FMO DATABASE

FMODB ID: 3M3NL

Calculation Name: 1FNO-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | zinc ion

Ligand 3-letter code: SO4 | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FNO

Chain ID: A

ChEMBL ID:

UniProt ID: P26311

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	408
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6707805.819314
FMO2-HF: Nuclear repulsion	6549552.282865
FMO2-HF: Total energy	-158253.536448
FMO2-MP2: Total energy	-158710.655453

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.
-141.326	-135.415	14.391	-5.381	-14.92	-0.039

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 : 0.789 / q_NPA : 0.899

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	LYS	1	0.882	0.916	3.456	36.068	37.745	-0.018	-0.744	-0.915	0.000
4	A	4	LEU	0	0.033	0.049	3.092	3.444	4.145	0.813	-0.261	-1.252	0.000
150	A	150	THR	0	-0.045	-0.047	2.138	-3.856	-4.069	2.358	-0.579	-1.566	-0.004
151	A	151	ALA	0	0.019	0.010	4.320	-6.539	-6.284	0.000	-0.035	-0.220	0.000
154	A	154	VAL	0	-0.041	-0.015	2.114	-4.319	-4.052	3.079	-1.058	-2.287	-0.009
155	A	155	LEU	0	-0.025	-0.017	4.843	3.016	3.062	-0.001	-0.011	-0.034	0.000
158	A	158	ASN	0	-0.053	-0.034	4.777	-6.585	-6.469	-0.001	-0.003	-0.111	0.000
391	A	391	GLU	-1	-0.922	-0.981	2.331	-44.124	-43.137	2.147	-0.723	-2.412	-0.005
392	A	392	LYS	1	0.915	0.963	2.700	16.695	18.042	0.668	-0.715	-1.300	-0.015
393	A	393	ALA	0	0.071	0.057	5.265	0.691	0.714	-0.001	-0.003	-0.019	0.000
394	A	394	VAL	0	-0.044	-0.030	2.492	-1.172	-1.552	4.098	-0.646	-3.073	-0.003
395	A	395	GLN	0	-0.074	-0.048	2.418	1.737	2.670	1.250	-0.578	-1.605	-0.003
396	A	396	VAL	0	0.061	0.024	4.282	1.800	1.867	0.000	-0.022	-0.045	0.000
398	A	398	VAL	0	-0.027	-0.013	4.574	1.157	1.242	-0.001	-0.003	-0.081	0.000
5	A	5	LEU	0	0.079	0.024	5.955	3.955	3.955	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.860	-0.910	9.263	-25.577	-25.577	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.872	0.923	5.300	41.711	41.711	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.049	0.032	10.068	1.995	1.995	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.039	0.012	11.798	1.774	1.774	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.037	-0.013	13.944	1.505	1.505	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.007	-0.028	11.401	0.866	0.866	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.006	0.016	15.664	1.105	1.105	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.093	-0.046	17.832	0.951	0.951	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.062	-0.023	19.561	0.880	0.880	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.876	-0.951	21.776	-11.012	-11.012	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.054	-0.037	21.374	-0.248	-0.248	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.013	0.032	23.893	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.000	-0.004	26.442	0.370	0.370	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.915	0.949	28.035	8.703	8.703	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.086	0.028	31.895	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.029	-0.014	34.316	0.147	0.147	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.037	0.006	33.961	0.232	0.232	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.940	0.960	35.397	7.528	7.528	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.031	-0.011	33.233	0.211	0.211	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.003	0.018	29.116	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.031	0.017	26.828	0.108	0.108	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.096	-0.081	28.961	0.329	0.329	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.037	-0.043	27.880	0.209	0.209	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.806	-0.888	27.856	-10.781	-10.781	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.004	-0.002	25.740	-0.266	-0.266	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.033	-0.012	23.207	-0.655	-0.655	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.015	0.008	22.958	-0.604	-0.604	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.885	0.937	23.426	11.660	11.660	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.042	0.044	16.378	-0.338	-0.338	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.016	0.013	18.970	-0.646	-0.646	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.813	0.879	20.367	10.968	10.968	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.015	0.010	16.485	-0.126	-0.126	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.023	0.011	14.166	-0.663	-0.663	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.861	0.916	16.351	12.684	12.684	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.058	-0.040	18.378	0.465	0.465	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.090	0.050	13.155	-0.929	-0.929	