FMO DATABASE

FMODB ID: KGRN3

Calculation Name: 4LOG-A-Xray372

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4LOG

Chain ID: A

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

Base Structure: X-ray

Registration Date: 2023-09-20

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	553
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10938365.298314
FMO2-HF: Nuclear repulsion	10724790.895069
FMO2-HF: Total energy	-213574.403244
FMO2-MP2: Total energy	-214204.224432

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:5:GLU)

Summations of interaction energy for fragment #1(A:5: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.
86.928	94.628	5.376	-6.011	-7.064	0.051

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.992 / q_NPA : -1.003

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	7	GLY	0	-0.007	0.004	3.185	-9.643	-6.254	0.001	-1.804	-1.586	0.003
4	A	8	LYS	1	0.820	0.898	2.289	-76.757	-74.406	5.341	-3.698	-3.994	0.047
5	A	9	LEU	0	0.015	0.014	4.247	5.262	5.336	0.000	-0.033	-0.042	0.000
6	A	10	VAL	0	0.019	0.015	3.614	-8.487	-7.868	0.014	-0.236	-0.397	0.001
7	A	11	ILE	0	-0.022	-0.017	6.500	-1.182	-1.182	0.000	0.000	0.000	0.000
8	A	12	TRP	0	-0.033	-0.028	8.693	-1.333	-1.333	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.000	-0.007	11.961	-1.193	-1.193	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.003	-0.036	15.686	0.352	0.352	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.040	0.008	18.824	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	16	ASP	-1	-0.899	-0.922	21.000	13.454	13.454	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.942	0.979	20.341	-14.353	-14.353	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.047	0.044	22.073	0.134	0.134	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.013	-0.033	17.462	0.372	0.372	0.000	0.000	0.000	0.000
16	A	20	ASN	0	0.021	-0.006	17.930	1.918	1.918	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.035	0.020	20.173	0.012	0.012	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.006	0.012	14.866	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.019	0.001	15.374	0.764	0.764	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.975	-0.979	16.395	15.565	15.565	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.012	-0.001	17.700	-0.329	-0.329	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.000	-0.009	13.995	0.331	0.331	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.973	0.975	13.929	-18.150	-18.150	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.948	0.979	15.934	-13.947	-13.947	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.068	0.033	11.313	-0.476	-0.476	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.911	-0.939	11.258	23.807	23.807	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.825	0.909	13.512	-15.551	-15.551	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.913	-0.956	16.900	14.379	14.379	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.030	-0.035	13.155	0.368	0.368	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.040	-0.010	12.552	0.455	0.455	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.038	-0.001	8.113	2.246	2.246	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.923	0.955	6.720	-31.347	-31.347	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.050	0.029	7.832	3.266	3.266	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.081	-0.028	8.012	-2.719	-2.719	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.001	0.001	9.649	2.213	2.213	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.899	-0.930	9.183	34.543	34.543	0.000	0.000	0.000	0.000
37	A	41	HIS	0	-0.036	-0.021	12.845	0.035	0.035	0.000	0.000	0.000	0.000
38	A	42	PRO	0	-0.020	-0.007	12.335	-1.455	-1.455	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.841	-0.924	15.170	16.521	16.521	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.935	0.997	17.286	-17.396	-17.396	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.043	0.017	13.667	0.752	0.752	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.839	-0.932	15.142	17.339	17.339	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.952	-1.000	17.604	14.693	14.693	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.817	0.902	12.703	-20.631	-20.631	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.064	0.041	10.017	0.891	0.891	0.000	0.000	0.000	0.000
46	A	50	PRO	0	-0.047	-0.040	12.048	1.071	1.071	0.000	0.000	0.000	0.000
47	A	51	GLN	0	-0.105	-0.038	13.085	-0.177	-0.177	0.000	0.000	0.000	0.000
48	A	52	VAL	0	0.006	-0.005	7.662	-0.746	-0.746	0.000	0.000	0.000	0.000
49	A	53	ALA	0	0.048	0.038	8.680	1.893	1.893	0.000	0.000	0.000	0.000
50	A	54	ALA	0	-0.067	-0.042	10.038	-0.780	-0.780	0.000	0.000	0.000	0.000
51	A	55	THR	0	-0.109	-0.037	10.771	-0.763	-0.763	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.003	-0.019	8.354	-1.566	-1.566	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.918	-0.947	3.659	63.892	64.418	0.023	-0.118	-0.430	0.000
54	A	58	GLY	0	0.014	0.002	4.385	-8.574	-8.596	-0.001	-0.015	0.039	0.000
55	A	59	PRO	0	-0.008	0.009	4.436	10.783	11.005	-0.001	-0.011	-0.210	0.000
56	A	60	ASP	-1	-0.710	-0.811	4.443	60.769	60.922	-0.001	-0.015	-0.137	0.000
57	A	61	ILE	0	-0.042	-0.001	6.551	-5.341	-5.341	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.010	0.010	10.118	1.053	1.053	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.016	-0.015	12.589	-1.626	-1.626	0.000	0.000	0.000	0.000
