FMO DATABASE

FMODB ID: QLNQY

Calculation Name: 2D6F-A-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: A

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	434
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7283469.648655
FMO2-HF: Nuclear repulsion	7111990.811564
FMO2-HF: Total energy	-171478.83709
FMO2-MP2: Total energy	-171967.647858

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-348.754	-357.017	49.364	-24.358	-16.74	-0.228

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.715 / q_NPA : 0.825

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	4	GLN	0	0.030	0.015	3.509	8.594	10.249	-0.006	-0.643	-1.006	0.002
17	A	18	VAL	0	0.009	-0.005	4.413	0.316	0.352	-0.001	-0.005	-0.029	0.000
36	A	37	ASP	-1	-0.804	-0.919	1.788	-121.612	-127.186	19.473	-8.348	-5.551	-0.091
37	A	38	ARG	1	0.776	0.906	2.857	45.534	46.254	0.033	-0.289	-0.464	-0.001
38	A	39	ALA	0	0.021	0.001	2.059	-27.409	-26.107	3.612	-2.711	-2.202	-0.033
39	A	40	ASP	-1	-0.832	-0.903	1.578	-100.957	-107.718	26.247	-12.217	-7.269	-0.104
40	A	41	ASP	-1	-0.978	-0.970	3.817	-22.536	-22.177	0.006	-0.145	-0.219	-0.001
4	A	5	GLY	0	-0.006	-0.010	6.354	2.595	2.595	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.860	0.872	10.129	21.031	21.031	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.002	0.012	8.476	0.909	0.909	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.873	0.901	5.620	32.271	32.271	0.000	0.000	0.000	0.000
8	A	9	LYS	0	0.010	0.031	8.140	1.339	1.339	0.000	0.000	0.000	0.000
9	A	10	PHE	0	-0.003	-0.007	11.734	1.702	1.702	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.023	0.033	7.079	0.967	0.967	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.839	-0.917	9.065	-27.513	-27.513	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.073	-0.050	11.898	1.864	1.864	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.006	0.007	14.471	1.355	1.355	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.068	-0.028	13.772	0.609	0.609	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.070	-0.039	10.802	0.861	0.861	0.000	0.000	0.000	0.000
16	A	17	ASP	0	-0.031	-0.010	8.305	-2.490	-2.490	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.012	-0.002	7.626	1.884	1.884	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.732	-0.857	10.998	-21.718	-21.718	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.022	0.025	13.079	-1.103	-1.103	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.008	-0.020	13.523	0.350	0.350	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.065	0.038	16.331	0.205	0.205	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.041	-0.025	14.716	-0.433	-0.433	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.799	-0.868	18.056	-12.407	-12.407	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.807	0.883	18.765	15.035	15.035	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.045	-0.022	22.387	0.528	0.528	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.925	-0.961	24.328	-12.487	-12.487	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.035	-0.008	21.949	0.192	0.192	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.021	-0.018	21.748	-0.343	-0.343	0.000	0.000	0.000	0.000
30	A	31	TYR	0	0.006	-0.002	17.907	0.126	0.126	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.891	-0.946	18.733	-13.837	-13.837	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.002	-0.019	16.093	0.346	0.346	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.039	-0.001	11.335	0.173	0.173	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.006	0.007	7.536	-0.864	-0.864	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.005	0.002	7.965	-0.633	-0.633	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.036	-0.008	6.946	4.006	4.006	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.823	-0.924	7.888	-27.521	-27.521	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.734	-0.828	9.166	-27.464	-27.464	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.850	0.917	10.131	20.437	20.437	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.063	-0.029	11.118	2.805	2.805	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.011	0.007	8.927	-3.836	-3.836	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.005	-0.003	7.771	2.874	2.874	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.013	0.010	9.787	-1.037	-1.037	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.876	0.955	12.582	20.785	20.785	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.019	0.009	14.476	0.564	0.564	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.895	-0.945	18.063	-12.686	-12.686	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.031	-0.017	20.845	-0.346	-0.346	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.013	0.006	18.674	0.333	0.333	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.062	-0.032	17.719	-0.688	-0.688	0.000	0.000	0.000	0.000