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.014	0.011	13.503	-1.382	-1.382	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.867	-0.928	15.354	-13.897	-13.897	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.926	-0.955	14.868	-19.064	-19.064	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.045	-0.003	9.135	-0.996	-0.996	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.004	0.010	13.047	-0.557	-0.557	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.039	-0.019	12.742	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.019	-0.003	16.535	0.860	0.860	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.010	-0.019	20.119	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.004	0.020	18.261	0.051	0.051	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.046	-0.021	21.413	0.713	0.713	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.003	-0.007	22.749	-0.418	-0.418	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.031	0.028	24.777	0.401	0.401	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.928	-0.982	27.881	-8.949	-8.949	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.858	0.929	29.398	9.143	9.143	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.033	0.012	25.866	-0.101	-0.101	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.013	0.007	23.157	-0.306	-0.306	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.050	-0.014	17.989	0.333	0.333	0.000	0.000	0.000	0.000
59	A	59	MET	0	0.009	0.012	19.697	-0.282	-0.282	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.010	0.007	16.914	0.151	0.151	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.026	0.015	17.876	0.076	0.076	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.012	-0.002	12.127	-0.145	-0.145	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.006	-0.011	15.557	0.017	0.017	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.011	0.015	16.323	-1.241	-1.241	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.093	-0.060	12.730	0.289	0.289	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.093	-0.047	16.761	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.899	-0.951	19.922	-12.018	-12.018	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.007	0.000	22.825	-0.278	-0.278	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.980	-0.976	24.167	-11.020	-11.020	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.058	-0.018	18.701	-0.210	-0.210	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.044	-0.009	21.223	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.030	0.010	19.704	-0.669	-0.669	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.021	-0.005	14.659	0.429	0.429	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.008	-0.011	17.131	-0.517	-0.517	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.032	-0.021	12.683	-0.286	-0.286	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.023	-0.019	15.177	0.037	0.037	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.039	0.010	14.819	-0.637	-0.637	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.757	0.893	16.877	13.763	13.763	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.009	-0.017	18.426	-0.511	-0.511	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.800	-0.879	19.860	-11.885	-11.885	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.018	0.009	20.599	-0.415	-0.415	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.028	0.011	23.196	0.543	0.543	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.053	-0.041	26.142	0.027	0.027	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.896	-0.932	28.746	-9.462	-9.462	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.040	-0.030	27.007	0.266	0.266	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.029	0.008	27.278	-0.284	-0.284	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.099	0.038	24.188	-0.192	-0.192	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.884	0.955	24.277	9.832	9.832	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.032	-0.041	25.469	0.305	0.305	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.029	0.037	20.329	0.336	0.336	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.068	-0.040	22.599	-0.427	-0.427	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.014	-0.011	17.711	0.216	0.216	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.003	0.005	19.759	0.315	0.315	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.007	0.002	14.291	-0.523	-0.523	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.027	-0.017	17.036	0.710	0.710	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.895	-0.955	14.613	-19.671	-19.671	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.034	0.001	15.263	1.894	1.894	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.013	0.011	16.883	1.035	1.035	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.836	0.887	18.942	13.842	13.842	