FMO DATABASE

FMODB ID: RQ6Y8

Calculation Name: 1NP7-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide

Ligand 3-letter code: FAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NP7

Chain ID: A

ChEMBL ID:

UniProt ID: P77967

Base Structure: X-ray

Registration Date: 2025-10-03

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	483
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10247188.70008
FMO2-HF: Nuclear repulsion	10051187.489186
FMO2-HF: Total energy	-196001.210894
FMO2-MP2: Total energy	-196580.903742

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.
45.361	48.338	0.057	-1.604	-1.432	-0.006

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 : 0.867 / q_NPA : 0.923

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	HIS	0	0.074	0.038	3.044	-17.476	-14.586	0.058	-1.596	-1.354	-0.006
4	A	4	VAL	0	0.007	0.013	4.731	0.948	1.035	-0.001	-0.008	-0.078	0.000
5	A	5	PRO	0	-0.014	0.007	7.315	1.935	1.935	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.007	0.005	10.978	-0.183	-0.183	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.018	-0.021	12.806	1.526	1.526	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.053	-0.018	15.356	0.585	0.585	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.016	0.010	16.865	-0.248	-0.248	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.004	-0.003	19.519	0.634	0.634	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.020	-0.015	22.988	-0.224	-0.224	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.022	-0.015	24.343	0.349	0.349	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.740	0.846	27.399	10.134	10.134	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.022	0.001	30.330	0.058	0.058	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.785	-0.886	30.206	-10.337	-10.337	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.002	0.012	30.210	-0.267	-0.267	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.742	0.865	31.781	9.383	9.383	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.003	-0.018	28.030	-0.346	-0.346	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.064	-0.051	31.557	0.173	0.173	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.720	-0.839	34.861	-8.393	-8.393	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.030	0.028	28.535	0.106	0.106	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.799	-0.883	31.229	-9.484	-9.484	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.034	-0.014	27.935	-0.246	-0.246	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.040	0.026	25.749	-0.484	-0.484	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.020	0.008	27.125	-0.361	-0.361	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.827	0.883	28.028	9.570	9.570	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.028	0.029	23.064	-0.277	-0.277	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.021	0.016	23.725	-0.413	-0.413	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.867	0.928	25.477	10.545	10.545	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.035	-0.022	22.347	-0.100	-0.100	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.003	0.003	23.171	-0.160	-0.160	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.048	-0.017	17.301	-0.528	-0.528	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.011	0.003	15.606	0.445	0.445	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.024	0.005	17.401	-0.408	-0.408	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.001	0.002	16.003	-0.779	-0.779	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.025	0.030	18.393	0.397	0.397	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.025	-0.023	18.697	-0.552	-0.552	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.046	0.019	21.572	0.572	0.572	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.036	-0.015	23.064	-0.583	-0.583	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.038	0.014	24.628	0.569	0.569	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.737	-0.848	27.192	-10.860	-10.860	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.019	-0.007	27.937	0.373	0.373	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.735	0.815	28.669	10.889	10.889	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.013	-0.012	32.635	0.152	0.152	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.031	-0.011	31.920	0.196	0.196	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.026	0.046	35.497	0.091	0.091	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.012	-0.006	37.368	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.049	-0.050	41.158	-0.092	-0.092	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.011	0.002	43.639	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.052	-0.030	46.295	0.035	0.035	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.001	0.009	45.208	0.084	0.084	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.016	-0.015	45.237	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.044	0.025	40.528	-0.117	-0.117	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.787	0.872	37.923	8.234	8.234	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.033	-0.030	36.581	0.039	0.039	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.059	0.042	39.149	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.005	0.007	40.426	-0.174	-0.174	0.000	0.000	0.000	0.000