55	A	56	ASN	0	0.016	0.002	12.433	0.462	0.462	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.024	-0.008	14.255	0.697	0.697	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.018	0.015	12.449	-1.686	-1.686	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.006	-0.007	13.160	1.588	1.588	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.806	-0.898	13.816	-20.277	-20.277	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.018	-0.012	11.953	0.976	0.976	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.093	-0.049	15.888	0.500	0.500	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.842	-0.901	18.614	-14.573	-14.573	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.001	0.011	16.914	0.498	0.498	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.848	0.915	19.001	13.206	13.206	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.006	0.006	12.975	-0.071	-0.071	0.000	0.000	0.000	0.000
66	A	67	GLU	0	-0.086	-0.063	17.280	0.688	0.688	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.008	-0.005	15.542	-0.631	-0.631	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.032	-0.006	17.826	0.863	0.863	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.943	-0.977	17.765	-14.917	-14.917	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.716	0.851	13.115	20.346	20.346	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.041	0.022	13.409	0.856	0.856	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.027	0.000	14.468	-0.124	-0.124	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.792	-0.875	14.764	-20.619	-20.619	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.007	0.015	16.036	1.207	1.207	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.812	0.879	14.927	18.557	18.557	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.021	-0.019	19.906	0.666	0.666	0.000	0.000	0.000	0.000
77	A	78	GLU	0	-0.008	-0.013	20.327	0.654	0.654	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.054	0.021	22.578	-0.553	-0.553	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.055	-0.007	23.964	0.498	0.498	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.006	0.000	27.118	-0.110	-0.110	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.038	0.006	29.452	0.345	0.345	0.000	0.000	0.000	0.000
82	A	83	GLU	0	0.078	0.012	30.589	-0.279	-0.279	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.038	-0.001	33.353	0.115	0.115	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.015	-0.006	35.287	0.203	0.203	0.000	0.000	0.000	0.000
85	A	86	GLU	0	-0.028	-0.028	37.861	-0.184	-0.184	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.883	-0.923	40.494	-7.078	-7.078	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.028	-0.021	43.733	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.944	-0.963	46.148	-6.275	-6.275	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.039	-0.002	41.702	0.045	0.045	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.010	-0.006	42.320	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.815	-0.898	39.753	-8.090	-8.090	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.041	-0.022	35.294	0.021	0.021	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.042	-0.038	33.535	-0.316	-0.316	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.031	-0.021	28.925	-0.060	-0.060	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.018	0.005	27.806	-0.321	-0.321	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.042	-0.024	22.713	-0.186	-0.186	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.039	0.011	23.465	0.094	0.094	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.025	0.012	19.805	-0.462	-0.462	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.066	-0.007	19.540	-0.627	-0.627	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.048	-0.014	19.049	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.018	-0.015	21.363	-0.087	-0.087	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.047	0.019	23.231	0.548	0.548	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.020	-0.002	18.950	-0.265	-0.265	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.004	0.003	19.197	0.712	0.712	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.014	-0.002	16.474	-1.040	-1.040	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.770	-0.861	14.835	-18.449	-18.449	0.000	0.000	0.000	0.000
