FMO DATABASE

FMODB ID: YZY42

Calculation Name: 3MQ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MQ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q10589

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	OptHSide
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	454
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7025833.931411
FMO2-HF: Nuclear repulsion	6852226.388696
FMO2-HF: Total energy	-173607.542716
FMO2-MP2: Total energy	-174119.817548

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:4:GLU)

Summations of interaction energy for fragment #1(A:4: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.
89.751	95.735	1.517	-3.443	-4.057	-0.003

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.980 / q_NPA : -0.999

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	6	LYS	1	0.878	0.936	3.392	-39.669	-36.669	-0.001	-1.522	-1.477	0.003
4	A	7	LEU	0	0.011	0.019	4.567	4.276	4.442	0.000	-0.021	-0.144	0.000
5	A	8	VAL	0	-0.028	-0.008	6.216	-2.592	-2.592	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.013	0.004	8.698	-0.273	-0.273	0.000	0.000	0.000	0.000
7	A	10	TRP	0	-0.026	-0.027	12.176	-1.063	-1.063	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.019	0.015	14.944	-0.404	-0.404	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.021	-0.008	18.590	0.228	0.228	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.011	-0.009	21.707	0.050	0.050	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.855	-0.897	23.663	10.441	10.441	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.917	0.946	22.827	-10.984	-10.984	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.071	0.049	24.332	0.030	0.030	0.000	0.000	0.000	0.000
14	A	17	TYR	0	0.009	-0.008	19.441	0.458	0.458	0.000	0.000	0.000	0.000
15	A	18	ASN	0	-0.020	-0.014	19.764	0.953	0.953	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.044	0.006	21.392	0.241	0.241	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.010	-0.003	17.073	0.151	0.151	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.006	-0.008	17.029	0.678	0.678	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.871	-0.905	17.885	13.121	13.121	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.006	0.007	18.081	0.129	0.129	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.009	-0.003	15.201	0.479	0.479	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.840	0.895	15.220	-12.567	-12.567	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.750	0.863	17.469	-13.187	-13.187	0.000	0.000	0.000	0.000
24	A	27	PHE	0	0.058	0.025	10.460	-0.187	-0.187	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.809	-0.886	13.414	19.722	19.722	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.856	0.931	14.526	-12.487	-12.487	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.800	-0.869	17.308	13.731	13.731	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.006	0.003	12.677	0.349	0.349	0.000	0.000	0.000	0.000
29	A	32	GLY	0	-0.012	0.005	12.868	0.932	0.932	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.038	-0.004	7.582	1.549	1.549	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.835	0.892	9.275	-22.261	-22.261	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.028	0.021	8.874	2.185	2.185	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.076	-0.033	9.898	-0.582	-0.582	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.026	0.018	11.561	0.553	0.553	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.907	-0.955	11.732	20.275	20.275	0.000	0.000	0.000	0.000
36	A	39	HIS	1	0.889	0.945	15.583	-13.498	-13.498	0.000	0.000	0.000	0.000
37	A	40	PRO	0	0.017	0.016	15.593	-0.736	-0.736	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.821	-0.932	18.725	11.527	11.527	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.784	0.894	20.916	-10.667	-10.667	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.064	0.029	17.526	0.192	0.192	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.777	-0.880	18.467	12.334	12.334	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.926	-0.953	20.707	11.306	11.306	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.839	0.904	17.279	-13.024	-13.024	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.034	0.027	12.794	0.577	0.577	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.030	-0.027	15.367	0.817	0.817	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.063	-0.026	17.204	0.257	0.257	0.000	0.000	0.000	0.000