58	A	58	TRP	0	0.010	0.019	40.817	-0.189	-0.189	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.820	0.904	38.425	7.843	7.843	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.018	0.014	36.338	-0.190	-0.190	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.027	-0.025	35.584	-0.375	-0.375	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.016	0.019	36.480	-0.181	-0.181	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.037	0.017	31.998	-0.142	-0.142	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.004	0.005	31.262	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.075	0.042	31.812	-0.208	-0.208	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.025	-0.036	33.361	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.028	-0.006	27.239	-0.230	-0.230	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.012	-0.005	28.351	-0.206	-0.206	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.029	0.027	29.342	-0.127	-0.127	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.008	0.025	27.211	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.005	-0.013	25.100	-0.355	-0.355	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.908	-0.953	26.056	-10.179	-10.179	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.043	-0.037	28.562	0.033	0.033	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.011	-0.018	23.885	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.013	0.005	24.186	-0.626	-0.626	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.903	0.956	25.260	9.352	9.352	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.024	0.006	25.753	0.203	0.203	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.009	0.001	23.804	-0.257	-0.257	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.077	-0.042	19.837	-0.953	-0.953	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.952	0.952	14.661	19.248	19.248	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.014	0.022	20.900	-0.285	-0.285	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.067	-0.033	15.571	-0.350	-0.350	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.030	0.014	19.815	0.434	0.434	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.000	-0.002	19.507	-0.352	-0.352	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.036	0.005	21.937	0.865	0.865	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.022	0.012	23.081	-0.503	-0.503	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.028	0.014	24.921	0.339	0.339	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.044	0.021	23.834	-0.649	-0.649	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.791	-0.882	22.942	-12.036	-12.036	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.036	-0.008	20.921	0.282	0.282	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.041	0.004	18.778	-0.895	-0.895	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.016	-0.001	18.152	-1.040	-1.040	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.004	-0.003	17.817	-0.986	-0.986	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.002	0.005	15.100	-0.421	-0.421	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.031	0.011	13.508	-1.921	-1.921	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.013	0.001	13.163	-1.675	-1.675	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.962	0.993	11.127	22.051	22.051	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.055	-0.027	8.980	-0.793	-0.793	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.019	-0.014	8.501	-3.833	-3.833	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.059	-0.016	9.350	2.085	2.085	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.020	0.019	11.289	1.175	1.175	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.967	0.978	15.039	16.797	16.797	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.036	-0.030	17.388	0.476	0.476	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.021	-0.003	18.572	-0.365	-0.365	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.003	-0.004	21.905	0.909	0.909	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.010	0.000	25.052	-0.246	-0.246	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.034	-0.035	27.547	0.554	0.554	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.898	0.975	31.311	9.125	9.125	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.810	-0.879	33.259	-8.601	-8.601	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.043	-0.034	35.699	0.019	0.019	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.016	-0.026	