FMO DATABASE

FMODB ID: 52JZZ

Calculation Name: 5N9J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N9J

Chain ID: A

ChEMBL ID:

UniProt ID: P87310

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	566
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8546079.064127
FMO2-HF: Nuclear repulsion	8321241.271303
FMO2-HF: Total energy	-224837.792824
FMO2-MP2: Total energy	-225504.752745

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:2:GLU)

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

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.
-56.386	-54.135	3.541	-2.469	-3.322	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.931 / q_NPA : -0.976

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	PRO	0	0.026	0.026	2.282	1.963	4.033	3.542	-2.461	-3.151	-0.008
4	A	5	ALA	0	0.026	0.007	4.104	-7.126	-6.945	-0.001	-0.008	-0.171	0.000
5	A	6	ILE	0	-0.023	-0.013	5.899	-2.564	-2.564	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.048	-0.013	9.338	0.077	0.077	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.003	-0.015	12.043	-0.889	-0.889	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.036	-0.026	13.681	-0.808	-0.808	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.007	-0.012	17.100	0.083	0.083	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.949	-0.964	19.466	12.074	12.074	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.016	-0.005	22.940	0.131	0.131	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.066	-0.042	20.041	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.038	0.022	24.438	-0.103	-0.103	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.017	0.005	24.282	0.123	0.123	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.032	0.018	25.754	-0.414	-0.414	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.005	-0.010	26.059	-0.376	-0.376	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.819	-0.908	28.455	10.216	10.216	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.037	-0.011	29.883	-0.391	-0.391	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.033	-0.038	31.619	-0.358	-0.358	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.920	-0.940	33.158	8.727	8.727	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.019	-0.013	34.266	-0.366	-0.366	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.018	-0.003	36.280	-0.298	-0.298	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.025	-0.015	37.740	-0.314	-0.314	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.015	-0.004	38.783	-0.204	-0.204	0.000	0.000	0.000	0.000
25	A	26	HIS	0	0.007	0.005	40.682	-0.258	-0.258	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.007	0.007	42.231	-0.204	-0.204	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.001	-0.011	42.787	-0.208	-0.208	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.029	0.018	45.147	-0.277	-0.277	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.839	-0.901	46.335	6.543	6.543	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.039	-0.011	48.280	-0.158	-0.158	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.024	0.002	49.743	-0.150	-0.150	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.004	0.003	51.044	-0.170	-0.170	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.011	-0.026	52.133	-0.147	-0.147	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.058	-0.023	54.292	-0.134	-0.134	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.922	-0.955	55.999	5.540	5.540	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.014	-0.018	57.643	-0.119	-0.119	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.001	0.002	57.121	-0.107	-0.107	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.083	-0.038	60.336	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.052	0.027	63.093	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.068	-0.006	61.215	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.070	0.026	64.797	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.010	0.001	64.910	0.094	0.094	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.059	0.016	64.272	0.076	0.076	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.888	-0.954	62.316	5.048	5.048	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.909	0.962	60.941	-4.847	-4.847	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.959	0.976	59.510	-4.860	-4.860	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.954	0.989	58.684	-5.041	-5.041	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.988	0.989	55.895	-5.430	-5.430	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.035	0.025	54.769	0.116	0.116	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.020	-0.016	53.791	0.120	0.120	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.964	-0.976	53.047	6.062	6.062	0.000	0.000	0.000	0.000
52	A	53	TRP	0	0.034	0.022	47.414	0.077	0.077	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.003	-0.006	49.195	0.162	0.162	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.032	-0.022	48.264	0.168	0.168	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.835	0.908	46.194	-6.482	-6.482	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.045	0.013	44.746	0.226	0.226	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.985	0.995	43.456	-6.574	-6.574	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.019	0.023	42.844	0.189	0.189	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.007	-0.004	40.581	0.241	0.241	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.005	-0.014	38.999	0.183	0.183	0.000	0.000	0.000	0.000