107	A	108	TYR	0	0.007	-0.015	15.599	-1.216	-1.216	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.903	0.953	16.292	16.568	16.568	0.000	0.000	0.000	0.000
109	A	110	THR	0	0.026	0.002	10.273	-0.983	-0.983	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.093	-0.059	12.240	-0.821	-0.821	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.004	0.017	10.454	-0.689	-0.689	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.006	-0.003	12.460	1.573	1.573	0.000	0.000	0.000	0.000
113	A	114	HIS	0	-0.015	-0.018	10.477	-1.719	-1.719	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.022	0.003	14.868	1.263	1.263	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.024	-0.004	17.930	-0.131	-0.131	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.004	0.002	21.096	0.428	0.428	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.032	0.001	23.448	0.075	0.075	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.052	0.030	25.922	0.013	0.013	0.000	0.000	0.000	0.000
119	A	120	ASP	0	0.015	0.004	28.771	0.136	0.136	0.000	0.000	0.000	0.000
120	A	121	ASP	0	-0.028	-0.022	23.100	0.094	0.094	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.017	0.013	26.396	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.056	0.033	28.310	0.063	0.063	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.839	0.905	26.797	11.414	11.414	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.054	-0.022	26.345	0.021	0.021	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.018	0.006	28.456	0.132	0.132	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.025	0.015	31.917	0.164	0.164	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.772	-0.885	34.728	-9.062	-9.062	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.042	-0.029	32.027	0.149	0.149	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.041	-0.017	36.114	0.086	0.086	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.907	-0.937	38.388	-7.516	-7.516	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.156	-0.080	37.522	0.158	0.158	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.018	-0.009	38.321	0.152	0.152	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.030	-0.006	38.393	-0.264	-0.264	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.015	-0.005	31.881	-0.133	-0.133	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.804	0.888	33.474	8.089	8.089	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.023	0.009	29.454	-0.082	-0.082	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.841	0.899	27.333	10.170	10.170	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.000	-0.021	22.631	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.040	-0.002	23.850	-0.244	-0.244	0.000	0.000	0.000	0.000
140	A	141	PHE	0	0.014	0.002	21.681	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.062	-0.033	16.512	-0.560	-0.560	0.000	0.000	0.000	0.000
142	A	143	ILE	0	0.033	0.014	17.660	-0.729	-0.729	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.013	0.001	12.994	0.452	0.452	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.037	-0.029	17.630	0.645	0.645	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.866	-0.957	16.180	-16.408	-16.408	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.054	-0.020	14.812	0.394	0.394	0.000	0.000	0.000	0.000
147	A	148	MET	0	-0.020	0.003	19.030	0.093	0.093	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.854	0.922	22.190	13.102	13.102	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.060	0.015	25.091	0.012	0.012	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.769	-0.876	25.026	-12.175	-12.175	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.002	-0.002	20.795	-0.159	-0.159	0.000	0.000	0.000	0.000