38.409	0.195	0.195	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.032	-0.035	37.003	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.823	-0.886	35.977	-8.527	-8.527	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.824	-0.898	33.285	-9.080	-9.080	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.050	-0.023	32.496	-0.368	-0.368	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.806	-0.909	32.883	-9.167	-9.167	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.010	0.011	28.078	-0.367	-0.367	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.761	-0.885	28.105	-10.360	-10.360	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.905	0.956	28.109	8.599	8.599	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.004	-0.007	27.556	-0.259	-0.259	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.042	0.029	22.916	-0.447	-0.447	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.013	0.004	23.524	-0.577	-0.577	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.878	0.947	24.751	10.427	10.427	0.000	0.000	0.000	0.000
124	A	124	GLN	0	0.030	0.011	21.044	-0.627	-0.627	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.031	-0.018	19.786	-0.697	-0.697	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.007	-0.012	20.395	-0.357	-0.357	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.045	-0.015	20.068	-0.111	-0.111	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.069	-0.036	15.278	-0.784	-0.784	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.001	0.013	16.925	-0.924	-0.924	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.081	-0.031	15.160	-0.129	-0.129	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.810	-0.887	19.201	-11.985	-11.985	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.004	-0.007	21.971	-0.416	-0.416	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.832	0.915	24.663	12.663	12.663	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.059	0.023	27.354	-0.184	-0.184	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.020	-0.021	27.840	0.333	0.333	0.000	0.000	0.000	0.000
136	A	136	TRP	0	0.002	-0.010	32.833	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.075	0.032	35.554	0.149	0.149	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.001	0.007	36.520	0.031	0.031	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.038	-0.020	38.423	0.061	0.061	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.054	-0.031	41.698	-0.122	-0.122	0.000	0.000	0.000	0.000
141	A	141	CYS	0	0.006	-0.004	44.271	0.043	0.043	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.058	0.036	37.384	0.030	0.030	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.005	-0.025	40.172	0.163	0.163	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.862	-0.929	38.162	-8.196	-8.196	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.822	-0.874	42.934	-7.318	-7.318	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.049	-0.011	45.796	0.217	0.217	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.068	-0.035	48.192	0.022	0.022	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.009	-0.010	49.887	0.150	0.150	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.033	-0.010	47.425	-0.163	-0.163	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.014	-0.012	43.642	0.080	0.080	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.005	-0.006	44.751	0.070	0.070	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.854	-0.891	49.401	-6.079	-6.079	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.046	0.003	48.707	0.115	0.115	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.052	-0.018	51.682	0.072	0.072	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.757	-0.861	54.505	-5.951	-5.951	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.012	0.005	55.823	0.025	0.025	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.048	0.031	52.946	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.005	-0.014	56.077	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.946	0.985	57.856	5.486	5.486	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.044	0.031	49.135	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.901	0.935	54.325	5.476	5.476	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.808	0.885	55.502	5.280	5.280	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.853	-0.945	55.832	-5.527	-5.527	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.011	0.012	50.972	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.773	-0.857	53.880	-5.502	-5.502	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.900	0.932	56.113	5.280	5.280	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.970	0.997	53.232	5.995	5.995	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.796	0.906	54.079	5.579	5.579	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.004	0.007	47.865	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.007	0.012	48.162	-0.088	-0.088	