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.063	0.027	21.717	0.426	0.426	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.027	-0.003	23.372	0.454	0.454	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.838	-0.932	24.807	-10.257	-10.257	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.055	-0.020	21.656	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.014	0.012	25.229	0.169	0.169	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.028	-0.008	23.950	-0.490	-0.490	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.046	0.019	26.385	0.360	0.360	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.091	-0.047	28.217	0.109	0.109	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.006	-0.020	31.813	0.223	0.223	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.975	-0.972	32.983	-8.441	-8.441	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.812	-0.881	29.466	-9.388	-9.388	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.023	-0.017	28.307	-0.234	-0.234	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.001	0.023	22.022	0.143	0.143	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.005	25.303	-0.080	-0.080	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.023	-0.002	24.329	0.045	0.045	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.047	-0.023	25.734	0.127	0.127	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.056	-0.008	28.157	0.171	0.171	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.016	0.005	23.317	-0.059	-0.059	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.071	0.030	23.816	-0.396	-0.396	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.015	0.000	18.732	-0.154	-0.154	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.022	0.013	19.292	-0.552	-0.552	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.007	-0.006	20.006	-0.627	-0.627	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.036	-0.021	17.949	0.255	0.255	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.052	-0.018	14.223	-0.767	-0.767	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.015	0.008	16.483	-0.380	-0.380	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.053	-0.030	16.396	-0.434	-0.434	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.004	0.021	12.114	-1.593	-1.593	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.008	-0.011	11.584	1.433	1.433	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.019	-0.005	12.720	-0.838	-0.838	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.016	-0.010	11.687	-0.169	-0.169	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.018	-0.003	15.847	0.190	0.190	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.015	-0.018	19.389	-0.211	-0.211	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.768	-0.876	22.173	-11.426	-11.426	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.034	0.013	25.286	0.435	0.435	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.836	0.905	27.285	10.726	10.726	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.091	-0.060	23.762	0.330	0.330	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.004	0.012	22.325	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.031	-0.013	16.383	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.012	-0.021	18.921	-0.307	-0.307	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.050	-0.033	14.733	-0.761	-0.761	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.821	-0.905	15.292	-13.902	-13.902	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.732	-0.884	15.440	-15.941	-15.941	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.820	0.905	15.059	13.741	13.741	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.024	-0.014	11.241	-1.301	-1.301	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.116	0.073	10.363	-1.755	-1.755	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.059	-0.028	11.153	-1.231	-1.231	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.027	-0.013	8.828	-1.258	-1.258	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.813	-0.916	6.544	-27.205	-27.205	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.039	0.014	6.708	-3.037	-3.037	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.052	-0.020	8.551	-1.212	-1.212	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.002	0.004	5.712	-0.422	-0.422	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.002	-0.004	4.847	0.521	0.521	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.814	0.908	8.354	24.079	24.079	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.004	0.016	6.956	2.201	2.201	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.012	0.002	8.120	1.896	1.896	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.023	0.012	7.185	0.664	0.664	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.014	0.011	11.646	0.242	0.242	0.000	0.000	0.000	0.000
