FMO DATABASE

FMODB ID: YRNL2

Calculation Name: 2D74-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D74

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U3I5

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	407
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6857303.840531
FMO2-HF: Nuclear repulsion	6701077.228002
FMO2-HF: Total energy	-156226.612529
FMO2-MP2: Total energy	-156682.311387

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-87.685	-82.332	3.55	-3.82	-5.083	-0.036

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.808 / q_NPA : 1.901

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	8	ARG	1	0.944	0.993	3.852	52.729	53.992	-0.010	-0.495	-0.758	-0.001
280	A	285	GLU	-1	-0.831	-0.890	4.018	-87.562	-87.329	-0.001	-0.037	-0.196	0.000
281	A	286	ALA	0	0.009	0.016	4.848	-7.125	-7.083	-0.001	-0.005	-0.035	0.000
282	A	287	TYR	0	-0.072	-0.093	2.334	-18.914	-15.099	3.562	-3.283	-4.094	-0.035
4	A	9	GLN	0	0.034	0.011	5.268	4.025	4.025	0.000	0.000	0.000	0.000
5	A	10	ALA	0	0.023	0.018	7.635	-1.988	-1.988	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.838	-0.889	5.720	-76.041	-76.041	0.000	0.000	0.000	0.000
7	A	12	VAL	0	-0.034	-0.017	8.370	0.529	0.529	0.000	0.000	0.000	0.000
8	A	13	ASN	0	0.008	0.014	11.744	-0.149	-0.149	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.001	0.003	15.277	1.104	1.104	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.055	0.018	18.304	0.681	0.681	0.000	0.000	0.000	0.000
11	A	16	MET	0	-0.024	0.002	21.838	0.447	0.447	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.011	-0.011	24.394	0.870	0.870	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.029	0.009	27.405	0.041	0.041	0.000	0.000	0.000	0.000
14	A	19	HIS	0	-0.014	-0.007	31.002	-0.390	-0.390	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.016	-0.011	33.017	-0.422	-0.422	0.000	0.000	0.000	0.000
16	A	21	ASP	-1	-0.837	-0.915	33.862	-16.768	-16.768	0.000	0.000	0.000	0.000
17	A	22	HIS	0	-0.066	-0.046	33.665	-0.222	-0.222	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.037	0.013	32.518	-0.152	-0.152	0.000	0.000	0.000	0.000
19	A	24	LYS	1	0.872	0.945	27.722	21.147	21.147	0.000	0.000	0.000	0.000
20	A	25	THR	0	0.030	0.025	27.410	-1.010	-1.010	0.000	0.000	0.000	0.000
21	A	26	THR	0	0.025	0.011	28.098	-0.486	-0.486	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.009	0.007	25.304	-0.296	-0.296	0.000	0.000	0.000	0.000
23	A	28	THR	0	0.007	-0.014	22.578	-0.946	-0.946	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.834	0.919	23.552	20.174	20.174	0.000	0.000	0.000	0.000
25	A	30	ALA	0	-0.026	-0.007	25.022	-0.471	-0.471	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.029	-0.014	20.934	-0.381	-0.381	0.000	0.000	0.000	0.000
27	A	32	THR	0	-0.020	-0.019	19.402	-1.167	-1.167	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.012	0.011	21.208	-0.582	-0.582	0.000	0.000	0.000	0.000
29	A	34	VAL	0	-0.030	-0.011	20.190	0.453	0.453	0.000	0.000	0.000	0.000
30	A	35	TRP	0	-0.075	-0.035	16.513	-1.232	-1.232	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.064	-0.027	18.745	-0.897	-0.897	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.851	-0.904	18.971	-28.842	-28.842	0.000	0.000	0.000	0.000
33	A	38	THR	0	-0.043	-0.037	19.807	0.900	0.900	0.000	0.000	0.000	0.000
34	A	39	HIS	0	-0.031	-0.038	22.212	0.065	0.065	0.000	0.000	0.000	0.000
35	A	40	SER	0	0.027	0.001	20.141	0.555	0.555	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.807	-0.881	22.231	-21.973	-21.973	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.832	-0.897	24.478	-20.076	-20.076	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.082	-0.016	22.956	0.518	0.518	0.000	0.000	0.000	0.000