61	A	62	MET	0	-0.048	-0.025	38.071	0.181	0.181	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.934	0.978	36.647	-7.518	-7.518	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.068	0.026	33.933	0.286	0.286	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.040	-0.003	33.367	0.261	0.261	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.019	-0.019	32.804	0.237	0.237	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.016	0.013	29.231	0.286	0.286	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.035	0.000	29.072	0.369	0.369	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.909	0.952	28.475	-8.354	-8.354	0.000	0.000	0.000	0.000
69	A	70	TRP	0	0.030	0.010	23.736	0.339	0.339	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.036	0.034	23.947	0.471	0.471	0.000	0.000	0.000	0.000
71	A	72	HIS	0	-0.026	-0.002	22.660	0.724	0.724	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.006	-0.001	21.236	0.620	0.620	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.038	-0.013	20.759	0.687	0.687	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.029	0.011	16.208	0.553	0.553	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.016	-0.005	16.094	1.015	1.015	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.044	0.029	16.822	0.504	0.504	0.000	0.000	0.000	0.000
77	A	78	HIS	1	0.875	0.953	16.252	-16.634	-16.634	0.000	0.000	0.000	0.000
78	A	79	ARG	1	1.019	1.001	11.133	-19.635	-19.635	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.056	-0.021	14.186	0.389	0.389	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.021	0.010	16.554	0.143	0.143	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.751	-0.870	12.857	18.971	18.971	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.015	0.008	12.036	0.380	0.380	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.029	-0.023	14.177	-0.304	-0.304	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.014	0.014	16.013	-0.528	-0.528	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.022	0.017	13.337	-0.494	-0.494	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.002	-0.009	15.122	-0.643	-0.643	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.035	-0.036	17.647	-1.296	-1.296	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.062	0.040	18.706	-0.633	-0.633	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.010	0.002	16.005	-0.368	-0.368	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.910	0.966	19.639	-13.362	-13.362	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.005	-0.015	22.600	-0.492	-0.492	0.000	0.000	0.000	0.000
92	A	93	CYS	0	-0.007	0.002	20.645	-0.372	-0.372	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.021	-0.001	22.547	-0.483	-0.483	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.008	-0.013	25.465	-0.438	-0.438	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.028	0.011	25.308	-0.774	-0.774	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.027	0.030	26.042	-0.320	-0.320	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.010	-0.011	28.196	-0.409	-0.409	0.000	0.000	0.000	0.000
98	A	99	HIS	0	0.016	0.003	31.164	-0.430	-0.430	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.029	0.024	29.153	-0.312	-0.312	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.003	-0.018	30.765	-0.284	-0.284	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.069	-0.033	33.865	-0.365	-0.365	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.889	-0.936	35.481	8.295	8.295	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.028	0.021	33.463	-0.266	-0.266	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.941	0.979	37.414	-7.677	-7.677	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.038	-0.028	39.869	-0.320	-0.320	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.016	-0.007	37.798	-0.267	-0.267	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.019	0.002	41.228	-0.191	-0.191	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.129	-0.068	42.986	-0.246	-0.246	0.000	0.000	0.000	0.000
109	A	110	PHE	0	-0.003	-0.013	44.995	-0.195	-0.195	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.003	0.029	44.711	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.891	0.961	46.736	-6.596	-6.596	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.030	0.006	48.981	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.911	0.954	50.446	-6.156	-6.156	0.000	0.000	0.000	0.000
114	A	115	ASN	0	0.016	0.009	55.416	0.033	0.033	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.026	0.001	58.884	0.028	0.028	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.836	-0.896	61.476	4.934	4.934	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.015	-0.015	63.845	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.016	0.024	66.905	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.023	-0.024	65.814	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.006	0.006	66.460	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.018	-0.009	68.343	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.878	-0.961	71.405	4.411	4.411	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.046	-0.033	67.714	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.005	0.016	71.738	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.050	-0.025	73.678	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.086	-0.030	74.007	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.049	0.037	74.593	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.037	-0.049	69.404	0.055	0.055	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.017	0.026	72.168	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.040	0.020	68.256	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.963	0.958	65.381	-4.850	-4.850	