162	A	162	HIS	1	0.899	0.925	11.766	21.168	21.168	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.132	0.065	14.775	0.540	0.540	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.860	-0.934	16.176	-15.572	-15.572	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.043	-0.025	12.137	0.074	0.074	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.851	0.934	15.457	13.205	13.205	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.006	-0.003	12.668	-0.580	-0.580	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.002	-0.010	16.022	0.798	0.798	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.009	0.002	12.933	-0.418	-0.418	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.012	0.011	18.690	0.399	0.399	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.007	-0.005	21.813	-0.247	-0.247	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.725	-0.837	24.118	-10.385	-10.385	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.906	-0.954	22.922	-11.194	-11.194	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.747	-0.875	23.753	-11.133	-11.133	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.143	-0.072	26.893	0.477	0.477	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.008	-0.005	29.004	0.338	0.338	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.795	0.886	29.080	9.281	9.281	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.002	0.029	25.351	0.036	0.036	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.081	0.028	25.622	-0.172	-0.172	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.872	0.939	27.006	8.790	8.790	0.000	0.000	0.000	0.000
181	A	181	HIS	0	-0.053	-0.044	28.974	0.397	0.397	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.033	0.024	21.581	-0.112	-0.112	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.854	-0.921	27.029	-9.907	-9.907	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.021	-0.015	25.953	-0.391	-0.391	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.949	-0.948	26.474	-9.928	-9.928	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.043	-0.030	27.247	-0.198	-0.198	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.037	-0.020	18.614	-0.437	-0.437	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.031	0.021	22.844	-0.449	-0.449	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.059	-0.026	20.780	-0.441	-0.441	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.007	0.005	22.646	0.327	0.327	0.000	0.000	0.000	0.000
191	A	191	TRP	0	-0.024	-0.035	18.180	0.745	0.745	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.001	-0.003	18.720	-0.503	-0.503	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.011	-0.030	15.445	0.265	0.265	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.010	-0.021	16.962	-0.182	-0.182	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.056	-0.029	10.926	-0.180	-0.180	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.763	-0.874	14.226	-14.495	-14.495	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.060	0.049	15.574	0.983	0.983	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.016	-0.010	15.630	-0.502	-0.502	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.043	0.005	14.636	-0.903	-0.903	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.049	-0.032	10.149	-0.265	-0.265	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.042	0.024	12.458	0.553	0.553	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.816	-0.893	14.194	-12.920	-12.920	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.023	-0.018	15.385	-0.678	-0.678	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.878	-0.935	17.795	-12.102	-12.102	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.020	-0.015	21.052	-0.090	-0.090	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.802	-0.866	23.784	-9.232	-9.232	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.004	0.002	26.433	-0.359	-0.359	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.009	0.008	28.614	0.268	0.268	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.026	-0.016	32.138	-0.159	-0.159	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.007	0.003	34.114	0.125	0.125	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.024	0.010	36.041	0.045	0.045	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.021	0.003	39.418	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.036	-0.005	41.412	0.103	0.103	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.008	0.024	43.588	0.037	0.037	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.030	0.014	47.031	0.108	0.108	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.903	0.946	50.536	5.881	5.881	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.008	0.008	53.415	0.070	0.070	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.029	-0.005	56.687	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.020	0.005	60.042	0.028	0.028	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.002	-0.029	62.821	0.009	0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.044	-0.036	64.097	0.061	0.061	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.031	0.016	66.725	0.048	0.048	0.000	0.000	0.000	0.000
