FMO DATABASE

FMODB ID: N9Q4Q

Calculation Name: 1K9X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K9X

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U3L0

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:

Apendix: None

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	497
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10998902.463446
FMO2-HF: Nuclear repulsion	10796074.037268
FMO2-HF: Total energy	-202828.426178
FMO2-MP2: Total energy	-203432.78027

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:3:GLU)

Summations of interaction energy for fragment #1(A:3: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.
12.692	14.559	11.144	-6.397	-6.615	0.054

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.914 / q_NPA : -0.965

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	5	PHE	0	0.038	0.017	3.816	-8.551	-6.383	-0.023	-1.061	-1.084	0.002
4	A	6	GLN	0	-0.066	-0.047	2.718	0.025	1.805	0.714	-0.983	-1.512	-0.010
5	A	7	ASN	0	0.069	0.042	5.894	-2.137	-2.137	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.806	-0.920	9.716	18.350	18.350	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.005	-0.004	11.745	-0.563	-0.563	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.040	0.021	9.776	-0.497	-0.497	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.839	0.923	5.016	-28.764	-28.764	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.041	-0.030	10.781	-0.481	-0.481	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.010	0.008	14.230	-0.598	-0.598	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.036	0.009	9.423	-0.643	-0.643	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.059	-0.026	13.447	-0.497	-0.497	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.855	0.914	14.909	-13.243	-13.243	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.076	0.037	15.952	-0.763	-0.763	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.974	1.002	11.810	-20.192	-20.192	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.919	0.980	17.684	-12.369	-12.369	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.054	0.021	20.881	-0.392	-0.392	0.000	0.000	0.000	0.000
19	A	21	TRP	0	0.001	-0.008	18.341	-0.257	-0.257	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.012	-0.020	20.400	-0.253	-0.253	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.000	0.006	22.378	-0.358	-0.358	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.055	0.044	24.041	-0.438	-0.438	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.050	-0.020	22.572	-0.605	-0.605	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.002	-0.009	24.608	-0.359	-0.359	0.000	0.000	0.000	0.000
25	A	27	GLN	0	0.000	-0.021	27.829	-0.471	-0.471	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.004	0.001	26.211	-0.323	-0.323	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.031	-0.004	27.704	-0.300	-0.300	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.043	-0.033	30.202	-0.398	-0.398	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.006	0.002	32.085	-0.335	-0.335	0.000	0.000	0.000	0.000
30	A	32	TRP	0	0.013	0.001	31.109	-0.211	-0.211	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.815	-0.904	33.121	8.522	8.522	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.044	-0.022	35.525	-0.305	-0.305	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.856	-0.947	36.333	8.110	8.110	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.067	-0.018	35.090	-0.164	-0.164	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.084	-0.063	35.735	-0.221	-0.221	0.000	0.000	0.000	0.000
36	A	38	MET	0	-0.084	-0.004	39.504	-0.187	-0.187	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.025	0.029	41.181	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.937	0.919	44.776	-6.383	-6.383	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.871	-0.923	46.344	6.329	6.329	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.012	0.008	43.379	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.021	-0.002	41.953	0.130	0.130	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.002	0.017	42.729	0.118	0.118	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.898	-0.963	41.829	7.273	7.273	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.830	0.918	36.287	-8.402	-8.402	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.014	-0.013	38.045	0.240	0.240	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.000	0.002	38.905	0.139	0.139	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.003	0.016	35.896	0.141	0.141	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.038	0.002	34.103	0.015	0.015	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.006	0.009	34.247	0.243	0.243	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.913	-0.965	35.401	8.305	8.305	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.023	-0.010	29.817	0.268	0.268	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.037	-0.019	30.454	0.444	0.444	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.013	0.013	31.327	0.186	0.186	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.016	0.018	28.040	0.186	0.186	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.052	-0.045	26.485	0.256	0.256	0.000	0.000	0.000	0.000
56	A	58	HIS	0	-0.011	-0.001	26.791	0.569	0.569	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.939	-0.965	29.136	9.270	9.270	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.093	-0.061	24.273	0.171	0.171	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.031	-0.009	23.115	0.411	0.411	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.017	-0.008	24.964	0.224	0.224	0.000	0.000	0.000	0.000
61	A	63	HIS	0	0.006	0.031	25.248	-0.086	-0.086	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.041	0.005	25.695	0.394	0.394	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.883	-0.944	23.260	11.408	11.408	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.056	-0.024	18.324	0.617	0.617	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.065	0.027	21.323	0.502	0.502	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.028	0.001	23.050	0.526	0.526	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.010	0.003	17.847	0.248	0.248	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.028	0.007	18.601	0.658	0.658	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.830	-0.910	19.746	12.291	12.291	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.888	0.953	17.803	-13.851	-13.851	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.033	-0.037	15.807	0.240	0.240	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.768	0.863	17.259	-11.928	-11.928	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.017	0.007	19.742	-0.149	-0.149	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.085	-0.033	14.326	-0.132	-0.132	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.908	-0.952	17.069	13.892	13.892	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.077	-0.045	12.911	0.240	0.240	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.007	0.018	10.921	1.490	1.490	0.000	0.000	0.000	0.000