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.019	-0.009	44.625	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.800	0.870	38.750	7.894	7.894	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.002	0.000	40.813	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	CYS	0	-0.053	-0.020	39.377	-0.124	-0.124	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.009	0.002	34.258	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.011	-0.004	35.470	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.025	0.016	33.115	-0.243	-0.243	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.037	-0.005	28.634	0.136	0.136	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.015	-0.002	30.857	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.011	-0.016	23.271	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.008	0.006	23.443	0.149	0.149	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.032	0.029	18.171	-0.387	-0.387	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.037	0.036	17.062	-0.311	-0.311	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.023	-0.014	12.597	-0.114	-0.114	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.013	-0.003	10.025	0.316	0.316	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.014	-0.008	11.136	0.067	0.067	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.012	0.004	6.660	-3.765	-3.765	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.907	0.950	7.395	31.265	31.265	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.010	-0.001	9.194	-1.970	-1.970	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.923	-0.949	12.063	-17.732	-17.732	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.063	-0.033	14.898	0.442	0.442	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.037	0.026	18.020	0.316	0.316	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.003	21.436	0.326	0.326	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.017	0.003	24.052	0.088	0.088	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.016	0.020	27.363	0.041	0.041	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.032	-0.008	29.875	0.203	0.203	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.880	-0.939	33.007	-9.364	-9.364	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.041	-0.028	29.657	0.120	0.120	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.043	-0.031	30.468	0.048	0.048	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.001	0.020	36.024	0.092	0.092	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.039	0.012	39.441	0.080	0.080	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.015	-0.007	41.264	0.164	0.164	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.013	0.000	43.831	-0.059	-0.059	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.001	-0.011	46.233	0.067	0.067	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.748	-0.851	48.024	-5.784	-5.784	0.000	0.000	0.000	0.000
206	A	206	HIS	0	0.020	-0.008	50.136	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.794	0.890	52.982	5.690	5.690	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.008	-0.010	49.238	0.070	0.070	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.077	-0.021	50.593	0.045	0.045	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.005	-0.011	46.978	0.036	0.036	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.021	0.027	46.412	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.047	-0.025	43.255	-0.092	-0.092	0.000	0.000	0.000	0.000
213	A	213	GLN	0	0.014	0.012	37.873	-0.242	-0.242	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.054	0.007	36.726	0.056	0.056	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.034	0.008	34.849	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.739	-0.855	33.295	-9.202	-9.202	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.033	-0.024	35.073	0.239	0.239	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.017	0.017	37.589	0.245	0.245	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.020	0.013	39.498	0.238	0.238	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	-0.019	37.823	0.240	0.240	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.005	0.008	41.674	0.201	0.201	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.813	0.897	43.653	6.650	6.650	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.014	-0.013	44.625	0.177	0.177	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.003	-0.010	45.013	0.265	0.265	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.861	-0.931	47.462	-6.169	-6.169	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.046	-0.012	49.471	0.138	0.138	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.041	-0.038	48.941	0.130	0.130	0.000	0.000	0.000	0.000