152	A	153	TRP	0	0.038	0.024	26.001	0.191	0.191	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.035	0.023	29.048	0.228	0.228	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.850	-0.918	26.525	-10.381	-10.381	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.059	-0.049	27.168	-0.064	-0.064	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.013	0.000	29.184	0.202	0.202	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.787	0.878	31.074	9.832	9.832	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.052	-0.024	28.945	0.153	0.153	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.002	-0.006	31.089	0.106	0.106	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.017	0.004	33.617	0.267	0.267	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.008	0.006	34.921	0.225	0.225	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.738	-0.827	32.623	-9.485	-9.485	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.040	-0.007	35.876	0.158	0.158	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.920	0.966	38.851	7.726	7.726	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.988	-0.989	36.628	-8.318	-8.318	0.000	0.000	0.000	0.000
166	A	167	GLY	0	-0.020	-0.005	39.812	0.011	0.011	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.004	-0.009	38.334	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.807	-0.903	40.328	-7.257	-7.257	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.038	0.012	39.282	0.142	0.142	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.047	-0.019	33.163	-0.166	-0.166	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.009	-0.002	30.552	0.030	0.030	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.007	-0.001	27.786	-0.274	-0.274	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.002	0.005	25.252	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	HIS	0	0.016	-0.002	24.054	-0.381	-0.381	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.074	0.023	21.313	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.024	-0.013	22.300	0.279	0.279	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.859	-0.922	21.622	-13.104	-13.104	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.045	0.014	23.994	0.542	0.542	0.000	0.000	0.000	0.000
179	A	180	MET	0	-0.039	0.003	25.940	0.425	0.425	0.000	0.000	0.000	0.000
180	A	181	HIS	0	0.017	0.013	27.830	0.163	0.163	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.013	0.013	28.526	0.321	0.321	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.024	-0.005	26.769	0.268	0.268	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.003	-0.004	29.904	0.318	0.318	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.007	0.010	32.859	0.307	0.307	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.046	0.009	31.992	0.230	0.230	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.011	-0.014	31.478	0.184	0.184	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.047	-0.038	34.876	0.255	0.255	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.019	0.001	36.773	0.232	0.232	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.047	0.003	32.330	0.109	0.109	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.009	-0.004	36.028	0.081	0.081	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.850	0.952	39.396	7.417	7.417	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.046	-0.055	39.797	-0.208	-0.208	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.025	0.045	42.678	0.034	0.034	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.010	-0.017	40.001	0.088	0.088	0.000	0.000	0.000	0.000
195	A	196	PRO	0	-0.016	0.014	39.352	-0.111	-0.111	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.000	0.006	34.590	-0.189	-0.189	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.013	-0.006	33.953	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	199	PHE	0	0.012	-0.003	28.639	-0.334	-0.334	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.029	-0.012	28.798	0.093	0.093	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.064	0.010	25.709	-0.420	-0.420	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.022	-0.004	23.769	0.363	0.363	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.014	-0.002	23.673	-0.770	-0.770	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.730	0.857	22.862	11.955	11.955	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.060	0.039	18.409	0.500	0.500	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.050	0.008	20.768	0.195	0.195	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.894	-0.942	18.818	-16.354	-16.354	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.895	0.943	18.783	15.920	15.920	0.000	0.000	0.000	0.000
