FMO DATABASE

FMODB ID: N219Q

Calculation Name: 2QYG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QYG

Chain ID: A

ChEMBL ID:

UniProt ID: Q6ND47

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	429
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7106042.306189
FMO2-HF: Nuclear repulsion	6942652.140814
FMO2-HF: Total energy	-163390.165375
FMO2-MP2: Total energy	-163862.224898

3D Structure

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.
-22.083	-13.255	19.321	-6.089	-22.063	-0.044

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 : 0 / q_Mulliken : -0.052 / q_NPA : -0.016

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	PRO	0	-0.016	0.005	3.398	-2.218	0.498	0.015	-1.141	-1.590	0.000
4	A	4	ASP	-1	-0.863	-0.947	4.090	-2.130	-2.032	0.000	-0.045	-0.053	0.000
5	A	5	ASP	-1	-0.775	-0.864	2.555	0.690	1.513	0.382	-0.257	-0.949	0.001
6	A	6	ILE	0	0.014	-0.001	2.256	-2.636	-1.319	5.003	-2.310	-4.010	-0.013
7	A	7	ALA	0	0.007	-0.007	2.897	3.769	1.225	0.074	2.928	-0.458	-0.001
8	A	8	GLY	0	-0.035	-0.012	4.827	0.226	0.226	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.015	-0.010	2.179	-0.409	0.272	2.488	-0.654	-2.515	-0.005
10	A	10	TYR	0	-0.038	-0.010	5.767	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.015	0.001	8.862	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.852	0.915	12.474	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.833	0.878	16.096	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.005	-0.003	18.789	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.823	-0.897	15.019	0.090	0.090	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.039	-0.018	14.017	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.835	-0.914	18.178	0.126	0.126	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.020	-0.012	18.423	0.020	0.020	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.807	-0.897	20.731	0.114	0.114	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.131	-0.067	19.534	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.012	-0.015	13.748	0.048	0.048	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.018	-0.003	18.497	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.817	-0.880	17.643	0.121	0.121	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.012	-0.008	14.537	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.781	-0.831	16.364	0.034	0.034	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.015	-0.012	14.002	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.761	-0.845	15.741	-0.137	-0.137	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.023	-0.020	9.841	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.789	-0.857	14.906	-0.292	-0.292	0.000	0.000	0.000	0.000
30	A	30	CYS	0	0.010	0.013	10.189	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.034	-0.014	11.771	0.089	0.089	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.010	0.009	10.465	-0.205	-0.205	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.818	-0.914	7.409	-1.523	-1.523	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.030	0.009	8.079	-0.272	-0.272	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.023	-0.014	7.715	0.198	0.198	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.811	-0.937	3.048	-9.617	-7.654	0.256	-0.934	-1.286	-0.008
37	A	37	ALA	0	-0.027	0.010	3.369	-1.288	-0.495	0.035	-0.299	-0.529	-0.002
38	A	38	ALA	0	0.022	-0.001	5.928	0.393	0.393	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.003	0.011	2.921	0.869	-0.718	4.075	-0.710	-1.779	0.004
40	A	40	HIS	0	-0.004	-0.024	2.584	-3.274	-0.968	6.453	-2.211	-6.548	-0.019
41	A	41	LEU	0	0.004	0.019	3.588	0.699	0.684	0.024	0.183	-0.191	0.000
42	A	42	CYS	0	-0.080	-0.023	6.053	-0.341	-0.341	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.005	-0.010	3.470	-1.040	-0.405	0.359	-0.257	-0.737	0.000
44	A	44	GLU	-1	-0.835	-0.918	4.639	0.021	0.218	-0.001	-0.025	-0.171	0.000
45	A	45	GLN	0	-0.046	-0.001	7.917	-0.259	-0.259	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.059	-0.046	9.022	-0.108	-0.108	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.059	-0.033	8.039	0.045	0.045	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.039	0.040	6.308	-0.207	-0.207	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.081	-0.045	5.995	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.057	-0.028	3.082	-1.572	-0.297	0.158	-0.330	-1.104	-0.001
51	A	51	ARG	1	0.790	0.866	6.934	-1.260	-1.260	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.844	0.913	11.443	-0.385	-0.385	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.030	-0.034	13.501	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.016	0.016	13.997	0.056	0.056	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.044	-0.022	15.079	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.887	-0.940	13.694	0.471	0.471	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.834	-0.913	13.937	0.484	0.484	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.780	-0.866	8.773	0.702	0.702	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.014	0.015	11.401	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.825	0.894	3.718	-0.888	-0.718	0.000	-0.027	-0.143	0.000
61	A	61	PRO	0	0.014	0.000	9.764	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.893	0.967	12.087	-0.336	-0.336	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.013	-0.004	12.761	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.028	0.039	7.975	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.011	-0.006	10.024	-0.177	-0.177	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.812	0.890	8.609	-0.300	-0.300	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.014	0.006	8.368	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.042	-0.021	10.816	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.910	-0.941	14.274	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.004	-0.009	10.721	0.031	0.031	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.003	0.013	14.688	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.021	-0.004	13.866	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.943	-0.960	16.015	-0.212	-0.212	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.025	-0.013	18.297	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.877	0.918	18.059	0.341	0.341	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.011	-0.014	20.635	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.039	-0.015	22.592	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.001	0.014	19.868	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.029	-0.004	14.610	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.115	