60	A	64	TRP	0	-0.026	-0.034	16.130	0.173	0.173	0.000	0.000	0.000	0.000
61	A	65	ALA	0	0.006	0.025	19.099	-0.165	-0.165	0.000	0.000	0.000	0.000
62	A	66	HIS	0	0.010	0.003	21.430	0.779	0.779	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.874	-0.940	22.877	13.161	13.161	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.975	0.981	20.057	-15.016	-15.016	0.000	0.000	0.000	0.000
65	A	69	PHE	0	-0.003	-0.016	16.646	0.559	0.559	0.000	0.000	0.000	0.000
66	A	70	GLY	0	-0.003	-0.006	20.062	0.154	0.154	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.009	-0.006	21.621	-0.099	-0.099	0.000	0.000	0.000	0.000
68	A	72	TYR	0	-0.002	-0.025	16.282	0.172	0.172	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.031	0.027	17.998	0.398	0.398	0.000	0.000	0.000	0.000
70	A	74	GLN	0	-0.045	-0.008	19.510	-0.453	-0.453	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.056	-0.027	18.016	-0.556	-0.556	0.000	0.000	0.000	0.000
72	A	76	GLY	0	-0.017	-0.005	17.141	0.780	0.780	0.000	0.000	0.000	0.000
73	A	77	LEU	0	0.004	0.018	13.512	0.887	0.887	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.043	-0.018	12.817	1.760	1.760	0.000	0.000	0.000	0.000
75	A	79	ALA	0	-0.022	-0.022	12.510	-0.938	-0.938	0.000	0.000	0.000	0.000
76	A	80	GLU	-1	-0.985	-0.985	14.573	14.003	14.003	0.000	0.000	0.000	0.000
77	A	81	ILE	0	-0.056	-0.004	16.025	0.325	0.325	0.000	0.000	0.000	0.000
78	A	82	THR	0	0.027	-0.008	18.062	-0.936	-0.936	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.012	0.016	20.735	0.008	0.008	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.842	-0.918	22.618	12.424	12.424	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.970	0.975	25.892	-9.920	-9.920	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.050	-0.031	28.538	-0.229	-0.229	0.000	0.000	0.000	0.000
83	A	87	PHE	0	0.015	0.009	22.112	-0.204	-0.204	0.000	0.000	0.000	0.000
84	A	88	GLN	0	-0.018	-0.021	25.865	0.006	0.006	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.877	-0.929	27.565	9.776	9.776	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.950	0.978	26.869	-11.804	-11.804	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.030	0.040	23.999	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	92	TYR	0	0.013	-0.001	28.696	-0.411	-0.411	0.000	0.000	0.000	0.000
89	A	93	PRO	0	-0.014	-0.018	30.068	0.284	0.284	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.039	0.014	30.975	0.182	0.182	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.004	-0.004	27.091	0.298	0.298	0.000	0.000	0.000	0.000
92	A	96	TRP	0	0.014	-0.011	22.356	0.592	0.592	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.992	-0.988	26.492	10.576	10.576	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.010	0.009	26.314	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.025	-0.003	21.755	0.307	0.307	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.933	0.982	22.778	-10.794	-10.794	0.000	0.000	0.000	0.000
97	A	101	TYR	0	0.050	0.002	23.074	-0.229	-0.229	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.042	-0.007	24.846	-0.284	-0.284	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.012	0.002	27.213	-0.108	-0.108	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.902	0.957	22.486	-13.061	-13.061	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.004	-0.001	21.834	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	106	ILE	0	0.012	0.006	18.646	0.476	0.476	0.000	0.000	0.000	0.000
103	A	107	ALA	0	-0.004	-0.010	17.635	1.001	1.001	0.000	0.000	0.000	0.000
104	A	108	TYR	0	-0.012	-0.059	16.346	-0.742	-0.742	0.000	0.000	0.000	0.000
105	A	109	PRO	0	-0.032	-0.012	19.967	0.367	0.367	0.000	0.000	0.000	0.000
106	A	110	ILE	0	0.012	0.004	19.725	0.056	0.056	0.000	0.000	0.000	0.000
107	A	111	ALA	0	-0.032	0.003	23.110	-0.448	-0.448	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.055	-0.023	25.761	0.176	0.176	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.923	-0.956	28.571	11.157	11.157	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.016	-0.008	30.693	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.036	0.012	33.970	-0.109	-0.109	0.000	0.000	0.000	0.000
112	A	116	SER	0	0.030	0.015	37.044	-0.165	-0.165	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.019	-0.014	39.737	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.009	0.008	39.229	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	119	TYR	0	0.002	-0.014	43.621	-0.166	-0.166	0.000	0.000	0.000	0.000
116	A	120	ASN	0	0.076	0.023	46.836	0.093	0.093	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.886	0.940	47.072	-6.961	-6.961	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.908	-0.948	51.151	6.127	6.127	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.110	-0.056	52.339	-0.131	-0.131	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.008	-0.014	51.847	-0.107	-0.107	0.000	0.000	0.000	0.000
121	A	125	PRO	0	-0.001	0.015	52.265	0.139	0.139	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.065	-0.052	53.044	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	127	PRO	0	-0.003	0.011	48.885	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.024	0.034	51.126	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.967	0.972	48.571	-6.513	-6.513	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.055	-0.036	50.406	0.106	0.106	0.000	0.000	0.000	0.000