208	A	209	PRO	0	0.047	0.010	23.095	0.366	0.366	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.005	0.011	26.305	0.265	0.265	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.015	-0.023	24.632	0.291	0.291	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.770	-0.889	26.624	-11.350	-11.350	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.014	0.006	25.191	0.297	0.297	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.004	0.014	27.356	0.289	0.289	0.000	0.000	0.000	0.000
214	A	215	LEU	0	0.059	0.019	29.994	0.159	0.159	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.044	0.006	28.588	0.629	0.629	0.000	0.000	0.000	0.000
216	A	217	ILE	0	0.015	0.028	29.142	0.223	0.223	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.000	-0.023	31.471	0.492	0.492	0.000	0.000	0.000	0.000
218	A	219	CYS	0	-0.041	-0.001	34.830	0.369	0.369	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.001	-0.032	32.821	0.232	0.232	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.021	0.007	33.961	0.143	0.143	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.916	0.971	36.434	7.764	7.764	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.021	-0.002	37.551	0.216	0.216	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.018	0.005	36.805	0.173	0.173	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.002	-0.018	38.934	0.182	0.182	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.065	-0.038	42.031	0.262	0.262	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.812	-0.922	44.051	-6.640	-6.640	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.051	-0.031	42.536	0.086	0.086	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.005	0.011	42.381	-0.227	-0.227	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.743	-0.860	41.469	-7.101	-7.101	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.004	0.009	35.249	-0.169	-0.169	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.024	-0.013	36.321	0.073	0.073	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.021	-0.003	31.664	-0.304	-0.304	0.000	0.000	0.000	0.000
233	A	234	CYS	0	-0.043	0.008	33.280	0.320	0.320	0.000	0.000	0.000	0.000
234	A	235	MET	0	-0.024	0.009	27.921	-0.456	-0.456	0.000	0.000	0.000	0.000
235	A	236	HIS	1	0.806	0.868	32.029	10.005	10.005	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.016	0.008	34.242	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.034	-0.051	36.890	0.046	0.046	0.000	0.000	0.000	0.000
238	A	239	MET	0	-0.066	-0.057	33.962	-0.347	-0.347	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.840	-0.881	34.296	-8.443	-8.443	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.858	-0.918	32.794	-9.954	-9.954	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.031	-0.010	35.703	0.117	0.117	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.046	0.019	38.506	0.132	0.132	0.000	0.000	0.000	0.000
243	A	244	CYS	0	-0.068	-0.021	35.033	-0.312	-0.312	0.000	0.000	0.000	0.000
244	A	245	HIS	0	-0.002	-0.003	36.889	0.248	0.248	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.023	0.015	36.860	-0.282	-0.282	0.000	0.000	0.000	0.000
246	A	247	HIS	0	0.030	0.017	35.268	0.446	0.446	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.880	0.921	37.667	6.925	6.925	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.045	0.015	35.900	-0.056	-0.056	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.005	0.011	35.858	-0.194	-0.194	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.721	0.857	38.267	7.341	7.341	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.007	0.006	34.079	0.040	0.040	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.874	0.907	32.124	9.231	9.231	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.835	0.932	23.697	12.455	12.455	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.005	0.006	29.974	-0.126	-0.126	0.000	0.000	0.000	0.000
255	A	256	HIS	0	0.005	0.011	29.252	-0.108	-0.108	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.058	0.040	24.190	-0.036	-0.036	0.000	0.000	0.000	0.000
257	A	258	SER	0	0.009	0.000	24.914	-0.264	-0.264	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.896	0.932	26.068	8.997	8.997	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.861	0.926	28.751	10.410	10.410	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.761	-0.846	30.170	-9.218	-9.218	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.070	-0.050	28.023	0.328	0.328	0.000	0.000	0.000	0.000
262	A	263	PHE	0	0.004	0.008	28.061	0.065	0.065	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.852	0.920	32.959	8.849	8.849	0.000	0.000	0.000	0.000