-0.085	20.110	0.026	0.026	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.015	-0.006	22.147	0.028	0.028	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.035	-0.011	22.123	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.015	0.004	18.849	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.949	-0.955	18.815	-0.282	-0.282	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.022	-0.023	13.801	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.005	0.010	11.405	0.039	0.039	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.035	0.014	10.588	-0.124	-0.124	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.914	0.948	12.525	0.580	0.580	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.022	0.019	13.639	-0.105	-0.105	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.003	0.001	14.783	0.056	0.056	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	0.008	14.835	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.023	-0.012	13.076	0.132	0.132	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.001	0.012	15.003	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.024	-0.008	13.147	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.861	0.911	15.209	0.174	0.174	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.007	-0.001	11.333	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.014	0.000	14.557	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.018	-0.024	10.190	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.016	0.017	13.459	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.011	-0.022	13.121	0.117	0.117	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.000	0.022	13.516	-0.069	-0.069	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.002	-0.012	16.438	0.020	0.020	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.003	-0.007	19.613	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.046	-0.036	13.742	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.001	0.002	17.033	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.002	0.012	21.089	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.020	0.019	24.139	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.812	0.886	24.675	-0.176	-0.176	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.083	0.036	24.639	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.035	0.008	24.363	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.006	0.016	21.630	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.046	0.044	20.047	0.018	0.018	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.016	-0.004	19.475	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.040	-0.042	19.455	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.015	0.026	15.601	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.016	-0.028	15.128	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.064	-0.036	16.784	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.045	0.041	16.373	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.898	-0.965	13.525	0.043	0.043	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.011	0.001	10.433	-0.080	-0.080	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.032	-0.005	9.998	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.041	-0.029	12.258	-0.095	-0.095	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.024	-0.007	12.612	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.027	0.015	7.998	-0.130	-0.130	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.015	-0.015	5.507	0.096	0.096	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.006	0.009	7.151	-0.243	-0.243	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.032	-0.020	7.701	0.119	0.119	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.001	0.002	11.350	0.099	0.099	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.050	-0.019	14.959	0.076	0.076	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.026	0.009	12.394	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.734	0.845	16.045	0.099	0.099	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.007	0.021	17.594	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLN	0	0.013	-0.010	19.009	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.819	-0.907	20.814	0.025	0.025	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.021	-0.006	20.585	0.015	0.015	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.725	0.833	20.745	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.017	-0.006	22.521	0.018	0.018	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.037	0.033	22.577	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.833	-0.921	25.479	0.062	0.062	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.023	-0.007	26.040	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.054	-0.031	23.646	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.005	-0.013	26.850	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.008	-0.006	29.764	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.041	0.001	29.370	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.055	-0.041	26.828	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.809	-0.894	32.656	0.059	0.059	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.070	0.043	34.698	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.002	0.022	35.829	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.862	0.945	38.876	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.055	-0.032	42.030	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.024	0.005	41.472	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.026	-0.007	41.101	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.005	0.006	44.153	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.068	0.030	46.031	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.037	-0.026	44.843	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.766	0.849	47.484	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.950	-0.964	50.110	0.015	0.015	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.863	0.925	49.979	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.013	-0.014	50.649	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.001	0.002	54.195	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.060	-0.013	52.043	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.027	0.007	51.736	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.901	-0.947	51.873	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.794	0.870	51.776	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.008	0.032	48.391	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.017	-0.012	47.983	