228	A	228	TRP	0	0.008	0.005	48.250	0.215	0.215	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.026	0.015	47.922	0.223	0.223	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.023	0.009	53.164	0.123	0.123	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.787	-0.856	55.068	-5.445	-5.445	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.922	0.950	54.926	5.811	5.811	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.029	-0.001	52.568	0.035	0.035	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.843	0.909	55.903	5.414	5.414	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.825	-0.904	59.422	-5.155	-5.155	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.020	0.001	54.286	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.836	0.900	58.235	5.027	5.027	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.885	-0.950	60.609	-5.097	-5.097	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.028	-0.015	58.184	0.028	0.028	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.808	0.901	56.271	5.619	5.619	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.092	-0.041	57.839	-0.097	-0.097	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.032	0.020	60.182	0.065	0.065	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.074	-0.039	57.982	-0.083	-0.083	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.064	0.032	57.483	-0.080	-0.080	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.062	0.032	55.943	0.026	0.026	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.061	0.026	52.122	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.757	-0.862	53.054	-6.076	-6.076	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.021	0.010	54.859	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.001	-0.004	53.385	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.053	0.030	49.374	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.782	0.908	48.454	6.002	6.002	0.000	0.000	0.000	0.000
252	A	252	PHE	0	0.042	0.010	45.137	-0.121	-0.121	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.024	-0.026	43.955	-0.154	-0.154	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.033	0.019	41.599	-0.118	-0.118	0.000	0.000	0.000	0.000
255	A	255	TRP	0	0.014	0.004	38.863	-0.075	-0.075	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.027	-0.012	39.360	-0.155	-0.155	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.048	-0.014	40.050	-0.122	-0.122	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.033	0.017	35.069	-0.168	-0.168	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.011	0.012	35.179	-0.269	-0.269	0.000	0.000	0.000	0.000
260	A	260	CYS	0	-0.042	0.004	35.563	-0.203	-0.203	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.001	-0.010	36.583	0.031	0.031	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.037	-0.036	38.313	0.027	0.027	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.002	-0.010	39.894	0.183	0.183	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.835	0.903	37.361	8.434	8.434	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.056	0.018	40.850	0.126	0.126	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.001	0.006	42.944	0.163	0.163	0.000	0.000	0.000	0.000
267	A	267	TYR	0	0.029	0.004	45.844	0.240	0.240	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.067	-0.040	43.317	0.060	0.060	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.807	-0.903	45.389	-6.845	-6.845	0.000	0.000	0.000	0.000
270	A	270	VAL	0	-0.013	-0.004	48.170	0.150	0.150	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.796	0.879	50.116	6.133	6.133	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.895	0.968	48.164	6.596	6.596	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.014	-0.010	51.755	0.161	0.161	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.827	-0.885	54.180	-5.660	-5.660	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.063	-0.033	54.814	0.131	0.131	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.931	-0.963	52.208	-6.120	-6.120	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.770	0.877	54.571	5.895	5.895	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.016	0.001	58.575	0.123	0.123	0.000	0.000	0.000	0.000
279	A	279	SER	0	0.023	0.026	58.782	-0.095	-0.095	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.028	-0.037	59.886	0.032	0.032	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.829	-0.914	60.258	-5.131	-5.131	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.034	-0.004	58.777	-0.084	-0.084	0.000	0.000	0.000	0.000
283	A	283	THR	0	0.022	-0.007	55.812	-0.076	-0.076	0.000	0.000	0.000	0.000
284	A	284	HIS	1	0.838	0.910	55.041	5.377	5.377	0.000	0.000	0.000	0.000
285	A	285	TRP	0	-0.017	-0.010	55.688	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.022	0.010	50.447	-0.065	-0.065	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.007	0.004	50.169	-0.151	-0.151	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.001	-0.007	51.731	-0.061	-0.061	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.808	-0.892	51.805	-5.872	-5.872	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.019	-0.002	46.207	-0.121	-0.121	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.007	-0.006	48.015	-0.095	-0.095	0.000	0.000	0.000	0.000
