39.721	0.048	0.048	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.024	-0.024	36.744	-0.129	-0.129	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.013	0.012	42.561	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.946	-0.970	46.121	-6.165	-6.165	0.000	0.000	0.000	0.000
287	A	287	THR	0	-0.063	-0.055	40.327	-0.134	-0.134	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.946	-0.968	40.492	-7.112	-7.112	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.020	-0.019	37.036	-0.196	-0.196	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.916	0.966	39.175	7.066	7.066	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.012	-0.007	34.919	0.091	0.091	0.000	0.000	0.000	0.000
292	A	292	ILE	0	0.031	0.014	35.831	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.022	0.004	39.395	0.131	0.131	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.131	-0.077	41.700	0.148	0.148	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.002	0.015	39.341	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.962	-0.978	41.458	-6.583	-6.583	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.047	-0.027	41.756	0.101	0.101	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.026	0.007	36.741	-0.208	-0.208	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.028	0.011	36.480	0.119	0.119	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.003	-0.008	33.803	-0.247	-0.247	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.024	0.011	30.767	0.208	0.208	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.864	0.952	31.115	8.495	8.495	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.005	-0.006	25.165	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.830	0.894	27.525	8.607	8.607	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.050	0.015	25.723	-0.186	-0.186	0.000	0.000	0.000	0.000
306	A	306	PHE	0	0.013	-0.010	21.824	-0.372	-0.372	0.000	0.000	0.000	0.000
307	A	307	ASP	-1	-0.854	-0.909	23.211	-10.485	-10.485	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.022	0.008	22.348	-0.155	-0.155	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.031	-0.020	17.327	-0.658	-0.658	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.040	-0.010	18.595	-0.520	-0.520	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.004	-0.014	19.855	-0.316	-0.316	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.019	0.008	14.099	-0.375	-0.375	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.823	-0.907	12.842	-17.822	-17.822	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.009	0.003	11.356	-0.951	-0.951	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.005	-0.005	9.681	-0.286	-0.286	0.000	0.000	0.000	0.000
316	A	316	PRO	0	-0.026	-0.008	9.250	1.272	1.272	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.036	0.026	12.206	0.411	0.411	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.746	0.855	14.718	17.699	17.699	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.854	0.911	14.863	14.464	14.464	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.053	0.039	16.611	0.029	0.029	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.065	0.006	17.487	0.447	0.447	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.056	-0.017	18.197	0.315	0.315	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.740	-0.830	15.884	-15.800	-15.800	0.000	0.000	0.000	0.000
324	A	324	MET	0	-0.029	-0.006	19.205	0.402	0.402	0.000	0.000	0.000	0.000