127	A	131	TRP	0	0.040	0.005	45.423	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.801	-0.923	51.807	6.042	6.042	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.963	-0.949	54.690	5.792	5.792	0.000	0.000	0.000	0.000
130	A	134	ILE	0	-0.012	-0.008	50.180	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.003	-0.004	54.665	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.043	-0.028	57.268	-0.050	-0.050	0.000	0.000	0.000	0.000
133	A	137	LEU	0	0.044	0.034	54.123	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.734	-0.867	55.883	5.905	5.905	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.913	0.958	57.348	-5.074	-5.074	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.949	-0.974	60.216	5.375	5.375	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.028	0.006	54.824	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.791	0.893	55.261	-5.874	-5.874	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.015	0.015	59.965	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	144	LYS	1	0.863	0.939	60.289	-5.269	-5.269	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.002	-0.003	59.941	0.062	0.062	0.000	0.000	0.000	0.000
142	A	146	LYS	1	0.845	0.917	54.515	-5.883	-5.883	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.023	-0.010	51.865	-0.069	-0.069	0.000	0.000	0.000	0.000
144	A	148	ALA	0	0.097	0.056	53.189	0.065	0.065	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.006	0.004	46.425	0.101	0.101	0.000	0.000	0.000	0.000
146	A	150	MET	0	-0.002	0.002	47.120	-0.079	-0.079	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.018	0.016	42.530	0.122	0.122	0.000	0.000	0.000	0.000
148	A	152	ASN	0	0.070	0.030	38.382	-0.281	-0.281	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.015	-0.007	41.750	0.080	0.080	0.000	0.000	0.000	0.000
150	A	154	GLN	0	-0.031	-0.026	40.385	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.933	-0.957	36.083	8.974	8.974	0.000	0.000	0.000	0.000
152	A	156	PRO	0	0.011	0.012	37.001	-0.107	-0.107	0.000	0.000	0.000	0.000
153	A	157	TYR	0	0.008	-0.006	32.432	-0.146	-0.146	0.000	0.000	0.000	0.000
154	A	158	PHE	0	-0.010	-0.022	35.537	0.031	0.031	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.007	0.004	39.204	-0.126	-0.126	0.000	0.000	0.000	0.000
156	A	160	TRP	0	-0.048	0.019	38.307	-0.266	-0.266	0.000	0.000	0.000	0.000
157	A	161	PRO	0	0.013	0.011	39.158	-0.132	-0.132	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.019	0.010	41.447	-0.111	-0.111	0.000	0.000	0.000	0.000
159	A	163	ILE	0	-0.034	-0.021	42.845	-0.151	-0.151	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.041	0.024	41.356	-0.125	-0.125	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.023	-0.001	43.405	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.958	-0.982	45.520	6.346	6.346	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.021	-0.017	45.812	-0.140	-0.140	0.000	0.000	0.000	0.000
164	A	168	GLY	0	-0.058	-0.014	44.061	0.064	0.064	0.000	0.000	0.000	0.000
165	A	169	TYR	0	-0.082	-0.105	39.512	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	170	ALA	0	0.040	0.019	35.928	-0.095	-0.095	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.000	-0.013	34.254	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	172	LYS	1	0.973	1.005	36.536	-7.663	-7.663	0.000	0.000	0.000	0.000
169	A	173	TYR	0	-0.075	-0.041	30.773	0.238	0.238	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.904	-0.948	35.987	7.794	7.794	0.000	0.000	0.000	0.000
171	A	175	ASN	0	-0.026	-0.023	35.803	0.085	0.085	0.000	0.000	0.000	0.000
172	A	176	GLY	0	-0.024	-0.003	31.804	0.177	0.177	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.888	0.946	27.479	-10.938	-10.938	0.000	0.000	0.000	0.000
174	A	178	TYR	0	0.032	0.014	29.649	-0.111	-0.111	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.865	-0.931	33.538	8.420	8.420	0.000	0.000	0.000	0.000
176	A	180	ILE	0	-0.047	-0.037	33.238	-0.170	-0.170	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.902	0.956	36.030	-8.585	-8.585	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.868	-0.890	39.462	7.473	7.473	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.059	0.013	38.791	0.203	0.203	0.000	0.000	0.000	0.000
180	A	184	GLY	0	0.005	0.019	41.151	-0.248	-0.248	0.000	0.000	0.000	0.000
181	A	185	VAL	0	0.002	0.000	41.055	0.001	0.001	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.879	-0.954	43.878	6.481	6.481	0.000	0.000	0.000	0.000
183	A	187	ASN	0	0.024	0.012	45.897	-0.210	-0.210	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.022	-0.028	48.618	-0.076	-0.076	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.015	-0.012	49.173	-0.064	-0.064	0.000	0.000	0.000	0.000
186	A	190	ALA	0	-0.013	0.014	46.561	0.072	0.072	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.975	0.971	47.848	-6.158	-6.158	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.077	-0.017	50.946	-0.093	-0.093	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.064	0.023	48.352	-0.081	-0.081	0.000	0.000	0.000	0.000
190	A	194	LEU	0	0.041	0.024	46.651	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.003	-0.006	49.162	-0.082	-0.082	0.000	0.000	0.000	0.000
192	A	196	PHE	0	-0.021	0.004	51.016	-0.062	-0.062	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.006	-0.006	46.369	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	198	VAL	0	-0.006	-0.009	50.447	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	199	ASP	-1	-0.847	-0.955	52.579	5.684	5.684	0.000	0.000	0.000	0.000