292	A	292	TRP	0	0.018	0.010	50.343	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.881	0.951	40.498	7.587	7.587	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.771	-0.884	45.049	-7.265	-7.265	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.026	-0.005	46.550	-0.056	-0.056	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.031	0.005	47.821	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.847	0.902	37.700	8.052	8.052	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.019	-0.003	43.000	-0.075	-0.075	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.014	0.011	46.032	0.008	0.008	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.010	-0.005	44.110	0.019	0.019	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.028	-0.015	40.658	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.778	0.897	43.870	6.063	6.063	0.000	0.000	0.000	0.000
303	A	303	TYR	0	-0.075	-0.068	47.181	0.055	0.055	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.026	0.022	44.053	0.020	0.020	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.022	-0.023	41.981	0.029	0.029	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.952	0.995	45.581	6.281	6.281	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.021	-0.001	45.103	0.134	0.134	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.052	0.018	42.930	0.042	0.042	0.000	0.000	0.000	0.000
309	A	309	ASN	0	-0.044	-0.015	48.230	0.077	0.077	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.932	0.976	50.980	5.628	5.628	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.058	0.030	54.328	0.063	0.063	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.007	0.010	52.786	0.068	0.068	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.051	-0.024	50.283	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.026	-0.018	53.260	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	ASN	0	-0.068	-0.025	55.516	0.028	0.028	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.924	0.971	56.752	5.297	5.297	0.000	0.000	0.000	0.000
317	A	317	ASN	0	0.010	0.001	58.889	-0.015	-0.015	0.000	0.000	0.000	0.000
318	A	318	PHE	0	0.043	0.020	59.303	-0.077	-0.077	0.000	0.000	0.000	0.000
319	A	319	PRO	0	0.000	0.020	60.920	-0.092	-0.092	0.000	0.000	0.000	0.000
320	A	320	TRP	0	-0.027	-0.028	58.735	0.013	0.013	0.000	0.000	0.000	0.000
321	A	321	GLN	0	0.011	0.011	60.921	-0.029	-0.029	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.860	-0.941	56.168	-5.777	-5.777	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.815	-0.891	59.284	-5.116	-5.116	0.000	0.000	0.000	0.000
324	A	324	GLN	0	0.054	0.007	55.710	-0.095	-0.095	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.008	0.022	58.339	-0.052	-0.052	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.861	0.901	61.057	4.883	4.883	0.000	0.000	0.000	0.000
327	A	327	PHE	0	0.016	0.007	52.544	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.726	-0.825	55.019	-5.929	-5.929	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.020	0.007	57.634	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	330	TRP	0	-0.031	-0.030	53.338	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.742	0.830	51.376	6.073	6.073	0.000	0.000	0.000	0.000
332	A	332	SER	0	-0.013	-0.013	54.656	-0.045	-0.045	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.040	-0.004	56.740	0.021	0.021	0.000	0.000	0.000	0.000
334	A	334	GLN	0	-0.036	-0.039	59.399	0.131	0.131	0.000	0.000	0.000	0.000
335	A	335	THR	0	-0.016	-0.043	61.621	0.094	0.094	0.000	0.000	0.000	0.000
336	A	336	GLY	0	0.046	0.023	64.244	0.086	0.086	0.000	0.000	0.000	0.000
337	A	337	TYR	0	-0.054	-0.055	65.250	0.115	0.115	0.000	0.000	0.000	0.000
338	A	338	PRO	0	0.026	0.017	64.447	-0.101	-0.101	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.021	-0.015	62.393	-0.064	-0.064	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.008	-0.005	60.005	-0.099	-0.099	0.000	0.000	0.000	0.000
341	A	341	ASP	-1	-0.712	-0.807	59.529	-5.233	-5.233	0.000	0.000	0.000	0.000
342	A	342	ALA	0	0.014	0.011	59.374	-0.080	-0.080	0.000	0.000	0.000	0.000
343	A	343	ASN	0	0.021	-0.016	56.837	-0.169	-0.169	0.000	0.000	0.000	0.000
344	A	344	MET	0	-0.014	0.009	54.056	-0.144	-0.144	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.807	0.886	54.387	5.172	5.172	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.795	-0.872	52.894	-5.982	-5.982	0.000	0.000	0.000	0.000
347	A	347	LEU	0	0.001	0.013	48.878	-0.127	-0.127	0.000	0.000	0.000	0.000
348	A	348	ASN	0	0.014	-0.007	49.620	-0.194	-0.194	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.043	-0.021	49.952	-0.086	-0.086	0.000	0.000	0.000	0.000
350	A	350	THR	0	-0.050	-0.034	48.650	-0.040	-0.040	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.041	0.033	46.203	-0.153	-0.153	0.000	0.000	0.000	0.000
352	A	352	PHE	0	-0.059	-0.035	47.085	-0.073	-0.073	0.000	0.000	0.000	0.000