47	A	50	VAL	0	0.008	0.017	11.961	0.214	0.214	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.021	0.025	11.364	1.413	1.413	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.028	-0.020	12.115	1.012	1.012	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.063	-0.036	12.277	-1.077	-1.077	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.027	-0.017	8.857	1.005	1.005	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.851	-0.900	7.073	30.132	30.132	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.065	-0.044	8.692	-1.496	-1.496	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.065	-0.017	7.857	2.138	2.138	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.709	-0.822	5.523	37.624	37.624	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.035	-0.030	8.467	-1.436	-1.436	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.018	0.001	12.176	-0.170	-0.170	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.019	-0.003	15.253	-0.617	-0.617	0.000	0.000	0.000	0.000
59	A	62	TRP	0	-0.018	-0.030	18.714	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.016	0.027	21.640	-0.056	-0.056	0.000	0.000	0.000	0.000
61	A	64	HIS	0	0.039	0.000	24.115	0.314	0.314	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.903	-0.953	25.167	10.597	10.597	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.912	0.956	23.019	-11.543	-11.543	0.000	0.000	0.000	0.000
64	A	67	PHE	0	-0.006	-0.011	19.096	0.348	0.348	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.028	0.026	22.362	0.338	0.338	0.000	0.000	0.000	0.000
66	A	69	GLY	0	-0.020	-0.013	24.614	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	70	TYR	0	-0.007	-0.037	18.826	0.019	0.019	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.010	0.011	20.119	0.491	0.491	0.000	0.000	0.000	0.000
69	A	72	GLN	0	-0.036	-0.009	21.459	-0.238	-0.238	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.066	-0.023	20.554	-0.327	-0.327	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.009	-0.012	19.337	0.621	0.621	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.006	0.004	15.756	0.742	0.742	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.058	-0.018	14.684	1.111	1.111	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.021	-0.022	12.877	-0.298	-0.298	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.838	-0.899	15.043	12.827	12.827	0.000	0.000	0.000	0.000
76	A	79	ILE	0	-0.033	-0.010	15.933	0.723	0.723	0.000	0.000	0.000	0.000
77	A	80	THR	0	0.003	-0.012	17.529	-0.640	-0.640	0.000	0.000	0.000	0.000
78	A	81	PRO	0	0.005	0.038	19.143	0.279	0.279	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.847	-0.933	21.255	11.347	11.347	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.848	0.875	24.135	-9.261	-9.261	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.012	0.011	26.857	-0.247	-0.247	0.000	0.000	0.000	0.000
82	A	85	PHE	0	0.029	0.015	22.025	-0.189	-0.189	0.000	0.000	0.000	0.000
83	A	86	GLN	0	-0.065	-0.037	24.750	-0.423	-0.423	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.809	-0.866	26.793	8.976	8.976	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.968	0.995	23.725	-11.754	-11.754	0.000	0.000	0.000	0.000
86	A	89	LEU	0	0.003	0.010	24.362	-0.094	-0.094	0.000	0.000	0.000	0.000
87	A	90	TYR	0	0.030	0.018	28.598	-0.281	-0.281	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.016	0.004	30.376	0.231	0.231	0.000	0.000	0.000	0.000
89	A	92	PHE	0	0.038	0.010	31.012	0.214	0.214	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.026	-0.022	28.153	0.196	0.196	0.000	0.000	0.000	0.000
91	A	94	TRP	0	0.040	0.004	22.475	0.477	0.477	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.827	-0.892	27.271	9.464	9.464	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.015	0.005	27.760	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.067	-0.027	23.034	0.245	0.245	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.908	0.942	24.205	-9.733	-9.733	0.000	0.000	0.000	0.000
96	A	99	TYR	0	0.063	0.023	24.388	-0.180	-0.180	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.046	-0.023	25.810	-0.109	-0.109	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.046	0.030	28.070	0.042	0.042	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.801	0.901	22.540	-12.623	-12.623	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.005	0.002	22.379	-0.145	-0.145	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.004	-0.014	19.515	0.523	0.523	0.000	0.000	0.000	0.000
102	A	105	ALA	0	-0.023	-0.007	18.577	0.664	0.664	0.000	0.000	0.000	0.000