196	A	200	LEU	0	-0.011	0.002	50.467	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	201	ILE	0	-0.011	0.007	49.636	-0.068	-0.068	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.870	0.962	54.080	-5.626	-5.626	0.000	0.000	0.000	0.000
199	A	203	ASN	0	-0.044	-0.021	57.052	-0.119	-0.119	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.803	0.903	54.893	-5.957	-5.957	0.000	0.000	0.000	0.000
201	A	205	HIS	0	-0.015	-0.013	54.946	-0.076	-0.076	0.000	0.000	0.000	0.000
202	A	206	MET	0	-0.024	0.011	48.779	0.125	0.125	0.000	0.000	0.000	0.000
203	A	207	ASN	0	-0.035	-0.042	50.392	-0.191	-0.191	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.054	0.023	48.814	0.137	0.137	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.900	-0.936	47.512	6.604	6.604	0.000	0.000	0.000	0.000
206	A	210	THR	0	-0.059	-0.028	45.131	0.025	0.025	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.735	-0.858	41.185	7.881	7.881	0.000	0.000	0.000	0.000
208	A	212	TYR	0	-0.019	-0.010	35.992	-0.044	-0.044	0.000	0.000	0.000	0.000
209	A	213	SER	0	-0.030	-0.025	40.098	-0.123	-0.123	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.014	-0.006	41.075	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	215	ALA	0	0.003	0.006	42.684	-0.151	-0.151	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.887	-0.933	37.951	8.586	8.586	0.000	0.000	0.000	0.000
213	A	217	ALA	0	-0.028	-0.019	42.286	-0.100	-0.100	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.002	0.002	44.935	-0.130	-0.130	0.000	0.000	0.000	0.000
215	A	219	PHE	0	-0.052	-0.014	44.571	-0.175	-0.175	0.000	0.000	0.000	0.000
216	A	220	ASN	0	0.038	0.004	40.882	-0.194	-0.194	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.928	0.977	45.335	-6.949	-6.949	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.014	0.016	48.791	-0.126	-0.126	0.000	0.000	0.000	0.000
219	A	223	GLU	-1	-0.975	-0.984	50.560	6.247	6.247	0.000	0.000	0.000	0.000
220	A	224	THR	0	-0.044	-0.029	48.913	-0.101	-0.101	0.000	0.000	0.000	0.000
221	A	225	ALA	0	-0.041	0.003	50.200	0.061	0.061	0.000	0.000	0.000	0.000
222	A	226	MET	0	-0.027	-0.022	47.513	0.085	0.085	0.000	0.000	0.000	0.000
223	A	227	THR	0	0.006	-0.034	42.583	0.035	0.035	0.000	0.000	0.000	0.000
224	A	228	ILE	0	-0.005	0.000	40.174	0.010	0.010	0.000	0.000	0.000	0.000
225	A	229	ASN	0	0.060	-0.003	37.375	0.264	0.264	0.000	0.000	0.000	0.000
226	A	230	GLY	0	0.040	0.022	34.317	-0.093	-0.093	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.002	-0.022	31.813	-0.152	-0.152	0.000	0.000	0.000	0.000
228	A	232	TRP	0	0.042	0.033	30.751	0.079	0.079	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.019	-0.008	32.465	-0.040	-0.040	0.000	0.000	0.000	0.000
230	A	234	TRP	0	0.008	0.014	34.946	-0.182	-0.182	0.000	0.000	0.000	0.000
231	A	235	SER	0	0.011	0.020	33.742	-0.169	-0.169	0.000	0.000	0.000	0.000
232	A	236	ASN	0	-0.031	-0.027	35.989	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	237	ILE	0	-0.059	-0.028	37.467	-0.235	-0.235	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.922	-0.971	38.276	8.218	8.218	0.000	0.000	0.000	0.000
235	A	239	THR	0	-0.062	-0.018	38.305	-0.162	-0.162	0.000	0.000	0.000	0.000
236	A	240	SER	0	-0.045	-0.008	40.968	-0.233	-0.233	0.000	0.000	0.000	0.000
237	A	241	LYS	1	0.925	0.942	41.963	-7.645	-7.645	0.000	0.000	0.000	0.000
238	A	242	VAL	0	0.037	0.041	45.865	-0.187	-0.187	0.000	0.000	0.000	0.000
239	A	243	ASN	0	-0.007	-0.002	46.176	0.311	0.311	0.000	0.000	0.000	0.000
240	A	244	TYR	0	0.021	0.026	39.827	-0.082	-0.082	0.000	0.000	0.000	0.000
241	A	245	GLY	0	-0.021	-0.017	44.145	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	246	VAL	0	-0.016	0.014	38.951	-0.028	-0.028	0.000	0.000	0.000	0.000
243	A	247	THR	0	-0.040	-0.027	42.332	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	248	VAL	0	-0.011	-0.010	42.669	0.117	0.117	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.028	-0.032	40.507	-0.173	-0.173	0.000	0.000	0.000	0.000
246	A	250	PRO	0	-0.011	0.007	44.315	-0.052	-0.052	0.000	0.000	0.000	0.000
247	A	251	THR	0	-0.026	0.000	46.825	0.094	0.094	0.000	0.000	0.000	0.000
248	A	252	PHE	0	0.064	0.013	48.822	-0.071	-0.071	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.975	1.021	50.506	-6.093	-6.093	0.000	0.000	0.000	0.000
250	A	254	GLY	0	-0.047	-0.036	52.327	-0.053	-0.053	0.000	0.000	0.000	0.000
251	A	255	GLN	0	-0.017	-0.004	47.479	0.029	0.029	0.000	0.000	0.000	0.000
252	A	256	PRO	0	-0.006	-0.014	44.141	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	257	SER	0	-0.001	-0.019	43.031	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	258	LYS	1	0.943	0.974	39.873	-7.537	-7.537	0.000	0.000	0.000	0.000
255	A	259	PRO	0	0.010	-0.003	36.804	0.050	0.050	0.000	0.000	0.000	0.000
256	A	260	PHE	0	-0.005	0.007	32.819	0.067	0.067	0.000	0.000	0.000	0.000
257	A	261	VAL	0	-0.039	-0.009	29.975	0.085	0.085	0.000	0.000	0.000	0.000
258	A	262	GLY	0	0.020	0.009	28.047	0.195	0.195	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.006	-0.020	24.010	-0.081	-0.081	0.000	0.000	0.000	0.000
260	A	264	LEU	0	-0.005	0.010	20.051	0.491	0.491	0.000	0.000	0.000	0.000
261	A	265	SER	0	0.015	-0.013	20.094	-0.056	-0.056	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.050	0.010	15.610	0.592	0.592	0.000	0.000	0.000	0.000
263	A	267	GLY	0	0.027	0.026	15.102	-0.779	-0.779	0.000	0.000	0.000	0.000
264	A	268	ILE	0	0.004	-0.001	10.369	1.502	1.502	0.000	0.000	0.000	0.000
265	A	269	ASN	0	0.005	-0.027	6.877	-5.962	-5.962	0.000	0.000	0.000	0.000
266	A	270	ALA	0	0.010	0.004	9.911	0.477	0.477	0.000	0.000	0.000	0.000