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.001	0.013	71.832	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.006	-0.017	75.611	-0.042	-0.042	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.012	-0.008	70.502	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.021	0.015	73.235	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.057	0.023	74.790	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.003	-0.009	74.818	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.023	0.011	75.451	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.944	0.988	77.416	-4.103	-4.103	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.047	-0.013	80.535	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	142	TYR	0	-0.013	-0.016	79.357	-0.050	-0.050	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.089	-0.012	78.660	0.025	0.025	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.007	0.001	81.433	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.060	-0.026	83.535	0.030	0.030	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.900	-0.957	83.871	3.859	3.859	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.007	-0.011	86.210	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.033	-0.016	88.378	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.068	0.047	91.078	0.016	0.016	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.011	-0.020	93.544	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.026	0.013	95.739	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.992	0.986	99.053	-3.276	-3.276	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.108	0.070	91.765	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	154	ILE	0	0.006	-0.007	96.729	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.029	0.039	98.892	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.052	0.019	96.109	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.111	-0.060	96.641	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.041	0.038	99.039	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.027	-0.023	102.426	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.003	-0.006	99.461	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.018	0.027	99.359	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	ASN	0	0.060	0.019	101.677	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	163	MET	0	-0.013	-0.003	103.570	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.037	0.020	98.549	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.015	0.004	102.677	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.944	0.974	104.954	-2.953	-2.953	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.042	-0.014	102.037	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.861	0.911	101.776	-3.208	-3.208	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.043	-0.004	104.383	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.119	-0.059	107.992	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.084	-0.035	104.614	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	172	TYR	0	0.031	0.027	105.076	0.041	0.041	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.924	-0.945	105.324	3.054	3.054	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.044	-0.028	107.797	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.051	-0.009	109.828	0.016	0.016	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.030	0.021	112.224	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.035	0.036	115.224	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.013	0.011	117.691	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.018	-0.023	113.280	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.048	-0.021	115.989	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	HIS	0	-0.024	-0.001	117.239	0.010	0.010	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.014	-0.003	112.806	0.014	0.014	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.044	-0.025	114.573	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.036	-0.011	108.929	0.017	0.017	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.023	-0.017	110.446	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.074	0.038	108.018	0.022	0.022	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.064	-0.063	105.143	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.896	0.964	105.196	-3.023	-3.023	0.000	0.000	0.000	0.000
188	A	189	CYS	0	0.007	0.025	107.747	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.046	0.022	109.464	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.041	0.019	110.591	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.034	-0.015	115.110	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.061	0.035	118.586	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.000	0.013	120.780	0.005	0.005	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.026	-0.039	120.920	0.029	0.029	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.753	-0.860	123.943	2.557	2.557	0.000	0.000	0.000	0.000
196	A	197	PHE	0	-0.066	-0.043	120.880	0.029	0.029	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.046	-0.029	122.960	0.023	0.023	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.025	-0.013	119.538	0.019	0.019	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.002	0.009	120.746	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.005	0.013	115.755	0.024	0.024	0.000	0.000	0.000	0.000
201	A	202	THR	0	0.051	-0.002	115.388	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.016	-0.008	110.957	0.014	0.014	0.000	0.000	0.000	0.000
203	A	204	ASN	0	0.040	-0.018	109.395	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.019	-0.014	106.140	0.017	0.017	0.000	0.000	0.000	0.000