103	A	106	TYR	0	-0.015	-0.046	16.271	-0.371	-0.371	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.009	0.012	20.647	0.163	0.163	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.027	-0.016	20.041	0.158	0.158	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.001	0.002	24.219	-0.291	-0.291	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.031	-0.029	27.491	0.113	0.113	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.908	-0.949	30.693	8.951	8.951	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.009	-0.016	33.058	0.004	0.004	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.024	0.013	36.581	-0.100	-0.100	0.000	0.000	0.000	0.000
111	A	114	SER	0	0.005	0.002	39.898	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.004	0.001	42.631	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.043	-0.021	42.406	0.030	0.030	0.000	0.000	0.000	0.000
114	A	117	TYR	0	0.014	0.008	46.819	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	118	ASN	0	0.062	0.044	50.094	0.034	0.034	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.891	0.926	48.343	-6.285	-6.285	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.868	-0.926	53.826	5.483	5.483	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.076	-0.036	55.827	-0.104	-0.104	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.042	-0.028	54.571	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.012	0.013	55.080	0.107	0.107	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.064	-0.035	55.179	0.111	0.111	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.001	0.013	51.289	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.021	0.016	53.935	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.977	0.981	50.175	-5.851	-5.851	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.077	-0.034	52.752	0.068	0.068	0.000	0.000	0.000	0.000
126	A	129	TRP	0	0.050	-0.001	48.375	-0.111	-0.111	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.803	-0.910	54.587	5.432	5.432	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.840	-0.901	57.053	5.250	5.250	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.011	-0.010	53.447	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	133	PRO	0	0.007	0.005	57.954	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.020	-0.016	60.714	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	135	LEU	0	0.068	0.040	57.172	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.748	-0.844	59.197	5.126	5.126	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.873	0.922	60.912	-4.836	-4.836	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.890	-0.919	63.541	4.771	4.771	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.012	-0.013	58.522	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.859	0.925	59.537	-5.114	-5.114	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.052	-0.011	63.963	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.807	0.901	63.213	-4.904	-4.904	0.000	0.000	0.000	0.000
140	A	143	GLY	0	-0.017	-0.004	63.785	0.047	0.047	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.828	0.913	58.348	-5.137	-5.137	0.000	0.000	0.000	0.000
142	A	145	SER	0	0.048	0.013	55.687	-0.069	-0.069	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.005	-0.002	56.845	0.048	0.048	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.029	-0.014	49.932	0.085	0.085	0.000	0.000	0.000	0.000
145	A	148	MET	0	-0.006	0.013	51.473	-0.088	-0.088	0.000	0.000	0.000	0.000
146	A	149	PHE	0	0.038	0.009	46.113	0.096	0.096	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.016	0.005	42.231	-0.202	-0.202	0.000	0.000	0.000	0.000
148	A	151	LEU	0	0.016	-0.003	45.613	0.090	0.090	0.000	0.000	0.000	0.000
149	A	152	GLN	0	-0.055	-0.047	45.252	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.791	-0.856	39.054	7.630	7.630	0.000	0.000	0.000	0.000
151	A	154	PRO	0	0.006	0.002	40.400	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	155	TYR	0	-0.005	-0.005	35.539	-0.089	-0.089	0.000	0.000	0.000	0.000
153	A	156	PHE	0	0.057	0.011	39.559	0.028	0.028	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.003	0.005	42.832	-0.107	-0.107	0.000	0.000	0.000	0.000
155	A	158	TRP	0	-0.061	-0.031	41.166	-0.214	-0.214	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.020	0.014	42.059	-0.106	-0.106	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.010	0.023	44.457	-0.057	-0.057	0.000	0.000	0.000	0.000
158	A	161	ILE	0	-0.059	-0.023	46.526	-0.109	-0.109	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.038	0.006	44.144	-0.092	-0.092	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.001	0.019	46.098	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.804	-0.903	47.855	5.754	5.754	0.000	0.000	0.000	0.000