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.012	-0.022	49.131	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.044	0.009	45.753	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.044	0.010	50.267	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.088	-0.039	47.066	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.042	0.029	50.237	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.804	0.908	48.220	0.011	0.011	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.025	-0.002	54.069	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.052	-0.046	49.573	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.026	0.008	48.351	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.010	0.005	52.136	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.068	-0.020	55.513	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.066	0.037	56.770	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.067	0.005	57.842	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.011	-0.002	59.304	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.010	-0.007	60.784	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.012	-0.002	52.563	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.053	0.023	58.575	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.881	-0.931	60.384	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.032	-0.011	57.883	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.038	0.016	57.377	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.045	-0.043	58.284	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.043	-0.026	61.643	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.054	-0.028	57.111	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	TRP	0	0.024	-0.003	54.977	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.016	-0.018	59.160	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.014	0.008	61.844	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.011	0.011	59.342	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.060	-0.008	53.698	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.732	-0.817	52.721	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.029	-0.020	48.796	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.009	0.016	52.447	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.795	0.888	44.837	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.672	-0.789	48.403	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.758	-0.877	46.260	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.810	-0.897	41.275	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.050	-0.029	43.294	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.067	-0.024	45.009	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.079	0.048	45.312	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.797	-0.876	47.297	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.009	0.000	49.189	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.881	-0.944	51.712	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	TRP	0	-0.003	-0.005	50.931	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.095	-0.054	54.192	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.054	0.064	53.769	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.016	-0.011	49.315	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.007	0.003	53.193	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.899	-0.956	56.113	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.748	0.836	49.732	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.012	0.001	53.901	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.012	0.024	55.869	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.001	0.000	59.553	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.037	-0.024	54.921	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.040	0.037	57.991	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.861	-0.929	58.739	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.052	-0.015	60.427	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	CYS	0	-0.044	-0.008	57.380	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.812	0.872	59.326	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.843	0.910	62.167	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.038	0.023	61.231	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.070	-0.033	60.379	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.010	-0.010	62.234	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.839	-0.896	65.823	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.064	-0.052	62.995	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.012	0.008	64.930	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.020	-0.002	59.153	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.017	0.026	56.574	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.866	0.945	56.397	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.002	-0.010	50.625	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	TYR	0	0.013	-0.015	52.265	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.045	-0.020	45.840	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.048	0.026	49.237	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.069	-0.042	43.933	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.012	0.001	43.555	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.053	-0.043	39.768	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.800	-0.875	42.030	0.011	0.011	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.876	-0.948	39.304	0.021	0.021	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.034	-0.029	36.155	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.919	-0.958	39.512	0.031	0.031	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.782	0.841	42.368	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.053	-0.012	38.916	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.012	-0.016	43.471	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.860	-0.913	45.323	0.018	0.018	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.006	-0.004	46.296	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	HIS	0	-0.007	-0.011	45.863	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.829	-0.880	47.842	0.024	0.024	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.001	-0.001	50.997	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.031	0.021	50.090	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.011	-0.011	49.859	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.045	-0.016	52.734	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.033	-0.019	55.622	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.002	