39	A	44	ARG	0	0.042	0.035	21.312	-0.948	-0.948	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.818	0.865	25.622	21.226	21.226	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.061	0.042	25.345	0.763	0.763	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.006	0.016	26.209	0.731	0.731	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.019	-0.027	26.522	0.783	0.783	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.021	0.013	23.569	0.838	0.838	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.799	0.885	27.221	19.723	19.723	0.000	0.000	0.000	0.000
46	A	51	ILE	0	-0.007	0.011	20.801	0.230	0.230	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.053	0.017	22.663	0.308	0.308	0.000	0.000	0.000	0.000
48	A	53	PHE	0	-0.007	-0.011	16.338	-0.187	-0.187	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.032	0.030	19.327	0.323	0.323	0.000	0.000	0.000	0.000
50	A	55	ASP	-1	-0.743	-0.854	13.295	-42.352	-42.352	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.008	-0.004	15.211	1.983	1.983	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.838	-0.906	12.170	-44.785	-44.785	0.000	0.000	0.000	0.000
53	A	58	ILE	0	-0.015	-0.001	13.368	3.163	3.163	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.843	0.903	13.924	33.745	33.745	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.921	0.971	16.428	31.034	31.034	0.000	0.000	0.000	0.000
56	A	61	CYS	0	-0.059	-0.022	18.814	-0.275	-0.275	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.043	0.030	20.820	0.654	0.654	0.000	0.000	0.000	0.000
58	A	63	ASN	0	0.001	-0.003	21.909	0.547	0.547	0.000	0.000	0.000	0.000
59	A	64	CYS	0	0.008	-0.013	25.649	0.143	0.143	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.005	0.003	22.836	0.421	0.421	0.000	0.000	0.000	0.000
61	A	66	ARG	1	0.840	0.915	22.587	20.767	20.767	0.000	0.000	0.000	0.000
62	A	67	TYR	0	0.047	0.018	16.958	0.033	0.033	0.000	0.000	0.000	0.000
63	A	68	SER	0	-0.032	-0.022	19.777	1.656	1.656	0.000	0.000	0.000	0.000
64	A	69	THR	0	0.050	0.005	18.413	-1.898	-1.898	0.000	0.000	0.000	0.000
65	A	70	SER	0	0.011	-0.004	19.279	-0.357	-0.357	0.000	0.000	0.000	0.000
66	A	71	PRO	0	0.027	0.030	19.012	-0.587	-0.587	0.000	0.000	0.000	0.000
67	A	72	ILE	0	0.048	0.042	20.032	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	73	CYS	0	-0.028	0.027	23.384	0.511	0.511	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.007	-0.009	24.037	0.838	0.838	0.000	0.000	0.000	0.000
70	A	75	TYR	0	-0.001	-0.012	25.573	1.012	1.012	0.000	0.000	0.000	0.000
71	A	76	CYS	0	-0.047	-0.034	27.253	0.262	0.262	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.065	0.038	28.034	0.402	0.402	0.000	0.000	0.000	0.000
73	A	78	HIS	0	0.018	-0.001	25.204	-0.705	-0.705	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.883	-0.936	20.743	-27.905	-27.905	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.074	-0.069	18.891	-0.380	-0.380	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.909	-0.947	15.516	-34.046	-34.046	0.000	0.000	0.000	0.000
77	A	82	PHE	0	-0.042	-0.032	7.733	0.117	0.117	0.000	0.000	0.000	0.000
78	A	83	ILE	0	-0.038	-0.010	11.717	-0.932	-0.932	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.784	0.863	8.580	42.023	42.023	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.804	0.901	9.014	47.186	47.186	0.000	0.000	0.000	0.000
81	A	86	VAL	0	-0.024	0.000	10.209	-3.244	-3.244	0.000	0.000	0.000	0.000
82	A	87	SER	0	0.030	-0.016	12.968	1.658	1.658	0.000	0.000	0.000	0.000
83	A	88	PHE	0	-0.032	-0.018	15.392	0.366	0.366	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.024	0.027	17.955	0.582	0.582	0.000	0.000	0.000	0.000
85	A	90	ASP	0	-0.015	-0.023	20.809	0.818	0.818	0.000	0.000	0.000	0.000
86	A	91	SER	0	0.070	0.010	24.434	-0.195	-0.195	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.008	0.012	27.635	0.358	0.358	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.032	0.019	31.172	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	94	HIS	0	-0.010	-0.021	32.047	-0.715	-0.715	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.736	-0.858	32.405	-17.233	-17.233	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.013	0.020	30.168	-0.284	-0.284	0.000	0.000	0.000	0.000
92	A	97	LEU	0	0.025	0.024	25.551	-0.680	-0.680	0.000	0.000	0.000	0.000