162	A	165	GLY	0	-0.012	-0.016	48.354	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	166	GLY	0	-0.042	0.022	46.385	0.042	0.042	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.061	-0.069	41.508	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.006	-0.011	38.374	-0.088	-0.088	0.000	0.000	0.000	0.000
166	A	169	PHE	0	0.003	-0.019	36.636	-0.060	-0.060	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.836	0.924	38.522	-6.889	-6.889	0.000	0.000	0.000	0.000
168	A	171	TYR	0	-0.020	-0.039	31.761	0.241	0.241	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.897	-0.948	36.667	8.180	8.180	0.000	0.000	0.000	0.000
170	A	173	ASN	0	-0.055	-0.033	34.553	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.020	0.020	31.079	0.248	0.248	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.834	0.910	30.604	-8.925	-8.925	0.000	0.000	0.000	0.000
173	A	176	TYR	0	0.075	0.031	31.257	-0.132	-0.132	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.831	-0.910	35.107	7.688	7.688	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.035	-0.023	34.733	-0.162	-0.162	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.841	0.909	37.948	-7.074	-7.074	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.812	-0.847	41.163	6.743	6.743	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.055	0.014	41.209	0.167	0.167	0.000	0.000	0.000	0.000
179	A	182	GLY	0	-0.016	0.013	43.440	-0.189	-0.189	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.006	-0.009	43.813	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.873	-0.938	46.584	6.061	6.061	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.016	-0.016	47.610	-0.216	-0.216	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.023	-0.017	51.080	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	GLY	0	0.051	0.042	51.123	-0.070	-0.070	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.036	0.019	48.300	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	189	LYS	1	0.836	0.905	50.125	-5.663	-5.663	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.001	0.029	53.553	-0.087	-0.087	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.060	0.027	51.060	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.006	-0.012	50.194	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.027	-0.019	52.435	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.024	0.025	54.436	-0.079	-0.079	0.000	0.000	0.000	0.000
192	A	195	LEU	0	0.018	0.011	49.783	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.018	-0.016	53.883	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.802	-0.900	56.002	5.035	5.035	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.018	0.005	54.264	-0.101	-0.101	0.000	0.000	0.000	0.000
196	A	199	ILE	0	-0.024	-0.006	53.470	-0.062	-0.062	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.814	0.904	57.866	-5.178	-5.178	0.000	0.000	0.000	0.000
198	A	201	ASN	0	-0.140	-0.085	61.105	-0.163	-0.163	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.921	0.962	60.718	-4.826	-4.826	0.000	0.000	0.000	0.000
200	A	203	HIS	0	-0.027	-0.025	58.586	-0.085	-0.085	0.000	0.000	0.000	0.000
201	A	204	MET	0	-0.031	-0.002	50.976	0.074	0.074	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.033	-0.021	55.143	-0.143	-0.143	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.053	0.028	53.563	0.108	0.108	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.891	-0.920	52.004	5.682	5.682	0.000	0.000	0.000	0.000
205	A	208	THR	0	-0.004	-0.008	49.613	0.013	0.013	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.797	-0.917	45.746	6.588	6.588	0.000	0.000	0.000	0.000
207	A	210	TYR	0	-0.086	-0.041	40.164	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	211	SER	0	0.033	0.009	44.126	0.001	0.001	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.020	-0.003	45.868	-0.081	-0.081	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.034	-0.008	46.799	-0.100	-0.100	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.814	-0.904	42.039	7.081	7.081	0.000	0.000	0.000	0.000
212	A	215	ALA	0	-0.006	-0.007	46.629	-0.075	-0.075	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.015	0.011	49.357	-0.082	-0.082	0.000	0.000	0.000	0.000
214	A	217	PHE	0	-0.017	-0.015	47.842	-0.094	-0.094	0.000	0.000	0.000	0.000
215	A	218	ASN	0	0.049	0.007	45.295	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.785	0.880	49.624	-5.679	-5.679	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.006	0.008	52.767	-0.118	-0.118	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.854	-0.910	54.488	5.384	5.384	0.000	0.000	0.000	0.000