0.005	55.669	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.057	-0.013	50.945	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.032	0.016	52.049	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.028	-0.038	47.199	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.010	0.011	45.224	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.011	42.138	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.029	0.013	38.639	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.016	-0.030	37.874	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.003	0.000	34.072	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.020	-0.008	27.790	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.032	-0.027	32.546	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.058	0.049	34.930	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.029	0.033	31.419	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.025	-0.014	28.661	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.009	-0.012	29.908	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.030	0.030	31.796	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.004	0.006	34.574	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.805	0.896	30.579	-0.078	-0.078	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.050	-0.015	35.129	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.054	0.027	37.355	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.824	0.902	37.406	-0.045	-0.045	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.841	0.918	35.052	-0.066	-0.066	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.030	-0.017	41.112	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.027	0.003	43.329	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.006	-0.018	44.997	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.068	-0.022	47.056	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.010	-0.008	44.760	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.012	0.023	40.239	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.026	-0.025	41.234	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.014	0.018	36.693	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	HIS	0	0.051	0.016	38.727	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	PHE	0	0.003	-0.011	35.013	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.009	0.004	34.870	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.027	-0.004	28.348	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.035	0.019	29.605	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.003	0.017	29.252	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.043	-0.018	29.525	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.031	0.018	24.310	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.015	-0.005	24.578	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.864	0.941	26.750	0.049	0.049	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.004	0.002	24.589	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.035	0.009	24.665	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.013	-0.011	21.189	0.018	0.018	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.007	-0.002	17.598	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.025	0.031	19.730	0.017	0.017	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.025	-0.028	20.164	0.008	0.008	0.000	0.000	0.000	0.000
303	A	303	HIS	0	0.038	0.034	22.635	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.047	0.001	25.139	0.009	0.009	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.817	0.886	24.816	0.023	0.023	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.016	0.017	22.765	0.009	0.009	0.000	0.000	0.000	0.000
307	A	307	MET	0	0.015	0.004	25.014	0.010	0.010	0.000	0.000	0.000	0.000
308	A	308	THR	0	0.000	-0.004	28.330	0.004	0.004	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.781	0.863	26.173	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.025	0.010	24.494	0.006	0.006	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.014	-0.016	28.863	0.002	0.002	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.769	0.850	32.477	-0.027	-0.027	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.032	-0.006	28.405	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.040	-0.025	31.235	0.004	0.004	0.000	0.000	0.000	0.000
315	A	315	GLY	0	-0.007	-0.018	32.669	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.035	-0.002	34.901	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.721	-0.860	37.927	0.026	0.026	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.037	-0.013	40.359	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	VAL	0	0.017	0.000	34.895	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.004	0.012	38.293	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.067	-0.022	35.727	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	PRO	0	0.020	0.000	34.147	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.073	0.020	37.157	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	PHE	0	-0.009	-0.001	39.143	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.045	0.027	41.306	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.028	0.003	40.907	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.943	0.963	40.655	0.027	0.027	0.000	0.000	0.000	0.000
328	A	328	MET	0	0.012	0.024	38.609	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	MET	0	-0.077	-0.024	36.263	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.023	0.002	32.747	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.012	0.014	30.568	0.002	0.002	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.772	-0.879	33.824	-0.033	-0.033	0.000	0.000	0.000	0.000
333	A	333	HIS	0	0.026	-0.004	28.953	0.004	0.004	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.773	-0.866	27.535	-0.053	-0.053	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.005	0.000	31.637	0.006	0.006	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.009	-0.007	34.940	0.005	0.005	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.775	-0.866	29.178	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	338	CYS	0	-0.076	-0.014	31.791	0.005	0.005	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.026	-0.004	33.207	0.005	0.005	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.901	0.961	32.850	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.035	0.027	30.716	0.005	0.005	0.000	0.000	0.000	0.000