205	A	206	GLN	0	-0.008	-0.029	102.186	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.786	-0.876	98.101	3.324	3.324	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.005	0.015	95.462	0.013	0.013	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.712	0.916	93.800	-3.377	-3.377	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.056	0.011	89.305	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.018	-0.021	88.700	-0.037	-0.037	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.040	-0.014	91.163	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.070	0.020	94.654	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	214	SER	0	0.027	0.008	94.944	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	215	PHE	0	0.026	0.014	89.517	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.056	0.057	95.567	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	217	TRP	0	-0.071	-0.075	98.679	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.005	0.018	94.414	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.120	-0.042	96.099	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.007	0.024	98.818	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.837	-0.916	100.815	3.179	3.179	0.000	0.000	0.000	0.000
221	A	222	PHE	0	0.013	0.050	99.914	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	223	GLN	0	-0.063	-0.063	99.308	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.042	0.004	93.637	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	225	HIS	0	-0.005	-0.022	99.402	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.031	-0.001	99.040	0.019	0.019	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.070	-0.028	102.816	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.849	-0.913	105.397	3.115	3.115	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.062	-0.035	108.217	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.044	-0.028	111.733	0.017	0.017	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.025	-0.007	114.719	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.006	0.028	117.296	0.014	0.014	0.000	0.000	0.000	0.000
232	A	233	PRO	0	-0.030	-0.012	115.473	0.009	0.009	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.031	-0.001	113.176	0.009	0.009	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.993	0.990	110.059	-2.861	-2.861	0.000	0.000	0.000	0.000
235	A	236	TYR	0	0.038	-0.004	109.410	0.020	0.020	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.971	1.004	108.721	-2.962	-2.962	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.053	0.034	105.092	0.014	0.014	0.000	0.000	0.000	0.000
238	A	239	PHE	0	-0.070	-0.024	106.085	0.027	0.027	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.012	-0.004	106.226	0.023	0.023	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.819	-0.914	105.398	3.067	3.067	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.013	0.005	101.349	0.026	0.026	0.000	0.000	0.000	0.000
242	A	243	HIS	0	-0.011	-0.014	102.434	0.031	0.031	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.002	0.007	103.851	0.009	0.009	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.003	-0.031	100.836	0.027	0.027	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.952	-0.975	98.427	3.315	3.315	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.877	-0.937	100.284	3.173	3.173	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.065	-0.014	101.257	0.007	0.007	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.016	-0.015	97.016	0.019	0.019	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.063	0.032	97.873	0.029	0.029	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.009	-0.006	98.931	0.009	0.009	0.000	0.000	0.000	0.000
251	A	252	PHE	0	0.015	-0.030	94.836	0.013	0.013	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.090	-0.026	94.149	0.027	0.027	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.060	-0.040	96.197	0.012	0.012	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.089	-0.045	95.900	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	256	LYS	1	1.028	1.021	100.130	-3.173	-3.173	0.000	0.000	0.000	0.000
256	A	257	PRO	0	0.023	0.016	103.913	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.014	-0.005	103.076	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.021	-0.010	106.269	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.051	0.001	109.048	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.054	0.058	105.500	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.026	-0.019	108.383	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	263	TYR	0	0.033	0.003	110.020	-0.029	-0.029	0.000	0.000	0.000	0.000
263	A	264	ASN	0	0.021	0.006	112.345	-0.027	-0.027	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.020	-0.003	109.484	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.010	-0.003	112.182	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	267	HIS	0	0.048	0.022	114.212	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.919	0.965	116.022	-2.814	-2.814	0.000	0.000	0.000	0.000
268	A	269	PHE	0	-0.048	-0.001	114.487	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	270	CYS	0	-0.034	-0.017	116.568	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.014	-0.005	119.647	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.037	0.011	116.780	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	273	GLN	0	0.020	0.028	119.335	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.861	0.945	121.044	-2.560	-2.560	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.005	0.002	123.221	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.010	-0.002	120.080	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.017	0.015	123.838	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.017	0.001	126.194	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	279	SER	0	0.014	0.013	125.959	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	280	GLN	0	0.027	-0.002	123.592	0.002	0.002	0.000	0.000	0.000	0.000