353	A	353	MET	0	0.060	0.039	49.436	0.144	0.144	0.000	0.000	0.000	0.000
354	A	354	SER	0	0.046	0.054	52.419	-0.045	-0.045	0.000	0.000	0.000	0.000
355	A	355	ASN	0	0.055	0.010	54.240	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.839	0.929	55.411	5.281	5.281	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.066	0.031	57.476	0.090	0.090	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.805	0.859	48.162	6.529	6.529	0.000	0.000	0.000	0.000
359	A	359	GLN	0	-0.013	-0.017	55.547	0.093	0.093	0.000	0.000	0.000	0.000
360	A	360	ASN	0	-0.057	-0.050	58.250	0.143	0.143	0.000	0.000	0.000	0.000
361	A	361	VAL	0	0.047	0.021	55.887	0.073	0.073	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.062	0.050	55.532	0.019	0.019	0.000	0.000	0.000	0.000
363	A	363	SER	0	0.027	0.004	57.491	0.063	0.063	0.000	0.000	0.000	0.000
364	A	364	PHE	0	-0.021	-0.007	61.093	0.070	0.070	0.000	0.000	0.000	0.000
365	A	365	LEU	0	0.024	0.021	55.922	0.070	0.070	0.000	0.000	0.000	0.000
366	A	366	CYS	0	-0.028	-0.015	58.216	0.010	0.010	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.844	0.909	60.700	5.255	5.255	0.000	0.000	0.000	0.000
368	A	368	ASN	0	-0.056	-0.027	64.118	0.031	0.031	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.003	-0.009	60.908	0.065	0.065	0.000	0.000	0.000	0.000
370	A	370	GLY	0	-0.032	0.007	63.068	0.028	0.028	0.000	0.000	0.000	0.000
371	A	371	ILE	0	0.011	-0.005	57.359	0.011	0.011	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.773	-0.860	54.687	-5.932	-5.932	0.000	0.000	0.000	0.000
373	A	373	TRP	0	0.001	-0.005	50.867	-0.117	-0.117	0.000	0.000	0.000	0.000
374	A	374	ARG	1	0.817	0.885	50.511	6.077	6.077	0.000	0.000	0.000	0.000
375	A	375	TRP	0	0.052	0.032	50.375	-0.088	-0.088	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.021	-0.002	51.235	-0.056	-0.056	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.048	-0.017	49.095	-0.075	-0.075	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.766	-0.874	46.350	-6.881	-6.881	0.000	0.000	0.000	0.000
379	A	379	TRP	0	0.021	0.014	46.438	-0.142	-0.142	0.000	0.000	0.000	0.000
380	A	380	PHE	0	-0.025	-0.029	47.764	-0.020	-0.020	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.806	-0.890	41.533	-7.702	-7.702	0.000	0.000	0.000	0.000
382	A	382	SER	0	-0.049	-0.019	42.875	-0.149	-0.149	0.000	0.000	0.000	0.000
383	A	383	CYS	0	-0.044	-0.022	43.381	-0.121	-0.121	0.000	0.000	0.000	0.000
384	A	384	LEU	0	-0.037	-0.007	45.536	0.024	0.024	0.000	0.000	0.000	0.000
385	A	385	ILE	0	0.012	-0.004	41.971	-0.220	-0.220	0.000	0.000	0.000	0.000
386	A	386	ASP	-1	-0.792	-0.856	41.809	-7.017	-7.017	0.000	0.000	0.000	0.000
387	A	387	TYR	0	-0.010	0.004	40.567	0.193	0.193	0.000	0.000	0.000	0.000
388	A	388	ASP	-1	-0.793	-0.880	41.121	-7.741	-7.741	0.000	0.000	0.000	0.000
389	A	389	VAL	0	0.030	0.012	39.486	0.232	0.232	0.000	0.000	0.000	0.000
390	A	390	CYS	0	-0.029	-0.004	41.972	0.139	0.139	0.000	0.000	0.000	0.000
391	A	391	SER	0	-0.008	-0.023	44.615	0.236	0.236	0.000	0.000	0.000	0.000
392	A	392	ASN	0	-0.034	-0.012	46.028	0.297	0.297	0.000	0.000	0.000	0.000
393	A	393	TRP	0	0.057	0.025	44.584	0.288	0.288	0.000	0.000	0.000	0.000
394	A	394	GLY	0	0.030	0.032	48.411	0.148	0.148	0.000	0.000	0.000	0.000
395	A	395	ASN	0	-0.046	-0.042	50.270	0.272	0.272	0.000	0.000	0.000	0.000
396	A	396	TRP	0	0.008	0.023	50.417	0.243	0.243	0.000	0.000	0.000	0.000
397	A	397	ASN	0	0.006	-0.015	50.831	0.196	0.196	0.000	0.000	0.000	0.000
398	A	398	TYR	0	-0.023	-0.022	54.131	0.148	0.148	0.000	0.000	0.000	0.000
399	A	399	THR	0	-0.077	-0.036	56.115	0.146	0.146	0.000	0.000	0.000	0.000
400	A	400	ALA	0	0.018	-0.008	56.821	0.127	0.127	0.000	0.000	0.000	0.000
401	A	401	GLY	0	-0.063	-0.015	58.634	0.102	0.102	0.000	0.000	0.000	0.000
402	A	402	ILE	0	-0.005	0.005	54.885	0.056	0.056	0.000	0.000	0.000	0.000
403	A	403	GLY	0	-0.011	-0.008	55.048	-0.086	-0.086	0.000	0.000	0.000	0.000
404	A	404	ASN	0	-0.013	-0.024	55.711	-0.041	-0.041	0.000	0.000	0.000	0.000
405	A	405	ASP	-1	-0.870	-0.935	58.594	-5.274	-5.274	0.000	0.000	0.000	0.000
406	A	406	ALA	0	-0.064	-0.044	61.787	0.071	0.071	0.000	0.000	0.000	0.000
407	A	407	ARG	1	0.953	0.994	64.252	4.683	4.683	0.000	0.000	0.000	0.000
408	A	408	ASP	-1	-0.845	-0.931	67.004	-4.482	-4.482	0.000	0.000	0.000	0.000
409	A	409	PHE	0	0.021	0.033	66.802	-0.092	-0.092	0.000	0.000	0.000	0.000
410	A	410	ARG	1	0.887	0.955	63.344	5.029	5.029	0.000	0.000	0.000	0.000
411	A	411	TYR	0	0.016	-0.006	64.675	-0.061	-0.061	0.000	0.000	0.000	0.000
412	A	412	PHE	0	-0.009	-0.006	61.169	0.047	0.047	0.000	0.000	0.000	0.000
413	A	413	ASN	0	0.004	-0.009	65.587	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	ILE	0	0.073	0.044	63.675	0.024	0.024	0.000	0.000	0.000	0.000
415	A	415	PRO	0	0.043	0.027	66.828	-0.024	-0.024	0.000	0.000	0.000	0.000
416	A	416	LYS	1	0.976	0.994	69.050	4.654	4.654	0.000	0.000	0.000	0.000
417	A	417	GLN	0	0.007	0.012	64.374	-0.086	-0.086	0.000	0.000	0.000	0.000