219	A	222	THR	0	0.004	0.010	51.903	-0.116	-0.116	0.000	0.000	0.000	0.000
220	A	223	ALA	0	-0.034	-0.003	53.669	0.068	0.068	0.000	0.000	0.000	0.000
221	A	224	MET	0	-0.004	-0.007	50.767	0.101	0.101	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.006	-0.029	46.111	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	226	ILE	0	0.003	0.007	43.435	0.012	0.012	0.000	0.000	0.000	0.000
224	A	227	ASN	0	0.002	-0.020	40.463	0.165	0.165	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.067	0.027	37.638	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.057	0.025	34.464	-0.101	-0.101	0.000	0.000	0.000	0.000
227	A	230	TRP	0	-0.033	0.001	33.921	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	231	ALA	0	-0.010	0.000	35.330	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	232	TRP	0	-0.002	-0.004	37.100	-0.152	-0.152	0.000	0.000	0.000	0.000
230	A	233	SER	0	0.051	0.024	37.159	-0.099	-0.099	0.000	0.000	0.000	0.000
231	A	234	ASN	0	-0.079	-0.031	39.140	-0.181	-0.181	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.054	0.035	41.373	-0.163	-0.163	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.789	-0.862	40.723	7.026	7.026	0.000	0.000	0.000	0.000
234	A	237	THR	0	-0.123	-0.054	42.569	-0.178	-0.178	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.029	-0.018	45.278	-0.130	-0.130	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.808	0.894	45.558	-6.621	-6.621	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.037	0.041	49.342	-0.148	-0.148	0.000	0.000	0.000	0.000
238	A	241	ASN	0	-0.049	-0.033	49.242	0.258	0.258	0.000	0.000	0.000	0.000
239	A	242	TYR	0	-0.039	-0.048	42.609	-0.068	-0.068	0.000	0.000	0.000	0.000
240	A	243	GLY	0	-0.022	-0.011	47.601	0.061	0.061	0.000	0.000	0.000	0.000
241	A	244	VAL	0	0.004	-0.006	41.876	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	THR	0	-0.002	-0.009	45.000	0.036	0.036	0.000	0.000	0.000	0.000
243	A	246	VAL	0	-0.012	-0.004	44.985	0.071	0.071	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.032	-0.013	43.052	-0.129	-0.129	0.000	0.000	0.000	0.000
245	A	248	PRO	0	0.019	0.015	46.886	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	249	THR	0	-0.042	-0.027	49.401	0.069	0.069	0.000	0.000	0.000	0.000
247	A	250	PHE	0	-0.007	-0.016	51.088	-0.094	-0.094	0.000	0.000	0.000	0.000
248	A	251	LYS	1	0.821	0.890	52.515	-5.518	-5.518	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.039	-0.014	54.141	0.003	0.003	0.000	0.000	0.000	0.000
250	A	253	GLN	0	-0.031	-0.001	49.150	0.148	0.148	0.000	0.000	0.000	0.000
251	A	254	PRO	0	0.006	0.000	45.598	-0.051	-0.051	0.000	0.000	0.000	0.000
252	A	255	SER	0	-0.003	-0.011	45.676	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	256	LYS	1	0.846	0.922	41.630	-6.658	-6.658	0.000	0.000	0.000	0.000
254	A	257	PRO	0	-0.001	0.003	39.793	0.027	0.027	0.000	0.000	0.000	0.000
255	A	258	PHE	0	0.006	-0.008	35.937	0.092	0.092	0.000	0.000	0.000	0.000
256	A	259	VAL	0	-0.016	0.004	32.657	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	260	GLY	0	-0.015	-0.008	30.657	0.139	0.139	0.000	0.000	0.000	0.000
258	A	261	VAL	0	0.019	0.002	26.010	-0.089	-0.089	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.018	0.013	22.649	0.346	0.346	0.000	0.000	0.000	0.000
260	A	263	SER	0	0.026	-0.012	21.848	-0.153	-0.153	0.000	0.000	0.000	0.000
261	A	264	ALA	0	0.002	0.008	16.841	0.299	0.299	0.000	0.000	0.000	0.000
262	A	265	GLY	0	0.034	0.017	16.544	-0.291	-0.291	0.000	0.000	0.000	0.000
263	A	266	ILE	0	0.013	0.007	10.622	0.606	0.606	0.000	0.000	0.000	0.000
264	A	267	ASN	0	0.000	0.009	9.483	-1.551	-1.551	0.000	0.000	0.000	0.000
265	A	268	ALA	0	0.019	0.001	10.675	1.327	1.327	0.000	0.000	0.000	0.000
266	A	269	ALA	0	0.012	0.011	9.350	0.869	0.869	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.040	-0.037	5.948	2.807	2.807	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.025	0.017	2.563	-4.463	-3.562	0.678	-0.466	-1.113	0.001
269	A	272	ASN	0	-0.007	-0.014	2.414	-4.475	-2.558	0.840	-1.434	-1.323	-0.007
270	A	273	LYS	1	0.869	0.916	5.624	-28.948	-28.948	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.879	-0.953	9.146	24.242	24.242	0.000	0.000	0.000	0.000
272	A	275	LEU	0	0.025	0.008	6.033	-1.333	-1.333	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.006	0.004	9.489	-1.135	-1.135	0.000	0.000	0.000	0.000
274	A	277	LYS	1	0.815	0.890	10.931	-16.395	-16.395	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.895	-0.925	12.717	15.428	15.428	0.000	0.000	0.000	0.000