280	A	281	GLN	0	0.039	0.019	128.052	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	282	THR	0	-0.017	-0.014	130.676	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	283	PHE	0	-0.038	-0.026	127.495	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	284	GLN	0	-0.030	-0.018	129.751	0.008	0.008	0.000	0.000	0.000	0.000
284	A	285	LEU	0	0.008	0.007	132.778	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.082	-0.036	133.890	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.894	0.947	129.839	-2.499	-2.499	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.917	-0.945	134.873	2.397	2.397	0.000	0.000	0.000	0.000
288	A	289	SER	0	0.024	0.015	138.012	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	290	TRP	0	0.004	-0.027	139.276	0.002	0.002	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.014	0.038	138.842	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	292	GLY	0	-0.065	-0.042	139.817	0.008	0.008	0.000	0.000	0.000	0.000
292	A	293	HIS	0	-0.063	-0.049	141.361	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	294	LEU	0	0.036	0.010	135.681	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.939	0.989	132.690	-2.432	-2.432	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.034	0.017	131.563	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	297	VAL	0	-0.027	-0.013	127.064	0.009	0.009	0.000	0.000	0.000	0.000
297	A	298	TYR	0	-0.011	-0.030	121.239	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.867	-0.927	122.727	2.620	2.620	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.899	-0.942	117.139	2.791	2.791	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.958	0.963	115.990	-2.724	-2.724	0.000	0.000	0.000	0.000
301	A	302	PRO	0	-0.040	-0.003	116.952	0.015	0.015	0.000	0.000	0.000	0.000
302	A	303	PRO	0	-0.003	-0.002	117.667	-0.024	-0.024	0.000	0.000	0.000	0.000
303	A	304	ARG	1	0.876	0.942	120.611	-2.621	-2.621	0.000	0.000	0.000	0.000
304	A	305	LEU	0	0.038	0.015	124.356	0.004	0.004	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.907	0.966	127.264	-2.555	-2.555	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.013	0.001	130.783	0.004	0.004	0.000	0.000	0.000	0.000
307	A	308	TYR	0	-0.065	-0.034	132.716	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.040	-0.004	136.646	0.008	0.008	0.000	0.000	0.000	0.000
309	A	310	TRP	0	-0.010	-0.007	140.023	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.035	-0.024	139.814	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	312	GLN	0	-0.018	-0.009	141.761	0.005	0.005	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.011	0.009	142.552	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	314	ASN	0	-0.010	-0.012	146.128	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	315	VAL	0	0.024	0.026	149.457	0.001	0.001	0.000	0.000	0.000	0.000
315	A	325	GLY	0	0.013	0.003	139.734	0.004	0.004	0.000	0.000	0.000	0.000
316	A	326	HIS	1	0.817	0.907	139.721	-2.315	-2.315	0.000	0.000	0.000	0.000
317	A	327	TYR	0	-0.072	-0.030	132.636	0.010	0.010	0.000	0.000	0.000	0.000
318	A	328	ILE	0	0.070	0.057	133.770	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	329	HIS	0	-0.024	-0.010	126.964	0.018	0.018	0.000	0.000	0.000	0.000
320	A	330	ILE	0	0.000	0.009	127.014	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	331	PHE	0	-0.011	-0.021	124.344	0.025	0.025	0.000	0.000	0.000	0.000
322	A	332	VAL	0	0.024	0.017	121.202	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	333	ASN	0	-0.025	-0.013	122.599	0.022	0.022	0.000	0.000	0.000	0.000
324	A	334	THR	0	0.022	0.012	119.189	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	335	GLN	0	0.006	0.014	122.211	-0.025	-0.025	0.000	0.000	0.000	0.000
326	A	336	PRO	0	-0.038	-0.023	122.782	0.017	0.017	0.000	0.000	0.000	0.000
327	A	337	ILE	0	0.065	0.039	120.087	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	338	SER	0	0.010	0.007	123.335	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.021	0.014	124.604	0.018	0.018	0.000	0.000	0.000	0.000
330	A	340	PHE	0	0.034	-0.001	124.977	0.013	0.013	0.000	0.000	0.000	0.000
331	A	341	GLU	-1	-0.896	-0.956	123.362	2.665	2.665	0.000	0.000	0.000	0.000
332	A	342	ARG	1	0.926	0.948	116.142	-2.756	-2.756	0.000	0.000	0.000	0.000
333	A	343	THR	0	-0.101	-0.049	120.731	0.010	0.010	0.000	0.000	0.000	0.000
334	A	344	LEU	0	0.003	0.020	121.910	0.011	0.011	0.000	0.000	0.000	0.000
335	A	345	SER	0	0.042	0.035	118.135	0.023	0.023	0.000	0.000	0.000	0.000
336	A	346	SER	0	-0.027	-0.034	116.916	0.011	0.011	0.000	0.000	0.000	0.000
337	A	347	LYS	1	0.939	0.969	111.474	-2.914	-2.914	0.000	0.000	0.000	0.000
338	A	348	ARG	1	0.962	0.972	112.802	-2.868	-2.868	0.000	0.000	0.000	0.000
339	A	349	SER	0	0.064	0.021	114.921	0.001	0.001	0.000	0.000	0.000	0.000
340	A	350	SER	0	0.025	0.025	113.844	-0.011	-0.011	0.000	0.000	0.000	0.000
341	A	351	CYS	0	0.054	-0.007	116.663	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	352	GLU	-1	-0.966	-0.982	112.618	2.846	2.846	0.000	0.000	0.000	0.000
343	A	353	TYR	0	-0.069	-0.014	113.919	0.019	0.019	0.000	0.000	0.000	0.000
344	A	354	ASP	-1	-0.896	-0.946	114.173	2.801	2.801	0.000	0.000	0.000	0.000
345	A	355	HIS	0	-0.038	-0.024	115.918	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	356	PHE	0	0.043	-0.003	116.068	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	357	LEU	0	0.029	0.025	121.791	0.007	0.007	0.000	0.000	0.000	0.000