93	A	98	MET	0	-0.029	0.007	28.032	-0.835	-0.835	0.000	0.000	0.000	0.000
94	A	99	THR	0	-0.016	-0.021	29.579	-0.165	-0.165	0.000	0.000	0.000	0.000
95	A	100	THR	0	-0.013	-0.025	24.078	-0.456	-0.456	0.000	0.000	0.000	0.000
96	A	101	MET	0	-0.040	-0.012	24.704	-0.903	-0.903	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.015	-0.003	25.326	-0.502	-0.502	0.000	0.000	0.000	0.000
98	A	103	ALA	0	0.014	0.012	27.009	-0.210	-0.210	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.052	0.023	23.045	-0.493	-0.493	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.004	0.001	21.619	-1.194	-1.194	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.032	-0.018	18.447	-0.670	-0.670	0.000	0.000	0.000	0.000
102	A	107	LEU	0	0.006	0.012	17.129	-2.082	-2.082	0.000	0.000	0.000	0.000
103	A	108	MET	0	-0.038	-0.012	16.851	-1.025	-1.025	0.000	0.000	0.000	0.000
104	A	109	ASP	-1	-0.759	-0.877	13.200	-42.880	-42.880	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.015	-0.003	15.921	0.356	0.356	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.044	-0.014	18.674	0.191	0.191	0.000	0.000	0.000	0.000
107	A	112	ILE	0	0.016	0.005	20.898	0.115	0.115	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.008	0.000	23.897	0.429	0.429	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.038	-0.027	27.518	0.320	0.320	0.000	0.000	0.000	0.000
110	A	115	ILE	0	-0.017	-0.018	29.784	0.412	0.412	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.026	-0.016	33.402	-0.139	-0.139	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.050	0.011	36.285	0.292	0.292	0.000	0.000	0.000	0.000
113	A	118	ASN	0	-0.048	-0.026	38.180	0.024	0.024	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.866	-0.922	39.952	-15.232	-15.232	0.000	0.000	0.000	0.000
115	A	120	PRO	0	-0.005	-0.007	40.770	-0.226	-0.226	0.000	0.000	0.000	0.000
116	A	121	CYS	0	0.018	0.052	36.754	-0.332	-0.332	0.000	0.000	0.000	0.000
117	A	122	PRO	0	-0.011	0.005	37.326	-0.342	-0.342	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.941	0.958	37.929	15.169	15.169	0.000	0.000	0.000	0.000
119	A	124	PRO	0	0.038	0.004	37.816	-0.443	-0.443	0.000	0.000	0.000	0.000
120	A	125	GLN	0	0.046	0.021	35.126	-0.565	-0.565	0.000	0.000	0.000	0.000
121	A	126	THR	0	0.064	0.018	32.967	-0.453	-0.453	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.934	0.977	33.256	15.029	15.029	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.675	-0.817	34.255	-17.009	-17.009	0.000	0.000	0.000	0.000
124	A	129	HIS	0	0.044	0.015	29.369	-0.771	-0.771	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.001	0.013	29.368	-0.731	-0.731	0.000	0.000	0.000	0.000
126	A	131	MET	0	-0.007	0.010	30.242	-0.500	-0.500	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.009	-0.002	28.922	-0.197	-0.197	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.010	-0.010	24.116	-0.611	-0.611	0.000	0.000	0.000	0.000
129	A	134	GLN	0	0.017	0.006	26.426	-0.548	-0.548	0.000	0.000	0.000	0.000
130	A	135	ILE	0	-0.028	-0.005	28.899	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.083	-0.048	23.251	-0.208	-0.208	0.000	0.000	0.000	0.000
132	A	137	GLY	0	-0.002	0.019	23.865	-0.907	-0.907	0.000	0.000	0.000	0.000
133	A	138	GLN	0	0.011	0.016	18.445	-0.490	-0.490	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.943	0.937	21.455	25.913	25.913	0.000	0.000	0.000	0.000
135	A	140	ASN	0	-0.064	-0.010	16.931	1.343	1.343	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.017	-0.010	20.417	-0.568	-0.568	0.000	0.000	0.000	0.000
137	A	142	ILE	0	0.020	0.013	20.006	0.426	0.426	0.000	0.000	0.000	0.000
138	A	143	ILE	0	-0.009	-0.003	24.269	0.179	0.179	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.001	0.005	27.151	0.068	0.068	0.000	0.000	0.000	0.000
140	A	145	GLN	0	0.008	0.003	28.955	0.761	0.761	0.000	0.000	0.000	0.000
141	A	146	ASN	0	0.036	0.005	31.425	0.033	0.033	0.000	0.000	0.000	0.000
142	A	147	LYS	1	0.879	0.941	33.242	17.168	17.168	0.000	0.000	0.000	0.000