342	A	342	CYS	0	-0.077	-0.028	32.392	0.005	0.005	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.006	-0.010	35.781	0.003	0.003	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.867	-0.911	31.181	0.013	0.013	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.020	0.003	34.342	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	MET	0	-0.009	0.001	30.161	0.002	0.002	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.148	0.083	32.573	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	PRO	0	-0.076	-0.036	32.893	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.056	-0.013	32.005	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.920	0.945	35.292	-0.037	-0.037	0.000	0.000	0.000	0.000
351	A	351	PRO	0	0.046	0.040	37.089	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	CYS	0	-0.017	-0.003	36.812	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.016	0.002	39.207	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.023	0.019	38.400	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.018	-0.022	39.910	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.039	0.011	39.986	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.025	0.034	40.511	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.069	0.005	41.799	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.134	-0.060	43.927	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.800	-0.860	45.914	-0.019	-0.019	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.034	-0.032	48.671	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.058	0.016	52.182	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.006	0.012	53.482	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.062	-0.067	48.163	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	LEU	0	0.038	0.029	48.879	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.725	-0.840	49.622	-0.018	-0.018	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.058	-0.025	44.448	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.002	-0.007	44.066	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	TYR	0	0.037	0.020	45.028	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.799	0.866	46.385	0.021	0.021	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.768	0.878	41.546	0.033	0.033	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.018	-0.006	41.379	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	GLY	0	-0.016	0.005	42.534	0.002	0.002	0.000	0.000	0.000	0.000
374	A	374	SER	0	-0.037	-0.019	43.503	0.002	0.002	0.000	0.000	0.000	0.000
375	A	375	ALA	0	0.077	0.021	46.146	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.877	-0.918	43.822	0.005	0.005	0.000	0.000	0.000	0.000
377	A	377	PHE	0	0.003	-0.007	43.156	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.015	0.011	44.211	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	PHE	0	-0.001	-0.007	45.132	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	380	VAL	0	0.018	-0.002	44.894	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	PRO	0	0.007	0.023	47.671	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	GLY	0	0.044	0.023	50.285	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	ARG	1	0.918	0.954	51.393	0.020	0.020	0.000	0.000	0.000	0.000
384	A	384	GLY	0	0.027	0.018	52.549	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	VAL	0	0.021	0.005	54.313	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.028	0.004	53.516	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	GLY	0	-0.029	-0.009	56.325	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	HIS	0	-0.040	-0.002	57.537	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	389	PRO	0	-0.024	-0.021	59.604	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	MET	0	-0.037	-0.005	63.018	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.032	0.030	62.574	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.013	-0.011	59.161	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ALA	0	0.030	0.033	59.808	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ALA	0	0.082	0.031	61.631	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.023	-0.004	59.027	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	ALA	0	0.006	0.014	57.153	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.030	-0.027	58.210	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.075	-0.045	58.407	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	ILE	0	-0.035	-0.025	53.164	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.843	0.927	56.026	0.002	0.002	0.000	0.000	0.000	0.000
401	A	401	GLN	0	0.092	0.021	58.051	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.028	-0.010	55.521	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	TRP	0	0.017	-0.007	50.887	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.899	-0.959	55.867	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	405	ALA	0	-0.052	-0.015	58.302	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	ILE	0	0.006	-0.002	52.425	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	ALA	0	-0.047	-0.016	56.076	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	ALA	0	-0.022	-0.002	57.082	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	GLY	0	-0.030	-0.011	57.315	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	ILE	0	-0.070	-0.026	58.398	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	PRO	0	-0.008	0.001	57.545	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	VAL	0	0.062	0.011	55.417	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	PRO	0	-0.048	-0.034	57.825	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	ASP	-1	-0.883	-0.948	60.761	-0.016	-0.016	0.000	0.000	0.000	0.000
415	A	415	HIS	0	0.046	0.025	61.465	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	ALA	0	0.008	-0.007	61.518	0.001	0.001	0.000	0.000	0.000	0.000
417	A	417	ALA	0	-0.061	-0.017	63.542	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.061	-0.028	66.596	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	HIS	0	-0.031	-0.011	64.408	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.017	0.005	65.054	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.802	-0.896	62.972	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.046	0.027	58.458	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.006	0.011	60.933	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	424	ALA	0	-0.078	-0.043	62.953	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	ALA	0	0.015	0.001	57.749	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.021	-0.009	57.237	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.899	0.952	58.558	0.013	0.013	0.000	0.000	0.000	0.000
428	A	428	ALA	0	-0.029	0.002	58.782	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	PHE	0	-0.100	-0.043	53.789	-0.002	-0.002	0.000	0.000	0.000	0.000

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