223	A	223	HIS	0	0.058	0.039	69.594	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.056	0.012	69.111	0.041	0.041	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.011	-0.005	71.067	0.021	0.021	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.065	-0.043	74.227	0.069	0.069	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.055	0.038	70.536	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.935	0.965	72.169	4.053	4.053	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.004	-0.006	72.688	0.048	0.048	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.006	0.017	72.074	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	MET	0	-0.040	0.002	65.395	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.014	-0.006	63.637	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.039	0.009	61.240	-0.099	-0.099	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.060	0.027	58.282	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.030	0.021	55.264	-0.084	-0.084	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.044	-0.023	57.039	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.045	-0.014	58.382	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.071	0.012	53.294	-0.049	-0.049	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.010	-0.010	53.510	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.872	0.929	54.647	5.035	5.035	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.004	-0.001	50.966	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	HIS	0	0.053	0.027	46.042	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.033	-0.005	50.636	-0.051	-0.051	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.960	-0.979	52.860	-5.356	-5.356	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.056	-0.026	46.164	-0.048	-0.048	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.032	-0.013	45.816	0.022	0.022	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.004	0.002	45.249	-0.132	-0.132	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.868	-0.928	43.877	-6.453	-6.453	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.845	-0.913	41.455	-6.865	-6.865	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.052	0.017	40.726	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	251	PRO	0	-0.047	-0.021	35.990	-0.114	-0.114	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.927	-0.970	36.358	-7.310	-7.310	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.086	-0.060	38.705	0.014	0.014	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.041	-0.004	36.560	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.941	-0.976	31.582	-8.786	-8.786	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.002	-0.012	30.037	0.081	0.081	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.056	-0.062	28.686	0.014	0.014	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.880	-0.910	33.030	-7.492	-7.492	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.009	-0.007	36.033	-0.124	-0.124	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.005	0.001	34.107	0.090	0.090	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.048	-0.030	39.414	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	HIS	0	0.083	0.035	38.815	0.021	0.021	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.049	-0.022	41.309	0.058	0.058	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.002	0.018	40.173	-0.034	-0.034	0.000	0.000	0.000	0.000
265	A	265	SER	0	0.004	-0.010	41.733	0.025	0.025	0.000	0.000	0.000	0.000
266	A	266	MET	0	0.014	0.005	44.720	0.086	0.086	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.864	0.933	48.558	6.091	6.091	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.005	-0.011	51.364	0.014	0.014	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.014	-0.012	55.136	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.013	0.002	58.865	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.798	-0.886	60.893	-5.046	-5.046	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.960	0.976	56.943	5.289	5.289	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.008	0.011	54.523	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.902	-0.945	49.790	-6.118	-6.118	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.007	0.012	48.559	0.012	0.012	0.000	0.000	0.000	0.000
276	A	276	HIS	1	0.851	0.928	43.617	6.602	6.602	0.000	0.000	0.000	0.000