143	A	148	ILE	0	0.026	0.018	35.432	0.511	0.511	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.850	-0.908	36.567	-16.694	-16.694	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.041	-0.021	39.516	0.396	0.396	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.082	-0.022	39.869	0.327	0.327	0.000	0.000	0.000	0.000
147	A	152	ASP	-1	-0.755	-0.862	42.260	-13.670	-13.670	0.000	0.000	0.000	0.000
148	A	153	LYS	1	0.962	0.950	41.726	14.076	14.076	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.947	-0.954	43.505	-12.858	-12.858	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.926	0.942	43.836	13.072	13.072	0.000	0.000	0.000	0.000
151	A	156	ALA	0	0.022	0.014	39.104	-0.239	-0.239	0.000	0.000	0.000	0.000
152	A	157	LEU	0	-0.035	-0.016	39.284	-0.397	-0.397	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.777	-0.863	40.911	-14.049	-14.049	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.043	-0.008	37.279	-0.484	-0.484	0.000	0.000	0.000	0.000
155	A	160	TYR	0	0.013	-0.002	33.920	-0.429	-0.429	0.000	0.000	0.000	0.000
156	A	161	ARG	1	0.846	0.897	37.163	13.849	13.849	0.000	0.000	0.000	0.000
157	A	162	GLN	0	0.053	0.021	39.196	-0.233	-0.233	0.000	0.000	0.000	0.000
158	A	163	ILE	0	-0.011	-0.024	32.939	-0.233	-0.233	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.918	0.945	31.803	18.415	18.415	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.968	-0.968	35.966	-14.721	-14.721	0.000	0.000	0.000	0.000
161	A	166	PHE	0	-0.049	-0.033	33.495	-0.118	-0.118	0.000	0.000	0.000	0.000
162	A	167	ILE	0	-0.026	-0.005	31.071	-0.163	-0.163	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.893	0.961	32.986	16.128	16.128	0.000	0.000	0.000	0.000
164	A	169	GLY	0	-0.004	0.004	34.173	0.265	0.265	0.000	0.000	0.000	0.000
165	A	170	THR	0	-0.018	-0.018	31.396	-0.279	-0.279	0.000	0.000	0.000	0.000
166	A	171	VAL	0	-0.027	-0.026	26.027	-0.227	-0.227	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.012	0.004	26.483	-0.834	-0.834	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.855	-0.908	28.407	-17.925	-17.925	0.000	0.000	0.000	0.000
169	A	174	ASN	0	-0.052	-0.049	26.808	0.768	0.768	0.000	0.000	0.000	0.000
170	A	175	ALA	0	0.008	0.021	25.827	-0.676	-0.676	0.000	0.000	0.000	0.000
171	A	176	PRO	0	-0.022	-0.008	24.173	0.924	0.924	0.000	0.000	0.000	0.000
172	A	177	ILE	0	-0.013	-0.002	27.386	-0.098	-0.098	0.000	0.000	0.000	0.000
173	A	178	ILE	0	0.001	0.001	25.039	0.373	0.373	0.000	0.000	0.000	0.000
174	A	179	PRO	0	-0.002	-0.003	29.553	0.026	0.026	0.000	0.000	0.000	0.000
175	A	180	ILE	0	-0.007	0.004	28.145	-0.320	-0.320	0.000	0.000	0.000	0.000
176	A	181	SER	0	-0.038	-0.047	31.618	0.582	0.582	0.000	0.000	0.000	0.000
177	A	182	ALA	0	0.003	-0.016	29.903	-0.312	-0.312	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.011	0.008	30.836	-0.211	-0.211	0.000	0.000	0.000	0.000
179	A	184	HIS	1	0.881	0.923	33.295	17.174	17.174	0.000	0.000	0.000	0.000
180	A	185	GLY	0	0.076	0.051	29.335	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.010	-0.005	29.491	-0.386	-0.386	0.000	0.000	0.000	0.000
182	A	187	ASN	0	-0.003	-0.022	28.928	-0.166	-0.166	0.000	0.000	0.000	0.000
183	A	188	ILE	0	0.031	0.025	24.318	-0.614	-0.614	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.823	-0.899	23.485	-23.620	-23.620	0.000	0.000	0.000	0.000
185	A	190	VAL	0	-0.012	0.001	23.151	-1.073	-1.073	0.000	0.000	0.000	0.000
186	A	191	LEU	0	0.007	0.000	22.974	-0.610	-0.610	0.000	0.000	0.000	0.000
187	A	192	VAL	0	-0.003	-0.010	18.421	-0.924	-0.924	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.903	0.960	18.774	27.558	27.558	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.006	-0.011	19.087	-1.155	-1.155	0.000	0.000	0.000	0.000
190	A	195	ILE	0	-0.003	0.000	15.699	-0.116	-0.116	0.000	0.000	0.000	0.000
191	A	196	GLU	-1	-0.851	-0.906	12.802	-45.186	-45.186	0.000	0.000	0.000	0.000
192	A	197	GLU	-1	-0.997	-0.986	15.404	-30.392	-30.392	0.000	0.000	0.000	0.000
193	A	198	PHE	0	-0.026	-0.025	18.256	0.499	0.499	0.000	0.000	0.000	0.000