418	A	418	SER	0	0.041	0.032	66.315	-0.021	-0.021	0.000	0.000	0.000	0.000
419	A	419	GLN	0	0.001	-0.002	67.321	-0.014	-0.014	0.000	0.000	0.000	0.000
420	A	420	GLN	0	-0.012	-0.002	68.117	0.028	0.028	0.000	0.000	0.000	0.000
421	A	421	TYR	0	-0.022	-0.031	63.729	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	422	ASP	-1	-0.753	-0.869	64.569	-5.026	-5.026	0.000	0.000	0.000	0.000
423	A	423	PRO	0	0.011	0.018	66.483	0.048	0.048	0.000	0.000	0.000	0.000
424	A	424	GLN	0	0.038	0.013	69.251	0.004	0.004	0.000	0.000	0.000	0.000
425	A	425	GLY	0	-0.003	0.012	68.187	0.040	0.040	0.000	0.000	0.000	0.000
426	A	426	THR	0	-0.008	-0.011	63.937	0.015	0.015	0.000	0.000	0.000	0.000
427	A	427	TYR	0	-0.051	-0.082	56.967	0.004	0.004	0.000	0.000	0.000	0.000
428	A	428	LEU	0	-0.030	-0.020	62.236	-0.058	-0.058	0.000	0.000	0.000	0.000
429	A	429	ARG	1	0.765	0.874	64.174	4.573	4.573	0.000	0.000	0.000	0.000
430	A	430	HIS	0	-0.066	-0.005	56.942	0.077	0.077	0.000	0.000	0.000	0.000
431	A	431	TRP	0	0.001	-0.015	53.803	-0.049	-0.049	0.000	0.000	0.000	0.000
432	A	432	LEU	0	-0.061	-0.017	60.253	-0.044	-0.044	0.000	0.000	0.000	0.000
433	A	433	PRO	0	0.024	0.009	61.556	0.092	0.092	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.759	-0.860	64.079	-5.006	-5.006	0.000	0.000	0.000	0.000
435	A	435	LEU	0	-0.028	-0.023	66.805	0.095	0.095	0.000	0.000	0.000	0.000
436	A	436	LYS	1	0.915	0.967	66.698	4.694	4.694	0.000	0.000	0.000	0.000
437	A	437	ASN	0	-0.001	-0.016	68.641	0.018	0.018	0.000	0.000	0.000	0.000
438	A	438	LEU	0	-0.011	0.017	71.397	0.077	0.077	0.000	0.000	0.000	0.000
439	A	439	PRO	0	0.004	0.020	72.904	-0.055	-0.055	0.000	0.000	0.000	0.000
440	A	440	GLY	0	0.024	0.005	75.137	-0.008	-0.008	0.000	0.000	0.000	0.000
441	A	441	ASP	-1	-0.871	-0.944	73.838	-4.287	-4.287	0.000	0.000	0.000	0.000
442	A	442	LYS	1	0.857	0.888	73.687	3.987	3.987	0.000	0.000	0.000	0.000
443	A	443	ILE	0	-0.021	0.008	68.353	-0.031	-0.031	0.000	0.000	0.000	0.000
444	A	444	HIS	1	0.796	0.884	68.268	4.598	4.598	0.000	0.000	0.000	0.000
445	A	445	GLN	0	-0.054	-0.030	70.412	-0.030	-0.030	0.000	0.000	0.000	0.000
446	A	446	PRO	0	0.068	0.053	69.930	0.077	0.077	0.000	0.000	0.000	0.000
447	A	447	TRP	0	0.022	-0.001	69.891	0.028	0.028	0.000	0.000	0.000	0.000
448	A	448	LEU	0	-0.027	-0.010	75.100	0.065	0.065	0.000	0.000	0.000	0.000
449	A	449	LEU	0	-0.034	0.006	74.109	0.061	0.061	0.000	0.000	0.000	0.000
450	A	450	SER	0	0.014	-0.017	78.294	0.011	0.011	0.000	0.000	0.000	0.000
451	A	451	ALA	0	0.036	0.003	80.494	-0.037	-0.037	0.000	0.000	0.000	0.000
452	A	452	THR	0	0.003	0.001	81.760	-0.016	-0.016	0.000	0.000	0.000	0.000
453	A	453	GLU	-1	-0.744	-0.826	79.047	-4.050	-4.050	0.000	0.000	0.000	0.000
454	A	454	GLN	0	-0.009	-0.008	76.408	-0.063	-0.063	0.000	0.000	0.000	0.000
455	A	455	LYS	1	0.942	0.980	77.000	3.928	3.928	0.000	0.000	0.000	0.000
456	A	456	GLN	0	-0.027	-0.009	79.080	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	457	TRP	0	0.001	-0.023	75.248	-0.019	-0.019	0.000	0.000	0.000	0.000
458	A	458	GLY	0	0.015	0.022	74.311	-0.062	-0.062	0.000	0.000	0.000	0.000
459	A	459	VAL	0	-0.012	-0.017	71.070	-0.070	-0.070	0.000	0.000	0.000	0.000
460	A	460	GLN	0	-0.025	-0.018	73.351	0.095	0.095	0.000	0.000	0.000	0.000
461	A	461	LEU	0	-0.037	-0.032	72.615	-0.066	-0.066	0.000	0.000	0.000	0.000
462	A	462	GLY	0	-0.072	-0.040	70.738	0.047	0.047	0.000	0.000	0.000	0.000
463	A	463	VAL	0	-0.065	-0.023	70.349	-0.015	-0.015	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.820	-0.892	68.837	-4.578	-4.578	0.000	0.000	0.000	0.000
465	A	465	TYR	0	-0.025	-0.054	65.100	-0.056	-0.056	0.000	0.000	0.000	0.000
466	A	466	PRO	0	0.013	0.025	65.282	0.086	0.086	0.000	0.000	0.000	0.000
467	A	467	ARG	1	0.933	0.960	68.584	4.322	4.322	0.000	0.000	0.000	0.000
468	A	468	PRO	0	-0.038	-0.021	69.063	-0.051	-0.051	0.000	0.000	0.000	0.000
469	A	469	CYS	0	-0.005	0.014	65.753	0.029	0.029	0.000	0.000	0.000	0.000
470	A	470	VAL	0	-0.006	0.003	67.302	0.008	0.008	0.000	0.000	0.000	0.000
471	A	471	ASN	0	0.048	0.046	69.842	-0.014	-0.014	0.000	0.000	0.000	0.000
472	A	472	PHE	0	0.051	0.033	67.276	-0.025	-0.025	0.000	0.000	0.000	0.000
473	A	473	HIS	0	0.019	0.007	71.172	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	GLN	0	0.031	-0.003	73.532	-0.048	-0.048	0.000	0.000	0.000	0.000
475	A	475	SER	0	-0.004	0.000	68.426	-0.028	-0.028	0.000	0.000	0.000	0.000
476	A	476	VAL	0	0.004	0.010	68.622	-0.046	-0.046	0.000	0.000	0.000	0.000
477	A	477	GLU	-1	-0.786	-0.871	70.208	-4.424	-4.424	0.000	0.000	0.000	0.000
478	A	478	ALA	0	-0.098	-0.034	70.600	0.029	0.029	0.000	0.000	0.000	0.000
479	A	479	ARG	1	0.871	0.927	62.709	5.093	5.093	0.000	0.000	0.000	0.000
480	A	480	ARG	1	0.846	0.880	68.264	4.432	4.432	0.000	0.000	0.000	0.000
481	A	481	LYS	1	0.853	0.925	70.227	4.389	4.389	0.000	0.000	0.000	0.000
482	A	482	ILE	0	-0.091	-0.039	66.105	0.011	0.011	0.000	0.000	0.000	0.000
483	A	483	GLU	-2	-1.862	-1.916	67.876	-9.401	-9.401	0.000	0.000	0.000	0.000

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