267	A	271	ALA	0	-0.018	-0.004	8.171	-1.576	-1.576	0.000	0.000	0.000	0.000
268	A	272	SER	0	-0.047	-0.016	5.753	2.190	2.190	0.000	0.000	0.000	0.000
269	A	273	PRO	0	-0.001	0.008	3.738	-7.716	-7.431	0.001	-0.048	-0.238	0.000
270	A	274	ASN	0	-0.018	-0.021	4.353	-8.396	-8.293	-0.001	-0.033	-0.069	0.000
271	A	275	LYS	1	0.838	0.897	8.339	-29.130	-29.130	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.922	-0.963	11.183	17.404	17.404	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.033	0.032	8.499	-0.801	-0.801	0.000	0.000	0.000	0.000
274	A	278	ALA	0	-0.003	-0.011	9.704	-1.233	-1.233	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.884	0.962	11.516	-17.431	-17.431	0.000	0.000	0.000	0.000
276	A	280	GLU	-1	-0.907	-0.960	14.969	16.540	16.540	0.000	0.000	0.000	0.000
277	A	281	PHE	0	-0.073	-0.028	13.216	-0.929	-0.929	0.000	0.000	0.000	0.000
278	A	282	LEU	0	-0.010	-0.021	13.945	-1.002	-1.002	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.824	-0.891	16.937	14.546	14.546	0.000	0.000	0.000	0.000
280	A	284	ASN	0	-0.045	-0.021	19.102	-1.440	-1.440	0.000	0.000	0.000	0.000
281	A	285	TYR	0	-0.031	-0.013	17.590	-0.104	-0.104	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.024	0.040	16.860	-0.709	-0.709	0.000	0.000	0.000	0.000
283	A	287	LEU	0	-0.010	0.001	19.774	-0.806	-0.806	0.000	0.000	0.000	0.000
284	A	288	THR	0	-0.036	-0.068	22.398	-0.505	-0.505	0.000	0.000	0.000	0.000
285	A	289	ASP	-1	-0.802	-0.835	25.077	11.020	11.020	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.902	-0.967	25.202	11.815	11.815	0.000	0.000	0.000	0.000
287	A	291	GLY	0	-0.012	-0.007	22.321	0.277	0.277	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.048	-0.048	22.605	0.402	0.402	0.000	0.000	0.000	0.000
289	A	293	GLU	-1	-0.942	-0.946	24.307	11.047	11.047	0.000	0.000	0.000	0.000
290	A	294	ALA	0	-0.023	-0.014	22.486	-0.179	-0.179	0.000	0.000	0.000	0.000
291	A	295	VAL	0	-0.042	-0.025	20.482	0.238	0.238	0.000	0.000	0.000	0.000
292	A	296	ASN	0	-0.025	-0.014	23.319	-0.288	-0.288	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.961	0.982	26.577	-11.792	-11.792	0.000	0.000	0.000	0.000
294	A	298	ASP	-1	-0.930	-0.958	23.481	13.582	13.582	0.000	0.000	0.000	0.000
295	A	299	LYS	1	0.878	0.928	24.425	-13.096	-13.096	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.012	0.017	26.202	0.304	0.304	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.017	-0.009	23.479	0.250	0.250	0.000	0.000	0.000	0.000
298	A	302	GLY	0	-0.034	-0.005	27.434	-0.049	-0.049	0.000	0.000	0.000	0.000
299	A	303	ALA	0	0.048	0.025	30.745	-0.047	-0.047	0.000	0.000	0.000	0.000
300	A	304	VAL	0	0.042	0.021	26.763	0.485	0.485	0.000	0.000	0.000	0.000
301	A	305	ALA	0	-0.028	-0.030	25.723	-0.380	-0.380	0.000	0.000	0.000	0.000
302	A	306	LEU	0	-0.006	-0.005	25.457	-0.193	-0.193	0.000	0.000	0.000	0.000
303	A	307	LYS	1	0.870	0.919	28.114	-9.945	-9.945	0.000	0.000	0.000	0.000
304	A	308	SER	0	-0.055	-0.065	29.929	-0.276	-0.276	0.000	0.000	0.000	0.000
305	A	309	TYR	0	0.117	0.044	27.850	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	310	GLU	-1	-0.854	-0.916	30.879	9.747	9.747	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.993	-1.015	32.485	8.707	8.707	0.000	0.000	0.000	0.000
308	A	312	GLU	-1	-0.958	-0.965	33.150	9.489	9.489	0.000	0.000	0.000	0.000
309	A	313	LEU	0	-0.040	-0.024	30.364	-0.183	-0.183	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.006	0.004	34.921	-0.193	-0.193	0.000	0.000	0.000	0.000
311	A	315	LYS	1	0.928	0.962	37.721	-7.885	-7.885	0.000	0.000	0.000	0.000
312	A	316	ASP	-1	-0.844	-0.900	37.092	8.372	8.372	0.000	0.000	0.000	0.000
313	A	317	PRO	0	0.014	0.000	38.883	0.058	0.058	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.855	0.891	35.936	-8.777	-8.777	0.000	0.000	0.000	0.000
315	A	319	ILE	0	0.014	0.011	33.163	0.051	0.051	0.000	0.000	0.000	0.000
316	A	320	ALA	0	0.011	0.012	36.268	0.070	0.070	0.000	0.000	0.000	0.000
317	A	321	ALA	0	-0.015	0.001	38.442	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	322	THR	0	-0.028	-0.013	33.314	0.018	0.018	0.000	0.000	0.000	0.000
319	A	323	MET	0	0.002	0.008	31.235	0.107	0.107	0.000	0.000	0.000	0.000
320	A	324	GLU	-1	-0.835	-0.922	35.489	7.510	7.510	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.018	-0.012	38.321	-0.265	-0.265	0.000	0.000	0.000	0.000
322	A	326	ALA	0	-0.014	-0.009	33.504	-0.028	-0.028	0.000	0.000	0.000	0.000
323	A	327	GLN	0	-0.023	-0.012	35.476	0.040	0.040	0.000	0.000	0.000	0.000
324	A	328	LYS	1	0.827	0.927	36.937	-7.563	-7.563	0.000	0.000	0.000	0.000
325	A	329	GLY	0	0.002	0.004	37.007	-0.220	-0.220	0.000	0.000	0.000	0.000
326	A	330	GLU	-1	-0.877	-0.937	35.222	8.635	8.635	0.000	0.000	0.000	0.000
327	A	331	ILE	0	0.030	-0.001	29.290	0.115	0.115	0.000	0.000	0.000	0.000
328	A	332	MET	0	-0.018	-0.001	29.057	-0.142	-0.142	0.000	0.000	0.000	0.000
329	A	333	PRO	0	0.026	0.008	28.981	0.408	0.408	0.000	0.000	0.000	0.000
330	A	334	ASN	0	0.034	0.017	24.548	-0.319	-0.319	0.000	0.000	0.000	0.000
331	A	335	ILE	0	-0.041	-0.009	25.833	0.396	0.396	0.000	0.000	0.000	0.000
332	A	336	PRO	0	0.048	0.016	26.371	-0.060	-0.060	0.000	0.000	0.000	0.000
333	A	337	GLN	0	-0.024	-0.025	27.979	-0.282	-0.282	0.000	0.000	0.000	0.000
334	A	338	MET	0	0.022	0.015	29.873	-0.503	-0.503	0.000	0.000	0.000	0.000
335	A	339	SER	0	-0.033	-0.003	29.298	-0.136	-0.136	0.000	0.000	0.000	0.000
336	A	340	ALA	0	0.043	0.040	31.927	-0.235	-0.235	0.000	0.000	0.000	0.000