194	A	199	ILE	0	-0.012	0.003	14.642	-0.218	-0.218	0.000	0.000	0.000	0.000
195	A	200	PRO	0	0.078	0.053	12.404	-2.422	-2.422	0.000	0.000	0.000	0.000
196	A	201	THR	0	-0.048	-0.060	6.366	3.606	3.606	0.000	0.000	0.000	0.000
197	A	202	PRO	0	-0.028	-0.001	9.179	-1.775	-1.775	0.000	0.000	0.000	0.000
198	A	203	LYS	1	0.920	0.955	7.270	52.682	52.682	0.000	0.000	0.000	0.000
199	A	204	ARG	1	0.840	0.902	7.045	58.901	58.901	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.844	-0.912	6.634	-58.251	-58.251	0.000	0.000	0.000	0.000
201	A	206	SER	0	-0.032	-0.035	5.714	-2.344	-2.344	0.000	0.000	0.000	0.000
202	A	207	ASN	0	-0.030	-0.028	8.066	0.695	0.695	0.000	0.000	0.000	0.000
203	A	208	LYS	1	0.865	0.940	11.410	40.393	40.393	0.000	0.000	0.000	0.000
204	A	209	PRO	0	0.007	0.005	13.228	-1.861	-1.861	0.000	0.000	0.000	0.000
205	A	210	PRO	0	-0.001	-0.010	13.018	0.442	0.442	0.000	0.000	0.000	0.000
206	A	211	LYS	1	0.853	0.937	14.682	31.144	31.144	0.000	0.000	0.000	0.000
207	A	212	MET	0	-0.021	0.004	13.844	-1.763	-1.763	0.000	0.000	0.000	0.000
208	A	213	LEU	0	-0.006	0.000	16.465	1.991	1.991	0.000	0.000	0.000	0.000
209	A	214	VAL	0	0.012	0.011	18.762	-1.168	-1.168	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.030	-0.020	20.220	1.423	1.423	0.000	0.000	0.000	0.000
211	A	216	ARG	0	-0.051	-0.044	21.708	0.867	0.867	0.000	0.000	0.000	0.000
212	A	217	SER	0	-0.048	-0.030	22.174	-1.016	-1.016	0.000	0.000	0.000	0.000
213	A	218	PHE	0	0.027	0.014	21.265	1.144	1.144	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.794	-0.891	24.957	-20.776	-20.776	0.000	0.000	0.000	0.000
215	A	220	VAL	0	0.019	0.011	22.168	0.380	0.380	0.000	0.000	0.000	0.000
216	A	221	ASN	0	-0.013	0.009	25.364	-0.187	-0.187	0.000	0.000	0.000	0.000
217	A	222	LYS	1	0.921	0.933	25.632	22.378	22.378	0.000	0.000	0.000	0.000
218	A	223	PRO	0	-0.010	0.004	31.173	-0.183	-0.183	0.000	0.000	0.000	0.000
219	A	224	GLY	0	-0.004	-0.002	31.599	0.242	0.242	0.000	0.000	0.000	0.000
220	A	225	THR	0	-0.038	-0.038	32.606	0.065	0.065	0.000	0.000	0.000	0.000
221	A	226	PRO	0	0.007	0.031	29.512	0.350	0.350	0.000	0.000	0.000	0.000
222	A	227	PRO	0	0.014	-0.008	30.807	-0.424	-0.424	0.000	0.000	0.000	0.000
223	A	228	GLU	-1	-0.874	-0.928	28.718	-19.353	-19.353	0.000	0.000	0.000	0.000
224	A	229	LYS	1	0.872	0.938	24.018	22.165	22.165	0.000	0.000	0.000	0.000
225	A	230	LEU	0	-0.008	0.000	24.240	-1.096	-1.096	0.000	0.000	0.000	0.000
226	A	231	VAL	0	-0.035	-0.020	20.751	-0.183	-0.183	0.000	0.000	0.000	0.000
227	A	232	GLY	0	0.073	0.040	22.828	0.967	0.967	0.000	0.000	0.000	0.000
228	A	233	GLY	0	-0.009	-0.009	23.047	-0.428	-0.428	0.000	0.000	0.000	0.000
229	A	234	VAL	0	-0.019	0.006	18.629	-1.151	-1.151	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.023	-0.010	18.848	1.364	1.364	0.000	0.000	0.000	0.000
231	A	236	ASP	-1	-0.813	-0.906	17.468	-32.901	-32.901	0.000	0.000	0.000	0.000
232	A	237	GLY	0	-0.004	-0.006	16.668	1.969	1.969	0.000	0.000	0.000	0.000
233	A	238	SER	0	0.011	0.017	14.282	-1.227	-1.227	0.000	0.000	0.000	0.000
234	A	239	ILE	0	-0.033	-0.007	9.699	1.783	1.783	0.000	0.000	0.000	0.000
235	A	240	VAL	0	-0.004	-0.010	12.845	-1.039	-1.039	0.000	0.000	0.000	0.000
236	A	241	GLN	0	-0.018	-0.007	12.731	0.520	0.520	0.000	0.000	0.000	0.000
237	A	242	GLY	0	0.017	0.029	10.395	1.023	1.023	0.000	0.000	0.000	0.000
238	A	243	LYS	1	0.795	0.874	5.725	73.363	73.363	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.030	0.021	9.164	4.357	4.357	0.000	0.000	0.000	0.000
240	A	245	LYS	1	0.932	0.956	7.845	52.234	52.234	0.000	0.000	0.000	0.000
241	A	246	VAL	0	0.023	0.014	9.764	3.835	3.835	0.000	0.000	0.000	0.000
242	A	247	GLY	0	0.000	0.004	11.933	-1.113	-1.113	0.000	0.000	0.000	0.000
243	A	248	ASP	-1	-0.903	-0.954	12.787	-42.441	-42.441	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.927	-0.959	15.121	-25.479	-25.479	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.072	-0.052	16.171	-1.187	-1.187	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.838	-0.931	19.013	-22.973	-22.973	0.000	0.000	0.000	0.000