325	A	325	ALA	0	0.015	0.007	22.449	0.512	0.512	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.797	-0.893	20.228	-13.119	-13.119	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.023	-0.029	19.871	0.500	0.500	0.000	0.000	0.000	0.000
328	A	328	ALA	0	-0.016	-0.007	24.420	0.363	0.363	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.900	0.950	23.626	12.224	12.224	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.895	0.960	25.806	11.064	11.064	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.841	0.917	29.524	8.002	8.002	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.024	0.019	31.915	0.286	0.286	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.015	-0.001	29.868	0.169	0.169	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.029	-0.004	31.217	-0.128	-0.128	0.000	0.000	0.000	0.000
335	A	335	GLY	0	-0.001	-0.020	27.972	-0.385	-0.385	0.000	0.000	0.000	0.000
336	A	336	ILE	0	-0.023	0.010	24.213	0.311	0.311	0.000	0.000	0.000	0.000
337	A	337	PHE	0	0.064	0.050	27.442	-0.342	-0.342	0.000	0.000	0.000	0.000
338	A	338	HIS	1	0.786	0.858	22.842	11.647	11.647	0.000	0.000	0.000	0.000
339	A	339	THR	0	0.081	0.039	27.071	-0.136	-0.136	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.800	-0.897	22.797	-11.720	-11.720	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.873	-0.935	21.919	-12.766	-12.766	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.069	-0.025	25.903	0.164	0.164	0.000	0.000	0.000	0.000
343	A	343	PRO	0	0.028	0.011	28.320	0.159	0.159	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.006	0.018	29.239	0.136	0.136	0.000	0.000	0.000	0.000
345	A	345	TYR	0	-0.038	-0.042	27.162	0.080	0.080	0.000	0.000	0.000	0.000
346	A	346	GLY	0	-0.028	0.010	32.034	0.111	0.111	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.038	0.001	34.024	0.222	0.222	0.000	0.000	0.000	0.000
348	A	348	THR	0	0.043	0.005	35.321	-0.142	-0.142	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.851	-0.955	33.092	-8.844	-8.844	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.956	-0.990	36.620	-7.418	-7.418	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.745	-0.826	38.183	-7.473	-7.473	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.006	0.007	32.626	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	353	ARG	1	0.890	0.940	35.686	7.124	7.124	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.038	0.021	37.558	0.073	0.073	0.000	0.000	0.000	0.000
355	A	355	LEU	0	0.014	0.002	33.836	0.064	0.064	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.779	0.877	30.041	9.168	9.168	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.934	-0.956	35.883	-7.023	-7.023	0.000	0.000	0.000	0.000
358	A	358	ALA	0	0.001	0.003	39.502	0.058	0.058	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.057	-0.020	34.450	0.045	0.045	0.000	0.000	0.000	0.000
360	A	360	GLY	0	-0.028	-0.007	36.933	-0.050	-0.050	0.000	0.000	0.000	0.000
361	A	361	ALA	0	-0.069	-0.045	32.377	-0.128	-0.128	0.000	0.000	0.000	0.000
362	A	362	SER	0	-0.017	-0.031	32.724	0.161	0.161	0.000	0.000	0.000	0.000
363	A	363	GLN	0	-0.029	-0.031	31.438	-0.063	-0.063	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.039	0.026	28.564	-0.178	-0.178	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.864	-0.920	27.341	-9.253	-9.253	0.000	0.000	0.000	0.000
366	A	366	ALA	0	0.051	0.047	26.119	0.119	0.119	0.000	0.000	0.000	0.000
367	A	367	VAL	0	0.006	-0.009	28.078	0.202	0.202	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.035	-0.020	26.280	-0.325	-0.325	0.000	0.000	0.000	0.000