264	A	265	SER	0	0.053	0.006	36.442	-0.083	-0.083	0.000	0.000	0.000	0.000
265	A	266	MET	0	-0.036	-0.009	37.354	0.049	0.049	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.053	-0.019	40.292	0.250	0.250	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.030	-0.002	42.619	0.147	0.147	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.027	-0.008	43.084	-0.080	-0.080	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.018	-0.010	40.448	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.029	0.024	41.745	0.178	0.178	0.000	0.000	0.000	0.000
271	A	272	ALA	0	0.007	0.005	42.380	0.188	0.188	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.841	-0.897	41.689	-7.260	-7.260	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.001	-0.010	38.927	0.166	0.166	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.031	0.010	39.859	-0.120	-0.120	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.034	0.007	37.342	0.097	0.097	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.828	-0.910	39.764	-7.474	-7.474	0.000	0.000	0.000	0.000
277	A	278	GLY	0	-0.079	-0.041	42.999	0.201	0.201	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.010	-0.008	42.476	-0.184	-0.184	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.836	0.903	44.753	6.800	6.800	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.031	-0.009	45.982	0.082	0.082	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.052	-0.014	44.653	0.117	0.117	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.867	-0.932	46.661	-6.360	-6.360	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.861	-0.950	48.446	-6.234	-6.234	0.000	0.000	0.000	0.000
284	A	285	ASN	0	-0.135	-0.067	50.008	0.181	0.181	0.000	0.000	0.000	0.000
285	A	286	TYR	0	-0.010	0.002	46.038	-0.097	-0.097	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.870	0.908	43.004	7.260	7.260	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.835	0.927	46.587	6.203	6.203	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.834	0.901	43.152	7.127	7.127	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.019	0.009	47.606	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.058	-0.023	49.165	0.070	0.070	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.784	-0.857	45.226	-6.864	-6.864	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.902	-0.950	47.170	-6.502	-6.502	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.062	-0.037	40.069	-0.110	-0.110	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.932	-0.961	43.466	-6.825	-6.825	0.000	0.000	0.000	0.000
295	A	296	LEU	0	-0.021	-0.025	36.034	-0.178	-0.178	0.000	0.000	0.000	0.000
296	A	297	SER	0	-0.031	-0.007	40.076	0.121	0.121	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.794	-0.920	35.039	-8.673	-8.673	0.000	0.000	0.000	0.000
298	A	299	ARG	1	0.916	0.976	35.063	7.385	7.385	0.000	0.000	0.000	0.000
299	A	300	VAL	0	-0.022	-0.025	32.588	0.123	0.123	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.875	-0.925	34.488	-8.397	-8.397	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.904	-0.985	29.127	-10.616	-10.616	0.000	0.000	0.000	0.000
302	A	303	ARG	0	-0.052	-0.013	30.964	-0.457	-0.457	0.000	0.000	0.000	0.000
303	A	304	VAL	0	0.010	-0.002	32.755	0.339	0.339	0.000	0.000	0.000	0.000
304	A	305	ALA	0	-0.044	-0.019	32.635	-0.321	-0.321	0.000	0.000	0.000	0.000
305	A	306	PHE	0	-0.010	-0.003	30.844	0.273	0.273	0.000	0.000	0.000	0.000
306	A	307	ILE	0	-0.018	-0.012	32.463	-0.249	-0.249	0.000	0.000	0.000	0.000
307	A	308	LYS	1	0.852	0.928	32.867	9.217	9.217	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.018	0.005	35.241	0.042	0.042	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.000	-0.010	34.591	-0.058	-0.058	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.022	-0.028	38.691	0.119	0.119	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.021	0.012	39.781	-0.120	-0.120	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.045	-0.002	36.884	-0.093	-0.093	0.000	0.000	0.000	0.000
313	A	314	SER	0	0.005	-0.025	38.287	0.244	0.244	0.000	0.000	0.000	0.000
314	A	315	PRO	0	0.006	-0.011	39.458	-0.144	-0.144	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.829	-0.894	38.505	-7.634	-7.634	0.000	0.000	0.000	0.000
316	A	317	ILE	0	-0.026	-0.007	34.161	-0.151	-0.151	0.000	0.000	0.000	0.000
317	A	318	ILE	0	-0.015	-0.016	36.522	-0.156	-0.156	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.906	0.926	39.118	7.406	7.406	0.000	0.000	0.000	0.000