247	A	252	ILE	0	-0.014	-0.023	21.204	-1.219	-1.219	0.000	0.000	0.000	0.000
248	A	253	ARG	1	0.863	0.925	23.256	23.627	23.627	0.000	0.000	0.000	0.000
249	A	254	PRO	0	0.000	-0.003	25.621	0.404	0.404	0.000	0.000	0.000	0.000
250	A	255	GLY	0	0.015	0.018	28.018	0.427	0.427	0.000	0.000	0.000	0.000
251	A	256	VAL	0	0.019	0.000	28.940	0.200	0.200	0.000	0.000	0.000	0.000
252	A	257	PRO	0	-0.026	-0.014	31.692	0.273	0.273	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.015	-0.010	34.848	0.243	0.243	0.000	0.000	0.000	0.000
254	A	259	GLU	-1	-0.938	-0.965	38.257	-14.002	-14.002	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.975	-0.989	41.952	-13.144	-13.144	0.000	0.000	0.000	0.000
256	A	261	HIS	1	0.881	0.954	40.515	15.104	15.104	0.000	0.000	0.000	0.000
257	A	262	GLY	0	0.045	0.023	43.200	0.262	0.262	0.000	0.000	0.000	0.000
258	A	263	ARG	1	0.901	0.940	43.727	13.530	13.530	0.000	0.000	0.000	0.000
259	A	264	ILE	0	0.077	0.033	39.056	0.072	0.072	0.000	0.000	0.000	0.000
260	A	265	LYS	1	0.803	0.888	35.437	17.388	17.388	0.000	0.000	0.000	0.000
261	A	266	TYR	0	-0.003	0.009	32.339	0.366	0.366	0.000	0.000	0.000	0.000
262	A	267	GLU	-1	-0.790	-0.890	32.528	-17.737	-17.737	0.000	0.000	0.000	0.000
263	A	268	PRO	0	-0.007	0.014	27.549	-0.314	-0.314	0.000	0.000	0.000	0.000
264	A	269	ILE	0	-0.008	0.002	25.570	0.415	0.415	0.000	0.000	0.000	0.000
265	A	270	THR	0	-0.015	-0.001	23.585	-0.743	-0.743	0.000	0.000	0.000	0.000
266	A	271	THR	0	0.034	-0.001	20.291	0.402	0.402	0.000	0.000	0.000	0.000
267	A	272	GLU	-1	-0.810	-0.894	18.154	-28.931	-28.931	0.000	0.000	0.000	0.000
268	A	273	ILE	0	-0.053	-0.015	12.757	0.733	0.733	0.000	0.000	0.000	0.000
269	A	274	VAL	0	0.016	0.007	15.429	-0.923	-0.923	0.000	0.000	0.000	0.000
270	A	275	SER	0	-0.013	-0.016	13.560	-0.836	-0.836	0.000	0.000	0.000	0.000
271	A	276	LEU	0	0.010	0.014	9.131	0.405	0.405	0.000	0.000	0.000	0.000
272	A	277	GLN	0	-0.010	0.004	11.220	-0.346	-0.346	0.000	0.000	0.000	0.000
273	A	278	ALA	0	0.044	0.010	8.228	0.449	0.449	0.000	0.000	0.000	0.000
274	A	279	GLY	0	-0.007	-0.004	9.988	-2.317	-2.317	0.000	0.000	0.000	0.000
275	A	280	GLY	0	-0.012	0.004	11.621	1.013	1.013	0.000	0.000	0.000	0.000
276	A	281	GLN	0	-0.019	-0.002	9.576	-2.085	-2.085	0.000	0.000	0.000	0.000
277	A	282	PHE	0	0.027	0.003	11.271	-0.587	-0.587	0.000	0.000	0.000	0.000
278	A	283	VAL	0	-0.064	-0.035	6.163	-3.722	-3.722	0.000	0.000	0.000	0.000
279	A	284	GLU	-1	-0.875	-0.940	6.576	-56.701	-56.701	0.000	0.000	0.000	0.000
283	A	288	PRO	0	0.001	0.008	6.835	3.466	3.466	0.000	0.000	0.000	0.000
284	A	289	GLY	0	-0.004	0.006	8.594	-4.442	-4.442	0.000	0.000	0.000	0.000
285	A	290	GLY	0	0.033	-0.011	10.471	-1.709	-1.709	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.085	-0.029	13.098	0.998	0.998	0.000	0.000	0.000	0.000
287	A	292	VAL	0	-0.017	-0.022	10.412	-2.348	-2.348	0.000	0.000	0.000	0.000
288	A	293	GLY	0	0.078	0.056	13.193	2.182	2.182	0.000	0.000	0.000	0.000
289	A	294	ILE	0	-0.059	-0.045	14.046	-2.406	-2.406	0.000	0.000	0.000	0.000
290	A	295	GLY	0	0.056	0.031	15.585	2.156	2.156	0.000	0.000	0.000	0.000
291	A	296	THR	0	-0.050	-0.043	17.465	-0.641	-0.641	0.000	0.000	0.000	0.000
292	A	297	LYS	1	0.813	0.886	20.071	27.377	27.377	0.000	0.000	0.000	0.000
293	A	298	LEU	0	-0.029	-0.004	22.905	1.061	1.061	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.788	-0.897	25.418	-19.475	-19.475	0.000	0.000	0.000	0.000
295	A	300	PRO	0	0.013	0.005	26.208	-0.169	-0.169	0.000	0.000	0.000	0.000
296	A	301	TYR	0	-0.043	-0.016	27.739	0.117	0.117	0.000	0.000	0.000	0.000
297	A	302	LEU	0	-0.027	-0.018	28.123	0.342	0.342	0.000	0.000	0.000	0.000
298	A	303	THR	0	-0.029	-0.030	23.754	-0.176	-0.176	0.000	0.000	0.000	0.000
299	A	304	LYS	1	0.885	0.959	26.892	18.530	18.530	0.000	0.000	0.000	0.000
300	A	305	GLY	0	-0.026	-0.009	29.161	0.405	0.405	0.000	0.000	0.000	0.000
301	A	306	ASP	-1	-0.826	-0.923	26.333	-22.058	-22.058	0.000	0.000	0.000	0.000
302	A	307	LEU	0	-0.020	0.002	28.226	-0.035	-0.035	0.000	0.000	0.000	0.000