276	A	279	PHE	0	0.004	0.010	12.563	-1.065	-1.065	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.016	-0.022	14.408	-0.983	-0.983	0.000	0.000	0.000	0.000
278	A	281	GLU	-1	-0.808	-0.872	16.735	13.623	13.623	0.000	0.000	0.000	0.000
279	A	282	ASN	0	-0.072	-0.062	17.878	-1.309	-1.309	0.000	0.000	0.000	0.000
280	A	283	TYR	0	-0.072	-0.046	17.100	-0.107	-0.107	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.023	-0.007	18.270	-0.466	-0.466	0.000	0.000	0.000	0.000
282	A	285	LEU	0	-0.037	-0.017	20.004	-0.624	-0.624	0.000	0.000	0.000	0.000
283	A	286	THR	0	-0.023	-0.046	22.228	-0.106	-0.106	0.000	0.000	0.000	0.000
284	A	287	ASP	-1	-0.783	-0.885	24.705	9.696	9.696	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.875	-0.922	24.728	10.659	10.659	0.000	0.000	0.000	0.000
286	A	289	GLY	0	0.015	0.014	22.476	0.036	0.036	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.009	-0.022	23.226	0.139	0.139	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.870	-0.908	25.207	9.100	9.100	0.000	0.000	0.000	0.000
289	A	292	ALA	0	-0.036	-0.018	23.681	-0.200	-0.200	0.000	0.000	0.000	0.000
290	A	293	VAL	0	-0.055	-0.035	22.029	-0.044	-0.044	0.000	0.000	0.000	0.000
291	A	294	ASN	0	-0.017	-0.004	24.720	-0.247	-0.247	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.912	0.947	28.348	-9.642	-9.642	0.000	0.000	0.000	0.000
293	A	296	ASP	-1	-0.866	-0.896	24.551	11.054	11.054	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.834	0.887	27.373	-10.033	-10.033	0.000	0.000	0.000	0.000
295	A	298	PRO	0	0.009	0.027	28.129	0.193	0.193	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.009	-0.011	24.927	0.110	0.110	0.000	0.000	0.000	0.000
297	A	300	GLY	0	-0.018	0.002	29.068	-0.050	-0.050	0.000	0.000	0.000	0.000
298	A	301	ALA	0	0.017	0.011	31.454	0.134	0.134	0.000	0.000	0.000	0.000
299	A	302	VAL	0	0.001	-0.001	28.107	0.331	0.331	0.000	0.000	0.000	0.000
300	A	303	ALA	0	-0.005	-0.017	26.551	-0.263	-0.263	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.053	-0.016	25.810	-0.117	-0.117	0.000	0.000	0.000	0.000
302	A	305	LYS	1	0.865	0.930	28.426	-9.037	-9.037	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.001	-0.011	29.716	-0.127	-0.127	0.000	0.000	0.000	0.000
304	A	307	TYR	0	0.020	-0.007	29.373	-0.124	-0.124	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.852	-0.935	31.348	8.407	8.407	0.000	0.000	0.000	0.000
306	A	309	GLU	-1	-0.970	-1.001	33.176	8.015	8.015	0.000	0.000	0.000	0.000
307	A	310	GLU	-1	-0.863	-0.914	33.907	7.639	7.639	0.000	0.000	0.000	0.000
308	A	311	LEU	0	-0.010	-0.007	31.147	-0.221	-0.221	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.036	-0.017	35.662	-0.195	-0.195	0.000	0.000	0.000	0.000
310	A	313	LYS	1	0.794	0.891	38.403	-7.866	-7.866	0.000	0.000	0.000	0.000
311	A	314	ASP	-1	-0.808	-0.881	38.629	7.244	7.244	0.000	0.000	0.000	0.000
312	A	315	PRO	0	0.031	0.009	40.184	0.082	0.082	0.000	0.000	0.000	0.000
313	A	316	ARG	1	0.834	0.887	39.102	-7.425	-7.425	0.000	0.000	0.000	0.000
314	A	317	ILE	0	-0.028	-0.005	34.866	0.089	0.089	0.000	0.000	0.000	0.000
315	A	318	ALA	0	0.035	0.033	37.593	0.111	0.111	0.000	0.000	0.000	0.000
316	A	319	ALA	0	-0.036	0.002	39.993	0.001	0.001	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.046	-0.023	35.622	0.043	0.043	0.000	0.000	0.000	0.000
318	A	321	MET	0	0.056	0.042	32.558	0.036	0.036	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.839	-0.904	37.104	6.669	6.669	0.000	0.000	0.000	0.000
320	A	323	ASN	0	-0.036	-0.051	40.290	-0.198	-0.198	0.000	0.000	0.000	0.000
321	A	324	ALA	0	-0.031	-0.020	35.106	0.008	0.008	0.000	0.000	0.000	0.000
322	A	325	GLN	0	-0.041	-0.023	35.999	-0.116	-0.116	0.000	0.000	0.000	0.000
323	A	326	LYS	1	0.799	0.898	38.171	-6.806	-6.806	0.000	0.000	0.000	0.000
324	A	327	GLY	0	0.032	0.018	39.003	-0.173	-0.173	0.000	0.000	0.000	0.000
325	A	328	GLU	-1	-0.868	-0.915	37.496	7.604	7.604	0.000	0.000	0.000	0.000
326	A	329	ILE	0	0.039	0.008	31.121	0.069	0.069	0.000	0.000	0.000	0.000
327	A	330	MET	0	-0.019	-0.001	31.994	-0.098	-0.098	0.000	0.000	0.000	0.000
328	A	331	PRO	0	0.016	0.012	31.366	0.313	0.313	0.000	0.000	0.000	0.000
329	A	332	ASN	0	-0.013	0.002	26.375	-0.245	-0.245	0.000	0.000	0.000	0.000
330	A	333	ILE	0	0.005	0.010	27.958	0.355	0.355	0.000	0.000	0.000	0.000
331	A	334	PRO	0	0.042	0.011	28.299	-0.275	-0.275	0.000	0.000	0.000	0.000
332	A	335	GLN	0	0.050	0.015	30.754	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	336	MET	0	0.003	0.022	32.875	-0.366	-0.366	0.000	0.000	0.000	0.000