337	A	341	PHE	0	-0.003	-0.007	34.963	-0.303	-0.303	0.000	0.000	0.000	0.000
338	A	342	TRP	0	-0.004	-0.015	30.869	-0.444	-0.444	0.000	0.000	0.000	0.000
339	A	343	TYR	0	0.000	-0.005	35.580	-0.218	-0.218	0.000	0.000	0.000	0.000
340	A	344	ALA	0	0.013	0.031	37.388	-0.263	-0.263	0.000	0.000	0.000	0.000
341	A	345	VAL	0	0.041	0.020	39.386	-0.245	-0.245	0.000	0.000	0.000	0.000
342	A	346	ARG	1	0.944	0.967	34.738	-9.052	-9.052	0.000	0.000	0.000	0.000
343	A	347	THR	0	-0.028	-0.011	40.475	-0.182	-0.182	0.000	0.000	0.000	0.000
344	A	348	ALA	0	-0.001	-0.012	43.225	-0.185	-0.185	0.000	0.000	0.000	0.000
345	A	349	VAL	0	-0.004	-0.015	42.796	-0.191	-0.191	0.000	0.000	0.000	0.000
346	A	350	ILE	0	0.037	0.020	43.907	-0.173	-0.173	0.000	0.000	0.000	0.000
347	A	351	ASN	0	-0.017	-0.006	45.899	-0.149	-0.149	0.000	0.000	0.000	0.000
348	A	352	ALA	0	0.008	0.011	48.598	-0.132	-0.132	0.000	0.000	0.000	0.000
349	A	353	ALA	0	-0.041	-0.010	48.443	-0.147	-0.147	0.000	0.000	0.000	0.000
350	A	354	SER	0	-0.042	-0.034	49.579	-0.139	-0.139	0.000	0.000	0.000	0.000
351	A	355	GLY	0	-0.020	-0.001	51.529	-0.124	-0.124	0.000	0.000	0.000	0.000
352	A	356	ARG	1	0.892	0.960	49.484	-6.581	-6.581	0.000	0.000	0.000	0.000
353	A	357	GLN	0	-0.009	-0.019	51.808	-0.074	-0.074	0.000	0.000	0.000	0.000
354	A	358	THR	0	-0.027	-0.061	53.568	0.063	0.063	0.000	0.000	0.000	0.000
355	A	359	VAL	0	0.007	-0.006	50.907	0.113	0.113	0.000	0.000	0.000	0.000
356	A	360	ASP	-1	-0.908	-0.966	51.003	6.196	6.196	0.000	0.000	0.000	0.000
357	A	361	GLU	-1	-0.820	-0.868	51.571	5.993	5.993	0.000	0.000	0.000	0.000
358	A	362	ALA	0	-0.027	0.008	47.951	0.114	0.114	0.000	0.000	0.000	0.000
359	A	363	LEU	0	-0.008	-0.002	46.159	0.191	0.191	0.000	0.000	0.000	0.000
360	A	364	LYS	1	0.941	0.990	46.822	-6.459	-6.459	0.000	0.000	0.000	0.000
361	A	365	ASP	-1	-0.918	-0.964	46.571	6.735	6.735	0.000	0.000	0.000	0.000
362	A	366	ALA	0	-0.064	-0.048	42.973	0.170	0.170	0.000	0.000	0.000	0.000
363	A	367	GLN	0	-0.069	-0.049	42.383	0.251	0.251	0.000	0.000	0.000	0.000
364	A	368	THR	0	-0.032	-0.013	43.139	0.163	0.163	0.000	0.000	0.000	0.000
365	A	369	ASN	0	-0.017	-0.034	40.324	0.288	0.288	0.000	0.000	0.000	0.000
366	A	370	ALA	0	0.053	0.028	38.034	0.219	0.219	0.000	0.000	0.000	0.000
367	A	371	ALA	0	0.008	0.017	37.538	0.221	0.221	0.000	0.000	0.000	0.000
368	A	372	ALA	0	-0.076	-0.033	38.933	-0.055	-0.055	0.000	0.000	0.000	0.000
369	A	1215	GLU	-1	-0.928	-0.966	34.964	9.260	9.260	0.000	0.000	0.000	0.000
370	A	1216	PHE	0	-0.070	-0.033	34.582	0.113	0.113	0.000	0.000	0.000	0.000
371	A	1217	LEU	0	-0.030	-0.034	35.439	-0.134	-0.134	0.000	0.000	0.000	0.000
372	A	1218	ASP	-1	-0.797	-0.870	30.418	9.926	9.926	0.000	0.000	0.000	0.000
373	A	1219	SER	0	-0.031	-0.058	28.869	0.394	0.394	0.000	0.000	0.000	0.000
374	A	1220	ILE	0	0.057	0.020	30.635	-0.343	-0.343	0.000	0.000	0.000	0.000
375	A	1221	HIS	0	-0.007	0.003	27.628	-0.158	-0.158	0.000	0.000	0.000	0.000
376	A	1222	GLU	-1	-0.839	-0.890	30.457	10.133	10.133	0.000	0.000	0.000	0.000
377	A	1223	THR	0	-0.011	0.022	33.525	-0.352	-0.352	0.000	0.000	0.000	0.000
378	A	1224	SER	0	0.024	-0.014	35.012	-0.398	-0.398	0.000	0.000	0.000	0.000
379	A	1225	ALA	0	-0.030	-0.020	35.274	-0.260	-0.260	0.000	0.000	0.000	0.000
380	A	1226	ARG	1	0.955	0.985	37.217	-7.862	-7.862	0.000	0.000	0.000	0.000
381	A	1227	LEU	0	-0.019	-0.007	39.774	-0.275	-0.275	0.000	0.000	0.000	0.000
382	A	1228	LEU	0	0.002	0.007	39.667	-0.243	-0.243	0.000	0.000	0.000	0.000
383	A	1229	PHE	0	0.020	0.007	41.572	-0.220	-0.220	0.000	0.000	0.000	0.000
384	A	1230	MET	0	-0.035	-0.033	43.217	-0.196	-0.196	0.000	0.000	0.000	0.000
385	A	1231	ALA	0	0.017	0.031	45.241	-0.208	-0.208	0.000	0.000	0.000	0.000
386	A	1232	VAL	0	0.051	0.036	44.944	-0.191	-0.191	0.000	0.000	0.000	0.000
387	A	1233	LYS	1	0.932	0.963	47.302	-6.778	-6.778	0.000	0.000	0.000	0.000
388	A	1234	TRP	0	-0.024	-0.025	49.164	-0.121	-0.121	0.000	0.000	0.000	0.000
389	A	1235	ALA	0	0.050	0.017	50.717	-0.135	-0.135	0.000	0.000	0.000	0.000
390	A	1236	LYS	1	0.893	0.937	50.050	-6.342	-6.342	0.000	0.000	0.000	0.000
391	A	1237	ASN	0	-0.046	-0.014	53.419	-0.035	-0.035	0.000	0.000	0.000	0.000
392	A	1238	LEU	0	-0.014	0.007	55.404	-0.134	-0.134	0.000	0.000	0.000	0.000
393	A	1239	PRO	0	0.016	0.001	57.741	0.009	0.009	0.000	0.000	0.000	0.000
394	A	1240	VAL	0	0.027	0.004	59.934	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	1241	PHE	0	0.025	0.041	52.245	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	1242	SER	0	-0.028	-0.015	57.300	0.011	0.011	0.000	0.000	0.000	0.000
397	A	1243	SER	0	-0.082	-0.049	58.219	-0.040	-0.040	0.000	0.000	0.000	0.000
398	A	1244	LEU	0	0.061	0.044	57.425	-0.067	-0.067	0.000	0.000	0.000	0.000
399	A	1245	PRO	0	0.018	0.016	58.357	0.079	0.079	0.000	0.000	0.000	0.000
400	A	1246	PHE	0	0.033	0.031	50.782	0.089	0.089	0.000	0.000	0.000	0.000
401	A	1247	ARG	1	0.942	0.951	52.769	-5.787	-5.787	0.000	0.000	0.000	0.000
402	A	1248	ASP	-1	-0.682	-0.836	53.001	5.665	5.665	0.000	0.000	0.000	0.000
403	A	1249	GLN	0	-0.064	-0.039	52.937	0.169	0.169	0.000	0.000	0.000	0.000
404	A	1250	VAL	0	-0.030	-0.020	47.808	0.103	0.103	0.000	0.000	0.000	0.000
405	A	1251	ILE	0	0.030	0.004	49.001	0.100	0.100	0.000	0.000	0.000	0.000
406	A	1252	LEU	0	-0.007	0.003	49.958	0.075	0.075	0.000	0.000	0.000	0.000
407	A	1253	LEU	0	-0.034	-0.029	47.211	0.082	0.082	0.000	0.000	0.000	0.000
408	A	1254	GLU	-1	-0.947	-0.984	44.690	7.166	7.166	0.000	0.000	0.000	0.000
409	A	1255	GLU	-1	-0.909	-0.958	45.268	6.869	6.869	0.000	0.000	0.000	0.000