277	A	277	TYR	0	0.082	0.004	43.633	-0.048	-0.048	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.053	-0.020	36.741	-0.068	-0.068	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.006	0.009	39.798	0.092	0.092	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.873	0.944	33.916	8.010	8.010	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.729	-0.875	36.030	-7.420	-7.420	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.053	0.063	28.908	-0.043	-0.043	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.837	-0.902	33.998	-7.482	-7.482	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.936	0.958	35.227	8.042	8.042	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.950	0.960	38.977	6.711	6.711	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.008	0.002	39.996	0.273	0.273	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.007	0.007	38.434	0.112	0.112	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.827	-0.921	40.801	-6.597	-6.597	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.025	-0.013	44.232	0.154	0.154	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.873	0.935	40.550	7.189	7.189	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.841	0.922	41.599	7.152	7.152	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.802	0.889	46.157	6.326	6.326	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.979	1.003	47.626	5.971	5.971	0.000	0.000	0.000	0.000
294	A	294	MET	0	0.038	0.030	46.289	0.115	0.115	0.000	0.000	0.000	0.000
295	A	295	MET	0	-0.040	-0.014	49.101	0.129	0.129	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.933	-0.973	52.200	-5.590	-5.590	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.005	0.012	50.163	0.143	0.143	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.017	0.014	53.205	0.109	0.109	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.963	0.972	55.020	5.298	5.298	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.927	0.972	57.335	5.204	5.204	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.072	-0.036	56.157	0.123	0.123	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.048	0.017	58.960	0.081	0.081	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.854	0.942	60.666	4.644	4.644	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.032	0.004	63.607	0.044	0.044	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.052	-0.010	61.935	0.047	0.047	0.000	0.000	0.000	0.000
306	A	306	HIS	0	-0.019	-0.022	66.504	0.068	0.068	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.025	-0.004	66.543	-0.054	-0.054	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.836	-0.888	66.071	-4.546	-4.546	0.000	0.000	0.000	0.000
309	A	309	CYS	0	-0.135	-0.057	63.322	-0.061	-0.061	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.020	-0.010	57.756	0.053	0.053	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.009	-0.019	55.096	-0.048	-0.048	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.923	-0.956	54.148	-5.442	-5.442	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.029	-0.029	49.613	-0.069	-0.069	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.010	0.007	46.708	0.039	0.039	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.034	-0.019	44.225	-0.098	-0.098	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.955	-0.970	41.304	-7.102	-7.102	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.756	-0.865	38.664	-7.435	-7.435	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.073	-0.042	35.360	0.007	0.007	0.000	0.000	0.000	0.000
319	A	319	TYR	0	0.028	0.016	31.457	-0.172	-0.172	0.000	0.000	0.000	0.000
320	A	320	TYR	0	-0.096	-0.065	32.668	0.225	0.225	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.036	0.018	29.957	-0.554	-0.554	0.000	0.000	0.000	0.000
322	A	322	MET	0	-0.017	0.009	22.981	0.172	0.172	0.000	0.000	0.000	0.000
323	A	323	ARG	1	0.915	0.952	27.945	9.177	9.177	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.891	-0.949	28.976	-8.513	-8.513	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.910	0.953	28.396	8.741	8.741	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.022	0.021	23.266	-0.211	-0.211	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.015	-0.011	26.006	-0.099	-0.099	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.964	-0.981	27.880	-9.093	-9.093	0.000	0.000	0.000	0.000
329	A	329	HIS	1	0.802	0.902	25.655	10.159	10.159	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.053	0.036	24.623	-0.399	-0.399	0.000	0.000	0.000	0.000
331	A	331	HIS	0	0.035	0.014	21.873	0.103	0.103	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.016	0.013	20.084	-0.577	-0.577	0.000	0.000	0.000	0.000
333	A	333	LEU	0	0.026	0.019	18.896	-0.677	-0.677	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.879	-0.940	19.008	-12.120	-12.120	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.041	-0.024	15.323	-0.417	-0.417	0.000	0.000	0.000	0.000
336	A	336	ALA	0	0.044	0.032	14.506	-0.919	-0.919	0.000	0.000	0.000	0.000
337	A	337	GLN	0	0.004	-0.018	14.452	-0.466	-0.466	0.000	0.000	0.000	0.000
338	A	338	GLN	0	-0.065	-0.027	15.847	0.533	0.533	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.033	0.015	10.989	-0.560	-0.560	0.000	0.000	0.000	0.000