348	A	358	LEU	0	-0.050	-0.023	124.649	0.012	0.012	0.000	0.000	0.000	0.000
349	A	359	LEU	0	-0.019	-0.014	126.312	-0.018	-0.018	0.000	0.000	0.000	0.000
350	A	360	VAL	0	0.016	-0.004	129.387	0.012	0.012	0.000	0.000	0.000	0.000
351	A	361	GLU	-1	-0.862	-0.938	131.165	2.482	2.482	0.000	0.000	0.000	0.000
352	A	362	TRP	0	-0.061	-0.032	134.441	0.008	0.008	0.000	0.000	0.000	0.000
353	A	363	HIS	0	-0.005	-0.016	132.708	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	364	HIS	0	-0.005	-0.018	137.689	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	365	ASP	-1	-0.893	-0.947	140.616	2.300	2.300	0.000	0.000	0.000	0.000
356	A	366	GLY	0	0.000	0.009	140.807	-0.014	-0.014	0.000	0.000	0.000	0.000
357	A	367	ILE	0	-0.008	-0.006	140.247	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	368	VAL	0	-0.029	-0.021	134.435	0.009	0.009	0.000	0.000	0.000	0.000
359	A	369	GLU	-1	-0.910	-0.951	137.872	2.299	2.299	0.000	0.000	0.000	0.000
360	A	370	HIS	0	-0.041	-0.017	132.976	0.003	0.003	0.000	0.000	0.000	0.000
361	A	371	VAL	0	-0.064	-0.024	135.439	-0.022	-0.022	0.000	0.000	0.000	0.000
362	A	372	PRO	0	-0.005	-0.001	134.911	0.020	0.020	0.000	0.000	0.000	0.000
363	A	373	LEU	0	-0.025	-0.027	130.237	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	374	ASP	-1	-0.865	-0.925	132.820	2.403	2.403	0.000	0.000	0.000	0.000
365	A	375	ASP	-1	-0.862	-0.949	129.831	2.499	2.499	0.000	0.000	0.000	0.000
366	A	376	HIS	0	-0.030	-0.017	130.738	0.017	0.017	0.000	0.000	0.000	0.000
367	A	377	MET	0	-0.050	-0.006	132.769	-0.030	-0.030	0.000	0.000	0.000	0.000
368	A	378	ASP	-1	-0.875	-0.933	133.279	2.432	2.432	0.000	0.000	0.000	0.000
369	A	379	ALA	0	0.071	0.035	132.541	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	380	GLN	0	0.025	0.006	134.558	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	381	HIS	0	-0.002	-0.001	137.929	-0.019	-0.019	0.000	0.000	0.000	0.000
372	A	382	LEU	0	0.059	0.018	134.257	-0.016	-0.016	0.000	0.000	0.000	0.000
373	A	383	LEU	0	0.004	0.004	136.623	-0.013	-0.013	0.000	0.000	0.000	0.000
374	A	384	LEU	0	0.012	0.064	139.321	-0.019	-0.019	0.000	0.000	0.000	0.000
375	A	385	LEU	0	0.010	0.025	139.900	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	386	ILE	0	0.005	-0.011	137.347	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	387	THR	0	-0.060	-0.101	141.898	-0.016	-0.016	0.000	0.000	0.000	0.000
378	A	388	GLN	0	0.004	-0.001	144.264	-0.016	-0.016	0.000	0.000	0.000	0.000
379	A	389	LYS	1	0.980	0.997	141.542	-2.321	-2.321	0.000	0.000	0.000	0.000
380	A	390	HIS	0	0.055	0.045	144.317	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	391	ALA	0	-0.011	-0.015	146.415	-0.015	-0.015	0.000	0.000	0.000	0.000
382	A	392	GLN	0	-0.046	-0.035	149.493	-0.021	-0.021	0.000	0.000	0.000	0.000
383	A	393	LEU	0	0.030	0.031	146.683	-0.016	-0.016	0.000	0.000	0.000	0.000
384	A	394	ILE	0	0.003	0.005	149.512	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	395	LEU	0	-0.035	-0.024	151.783	-0.016	-0.016	0.000	0.000	0.000	0.000
386	A	396	GLU	-1	-0.828	-0.917	154.027	2.067	2.067	0.000	0.000	0.000	0.000
387	A	397	GLN	0	-0.043	-0.006	153.287	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	398	ILE	0	-0.035	-0.021	155.321	-0.015	-0.015	0.000	0.000	0.000	0.000
389	A	399	ARG	1	0.928	0.962	157.936	-2.058	-2.058	0.000	0.000	0.000	0.000
390	A	400	LYS	1	0.920	0.953	157.018	-2.092	-2.092	0.000	0.000	0.000	0.000
391	A	401	GLU	-1	-0.967	-0.973	156.700	2.074	2.074	0.000	0.000	0.000	0.000
392	A	402	LEU	0	-0.072	-0.029	160.989	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	403	HIS	0	-0.055	-0.012	164.024	0.007	0.007	0.000	0.000	0.000	0.000
394	A	404	PRO	0	0.017	0.005	167.638	0.003	0.003	0.000	0.000	0.000	0.000
395	A	405	ASN	0	0.001	-0.021	168.701	0.003	0.003	0.000	0.000	0.000	0.000
396	A	406	ILE	0	-0.042	0.011	166.374	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	407	PHE	0	0.034	0.014	167.921	0.010	0.010	0.000	0.000	0.000	0.000
398	A	408	SER	0	0.005	-0.013	163.613	0.005	0.005	0.000	0.000	0.000	0.000
399	A	409	GLU	-1	-0.919	-0.961	162.657	1.994	1.994	0.000	0.000	0.000	0.000
400	A	410	HIS	0	-0.027	-0.021	154.201	0.009	0.009	0.000	0.000	0.000	0.000
401	A	411	VAL	0	0.038	0.011	157.709	0.004	0.004	0.000	0.000	0.000	0.000
402	A	412	GLY	0	-0.018	0.004	156.564	0.004	0.004	0.000	0.000	0.000	0.000
403	A	413	GLY	0	0.021	0.005	153.448	0.004	0.004	0.000	0.000	0.000	0.000
404	A	414	GLY	0	-0.065	-0.048	154.156	0.010	0.010	0.000	0.000	0.000	0.000
405	A	415	LEU	0	0.000	0.007	156.792	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	416	LYS	1	0.854	0.928	159.844	-1.990	-1.990	0.000	0.000	0.000	0.000
407	A	417	ILE	0	0.021	0.003	163.430	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	418	HIS	0	-0.001	0.013	166.089	-0.013	-0.013	0.000	0.000	0.000	0.000
409	A	419	VAL	0	-0.021	-0.031	169.493	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	420	PHE	0	-0.046	-0.028	172.381	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	421	ASP	-1	-0.915	-0.941	173.440	1.863	1.863	0.000	0.000	0.000	0.000
412	A	422	ASN	0	0.049	0.050	171.307	0.009	0.009	0.000	0.000	0.000	0.000
413	A	423	GLU	-1	-0.880	-0.965	166.421	1.966	1.966	0.000	0.000	0.000	0.000
414	A	424	ILE	0	-0.025	-0.009	163.926	0.002	0.002	0.000	0.000	0.000	0.000
415	A	425	ILE	0	-0.017	-0.016	159.883	0.006	0.006	0.000	0.000	0.000	0.000
416	A	426	VAL	0	0.000	0.003	157.452	0.005	0.005	0.000	0.000	0.000	0.000
417	A	427	LYS	1	0.973	0.992	154.531	-2.086	-2.086	0.000	0.000	0.000	0.000
418	A	428	VAL	0	0.047	0.021	150.731	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	429	ASN	0	0.032	0.054	148.717	0.017	0.017	0.000	0.000	0.000	0.000