410	A	1256	ALA	0	-0.053	-0.016	47.567	0.007	0.007	0.000	0.000	0.000	0.000
411	A	1257	TRP	0	0.024	0.009	38.041	0.023	0.023	0.000	0.000	0.000	0.000
412	A	1258	SER	0	0.008	0.004	42.118	0.027	0.027	0.000	0.000	0.000	0.000
413	A	1259	GLU	-1	-0.809	-0.914	43.160	6.559	6.559	0.000	0.000	0.000	0.000
414	A	1260	LEU	0	0.004	-0.010	46.283	-0.048	-0.048	0.000	0.000	0.000	0.000
415	A	1261	PHE	0	-0.031	0.001	38.067	-0.018	-0.018	0.000	0.000	0.000	0.000
416	A	1262	LEU	0	0.001	0.007	41.306	0.009	0.009	0.000	0.000	0.000	0.000
417	A	1263	LEU	0	0.000	-0.002	43.879	-0.051	-0.051	0.000	0.000	0.000	0.000
418	A	1264	GLY	0	-0.014	0.002	45.433	-0.075	-0.075	0.000	0.000	0.000	0.000
419	A	1265	ALA	0	0.028	-0.002	41.250	0.000	0.000	0.000	0.000	0.000	0.000
420	A	1266	ILE	0	-0.006	0.018	43.047	0.027	0.027	0.000	0.000	0.000	0.000
421	A	1267	GLN	0	-0.031	-0.016	45.497	0.018	0.018	0.000	0.000	0.000	0.000
422	A	1268	TRP	0	-0.037	-0.030	39.293	-0.043	-0.043	0.000	0.000	0.000	0.000
423	A	1269	SER	0	-0.041	-0.038	42.392	0.035	0.035	0.000	0.000	0.000	0.000
424	A	1270	LEU	0	-0.013	0.007	44.413	-0.020	-0.020	0.000	0.000	0.000	0.000
425	A	1271	PRO	0	-0.089	-0.035	47.420	-0.040	-0.040	0.000	0.000	0.000	0.000
426	A	1272	LEU	0	0.026	0.032	41.193	-0.021	-0.021	0.000	0.000	0.000	0.000
427	A	1273	ASP	-1	-0.881	-0.939	43.424	7.054	7.054	0.000	0.000	0.000	0.000
428	A	1274	SER	0	-0.057	-0.045	37.963	0.171	0.171	0.000	0.000	0.000	0.000
429	A	1275	CYS	0	-0.057	-0.025	37.945	-0.099	-0.099	0.000	0.000	0.000	0.000
430	A	1276	PRO	0	0.024	0.011	35.222	0.237	0.237	0.000	0.000	0.000	0.000
431	A	1277	LEU	0	0.000	-0.017	34.538	0.058	0.058	0.000	0.000	0.000	0.000
432	A	1278	LEU	0	-0.023	0.009	33.896	0.117	0.117	0.000	0.000	0.000	0.000
433	A	1279	ALA	0	0.049	0.014	30.151	0.204	0.204	0.000	0.000	0.000	0.000
434	A	1280	PRO	0	-0.055	-0.015	30.198	0.309	0.309	0.000	0.000	0.000	0.000
435	A	1281	PRO	0	0.048	0.028	29.437	-0.334	-0.334	0.000	0.000	0.000	0.000
436	A	1293	LEU	0	0.009	-0.003	32.216	0.086	0.086	0.000	0.000	0.000	0.000
437	A	1294	THR	0	0.035	0.012	28.351	-0.214	-0.214	0.000	0.000	0.000	0.000
438	A	1295	LEU	0	0.084	0.030	31.784	-0.217	-0.217	0.000	0.000	0.000	0.000
439	A	1296	ALA	0	0.007	0.000	30.667	-0.246	-0.246	0.000	0.000	0.000	0.000
440	A	1297	SER	0	-0.021	0.013	32.696	-0.142	-0.142	0.000	0.000	0.000	0.000
441	A	1298	MET	0	0.016	0.000	34.446	-0.219	-0.219	0.000	0.000	0.000	0.000
442	A	1299	GLU	-1	-0.770	-0.866	35.192	8.780	8.780	0.000	0.000	0.000	0.000
443	A	1300	THR	0	0.029	0.012	34.828	-0.231	-0.231	0.000	0.000	0.000	0.000
444	A	1301	ARG	1	0.929	0.977	37.766	-7.894	-7.894	0.000	0.000	0.000	0.000
445	A	1302	VAL	0	0.071	0.042	40.603	-0.188	-0.188	0.000	0.000	0.000	0.000
446	A	1303	LEU	0	-0.004	-0.025	38.799	-0.204	-0.204	0.000	0.000	0.000	0.000
447	A	1304	GLN	0	0.008	-0.004	39.810	-0.252	-0.252	0.000	0.000	0.000	0.000
448	A	1305	GLU	-1	-0.916	-0.967	42.868	7.026	7.026	0.000	0.000	0.000	0.000
449	A	1306	THR	0	-0.090	-0.038	44.744	-0.228	-0.228	0.000	0.000	0.000	0.000
450	A	1307	ILE	0	0.078	0.044	42.442	-0.182	-0.182	0.000	0.000	0.000	0.000
451	A	1308	SER	0	0.000	-0.002	46.904	-0.148	-0.148	0.000	0.000	0.000	0.000
452	A	1309	ARG	1	0.831	0.932	49.078	-6.432	-6.432	0.000	0.000	0.000	0.000
453	A	1310	PHE	0	0.044	0.015	49.758	-0.155	-0.155	0.000	0.000	0.000	0.000
454	A	1311	ARG	1	0.922	0.960	46.063	-6.929	-6.929	0.000	0.000	0.000	0.000
455	A	1312	ALA	0	-0.032	-0.021	52.232	-0.124	-0.124	0.000	0.000	0.000	0.000
456	A	1313	LEU	0	-0.037	-0.025	54.878	-0.139	-0.139	0.000	0.000	0.000	0.000
457	A	1314	ALA	0	-0.010	0.005	55.577	-0.114	-0.114	0.000	0.000	0.000	0.000
458	A	1315	VAL	0	-0.023	0.003	53.719	-0.106	-0.106	0.000	0.000	0.000	0.000
459	A	1316	ASP	-1	-0.770	-0.867	54.672	5.571	5.571	0.000	0.000	0.000	0.000
460	A	1317	PRO	0	0.017	-0.023	54.723	0.055	0.055	0.000	0.000	0.000	0.000
461	A	1318	THR	0	0.022	0.009	55.762	0.070	0.070	0.000	0.000	0.000	0.000
462	A	1319	GLU	-1	-0.760	-0.847	57.188	5.457	5.457	0.000	0.000	0.000	0.000
463	A	1320	PHE	0	0.056	0.015	50.245	0.053	0.053	0.000	0.000	0.000	0.000
464	A	1321	ALA	0	-0.066	-0.021	53.689	0.077	0.077	0.000	0.000	0.000	0.000
465	A	1322	CYS	0	-0.028	-0.014	55.584	-0.023	-0.023	0.000	0.000	0.000	0.000
466	A	1323	MET	0	-0.006	-0.003	53.082	0.002	0.002	0.000	0.000	0.000	0.000
467	A	1324	LYS	1	0.949	0.983	49.118	-6.391	-6.391	0.000	0.000	0.000	0.000
468	A	1325	ALA	0	-0.011	0.002	52.930	0.054	0.054	0.000	0.000	0.000	0.000
469	A	1326	LEU	0	-0.042	-0.025	55.896	-0.030	-0.030	0.000	0.000	0.000	0.000
470	A	1327	VAL	0	-0.004	0.018	49.711	0.013	0.013	0.000	0.000	0.000	0.000
471	A	1328	LEU	0	-0.045	-0.004	50.885	0.090	0.090	0.000	0.000	0.000	0.000
472	A	1329	PHE	0	-0.040	-0.029	53.035	0.017	0.017	0.000	0.000	0.000	0.000
473	A	1330	LYS	1	0.963	0.978	50.772	-6.339	-6.339	0.000	0.000	0.000	0.000
474	A	1331	PRO	0	0.026	0.033	56.143	0.069	0.069	0.000	0.000	0.000	0.000
475	A	1332	GLU	-1	-0.905	-0.963	55.755	5.689	5.689	0.000	0.000	0.000	0.000
476	A	1333	THR	0	-0.064	-0.038	52.037	0.092	0.092	0.000	0.000	0.000	0.000
477	A	1334	ARG	1	0.965	0.974	52.404	-6.078	-6.078	0.000	0.000	0.000	0.000
478	A	1335	GLY	0	-0.039	-0.029	53.376	0.108	0.108	0.000	0.000	0.000	0.000
479	A	1336	LEU	0	-0.042	-0.008	55.172	-0.022	-0.022	0.000	0.000	0.000	0.000
480	A	1337	LYS	1	0.825	0.890	57.097	-5.633	-5.633	0.000	0.000	0.000	0.000
481	A	1338	ASP	-1	-0.888	-0.948	60.095	4.932	4.932	0.000	0.000	0.000	0.000