303	A	308	MET	0	-0.010	-0.005	23.962	0.098	0.098	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.020	-0.006	24.770	-1.047	-1.047	0.000	0.000	0.000	0.000
305	A	310	GLY	0	-0.044	-0.021	24.516	0.895	0.895	0.000	0.000	0.000	0.000
306	A	311	ASN	0	-0.022	-0.006	24.173	0.593	0.593	0.000	0.000	0.000	0.000
307	A	312	VAL	0	-0.008	-0.019	20.402	-0.914	-0.914	0.000	0.000	0.000	0.000
308	A	313	VAL	0	0.018	0.000	17.701	0.904	0.904	0.000	0.000	0.000	0.000
309	A	314	GLY	0	0.060	0.025	17.519	-1.483	-1.483	0.000	0.000	0.000	0.000
310	A	315	LYS	1	0.865	0.944	13.712	40.708	40.708	0.000	0.000	0.000	0.000
311	A	316	PRO	0	0.074	0.036	18.886	0.626	0.626	0.000	0.000	0.000	0.000
312	A	317	GLY	0	-0.029	-0.011	22.546	-0.193	-0.193	0.000	0.000	0.000	0.000
313	A	318	LYS	1	0.824	0.910	19.674	28.193	28.193	0.000	0.000	0.000	0.000
314	A	319	LEU	0	0.001	0.007	20.501	-1.529	-1.529	0.000	0.000	0.000	0.000
315	A	320	PRO	0	0.020	0.017	22.062	0.548	0.548	0.000	0.000	0.000	0.000
316	A	321	PRO	0	0.030	0.022	24.896	0.403	0.403	0.000	0.000	0.000	0.000
317	A	322	VAL	0	-0.038	-0.014	28.376	-0.435	-0.435	0.000	0.000	0.000	0.000
318	A	323	TRP	0	-0.037	-0.019	29.395	0.865	0.865	0.000	0.000	0.000	0.000
319	A	324	THR	0	0.005	-0.016	33.543	-0.062	-0.062	0.000	0.000	0.000	0.000
320	A	325	ASP	-1	-0.899	-0.958	36.812	-14.965	-14.965	0.000	0.000	0.000	0.000
321	A	326	LEU	0	0.012	-0.001	32.791	-0.475	-0.475	0.000	0.000	0.000	0.000
322	A	327	ARG	1	0.874	0.938	36.877	16.003	16.003	0.000	0.000	0.000	0.000
323	A	328	LEU	0	-0.044	-0.019	33.828	-0.633	-0.633	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.772	-0.870	35.236	-16.960	-16.960	0.000	0.000	0.000	0.000
325	A	330	VAL	0	-0.043	-0.031	35.794	-0.515	-0.515	0.000	0.000	0.000	0.000
326	A	331	HIS	1	0.832	0.898	34.347	17.259	17.259	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.044	0.015	36.786	-0.405	-0.405	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.032	-0.017	34.439	-0.186	-0.186	0.000	0.000	0.000	0.000
329	A	334	GLU	-1	-0.896	-0.947	38.506	-15.399	-15.399	0.000	0.000	0.000	0.000
330	A	335	ARG	1	0.717	0.820	37.516	16.325	16.325	0.000	0.000	0.000	0.000
331	A	336	VAL	0	0.015	-0.003	39.101	0.356	0.356	0.000	0.000	0.000	0.000
332	A	337	VAL	0	-0.064	-0.029	37.832	0.260	0.260	0.000	0.000	0.000	0.000
333	A	338	GLY	0	-0.002	-0.012	41.097	-0.240	-0.240	0.000	0.000	0.000	0.000
334	A	339	THR	0	0.028	0.031	43.820	0.020	0.020	0.000	0.000	0.000	0.000
335	A	340	GLU	-1	-0.827	-0.926	47.091	-12.632	-12.632	0.000	0.000	0.000	0.000
336	A	341	GLN	0	-0.064	-0.042	47.877	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	342	GLU	-1	-0.880	-0.947	44.364	-13.685	-13.685	0.000	0.000	0.000	0.000
338	A	343	LEU	0	-0.097	-0.019	43.357	-0.412	-0.412	0.000	0.000	0.000	0.000
339	A	344	ASN	0	-0.007	0.009	44.644	-0.264	-0.264	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.017	-0.016	42.550	0.201	0.201	0.000	0.000	0.000	0.000
341	A	346	GLU	-1	-0.861	-0.922	45.565	-12.356	-12.356	0.000	0.000	0.000	0.000
342	A	347	PRO	0	0.043	0.030	45.961	-0.422	-0.422	0.000	0.000	0.000	0.000
343	A	348	ILE	0	-0.022	-0.016	41.086	0.188	0.188	0.000	0.000	0.000	0.000
344	A	349	LYS	1	0.928	0.976	45.640	13.025	13.025	0.000	0.000	0.000	0.000
345	A	350	ARG	1	1.008	0.993	47.032	11.856	11.856	0.000	0.000	0.000	0.000
346	A	351	LYS	1	0.911	0.939	47.810	12.691	12.691	0.000	0.000	0.000	0.000
347	A	352	GLU	-1	-0.771	-0.859	44.643	-13.774	-13.774	0.000	0.000	0.000	0.000
348	A	353	VAL	0	-0.012	-0.011	42.170	-0.193	-0.193	0.000	0.000	0.000	0.000
349	A	354	LEU	0	-0.008	-0.003	39.431	0.038	0.038	0.000	0.000	0.000	0.000
350	A	355	LEU	0	-0.017	-0.009	34.985	-0.174	-0.174	0.000	0.000	0.000	0.000
351	A	356	LEU	0	-0.017	-0.006	33.910	-0.137	-0.137	0.000	0.000	0.000	0.000
352	A	357	ASN	0	0.000	-0.016	29.293	-0.319	-0.319	0.000	0.000	0.000	0.000
353	A	358	VAL	0	0.029	0.010	26.893	0.210	0.210	0.000	0.000	0.000	0.000
354	A	359	GLY	0	0.051	0.037	23.433	-0.321	-0.321	0.000	0.000	0.000	0.000