334	A	337	SER	0	-0.035	-0.012	32.959	-0.227	-0.227	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.016	0.003	34.922	-0.186	-0.186	0.000	0.000	0.000	0.000
336	A	339	PHE	0	0.030	0.019	37.622	-0.244	-0.244	0.000	0.000	0.000	0.000
337	A	340	TRP	0	0.054	0.014	33.786	-0.336	-0.336	0.000	0.000	0.000	0.000
338	A	341	TYR	0	-0.019	-0.008	36.901	-0.155	-0.155	0.000	0.000	0.000	0.000
339	A	342	ALA	0	-0.036	-0.013	40.590	-0.205	-0.205	0.000	0.000	0.000	0.000
340	A	343	VAL	0	0.022	-0.001	42.318	-0.210	-0.210	0.000	0.000	0.000	0.000
341	A	344	ARG	1	0.823	0.883	38.088	-7.650	-7.650	0.000	0.000	0.000	0.000
342	A	345	THR	0	-0.048	-0.024	44.001	-0.153	-0.153	0.000	0.000	0.000	0.000
343	A	346	ALA	0	0.004	0.002	46.708	-0.158	-0.158	0.000	0.000	0.000	0.000
344	A	347	VAL	0	0.019	0.017	46.709	-0.171	-0.171	0.000	0.000	0.000	0.000
345	A	348	ILE	0	0.054	0.039	46.284	-0.148	-0.148	0.000	0.000	0.000	0.000
346	A	349	ASN	0	-0.035	-0.002	50.035	-0.148	-0.148	0.000	0.000	0.000	0.000
347	A	350	ALA	0	-0.011	0.001	52.010	-0.121	-0.121	0.000	0.000	0.000	0.000
348	A	351	ALA	0	-0.020	-0.011	52.329	-0.118	-0.118	0.000	0.000	0.000	0.000
349	A	352	SER	0	-0.082	-0.071	53.738	-0.107	-0.107	0.000	0.000	0.000	0.000
350	A	353	GLY	0	-0.009	0.003	55.793	-0.092	-0.092	0.000	0.000	0.000	0.000
351	A	354	ARG	1	0.826	0.911	53.141	-5.735	-5.735	0.000	0.000	0.000	0.000
352	A	355	GLN	0	-0.009	0.006	53.366	0.112	0.112	0.000	0.000	0.000	0.000
353	A	356	THR	0	-0.034	-0.029	57.107	0.013	0.013	0.000	0.000	0.000	0.000
354	A	357	VAL	0	0.066	0.013	53.786	0.079	0.079	0.000	0.000	0.000	0.000
355	A	358	ASP	-1	-0.835	-0.912	54.293	5.523	5.523	0.000	0.000	0.000	0.000
356	A	359	GLU	-1	-0.841	-0.896	54.957	5.398	5.398	0.000	0.000	0.000	0.000
357	A	360	ALA	0	-0.004	0.003	51.862	0.095	0.095	0.000	0.000	0.000	0.000
358	A	361	LEU	0	-0.028	-0.022	49.042	0.131	0.131	0.000	0.000	0.000	0.000
359	A	362	LYS	1	0.915	0.958	50.084	-5.642	-5.642	0.000	0.000	0.000	0.000
360	A	363	ASP	-1	-0.822	-0.904	50.302	5.968	5.968	0.000	0.000	0.000	0.000
361	A	364	ALA	0	-0.013	0.011	45.976	0.123	0.123	0.000	0.000	0.000	0.000
362	A	365	GLN	0	-0.016	-0.017	45.823	0.275	0.275	0.000	0.000	0.000	0.000
363	A	366	THR	0	-0.028	-0.009	46.376	0.048	0.048	0.000	0.000	0.000	0.000
364	A	367	ARG	1	0.868	0.906	45.844	-6.070	-6.070	0.000	0.000	0.000	0.000
365	A	368	ILE	0	-0.007	0.002	40.643	0.142	0.142	0.000	0.000	0.000	0.000
366	A	369	THR	0	-0.050	-0.045	41.023	0.198	0.198	0.000	0.000	0.000	0.000
367	A	370	ALA	0	0.004	0.016	42.617	0.050	0.050	0.000	0.000	0.000	0.000
368	A	371	ALA	0	0.018	0.001	38.744	0.025	0.025	0.000	0.000	0.000	0.000
369	A	372	ARG	1	0.879	0.935	38.217	-7.398	-7.398	0.000	0.000	0.000	0.000
370	A	373	ASP	-1	-0.755	-0.857	40.102	7.030	7.030	0.000	0.000	0.000	0.000
371	A	374	GLY	0	0.017	0.017	43.494	-0.101	-0.101	0.000	0.000	0.000	0.000
372	A	375	LEU	0	0.003	-0.007	36.417	-0.036	-0.036	0.000	0.000	0.000	0.000
373	A	376	ARG	1	0.839	0.902	41.076	-6.924	-6.924	0.000	0.000	0.000	0.000
374	A	377	ALA	0	0.044	0.031	42.440	-0.046	-0.046	0.000	0.000	0.000	0.000
375	A	378	VAL	0	-0.014	-0.007	41.858	-0.060	-0.060	0.000	0.000	0.000	0.000
376	A	379	MET	0	-0.040	-0.017	38.382	0.087	0.087	0.000	0.000	0.000	0.000
377	A	380	GLU	-1	-0.881	-0.938	42.414	6.759	6.759	0.000	0.000	0.000	0.000
378	A	381	ALA	0	0.018	0.010	45.731	-0.087	-0.087	0.000	0.000	0.000	0.000
379	A	382	ARG	1	0.970	0.986	39.913	-7.755	-7.755	0.000	0.000	0.000	0.000
380	A	383	ASN	0	-0.020	-0.008	42.727	0.034	0.034	0.000	0.000	0.000	0.000
381	A	384	VAL	0	0.034	0.010	46.179	-0.082	-0.082	0.000	0.000	0.000	0.000
382	A	385	THR	0	-0.052	-0.025	47.255	-0.089	-0.089	0.000	0.000	0.000	0.000
383	A	386	HIS	0	0.018	0.010	42.906	-0.156	-0.156	0.000	0.000	0.000	0.000
384	A	387	LEU	0	-0.021	-0.004	48.469	-0.050	-0.050	0.000	0.000	0.000	0.000
385	A	388	LEU	0	0.044	0.019	51.455	-0.090	-0.090	0.000	0.000	0.000	0.000
386	A	389	GLN	0	-0.033	-0.020	49.354	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	390	GLN	0	-0.013	-0.009	49.496	-0.158	-0.158	0.000	0.000	0.000	0.000
388	A	391	GLU	-1	-0.905	-0.959	53.750	5.574	5.574	0.000	0.000	0.000	0.000
389	A	392	LEU	0	-0.028	-0.007	55.254	-0.120	-0.120	0.000	0.000	0.000	0.000
390	A	393	THR	0	-0.027	-0.005	54.751	-0.063	-0.063	0.000	0.000	0.000	0.000
391	A	394	GLU	-1	-0.834	-0.895	57.360	5.406	5.406	0.000	0.000	0.000	0.000
392	A	395	ALA	0	0.011	-0.001	59.804	-0.105	-0.105	0.000	0.000	0.000	0.000
393	A	396	GLN	0	-0.031	-0.005	58.660	-0.039	-0.039	0.000	0.000	0.000	0.000
394	A	397	LYS	1	0.825	0.882	58.109	-5.588	-5.588	0.000	0.000	0.000	0.000