482	A	1339	PRO	0	-0.004	0.003	60.607	0.033	0.033	0.000	0.000	0.000	0.000
483	A	1340	GLU	-1	-0.836	-0.932	61.612	4.934	4.934	0.000	0.000	0.000	0.000
484	A	1341	HIS	0	-0.025	-0.001	62.865	-0.038	-0.038	0.000	0.000	0.000	0.000
485	A	1342	VAL	0	-0.023	-0.014	57.698	0.017	0.017	0.000	0.000	0.000	0.000
486	A	1343	GLU	-1	-0.913	-0.959	60.917	4.990	4.990	0.000	0.000	0.000	0.000
487	A	1344	ALA	0	0.018	0.026	62.989	-0.028	-0.028	0.000	0.000	0.000	0.000
488	A	1345	LEU	0	-0.017	-0.005	60.163	-0.017	-0.017	0.000	0.000	0.000	0.000
489	A	1346	GLN	0	-0.002	0.013	58.276	0.108	0.108	0.000	0.000	0.000	0.000
490	A	1347	ASP	-1	-0.887	-0.951	60.992	4.984	4.984	0.000	0.000	0.000	0.000
491	A	1348	GLN	0	-0.068	-0.045	64.138	0.007	0.007	0.000	0.000	0.000	0.000
492	A	1349	SER	0	-0.032	-0.034	59.889	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	1350	GLN	0	0.000	0.006	61.830	-0.025	-0.025	0.000	0.000	0.000	0.000
494	A	1351	VAL	0	-0.029	-0.013	63.100	-0.027	-0.027	0.000	0.000	0.000	0.000
495	A	1352	MET	0	-0.022	-0.018	61.461	-0.044	-0.044	0.000	0.000	0.000	0.000
496	A	1353	LEU	0	0.036	0.025	59.324	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	1354	SER	0	-0.025	-0.021	62.811	-0.029	-0.029	0.000	0.000	0.000	0.000
498	A	1355	GLN	0	-0.064	-0.030	65.569	0.008	0.008	0.000	0.000	0.000	0.000
499	A	1356	HIS	0	-0.023	-0.028	61.577	-0.110	-0.110	0.000	0.000	0.000	0.000
500	A	1357	SER	0	0.017	0.012	63.019	-0.017	-0.017	0.000	0.000	0.000	0.000
501	A	1358	LYS	1	0.929	0.939	64.726	-4.602	-4.602	0.000	0.000	0.000	0.000
502	A	1359	ALA	0	-0.028	0.001	67.709	-0.070	-0.070	0.000	0.000	0.000	0.000
503	A	1360	HIS	0	0.011	0.000	64.138	-0.049	-0.049	0.000	0.000	0.000	0.000
504	A	1361	HIS	0	-0.013	-0.004	61.514	-0.019	-0.019	0.000	0.000	0.000	0.000
505	A	1362	PRO	0	-0.002	0.007	66.671	-0.008	-0.008	0.000	0.000	0.000	0.000
506	A	1363	SER	0	-0.036	-0.011	68.388	-0.023	-0.023	0.000	0.000	0.000	0.000
507	A	1364	GLN	0	0.008	0.000	62.559	0.025	0.025	0.000	0.000	0.000	0.000
508	A	1365	PRO	0	0.029	0.018	66.982	0.037	0.037	0.000	0.000	0.000	0.000
509	A	1366	VAL	0	-0.014	-0.020	63.615	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	1367	ARG	1	0.711	0.842	58.901	-5.326	-5.326	0.000	0.000	0.000	0.000
511	A	1368	PHE	0	0.054	0.025	61.410	0.085	0.085	0.000	0.000	0.000	0.000
512	A	1369	GLY	0	0.049	0.021	61.052	0.076	0.076	0.000	0.000	0.000	0.000
513	A	1370	LYS	1	0.915	0.946	58.878	-5.252	-5.252	0.000	0.000	0.000	0.000
514	A	1371	LEU	0	0.051	0.029	56.866	0.114	0.114	0.000	0.000	0.000	0.000
515	A	1372	LEU	0	0.066	0.032	55.930	0.125	0.125	0.000	0.000	0.000	0.000
516	A	1373	LEU	0	-0.054	-0.025	55.896	0.091	0.091	0.000	0.000	0.000	0.000
517	A	1374	LEU	0	-0.033	-0.014	51.807	0.092	0.092	0.000	0.000	0.000	0.000
518	A	1375	LEU	0	0.027	0.031	51.046	0.160	0.160	0.000	0.000	0.000	0.000
519	A	1376	PRO	0	0.033	0.021	50.310	0.133	0.133	0.000	0.000	0.000	0.000
520	A	1377	SER	0	-0.070	-0.038	47.660	0.172	0.172	0.000	0.000	0.000	0.000
521	A	1378	LEU	0	-0.024	-0.010	46.112	0.172	0.172	0.000	0.000	0.000	0.000
522	A	1379	ARG	1	0.877	0.915	45.203	-6.762	-6.762	0.000	0.000	0.000	0.000
523	A	1380	PHE	0	-0.064	-0.012	43.156	0.054	0.054	0.000	0.000	0.000	0.000
524	A	1381	ILE	0	-0.026	0.000	38.343	0.091	0.091	0.000	0.000	0.000	0.000
525	A	1382	THR	0	0.042	0.012	38.939	-0.018	-0.018	0.000	0.000	0.000	0.000
526	A	1383	ALA	0	0.043	0.007	39.364	0.140	0.140	0.000	0.000	0.000	0.000
527	A	1384	GLU	-1	-0.856	-0.930	36.544	8.215	8.215	0.000	0.000	0.000	0.000
528	A	1385	ARG	1	0.801	0.873	31.496	-9.188	-9.188	0.000	0.000	0.000	0.000
529	A	1386	ILE	0	0.008	-0.001	34.683	0.246	0.246	0.000	0.000	0.000	0.000
530	A	1387	GLU	-1	-0.851	-0.944	33.809	9.098	9.098	0.000	0.000	0.000	0.000
531	A	1388	LEU	0	-0.055	-0.035	29.004	0.274	0.274	0.000	0.000	0.000	0.000
532	A	1389	LEU	0	-0.085	-0.016	30.317	0.346	0.346	0.000	0.000	0.000	0.000
533	A	1390	PHE	0	-0.035	-0.021	31.615	0.195	0.195	0.000	0.000	0.000	0.000
534	A	1391	PHE	0	-0.009	-0.006	32.944	-0.051	-0.051	0.000	0.000	0.000	0.000
535	A	1392	ARG	1	0.977	0.997	26.666	-10.787	-10.787	0.000	0.000	0.000	0.000
536	A	1393	LYS	1	0.921	0.942	26.378	-11.118	-11.118	0.000	0.000	0.000	0.000
537	A	1394	THR	0	0.009	-0.006	29.149	-0.079	-0.079	0.000	0.000	0.000	0.000
538	A	1395	ILE	0	-0.042	-0.004	28.186	-0.006	-0.006	0.000	0.000	0.000	0.000
539	A	1396	GLY	0	0.016	0.016	31.593	-0.184	-0.184	0.000	0.000	0.000	0.000
540	A	1397	ASN	0	-0.053	-0.037	34.997	-0.204	-0.204	0.000	0.000	0.000	0.000
541	A	1398	THR	0	0.066	0.081	36.357	0.054	0.054	0.000	0.000	0.000	0.000
542	A	1399	PRO	0	0.011	0.016	35.977	-0.037	-0.037	0.000	0.000	0.000	0.000
543	A	1400	MET	0	0.012	0.007	37.796	-0.011	-0.011	0.000	0.000	0.000	0.000
544	A	1401	GLU	-1	-0.821	-0.918	39.883	7.781	7.781	0.000	0.000	0.000	0.000
545	A	1402	LYS	1	0.874	0.938	34.002	-9.086	-9.086	0.000	0.000	0.000	0.000
546	A	1403	LEU	0	0.012	0.003	38.507	-0.061	-0.061	0.000	0.000	0.000	0.000
547	A	1404	LEU	0	-0.005	-0.016	40.377	-0.135	-0.135	0.000	0.000	0.000	0.000
548	A	1405	SER	0	-0.006	-0.005	40.075	-0.117	-0.117	0.000	0.000	0.000	0.000
549	A	1406	ASP	-1	-0.937	-0.981	37.213	8.582	8.582	0.000	0.000	0.000	0.000
550	A	1407	MET	0	-0.065	-0.037	40.492	-0.090	-0.090	0.000	0.000	0.000	0.000
551	A	1408	PHE	0	-0.051	-0.003	43.889	-0.176	-0.176	0.000	0.000	0.000	0.000
552	A	1409	LYS	1	0.897	0.956	38.291	-8.217	-8.217	0.000	0.000	0.000	0.000
553	A	1410	ASN	0	-0.035	-0.008	39.695	0.204	0.204	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)