369	A	369	MET	0	0.002	0.010	29.411	0.311	0.311	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.030	-0.018	31.344	-0.286	-0.286	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.036	0.029	33.590	0.233	0.233	0.000	0.000	0.000	0.000
372	A	372	HIS	0	-0.013	-0.011	35.648	-0.100	-0.100	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.830	-0.906	38.163	-7.096	-7.096	0.000	0.000	0.000	0.000
374	A	374	ARG	1	0.878	0.914	39.507	6.960	6.960	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.026	-0.020	40.115	-0.085	-0.085	0.000	0.000	0.000	0.000
376	A	376	THR	0	0.012	0.001	36.338	-0.115	-0.115	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.048	0.023	35.211	-0.233	-0.233	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.746	-0.834	34.578	-7.604	-7.604	0.000	0.000	0.000	0.000
379	A	379	ASN	0	-0.022	-0.023	34.625	-0.042	-0.042	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.060	0.035	31.172	-0.218	-0.218	0.000	0.000	0.000	0.000
381	A	381	LEU	0	0.009	0.005	29.945	-0.347	-0.347	0.000	0.000	0.000	0.000
382	A	382	ARG	1	0.841	0.906	30.446	7.631	7.631	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.828	-0.892	27.505	-10.039	-10.039	0.000	0.000	0.000	0.000
384	A	384	VAL	0	-0.021	-0.006	25.816	-0.408	-0.408	0.000	0.000	0.000	0.000
385	A	385	ILE	0	-0.003	0.013	25.811	-0.299	-0.299	0.000	0.000	0.000	0.000
386	A	386	ARG	1	0.823	0.901	25.160	10.265	10.265	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.836	0.907	16.384	13.837	13.837	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.015	0.008	21.586	-0.457	-0.457	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.865	-0.953	22.574	-10.612	-10.612	0.000	0.000	0.000	0.000
390	A	390	MET	0	-0.047	-0.005	19.390	-0.430	-0.430	0.000	0.000	0.000	0.000
391	A	391	ALA	0	-0.025	-0.011	18.198	-0.573	-0.573	0.000	0.000	0.000	0.000
392	A	392	ILE	0	0.004	0.008	18.534	-0.439	-0.439	0.000	0.000	0.000	0.000
393	A	393	GLN	0	0.004	-0.001	19.618	-0.277	-0.277	0.000	0.000	0.000	0.000
394	A	394	GLY	0	0.010	0.025	15.525	-0.526	-0.526	0.000	0.000	0.000	0.000
395	A	395	VAL	0	-0.038	-0.028	11.150	0.222	0.222	0.000	0.000	0.000	0.000
396	A	396	PRO	0	-0.014	0.001	14.604	0.263	0.263	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.882	-0.950	15.626	-14.283	-14.283	0.000	0.000	0.000	0.000
398	A	398	GLU	-1	-0.881	-0.928	15.584	-15.000	-15.000	0.000	0.000	0.000	0.000
399	A	399	THR	0	-0.031	-0.036	17.447	-0.590	-0.590	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.714	0.800	14.285	17.427	17.427	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.953	0.996	18.216	13.375	13.375	0.000	0.000	0.000	0.000
402	A	402	ALA	0	0.081	0.033	16.807	-0.676	-0.676	0.000	0.000	0.000	0.000
403	A	403	LEU	0	-0.077	-0.035	17.321	1.252	1.252	0.000	0.000	0.000	0.000
404	A	404	PRO	0	-0.016	-0.019	19.105	-0.158	-0.158	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.837	-0.917	15.419	-18.721	-18.721	0.000	0.000	0.000	0.000
406	A	406	GLY	0	0.034	0.005	12.436	0.018	0.018	0.000	0.000	0.000	0.000
407	A	407	ASN	0	-0.009	0.004	12.807	-2.359	-2.359	0.000	0.000	0.000	0.000
408	A	408	THR	0	0.041	0.021	12.712	0.786	0.786	0.000	0.000	0.000	0.000
409	A	409	GLN	0	-0.080	-0.046	15.332	0.486	0.486	0.000	0.000	0.000	0.000
410	A	410	TYR	0	0.049	0.035	18.237	0.184	0.184	0.000	0.000	0.000	0.000
411	A	411	LEU	0	-0.050	-0.007	19.667	0.528	0.528	0.000	0.000	0.000	0.000
412	A	412	ARG	1	0.884	0.943	22.147	12.707	12.707	0.000	0.000	0.000	0.000