420	A	430	SER	0	0.042	0.017	145.451	0.004	0.004	0.000	0.000	0.000	0.000
421	A	431	VAL	0	0.018	0.021	143.635	0.010	0.010	0.000	0.000	0.000	0.000
422	A	432	THR	0	-0.096	-0.088	145.308	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	433	GLY	0	0.062	0.044	147.665	0.003	0.003	0.000	0.000	0.000	0.000
424	A	434	ARG	1	0.912	0.948	148.440	-2.182	-2.182	0.000	0.000	0.000	0.000
425	A	435	LEU	0	-0.017	-0.005	152.010	0.000	0.000	0.000	0.000	0.000	0.000
426	A	436	VAL	0	-0.020	-0.004	154.844	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	437	LEU	0	-0.034	-0.019	157.258	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	438	SER	0	-0.031	-0.007	160.998	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	439	SER	0	-0.034	-0.061	162.703	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	440	SER	0	-0.013	0.012	166.118	0.002	0.002	0.000	0.000	0.000	0.000
431	A	441	ALA	0	0.120	0.074	167.384	0.002	0.002	0.000	0.000	0.000	0.000
432	A	442	SER	0	-0.084	-0.027	169.010	0.001	0.001	0.000	0.000	0.000	0.000
433	A	443	PRO	0	0.050	0.026	163.666	0.006	0.006	0.000	0.000	0.000	0.000
434	A	444	LEU	0	0.007	-0.008	162.578	0.013	0.013	0.000	0.000	0.000	0.000
435	A	445	SER	0	-0.071	-0.049	164.105	0.004	0.004	0.000	0.000	0.000	0.000
436	A	446	PRO	0	0.039	0.033	162.848	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	447	PRO	0	0.079	0.040	166.175	0.002	0.002	0.000	0.000	0.000	0.000
438	A	448	ARG	1	1.003	1.000	167.283	-1.909	-1.909	0.000	0.000	0.000	0.000
439	A	449	HIS	0	0.046	0.011	167.064	0.015	0.015	0.000	0.000	0.000	0.000
440	A	450	LEU	0	0.035	0.025	164.436	0.008	0.008	0.000	0.000	0.000	0.000
441	A	451	ARG	1	0.952	0.984	162.380	-1.989	-1.989	0.000	0.000	0.000	0.000
442	A	452	ALA	0	-0.017	-0.015	162.278	0.012	0.012	0.000	0.000	0.000	0.000
443	A	453	ALA	0	0.020	0.021	163.051	0.008	0.008	0.000	0.000	0.000	0.000
444	A	454	GLU	-1	-0.840	-0.921	157.600	2.082	2.082	0.000	0.000	0.000	0.000
445	A	455	LYS	1	0.904	0.951	155.896	-2.076	-2.076	0.000	0.000	0.000	0.000
446	A	456	ASN	0	0.012	-0.013	158.380	0.015	0.015	0.000	0.000	0.000	0.000
447	A	457	ILE	0	-0.020	-0.009	155.937	0.008	0.008	0.000	0.000	0.000	0.000
448	A	458	ALA	0	-0.023	-0.003	154.301	0.013	0.013	0.000	0.000	0.000	0.000
449	A	459	LEU	0	-0.062	-0.038	153.806	0.014	0.014	0.000	0.000	0.000	0.000
450	A	460	ASN	0	-0.039	-0.013	150.674	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	461	THR	0	-0.016	-0.014	154.352	0.000	0.000	0.000	0.000	0.000	0.000
452	A	462	GLN	0	0.005	0.012	156.928	-0.020	-0.020	0.000	0.000	0.000	0.000
453	A	463	PRO	0	0.081	0.042	156.786	0.007	0.007	0.000	0.000	0.000	0.000
454	A	464	PRO	0	0.040	0.001	155.635	-0.016	-0.016	0.000	0.000	0.000	0.000
455	A	465	ALA	0	0.089	0.059	158.765	-0.013	-0.013	0.000	0.000	0.000	0.000
456	A	466	GLN	0	0.016	0.013	161.207	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	467	ILE	0	-0.043	-0.018	161.284	-0.018	-0.018	0.000	0.000	0.000	0.000
458	A	468	LEU	0	0.027	-0.001	161.065	-0.014	-0.014	0.000	0.000	0.000	0.000
459	A	469	ASN	0	0.063	0.036	164.376	-0.009	-0.009	0.000	0.000	0.000	0.000
460	A	470	ARG	1	0.868	0.941	164.262	-1.992	-1.992	0.000	0.000	0.000	0.000
461	A	471	LEU	0	-0.038	-0.018	165.238	-0.013	-0.013	0.000	0.000	0.000	0.000
462	A	472	TYR	0	0.037	0.020	168.482	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	473	PHE	0	0.033	0.006	170.075	-0.012	-0.012	0.000	0.000	0.000	0.000
464	A	474	PHE	0	-0.021	-0.010	171.505	-0.012	-0.012	0.000	0.000	0.000	0.000
465	A	475	CYS	0	-0.033	-0.022	170.477	-0.011	-0.011	0.000	0.000	0.000	0.000
466	A	476	ILE	0	0.057	0.035	173.147	-0.011	-0.011	0.000	0.000	0.000	0.000
467	A	477	GLN	0	-0.001	-0.001	175.905	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	478	THR	0	-0.077	-0.035	175.153	-0.011	-0.011	0.000	0.000	0.000	0.000
469	A	479	GLN	0	0.058	0.030	173.577	-0.014	-0.014	0.000	0.000	0.000	0.000
470	A	480	LEU	0	-0.017	-0.010	178.488	-0.012	-0.012	0.000	0.000	0.000	0.000
471	A	481	LEU	0	-0.027	-0.028	180.796	-0.012	-0.012	0.000	0.000	0.000	0.000
472	A	482	GLU	-1	-0.946	-0.952	179.099	1.820	1.820	0.000	0.000	0.000	0.000
473	A	483	VAL	0	-0.003	0.003	182.201	-0.013	-0.013	0.000	0.000	0.000	0.000
474	A	484	ALA	0	-0.025	-0.017	184.667	-0.012	-0.012	0.000	0.000	0.000	0.000
475	A	485	GLN	0	0.002	-0.004	184.653	-0.010	-0.010	0.000	0.000	0.000	0.000
476	A	486	CYS	0	-0.066	-0.030	186.676	-0.009	-0.009	0.000	0.000	0.000	0.000
477	A	487	ALA	0	-0.015	-0.007	188.630	-0.008	-0.008	0.000	0.000	0.000	0.000
478	A	488	GLU	-1	-0.997	-0.984	191.344	1.666	1.666	0.000	0.000	0.000	0.000
479	A	489	LEU	0	-0.049	-0.033	189.855	-0.010	-0.010	0.000	0.000	0.000	0.000
480	A	490	HIS	0	-0.013	-0.007	189.350	0.013	0.013	0.000	0.000	0.000	0.000
481	A	491	ALA	0	0.006	0.003	185.170	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	492	VAL	0	-0.046	-0.018	187.175	-0.006	-0.006	0.000	0.000	0.000	0.000
483	A	493	GLN	0	-0.004	-0.017	183.340	0.012	0.012	0.000	0.000	0.000	0.000
484	A	494	GLY	0	0.022	0.008	185.915	-0.009	-0.009	0.000	0.000	0.000	0.000
485	A	495	TYR	0	0.036	0.026	187.528	-0.006	-0.006	0.000	0.000	0.000	0.000
486	A	496	TYR	0	0.000	-0.024	185.355	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	497	SER	0	-0.018	-0.013	181.182	0.007	0.007	0.000	0.000	0.000	0.000
488	A	498	PHE	0	0.003	0.004	173.418	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	499	PRO	0	0.030	0.025	178.439	0.002	0.002	0.000	0.000	0.000	0.000
490	A	500	TYR	0	0.018	0.001	179.482	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	501	LEU	0	-0.017	0.027	179.367	0.000	0.000	0.000	0.000	0.000	0.000
492	A	502	THR	0	-0.016	-0.009	183.307	-0.005	-0.005	0.000	0.000	0.000	0.000
493	A	503	PHE	0	0.017	-0.006	183.607	0.003	0.003	0.000	0.000	0.000	0.000