340	A	340	MET	0	-0.012	0.014	10.902	-1.302	-1.302	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.907	0.946	12.192	13.286	13.286	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.820	-0.888	11.776	-17.664	-17.664	0.000	0.000	0.000	0.000
343	A	343	CYS	0	-0.086	-0.028	7.838	-1.788	-1.788	0.000	0.000	0.000	0.000
344	A	344	HIS	0	-0.067	-0.031	9.390	0.341	0.341	0.000	0.000	0.000	0.000
345	A	345	ILE	0	-0.050	-0.021	8.917	0.159	0.159	0.000	0.000	0.000	0.000
346	A	346	THR	0	0.004	-0.005	12.725	0.270	0.270	0.000	0.000	0.000	0.000
347	A	347	PRO	0	-0.051	-0.036	15.867	-0.184	-0.184	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.856	-0.924	17.093	-12.295	-12.295	0.000	0.000	0.000	0.000
349	A	349	MET	0	-0.096	-0.036	19.074	-0.178	-0.178	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.838	0.923	20.199	12.910	12.910	0.000	0.000	0.000	0.000
351	A	351	PRO	0	-0.024	-0.009	23.637	-0.174	-0.174	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.045	0.019	22.809	0.128	0.128	0.000	0.000	0.000	0.000
353	A	353	ARG	1	0.819	0.885	26.039	8.889	8.889	0.000	0.000	0.000	0.000
354	A	354	GLY	0	-0.018	-0.028	28.759	0.125	0.125	0.000	0.000	0.000	0.000
355	A	355	GLY	0	-0.013	-0.016	27.835	0.185	0.185	0.000	0.000	0.000	0.000
356	A	356	THR	0	0.092	0.054	22.519	0.020	0.020	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.755	-0.909	23.166	-11.092	-11.092	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.048	0.028	22.522	0.161	0.161	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.019	0.008	23.358	0.269	0.269	0.000	0.000	0.000	0.000
360	A	360	GLN	0	-0.047	-0.035	26.607	0.628	0.628	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.028	0.005	23.143	0.307	0.307	0.000	0.000	0.000	0.000
362	A	362	SER	0	0.008	-0.001	25.362	0.106	0.106	0.000	0.000	0.000	0.000
363	A	363	PHE	0	-0.102	-0.057	27.404	0.311	0.311	0.000	0.000	0.000	0.000
364	A	364	MET	0	-0.096	-0.030	29.061	0.264	0.264	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.001	0.007	29.999	0.053	0.053	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.004	0.010	22.478	-0.149	-0.149	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.038	-0.026	24.280	-0.156	-0.156	0.000	0.000	0.000	0.000
368	A	368	CYS	0	-0.042	0.007	20.928	-0.671	-0.671	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.014	0.000	19.381	0.282	0.282	0.000	0.000	0.000	0.000
370	A	370	ASN	0	-0.022	-0.013	18.120	-0.932	-0.932	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.017	-0.022	12.271	0.205	0.205	0.000	0.000	0.000	0.000
372	A	372	PHE	0	-0.052	-0.018	8.680	0.068	0.068	0.000	0.000	0.000	0.000
373	A	373	THR	0	0.036	0.023	11.297	-0.675	-0.675	0.000	0.000	0.000	0.000
374	A	374	GLY	0	-0.051	-0.016	11.056	-1.049	-1.049	0.000	0.000	0.000	0.000
375	A	375	GLY	0	-0.021	-0.004	12.105	0.051	0.051	0.000	0.000	0.000	0.000
376	A	376	TYR	0	0.031	0.002	14.612	0.430	0.430	0.000	0.000	0.000	0.000
377	A	377	ASN	0	-0.049	-0.041	18.564	0.047	0.047	0.000	0.000	0.000	0.000
378	A	378	TYR	0	0.025	0.009	19.127	0.611	0.611	0.000	0.000	0.000	0.000
379	A	379	HIS	1	0.844	0.932	21.742	11.461	11.461	0.000	0.000	0.000	0.000
380	A	380	GLY	0	0.041	0.013	24.408	0.484	0.484	0.000	0.000	0.000	0.000
381	A	381	LYS	1	0.816	0.909	24.282	9.010	9.010	0.000	0.000	0.000	0.000
382	A	382	HIS	0	0.025	0.030	24.462	-0.505	-0.505	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.746	-0.858	18.989	-14.151	-14.151	0.000	0.000	0.000	0.000
384	A	384	PHE	0	-0.039	-0.032	16.635	-0.087	-0.087	0.000	0.000	0.000	0.000
385	A	385	VAL	0	0.022	0.020	11.583	0.058	0.058	0.000	0.000	0.000	0.000
386	A	386	THR	0	-0.006	-0.018	11.197	0.083	0.083	0.000	0.000	0.000	0.000
387	A	387	LEU	0	0.032	0.020	6.736	-0.497	-0.497	0.000	0.000	0.000	0.000
388	A	388	GLU	-1	-0.782	-0.905	6.150	-25.620	-25.620	0.000	0.000	0.000	0.000
389	A	389	GLY	0	-0.029	-0.013	6.428	-0.594	-0.594	0.000	0.000	0.000	0.000
390	A	390	MET	0	0.006	0.021	6.977	-0.434	-0.434	0.000	0.000	0.000	0.000
397	A	397	ILE	0	0.009	0.012	7.477	1.357	1.357	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.761	0.835	7.669	23.503	23.503	0.000	0.000	0.000	0.000
400	A	400	ILE	0	0.037	0.020	9.681	1.670	1.670	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.012	0.009	10.900	1.437	1.437	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.848	-0.902	10.884	-22.039	-22.039	0.000	0.000	0.000	0.000
403	A	403	LEU	0	-0.089	-0.057	13.082	1.386	1.386	0.000	0.000	0.000	0.000
404	A	404	THR	0	-0.009	-0.027	15.334	1.358	1.358	0.000	0.000	0.000	0.000
405	A	405	ALA	0	-0.018	-0.005	16.156	0.723	0.723	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.855	0.945	15.520	17.239	17.239	0.000	0.000	0.000	0.000
407	A	407	ARG	1	0.876	0.941	18.936	13.057	13.057	0.000	0.000	0.000	0.000
408	A	408	GLY	-1	-0.839	-0.901	21.811	-12.171	-12.171	0.000	0.000	0.000	0.000

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