413	A	413	PRO	0	0.081	0.028	21.627	-0.555	-0.555	0.000	0.000	0.000	0.000
414	A	414	LEU	0	0.034	0.044	18.385	-0.014	-0.014	0.000	0.000	0.000	0.000
415	A	415	PRO	0	-0.019	-0.005	21.468	0.579	0.579	0.000	0.000	0.000	0.000
416	A	416	THR	0	-0.011	0.001	24.404	-0.067	-0.067	0.000	0.000	0.000	0.000
417	A	417	SER	0	0.002	-0.006	26.774	-0.050	-0.050	0.000	0.000	0.000	0.000
418	A	418	SER	0	0.043	0.033	27.579	0.237	0.237	0.000	0.000	0.000	0.000
419	A	419	ARG	1	0.858	0.923	29.830	8.608	8.608	0.000	0.000	0.000	0.000
420	A	420	MET	0	0.019	0.002	33.044	-0.072	-0.072	0.000	0.000	0.000	0.000
421	A	421	TYR	0	-0.029	0.008	35.746	0.087	0.087	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.066	0.018	39.298	-0.083	-0.083	0.000	0.000	0.000	0.000
423	A	423	GLU	-1	-0.810	-0.892	41.551	-7.116	-7.116	0.000	0.000	0.000	0.000
424	A	424	THR	0	-0.031	-0.038	43.165	0.023	0.023	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.904	-0.942	46.608	-6.513	-6.513	0.000	0.000	0.000	0.000
426	A	426	ILE	0	-0.058	-0.018	43.575	0.084	0.084	0.000	0.000	0.000	0.000
427	A	427	PRO	0	-0.053	-0.028	46.653	-0.053	-0.053	0.000	0.000	0.000	0.000
428	A	428	LEU	0	-0.002	0.008	44.487	-0.126	-0.126	0.000	0.000	0.000	0.000
429	A	429	PHE	0	0.000	-0.003	43.720	0.156	0.156	0.000	0.000	0.000	0.000
430	A	430	ARG	1	0.839	0.904	43.938	6.450	6.450	0.000	0.000	0.000	0.000
431	A	431	ILE	0	-0.035	-0.016	39.625	0.082	0.082	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.844	-0.904	43.829	-6.529	-6.529	0.000	0.000	0.000	0.000
433	A	433	ASP	-1	-0.871	-0.935	43.721	-7.607	-7.607	0.000	0.000	0.000	0.000
434	A	434	ASP	-1	-0.900	-0.955	44.806	-6.706	-6.706	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.063	-0.034	46.004	0.033	0.033	0.000	0.000	0.000	0.000
436	A	436	LEU	0	0.002	0.013	38.610	-0.142	-0.142	0.000	0.000	0.000	0.000
437	A	437	GLU	-1	-0.871	-0.960	41.267	-7.599	-7.599	0.000	0.000	0.000	0.000
438	A	438	GLY	0	-0.053	-0.019	43.113	0.018	0.018	0.000	0.000	0.000	0.000
439	A	439	ILE	0	0.016	0.011	38.550	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	ARG	1	0.929	0.967	35.696	8.518	8.518	0.000	0.000	0.000	0.000
441	A	441	ARG	1	0.824	0.896	38.522	7.137	7.137	0.000	0.000	0.000	0.000
442	A	442	ASN	0	-0.059	-0.013	40.570	0.116	0.116	0.000	0.000	0.000	0.000
443	A	443	LEU	0	-0.009	0.006	34.266	-0.039	-0.039	0.000	0.000	0.000	0.000
444	A	444	PRO	0	-0.007	-0.004	35.020	0.076	0.076	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.826	-0.884	34.557	-8.640	-8.640	0.000	0.000	0.000	0.000
446	A	446	LEU	0	0.035	-0.002	28.088	-0.118	-0.118	0.000	0.000	0.000	0.000
447	A	447	PRO	0	-0.008	-0.015	29.627	0.203	0.203	0.000	0.000	0.000	0.000
448	A	448	SER	0	-0.045	-0.052	28.475	0.051	0.051	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.832	-0.895	30.574	-9.719	-9.719	0.000	0.000	0.000	0.000
450	A	450	LYS	1	0.881	0.941	33.673	8.538	8.538	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.886	0.949	28.305	11.227	11.227	0.000	0.000	0.000	0.000
452	A	452	GLU	-1	-0.840	-0.904	34.190	-8.881	-8.881	0.000	0.000	0.000	0.000
453	A	453	ARG	1	0.820	0.889	36.099	8.133	8.133	0.000	0.000	0.000	0.000
454	A	454	ILE	0	-0.005	-0.001	38.288	0.259	0.259	0.000	0.000	0.000	0.000
455	A	455	MET	0	-0.060	-0.025	35.732	0.075	0.075	0.000	0.000	0.000	0.000
456	A	456	ARG	1	0.782	0.885	37.542	8.446	8.446	0.000	0.000	0.000	0.000
457	A	457	ASP	-1	-0.887	-0.946	41.574	-7.273	-7.273	0.000	0.000	0.000	0.000