395	A	398	GLY	0	0.056	0.034	62.893	-0.080	-0.080	0.000	0.000	0.000	0.000
396	A	399	PHE	0	-0.035	-0.028	64.900	-0.110	-0.110	0.000	0.000	0.000	0.000
397	A	400	GLN	0	-0.026	-0.010	61.959	-0.020	-0.020	0.000	0.000	0.000	0.000
398	A	401	ASP	-1	-0.902	-0.943	66.077	4.892	4.892	0.000	0.000	0.000	0.000
399	A	402	VAL	0	-0.021	-0.013	68.383	-0.094	-0.094	0.000	0.000	0.000	0.000
400	A	403	GLU	-1	-0.972	-0.981	70.281	4.563	4.563	0.000	0.000	0.000	0.000
401	A	404	ALA	0	-0.009	-0.004	70.102	-0.076	-0.076	0.000	0.000	0.000	0.000
402	A	405	GLN	0	-0.063	-0.048	71.327	-0.026	-0.026	0.000	0.000	0.000	0.000
403	A	406	ALA	0	0.049	0.029	74.224	-0.076	-0.076	0.000	0.000	0.000	0.000
404	A	407	ALA	0	-0.008	0.006	75.579	-0.083	-0.083	0.000	0.000	0.000	0.000
405	A	408	THR	0	0.018	0.010	75.313	-0.059	-0.059	0.000	0.000	0.000	0.000
406	A	409	ALA	0	0.007	0.030	77.938	-0.069	-0.069	0.000	0.000	0.000	0.000
407	A	410	ASN	0	-0.003	-0.021	79.690	-0.106	-0.106	0.000	0.000	0.000	0.000
408	A	411	HIS	0	0.003	0.000	78.917	-0.100	-0.100	0.000	0.000	0.000	0.000
409	A	412	THR	0	-0.039	-0.046	80.809	-0.043	-0.043	0.000	0.000	0.000	0.000
410	A	413	VAL	0	-0.021	-0.006	83.365	-0.051	-0.051	0.000	0.000	0.000	0.000
411	A	414	MET	0	0.017	0.011	86.148	-0.059	-0.059	0.000	0.000	0.000	0.000
412	A	415	ALA	0	-0.004	-0.002	85.074	-0.042	-0.042	0.000	0.000	0.000	0.000
413	A	416	LEU	0	0.013	0.009	85.503	-0.045	-0.045	0.000	0.000	0.000	0.000
414	A	417	MET	0	-0.013	0.002	88.727	-0.044	-0.044	0.000	0.000	0.000	0.000
415	A	418	ALA	0	0.031	0.026	90.498	-0.043	-0.043	0.000	0.000	0.000	0.000
416	A	419	SER	0	-0.041	-0.039	89.211	-0.027	-0.027	0.000	0.000	0.000	0.000
417	A	420	LEU	0	-0.051	-0.014	91.735	-0.032	-0.032	0.000	0.000	0.000	0.000
418	A	421	ASP	-1	-0.842	-0.913	94.230	3.326	3.326	0.000	0.000	0.000	0.000
419	A	422	ALA	0	-0.042	-0.026	93.758	-0.035	-0.035	0.000	0.000	0.000	0.000
420	A	423	GLU	-1	-0.964	-0.978	94.196	3.362	3.362	0.000	0.000	0.000	0.000
421	A	424	LYS	1	0.914	0.933	96.014	-3.319	-3.319	0.000	0.000	0.000	0.000
422	A	425	ALA	0	-0.018	0.008	99.333	-0.045	-0.045	0.000	0.000	0.000	0.000
423	A	426	GLN	0	-0.005	-0.025	95.706	-0.060	-0.060	0.000	0.000	0.000	0.000
424	A	427	GLY	0	0.033	0.025	99.503	-0.019	-0.019	0.000	0.000	0.000	0.000
425	A	428	GLN	0	0.001	-0.013	100.941	-0.043	-0.043	0.000	0.000	0.000	0.000
426	A	429	LYS	1	0.934	0.989	99.921	-3.280	-3.280	0.000	0.000	0.000	0.000
427	A	430	LYS	1	0.890	0.949	101.446	-3.189	-3.189	0.000	0.000	0.000	0.000
428	A	431	VAL	0	-0.003	-0.006	103.918	-0.019	-0.019	0.000	0.000	0.000	0.000
429	A	432	GLU	-1	-0.884	-0.943	106.298	2.999	2.999	0.000	0.000	0.000	0.000
430	A	433	GLU	-1	-0.910	-0.949	104.822	3.121	3.121	0.000	0.000	0.000	0.000
431	A	434	LEU	0	-0.037	-0.021	104.414	-0.022	-0.022	0.000	0.000	0.000	0.000
432	A	435	GLU	-1	-0.962	-0.985	108.778	2.906	2.906	0.000	0.000	0.000	0.000
433	A	436	GLY	0	0.013	0.002	111.518	-0.037	-0.037	0.000	0.000	0.000	0.000
434	A	437	GLU	-1	-0.954	-0.987	108.448	2.989	2.989	0.000	0.000	0.000	0.000
435	A	438	ILE	0	-0.002	0.003	111.055	-0.033	-0.033	0.000	0.000	0.000	0.000
436	A	439	THR	0	0.006	0.021	114.595	-0.035	-0.035	0.000	0.000	0.000	0.000
437	A	440	THR	0	0.017	0.015	116.090	-0.035	-0.035	0.000	0.000	0.000	0.000
438	A	441	LEU	0	-0.033	-0.024	113.457	-0.028	-0.028	0.000	0.000	0.000	0.000
439	A	442	ASN	0	-0.075	-0.045	117.531	-0.040	-0.040	0.000	0.000	0.000	0.000
440	A	443	HIS	0	-0.022	-0.020	120.135	-0.016	-0.016	0.000	0.000	0.000	0.000
441	A	444	LYS	1	0.963	0.984	117.759	-2.792	-2.792	0.000	0.000	0.000	0.000
442	A	445	LEU	0	-0.004	0.005	120.531	-0.022	-0.022	0.000	0.000	0.000	0.000
443	A	446	GLN	0	0.037	0.022	122.837	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	447	ASP	-1	-0.884	-0.947	125.481	2.561	2.561	0.000	0.000	0.000	0.000
445	A	448	ALA	0	-0.048	-0.018	124.810	-0.020	-0.020	0.000	0.000	0.000	0.000
446	A	449	SER	0	-0.026	-0.026	126.436	-0.017	-0.017	0.000	0.000	0.000	0.000
447	A	450	ALA	0	0.025	0.005	128.151	-0.023	-0.023	0.000	0.000	0.000	0.000
448	A	451	GLU	-1	-0.973	-0.961	130.023	2.491	2.491	0.000	0.000	0.000	0.000
449	A	452	VAL	0	0.002	-0.005	128.901	-0.022	-0.022	0.000	0.000	0.000	0.000
450	A	453	GLU	-1	-0.879	-0.916	131.847	2.440	2.440	0.000	0.000	0.000	0.000
451	A	454	ARG	1	0.861	0.906	132.127	-2.486	-2.486	0.000	0.000	0.000	0.000
452	A	455	LEU	0	0.005	0.006	132.617	-0.020	-0.020	0.000	0.000	0.000	0.000
453	A	456	ARG	1	0.907	0.953	129.334	-2.518	-2.518	0.000	0.000	0.000	0.000
454	A	457	ARG	1	0.817	0.922	136.114	-2.423	-2.423	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)