355	A	360	THR	0	-0.023	-0.030	21.244	0.144	0.144	0.000	0.000	0.000	0.000
356	A	361	ALA	0	0.023	0.042	24.318	0.644	0.644	0.000	0.000	0.000	0.000
357	A	362	ARG	1	0.935	0.962	27.535	18.409	18.409	0.000	0.000	0.000	0.000
358	A	363	THR	0	0.014	0.000	31.080	0.166	0.166	0.000	0.000	0.000	0.000
359	A	364	MET	0	-0.015	0.015	34.492	0.093	0.093	0.000	0.000	0.000	0.000
360	A	365	GLY	0	0.043	0.026	37.877	-0.264	-0.264	0.000	0.000	0.000	0.000
361	A	366	LEU	0	-0.040	-0.008	39.500	0.287	0.287	0.000	0.000	0.000	0.000
362	A	367	VAL	0	0.006	0.006	42.801	-0.100	-0.100	0.000	0.000	0.000	0.000
363	A	368	THR	0	-0.055	-0.035	44.259	0.412	0.412	0.000	0.000	0.000	0.000
364	A	369	ALA	0	0.001	0.008	45.078	0.382	0.382	0.000	0.000	0.000	0.000
365	A	370	LEU	0	-0.026	-0.032	45.021	-0.223	-0.223	0.000	0.000	0.000	0.000
366	A	371	GLY	0	0.041	0.040	45.010	0.270	0.270	0.000	0.000	0.000	0.000
367	A	372	LYS	1	0.890	0.943	43.984	14.086	14.086	0.000	0.000	0.000	0.000
368	A	373	ASP	-1	-0.910	-0.961	41.229	-14.485	-14.485	0.000	0.000	0.000	0.000
369	A	374	GLU	-1	-0.848	-0.909	40.280	-15.243	-15.243	0.000	0.000	0.000	0.000
370	A	375	ILE	0	-0.047	-0.021	39.585	0.442	0.442	0.000	0.000	0.000	0.000
371	A	376	GLU	-1	-0.869	-0.938	40.182	-15.201	-15.201	0.000	0.000	0.000	0.000
372	A	377	LEU	0	-0.027	-0.016	37.876	0.329	0.329	0.000	0.000	0.000	0.000
373	A	378	LYS	1	0.993	1.008	39.411	14.531	14.531	0.000	0.000	0.000	0.000
374	A	379	LEU	0	-0.067	-0.034	34.211	0.100	0.100	0.000	0.000	0.000	0.000
375	A	380	GLN	0	-0.057	-0.029	37.783	0.072	0.072	0.000	0.000	0.000	0.000
376	A	381	ILE	0	0.001	-0.007	32.912	0.200	0.200	0.000	0.000	0.000	0.000
377	A	382	PRO	0	-0.017	-0.005	32.834	-0.180	-0.180	0.000	0.000	0.000	0.000
378	A	383	VAL	0	0.023	0.023	29.616	-0.538	-0.538	0.000	0.000	0.000	0.000
379	A	384	CYS	0	-0.001	0.002	24.869	0.016	0.016	0.000	0.000	0.000	0.000
380	A	385	ALA	0	-0.033	-0.006	25.845	-0.548	-0.548	0.000	0.000	0.000	0.000
381	A	386	GLU	-1	-0.795	-0.900	22.769	-25.786	-25.786	0.000	0.000	0.000	0.000
382	A	387	PRO	0	0.028	0.019	26.015	0.250	0.250	0.000	0.000	0.000	0.000
383	A	388	GLY	0	-0.025	-0.012	27.261	-0.559	-0.559	0.000	0.000	0.000	0.000
384	A	389	GLU	-1	-0.879	-0.938	22.897	-26.413	-26.413	0.000	0.000	0.000	0.000
385	A	390	ARG	1	0.871	0.946	25.048	23.561	23.561	0.000	0.000	0.000	0.000
386	A	391	VAL	0	0.029	0.012	28.161	-0.505	-0.505	0.000	0.000	0.000	0.000
387	A	392	ALA	0	-0.016	-0.008	30.554	0.526	0.526	0.000	0.000	0.000	0.000
388	A	393	ILE	0	0.008	-0.005	32.204	0.134	0.134	0.000	0.000	0.000	0.000
389	A	394	SER	0	0.011	0.002	35.318	0.111	0.111	0.000	0.000	0.000	0.000
390	A	395	ARG	1	0.802	0.880	37.846	14.101	14.101	0.000	0.000	0.000	0.000
391	A	396	GLN	0	-0.040	-0.019	41.264	-0.311	-0.311	0.000	0.000	0.000	0.000
392	A	397	ILE	0	0.039	0.016	43.112	-0.114	-0.114	0.000	0.000	0.000	0.000
393	A	398	GLY	0	0.063	0.037	45.552	-0.085	-0.085	0.000	0.000	0.000	0.000
394	A	399	SER	0	0.013	-0.003	46.052	0.001	0.001	0.000	0.000	0.000	0.000
395	A	400	ARG	1	0.881	0.950	38.054	15.393	15.393	0.000	0.000	0.000	0.000
396	A	401	TRP	0	0.006	-0.006	38.208	-0.096	-0.096	0.000	0.000	0.000	0.000
397	A	402	ARG	1	0.804	0.897	38.736	14.763	14.763	0.000	0.000	0.000	0.000
398	A	403	LEU	0	-0.017	0.000	33.276	0.099	0.099	0.000	0.000	0.000	0.000
399	A	404	ILE	0	-0.006	-0.013	37.101	0.287	0.287	0.000	0.000	0.000	0.000
400	A	405	GLY	0	0.021	0.004	36.989	0.287	0.287	0.000	0.000	0.000	0.000
401	A	406	TYR	0	-0.030	-0.008	31.952	-0.558	-0.558	0.000	0.000	0.000	0.000
402	A	407	GLY	0	0.020	0.013	33.404	0.612	0.612	0.000	0.000	0.000	0.000
403	A	408	ILE	0	-0.038	-0.018	30.054	-0.763	-0.763	0.000	0.000	0.000	0.000
404	A	409	ILE	0	0.013	0.014	29.115	0.695	0.695	0.000	0.000	0.000	0.000
405	A	410	LYS	1	0.846	0.919	31.845	17.563	17.563	0.000	0.000	0.000	0.000
406	A	411	GLU	-1	-0.850	-0.938	32.463	-19.150	-19.150	0.000	0.000	0.000	0.000
407	A	412	LEU	-1	-0.953	-0.953	35.647	-15.433	-15.433	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)