458	A	458	TYR	0	-0.058	-0.046	43.557	0.250	0.250	0.000	0.000	0.000	0.000
459	A	459	GLY	0	-0.001	0.017	44.058	0.108	0.108	0.000	0.000	0.000	0.000
460	A	460	LEU	0	-0.053	-0.010	41.127	-0.011	-0.011	0.000	0.000	0.000	0.000
461	A	461	SER	0	0.024	-0.002	38.942	-0.144	-0.144	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.854	-0.957	32.689	-9.936	-9.936	0.000	0.000	0.000	0.000
463	A	463	ASP	-1	-0.847	-0.903	35.111	-8.901	-8.901	0.000	0.000	0.000	0.000
464	A	464	LEU	0	0.009	0.005	36.107	-0.013	-0.013	0.000	0.000	0.000	0.000
465	A	465	ALA	0	0.046	0.034	36.940	0.056	0.056	0.000	0.000	0.000	0.000
466	A	466	SER	0	-0.016	0.000	31.879	-0.115	-0.115	0.000	0.000	0.000	0.000
467	A	467	GLN	0	-0.053	-0.043	33.584	-0.262	-0.262	0.000	0.000	0.000	0.000
468	A	468	LEU	0	-0.011	-0.004	36.329	0.031	0.031	0.000	0.000	0.000	0.000
469	A	469	VAL	0	0.014	0.008	32.794	0.017	0.017	0.000	0.000	0.000	0.000
470	A	470	LYS	1	0.853	0.926	29.267	10.441	10.441	0.000	0.000	0.000	0.000
471	A	471	ARG	1	0.749	0.840	33.633	7.900	7.900	0.000	0.000	0.000	0.000
472	A	472	ASN	0	-0.016	0.004	36.531	0.058	0.058	0.000	0.000	0.000	0.000
473	A	473	LEU	0	-0.006	0.004	37.907	0.161	0.161	0.000	0.000	0.000	0.000
474	A	474	VAL	0	0.018	0.020	37.969	0.109	0.109	0.000	0.000	0.000	0.000
475	A	475	ASP	-1	-0.791	-0.880	40.764	-7.780	-7.780	0.000	0.000	0.000	0.000
476	A	476	GLU	-1	-0.862	-0.954	42.239	-7.509	-7.509	0.000	0.000	0.000	0.000
477	A	477	PHE	0	-0.039	-0.023	43.705	0.163	0.163	0.000	0.000	0.000	0.000
478	A	478	GLU	-1	-0.809	-0.878	43.885	-7.216	-7.216	0.000	0.000	0.000	0.000
479	A	479	ALA	0	0.003	0.015	47.107	0.179	0.179	0.000	0.000	0.000	0.000
480	A	480	LEU	0	-0.081	-0.045	49.166	0.190	0.190	0.000	0.000	0.000	0.000
481	A	481	THR	0	0.019	-0.019	49.500	0.050	0.050	0.000	0.000	0.000	0.000
482	A	482	GLU	-1	-0.933	-0.942	51.729	-5.625	-5.625	0.000	0.000	0.000	0.000
483	A	483	PHE	0	-0.060	-0.041	54.366	0.126	0.126	0.000	0.000	0.000	0.000
484	A	484	ARG	1	0.840	0.911	52.701	6.055	6.055	0.000	0.000	0.000	0.000
485	A	485	VAL	0	0.028	0.019	53.865	-0.067	-0.067	0.000	0.000	0.000	0.000
486	A	486	ASP	-1	-0.782	-0.874	50.400	-6.521	-6.521	0.000	0.000	0.000	0.000
487	A	487	THR	0	0.021	0.010	46.558	0.023	0.023	0.000	0.000	0.000	0.000
488	A	488	THR	0	0.006	-0.024	46.004	-0.185	-0.185	0.000	0.000	0.000	0.000
489	A	489	VAL	0	-0.042	-0.011	47.002	-0.097	-0.097	0.000	0.000	0.000	0.000
490	A	490	ILE	0	-0.021	0.008	47.581	-0.039	-0.039	0.000	0.000	0.000	0.000
491	A	491	ALA	0	0.064	0.033	43.140	-0.092	-0.092	0.000	0.000	0.000	0.000
492	A	492	SER	0	-0.034	-0.032	44.068	-0.084	-0.084	0.000	0.000	0.000	0.000
493	A	493	LEU	0	-0.019	-0.009	45.204	-0.052	-0.052	0.000	0.000	0.000	0.000
494	A	494	LEU	0	0.041	0.024	44.059	0.003	0.003	0.000	0.000	0.000	0.000
495	A	495	ALA	0	0.014	0.007	40.071	-0.161	-0.161	0.000	0.000	0.000	0.000
496	A	496	TYR	0	-0.088	-0.071	39.176	-0.083	-0.083	0.000	0.000	0.000	0.000
497	A	497	THR	0	0.051	0.023	42.727	-0.035	-0.035	0.000	0.000	0.000	0.000
498	A	498	LEU	0	0.027	0.014	44.172	0.034	0.034	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.849	0.945	35.722	8.446	8.446	0.000	0.000	0.000	0.000
500	A	500	GLU	-1	-0.897	-0.950	42.375	-6.990	-6.990	0.000	0.000	0.000	0.000
501	A	501	LEU	0	-0.011	0.010	44.745	0.095	0.095	0.000	0.000	0.000	0.000
502	A	502	ARG	1	0.848	0.922	39.480	7.940	7.940	0.000	0.000	0.000	0.000
503	A	503	ARG	0	-0.008	0.017	43.560	-0.227	-0.227	0.000	0.000	0.000	0.000

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