494	A	504	SER	0	0.009	-0.020	189.180	-0.010	-0.010	0.000	0.000	0.000	0.000
495	A	505	LYS	1	0.956	0.993	192.828	-1.672	-1.672	0.000	0.000	0.000	0.000
496	A	506	GLY	0	0.036	0.022	195.667	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	507	LYS	1	0.935	0.967	197.987	-1.637	-1.637	0.000	0.000	0.000	0.000
498	A	508	TRP	0	-0.069	-0.052	193.632	-0.006	-0.006	0.000	0.000	0.000	0.000
499	A	509	ARG	1	0.918	0.972	195.441	-1.667	-1.667	0.000	0.000	0.000	0.000
500	A	510	LYS	1	0.895	0.941	200.264	-1.628	-1.628	0.000	0.000	0.000	0.000
501	A	511	ASP	-1	-0.921	-0.954	203.498	1.595	1.595	0.000	0.000	0.000	0.000
502	A	512	GLY	0	0.059	0.018	204.199	0.005	0.005	0.000	0.000	0.000	0.000
503	A	513	ASP	-1	-0.969	-0.989	199.381	1.640	1.640	0.000	0.000	0.000	0.000
504	A	514	SER	0	0.000	0.014	199.054	0.013	0.013	0.000	0.000	0.000	0.000
505	A	515	LEU	0	-0.056	-0.025	194.351	-0.005	-0.005	0.000	0.000	0.000	0.000
506	A	516	TRP	0	0.029	0.032	196.401	0.008	0.008	0.000	0.000	0.000	0.000
507	A	517	VAL	0	-0.012	-0.013	190.384	0.002	0.002	0.000	0.000	0.000	0.000
508	A	518	LEU	0	0.010	0.015	189.377	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	519	ALA	0	-0.006	-0.001	186.872	0.006	0.006	0.000	0.000	0.000	0.000
510	A	520	TYR	0	-0.007	-0.051	179.129	0.001	0.001	0.000	0.000	0.000	0.000
511	A	521	ASN	0	-0.004	-0.012	179.878	0.011	0.011	0.000	0.000	0.000	0.000
512	A	522	VAL	0	0.012	-0.012	175.602	0.005	0.005	0.000	0.000	0.000	0.000
513	A	523	GLU	-1	-0.957	-0.968	174.576	1.883	1.883	0.000	0.000	0.000	0.000
514	A	524	SER	0	-0.050	-0.039	176.333	0.002	0.002	0.000	0.000	0.000	0.000
515	A	525	ASN	0	0.036	0.074	177.854	0.000	0.000	0.000	0.000	0.000	0.000
516	A	526	SER	0	-0.022	-0.017	179.702	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	527	TRP	0	0.040	0.029	183.299	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	528	SER	0	0.000	0.024	186.589	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	529	VAL	0	-0.023	-0.012	189.348	0.002	0.002	0.000	0.000	0.000	0.000
520	A	530	ARG	1	0.918	0.932	187.321	-1.746	-1.746	0.000	0.000	0.000	0.000
521	A	531	LEU	0	0.000	0.024	193.867	0.003	0.003	0.000	0.000	0.000	0.000
522	A	532	LEU	0	0.004	-0.010	191.788	0.003	0.003	0.000	0.000	0.000	0.000
523	A	533	ASN	0	0.061	0.023	195.804	0.002	0.002	0.000	0.000	0.000	0.000
524	A	534	ALA	0	0.060	0.029	196.688	0.008	0.008	0.000	0.000	0.000	0.000
525	A	535	ALA	0	-0.078	-0.025	196.174	0.006	0.006	0.000	0.000	0.000	0.000
526	A	536	GLY	0	0.047	0.027	192.846	0.010	0.010	0.000	0.000	0.000	0.000
527	A	537	GLN	0	-0.053	-0.028	192.470	0.009	0.009	0.000	0.000	0.000	0.000
528	A	538	THR	0	-0.017	0.000	191.756	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	539	LEU	0	-0.022	-0.007	194.104	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	540	TYR	0	-0.028	-0.060	195.861	-0.008	-0.008	0.000	0.000	0.000	0.000
531	A	541	THR	0	-0.056	-0.037	190.951	0.008	0.008	0.000	0.000	0.000	0.000
532	A	542	GLN	0	0.040	0.017	192.615	0.000	0.000	0.000	0.000	0.000	0.000
533	A	543	ASP	-1	-0.917	-0.943	187.821	1.745	1.745	0.000	0.000	0.000	0.000
534	A	544	VAL	0	-0.023	-0.015	189.388	-0.008	-0.008	0.000	0.000	0.000	0.000
535	A	545	HIS	0	-0.012	-0.003	186.136	0.016	0.016	0.000	0.000	0.000	0.000
536	A	546	THR	0	-0.014	-0.018	184.956	-0.010	-0.010	0.000	0.000	0.000	0.000
537	A	547	THR	0	-0.093	-0.102	183.629	0.004	0.004	0.000	0.000	0.000	0.000
538	A	548	LYS	1	0.963	0.962	178.827	-1.832	-1.832	0.000	0.000	0.000	0.000
539	A	549	GLY	0	0.038	0.015	178.056	0.006	0.006	0.000	0.000	0.000	0.000
540	A	550	THR	0	0.040	0.088	178.945	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	551	LEU	0	0.036	0.036	178.963	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	552	SER	0	0.081	0.047	182.389	0.001	0.001	0.000	0.000	0.000	0.000
543	A	553	ILE	0	0.081	0.060	185.027	-0.004	-0.004	0.000	0.000	0.000	0.000
544	A	554	GLU	-1	-0.892	-0.950	187.673	1.736	1.736	0.000	0.000	0.000	0.000
545	A	555	SER	0	-0.105	-0.080	186.569	-0.006	-0.006	0.000	0.000	0.000	0.000
546	A	556	PHE	0	0.085	0.025	184.895	-0.007	-0.007	0.000	0.000	0.000	0.000
547	A	557	SER	0	0.025	0.013	189.745	-0.011	-0.011	0.000	0.000	0.000	0.000
548	A	558	ARG	1	0.926	0.975	190.305	-1.728	-1.728	0.000	0.000	0.000	0.000
549	A	559	LEU	0	0.008	-0.002	187.662	-0.009	-0.009	0.000	0.000	0.000	0.000
550	A	560	SER	0	0.039	0.011	192.187	-0.010	-0.010	0.000	0.000	0.000	0.000
551	A	561	TYR	0	0.001	0.000	194.780	-0.011	-0.011	0.000	0.000	0.000	0.000
552	A	562	LEU	0	-0.021	-0.006	192.935	-0.008	-0.008	0.000	0.000	0.000	0.000
553	A	563	LEU	0	0.009	0.008	194.958	-0.006	-0.006	0.000	0.000	0.000	0.000
554	A	564	GLU	-1	-0.838	-0.939	196.909	1.633	1.633	0.000	0.000	0.000	0.000
555	A	565	VAL	0	-0.004	-0.011	200.050	-0.010	-0.010	0.000	0.000	0.000	0.000
556	A	566	GLN	0	0.041	0.065	194.867	-0.008	-0.008	0.000	0.000	0.000	0.000
557	A	567	ILE	0	0.013	0.025	199.829	-0.005	-0.005	0.000	0.000	0.000	0.000
558	A	568	LEU	0	-0.033	0.005	202.280	-0.010	-0.010	0.000	0.000	0.000	0.000
559	A	569	LEU	0	-0.008	-0.007	202.141	-0.006	-0.006	0.000	0.000	0.000	0.000
560	A	570	PHE	0	0.003	0.006	201.673	-0.004	-0.004	0.000	0.000	0.000	0.000
561	A	571	ASN	0	-0.009	-0.027	203.818	-0.006	-0.006	0.000	0.000	0.000	0.000
562	A	572	VAL	0	0.008	0.012	206.896	-0.008	-0.008	0.000	0.000	0.000	0.000
563	A	573	GLN	0	-0.028	-0.018	205.098	-0.004	-0.004	0.000	0.000	0.000	0.000
564	A	574	THR	0	-0.072	-0.039	205.766	-0.005	-0.005	0.000	0.000	0.000	0.000
565	A	575	ALA	0	-0.031	-0.009	208.371	-0.006	-0.006	0.000	0.000	0.000	0.000
566	A	576	CYS	0	-0.071	-0.017	210.818	-0.012	-0.012	0.000	0.000	0.000	0.000

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