319	A	320	TRP	0	-0.023	0.002	30.194	-0.083	-0.083	0.000	0.000	0.000	0.000
320	A	321	HIS	1	0.814	0.904	31.755	8.985	8.985	0.000	0.000	0.000	0.000
321	A	322	LEU	0	0.017	0.016	36.429	-0.041	-0.041	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.864	-0.917	37.957	-7.617	-7.617	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.953	-0.979	32.405	-9.108	-9.108	0.000	0.000	0.000	0.000
324	A	325	GLY	0	-0.013	0.001	35.150	-0.155	-0.155	0.000	0.000	0.000	0.000
325	A	326	TYR	0	0.006	0.001	30.134	-0.063	-0.063	0.000	0.000	0.000	0.000
326	A	327	ARG	1	0.924	0.976	36.669	7.945	7.945	0.000	0.000	0.000	0.000
327	A	328	GLY	0	0.069	0.030	37.953	0.227	0.227	0.000	0.000	0.000	0.000
328	A	329	ILE	0	-0.046	-0.022	37.383	-0.280	-0.280	0.000	0.000	0.000	0.000
329	A	330	VAL	0	0.010	0.015	36.591	0.221	0.221	0.000	0.000	0.000	0.000
330	A	331	ILE	0	0.016	0.001	36.917	-0.220	-0.220	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.801	-0.884	34.682	-8.761	-8.761	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.041	0.004	38.084	-0.071	-0.071	0.000	0.000	0.000	0.000
333	A	334	THR	0	-0.053	-0.031	41.197	0.008	0.008	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.074	0.017	43.001	0.063	0.063	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.076	-0.043	45.241	0.130	0.130	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.056	0.032	44.472	0.082	0.082	0.000	0.000	0.000	0.000
337	A	338	HIS	0	0.028	-0.001	45.276	0.147	0.147	0.000	0.000	0.000	0.000
338	A	339	CYS	0	0.022	0.025	42.565	-0.198	-0.198	0.000	0.000	0.000	0.000
339	A	340	PRO	0	-0.011	-0.009	42.867	0.181	0.181	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.826	-0.907	45.720	-6.369	-6.369	0.000	0.000	0.000	0.000
341	A	342	THR	0	-0.025	-0.032	45.777	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	343	LEU	0	0.002	0.003	41.341	-0.033	-0.033	0.000	0.000	0.000	0.000
343	A	344	ILE	0	-0.047	-0.012	45.294	0.004	0.004	0.000	0.000	0.000	0.000
344	A	345	PRO	0	-0.029	-0.023	47.995	0.026	0.026	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.045	0.031	42.451	0.028	0.028	0.000	0.000	0.000	0.000
346	A	347	ILE	0	-0.023	-0.010	43.844	-0.086	-0.086	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.007	0.010	45.942	0.021	0.021	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.913	-0.955	45.136	-6.833	-6.833	0.000	0.000	0.000	0.000
349	A	350	ALA	0	0.004	-0.011	43.537	-0.029	-0.029	0.000	0.000	0.000	0.000
350	A	351	HIS	0	-0.015	0.002	45.101	-0.087	-0.087	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.935	-0.976	48.134	-6.016	-6.016	0.000	0.000	0.000	0.000
352	A	353	MET	0	-0.113	-0.049	42.623	0.032	0.032	0.000	0.000	0.000	0.000
353	A	354	GLY	0	-0.005	0.007	45.961	-0.081	-0.081	0.000	0.000	0.000	0.000
354	A	355	VAL	0	-0.028	-0.007	40.878	-0.115	-0.115	0.000	0.000	0.000	0.000
355	A	356	PRO	0	0.002	0.000	42.511	0.057	0.057	0.000	0.000	0.000	0.000
356	A	357	VAL	0	0.036	0.018	41.986	-0.222	-0.222	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.016	0.008	40.930	0.192	0.192	0.000	0.000	0.000	0.000
358	A	359	MET	0	-0.051	-0.006	41.649	-0.186	-0.186	0.000	0.000	0.000	0.000
359	A	360	THR	0	0.028	0.008	39.247	0.030	0.030	0.000	0.000	0.000	0.000
360	A	361	SER	0	0.038	0.000	41.409	0.010	0.010	0.000	0.000	0.000	0.000
361	A	362	GLN	0	0.013	-0.018	37.331	-0.049	-0.049	0.000	0.000	0.000	0.000
362	A	363	CYS	0	-0.076	-0.035	38.334	-0.075	-0.075	0.000	0.000	0.000	0.000
363	A	364	LEU	0	-0.004	0.029	35.225	-0.056	-0.056	0.000	0.000	0.000	0.000
364	A	365	ASN	0	0.008	-0.009	39.436	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	366	GLY	0	-0.037	-0.018	42.518	0.072	0.072	0.000	0.000	0.000	0.000
366	A	367	ARG	1	0.845	0.897	45.137	6.276	6.276	0.000	0.000	0.000	0.000
367	A	368	VAL	0	-0.049	-0.016	44.530	0.085	0.085	0.000	0.000	0.000	0.000
368	A	369	ASN	0	-0.021	-0.022	47.404	0.127	0.127	0.000	0.000	0.000	0.000
369	A	370	MET	0	0.019	0.024	47.960	0.057	0.057	0.000	0.000	0.000	0.000
370	A	371	ASN	0	0.042	0.021	51.245	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	372	VAL	0	-0.004	0.022	53.784	0.121	0.121	0.000	0.000	0.000	0.000
372	A	373	TYR	0	0.005	0.001	52.120	0.087	0.087	0.000	0.000	0.000	0.000
373	A	374	SER	0	0.002	-0.002	54.273	-0.045	-0.045	0.000	0.000	0.000	0.000
374	A	375	THR	0	0.042	0.017	48.986	0.072	0.072	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.079	0.054	50.094	-0.058	-0.058	0.000	0.000	0.000	0.000
376	A	377	ARG	1	0.882	0.920	51.120	5.473	5.473	0.000	0.000	0.000	0.000
377	A	378	ARG	1	0.885	0.944	52.704	5.857	5.857	0.000	0.000	0.000	0.000
378	A	379	LEU	0	0.057	0.025	46.344	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	380	LEU	0	-0.008	-0.001	50.058	-0.019	-0.019	0.000	0.000	0.000	0.000
380	A	381	GLN	0	-0.066	-0.040	51.943	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	382	ALA	0	-0.065	-0.034	49.612	0.068	0.068	0.000	0.000	0.000	0.000
382	A	383	GLY	0	0.098	0.065	49.476	-0.081	-0.081	0.000	0.000	0.000	0.000
383	A	384	VAL	0	-0.067	-0.024	45.309	-0.105	-0.105	0.000	0.000	0.000	0.000
384	A	385	ILE	0	-0.012	-0.007	45.344	0.172	0.172	0.000	0.000	0.000	0.000
385	A	386	PRO	0	-0.022	-0.019	45.464	-0.169	-0.169	0.000	0.000	0.000	0.000
386	A	387	CYS	0	-0.009	0.000	43.131	0.021	0.021	0.000	0.000	0.000	0.000
387	A	388	ASP	-1	-0.787	-0.860	44.688	-6.458	-6.458	0.000	0.000	0.000	0.000
388	A	389	ASP	-1	-0.761	-0.893	44.802	-6.854	-6.854	0.000	0.000	0.000	0.000
389	A	390	MET	0	-0.008	0.027	40.244	-0.152	-0.152	0.000	0.000	0.000	0.000
390	A	391	LEU	0	-0.014	-0.013	36.412	-0.013	-0.013	0.000	0.000	0.000	0.000
391	A	392	PRO	0	0.012	-0.007	35.409	-0.017	-0.017	0.000	0.000	0.000	0.000
392	A	393	GLU	-1	-0.791	-0.885	31.986	-9.266	-9.266	0.000	0.000	0.000	0.000
393	A	394	VAL	0	0.008	0.012	33.840	-0.087	-0.087	0.000	0.000	0.000	0.000
394	A	395	ALA	0	0.039	0.012	36.059	0.097	0.097	0.000	0.000	0.000	0.000
395	A	396	TYR	0	0.012	0.006	29.902	-0.016	-0.016	0.000	0.000	0.000	0.000
396	A	397	VAL	0	0.001	0.010	31.746	0.018	0.018	0.000	0.000	0.000	0.000
397	A	398	LYS	1	0.786	0.894	34.369	7.208	7.208	0.000	0.000	0.000	0.000
398	A	399	MET	0	-0.018	-0.009	37.392	0.169	0.169	0.000	0.000	0.000	0.000
399	A	400	CYS	0	-0.052	-0.021	33.437	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	401	TRP	0	0.009	-0.005	35.724	0.146	0.146	0.000	0.000	0.000	0.000
401	A	402	VAL	0	-0.030	-0.019	37.514	0.129	0.129	0.000	0.000	0.000	0.000
402	A	403	LEU	0	0.017	0.002	38.639	0.142	0.142	0.000	0.000	0.000	0.000
403	A	404	GLY	0	0.007	0.032	38.080	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	405	GLN	0	-0.116	-0.090	38.853	0.120	0.120	0.000	0.000	0.000	0.000
405	A	406	THR	0	-0.058	-0.029	42.378	0.232	0.232	0.000	0.000	0.000	0.000
406	A	407	ASP	-1	-0.896	-0.944	43.240	-6.952	-6.952	0.000	0.000	0.000	0.000
407	A	408	ASP	-1	-0.857	-0.915	44.858	-6.173	-6.173	0.000	0.000	0.000	0.000
408	A	409	PRO	0	0.032	-0.004	46.513	-0.064	-0.064	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.992	-0.984	47.563	-5.835	-5.835	0.000	0.000	0.000	0.000
410	A	411	MET	0	0.040	0.012	48.130	0.005	0.005	0.000	0.000	0.000	0.000
411	A	412	ALA	0	0.025	0.010	44.173	-0.073	-0.073	0.000	0.000	0.000	0.000
412	A	413	ARG	1	0.928	0.956	45.639	6.149	6.149	0.000	0.000	0.000	0.000
413	A	414	GLU	-1	-1.002	-0.999	47.674	-5.904	-5.904	0.000	0.000	0.000	0.000
414	A	415	MET	0	0.013	0.009	44.221	-0.029	-0.029	0.000	0.000	0.000	0.000
415	A	416	MET	0	-0.047	-0.016	41.031	-0.158	-0.158	0.000	0.000	0.000	0.000
416	A	417	ARG	1	0.749	0.837	44.904	6.214	6.214	0.000	0.000	0.000	0.000
417	A	418	GLU	-1	-0.880	-0.919	47.376	-6.196	-6.196	0.000	0.000	0.000	0.000
418	A	419	ASN	0	-0.030	-0.021	46.238	-0.280	-0.280	0.000	0.000	0.000	0.000
419	A	420	ILE	0	0.001	0.000	43.312	0.075	0.075	0.000	0.000	0.000	0.000
420	A	421	ALA	0	-0.027	-0.023	41.642	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	422	GLY	0	-0.010	0.000	43.424	-0.023	-0.023	0.000	0.000	0.000	0.000
422	A	423	GLU	-1	-0.724	-0.868	41.166	-7.263	-7.263	0.000	0.000	0.000	0.000
423	A	424	ILE	0	-0.078	-0.014	42.536	-0.058	-0.058	0.000	0.000	0.000	0.000
424	A	425	ASN	0	-0.014	-0.024	45.834	0.179	0.179	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.904	-0.940	48.225	-5.819	-5.819	0.000	0.000	0.000	0.000
426	A	427	ARG	1	0.922	0.962	51.786	5.990	5.990	0.000	0.000	0.000	0.000
427	A	428	THR	0	0.024	0.012	47.514	-0.099	-0.099	0.000	0.000	0.000	0.000
428	A	429	SER	0	-0.054	-0.015	49.499	0.176	0.176	0.000	0.000	0.000	0.000
429	A	430	ILE	0	0.054	0.014	49.443	-0.114	-0.114	0.000	0.000	0.000	0.000
430	A	431	ALA	0	-0.063	-0.042	48.923	-0.071	-0.071	0.000	0.000	0.000	0.000
431	A	432	TYR	0	0.030	0.009	45.210	-0.083	-0.083	0.000	0.000	0.000	0.000
432	A	433	PHE	0	-0.020	0.001	42.787	-0.134	-0.134	0.000	0.000	0.000	0.000
433	A	434	ARG	1	0.866	0.935	43.413	6.864	6.864	0.000	0.000	0.000	0.000
434	A	435	GLY	-1	-0.881	-0.918	41.997	-7.416	-7.416	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)