78	A	80	ASN	0	0.017	0.013	5.584	-1.394	-1.394	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.846	-0.950	7.846	33.995	33.995	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.003	-0.002	5.215	0.642	0.642	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.791	-0.907	7.967	25.801	25.801	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.907	0.949	10.441	-24.477	-24.477	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.042	0.025	12.270	-1.615	-1.615	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.040	-0.015	10.751	-1.326	-1.326	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.002	0.000	14.511	-1.257	-1.257	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.769	0.855	16.736	-17.991	-17.991	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.028	0.017	17.274	-0.948	-0.948	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.015	-0.012	16.784	-0.900	-0.900	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.824	-0.899	20.439	12.020	12.020	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.838	0.921	22.352	-12.844	-12.844	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.013	-0.015	22.745	-0.599	-0.599	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.005	-0.008	22.470	-0.585	-0.585	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.897	0.954	26.215	-11.391	-11.391	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.002	-0.013	27.704	-0.423	-0.423	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.031	-0.003	28.521	-0.345	-0.345	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.884	0.935	27.314	-11.029	-11.029	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.007	0.028	32.450	-0.208	-0.208	0.000	0.000	0.000	0.000
98	A	100	PHE	0	-0.019	-0.005	34.515	-0.302	-0.302	0.000	0.000	0.000	0.000
99	A	101	PRO	0	0.033	0.025	36.929	0.097	0.097	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.037	0.014	38.172	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.930	-1.001	39.593	7.324	7.324	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.013	-0.001	40.127	-0.142	-0.142	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.036	0.016	36.178	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.905	0.982	40.396	-7.160	-7.160	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.723	-0.824	43.297	6.838	6.838	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.025	0.015	40.287	-0.104	-0.104	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.023	0.020	41.265	0.051	0.051	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.986	-1.004	42.978	6.645	6.645	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.028	-0.028	46.615	-0.160	-0.160	0.000	0.000	0.000	0.000
110	A	112	THR	0	0.038	0.028	41.848	-0.099	-0.099	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.023	0.006	45.213	-0.100	-0.100	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.014	-0.018	46.462	-0.127	-0.127	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.017	-0.002	47.468	-0.141	-0.141	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.014	-0.016	45.073	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.849	0.914	47.601	-6.790	-6.790	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.006	0.002	50.613	-0.097	-0.097	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.006	-0.003	46.973	-0.097	-0.097	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.854	-0.917	48.315	6.763	6.763	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.812	-0.885	51.242	5.546	5.546	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.019	-0.004	53.663	-0.086	-0.086	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.904	0.948	47.976	-6.816	-6.816	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.055	-0.023	53.595	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.816	0.883	55.535	-5.617	-5.617	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.846	-0.918	56.975	5.654	5.654	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.853	-0.906	57.687	5.345	5.345	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.040	0.006	52.274	0.076	0.076	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.032	-0.035	56.276	0.063	0.063	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.839	0.903	56.893	-5.531	-5.531	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.016	-0.018	47.901	0.061	0.061	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.893	-0.945	52.933	5.712	5.712	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.037	0.013	53.779	0.081	0.081	0.000	0.000	0.000	0.000
132	A	134	TRP	0	-0.023	-0.029	50.658	0.084	0.084	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.032	0.020	48.363	0.134	0.134	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.794	-0.906	49.367	6.161	6.161	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.847	0.943	50.111	-6.019	-6.019	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.008	0.003	44.379	0.099	0.099	0.000	0.000	0.000	0.000
137	A	139	ILE	0	0.002	0.012	45.479	0.180	0.180	0.000	0.000	0.000	0.000
138	A	140	SER	0	-0.028	-0.014	46.323	0.121	0.121	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.023	-0.009	43.659	0.093	0.093	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.016	0.006	41.680	0.180	0.180	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.878	0.944	41.618	-6.563	-6.563	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.839	0.895	42.934	-6.885	-6.885	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.022	-0.012	38.494	0.125	0.125	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.011	0.000	38.293	0.217	0.217	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.862	-0.910	38.358	7.699	7.699	0.000	0.000	0.000	0.000
146	A	148	TYR	0	-0.083	-0.034	37.784	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.074	-0.037	33.452	0.236	0.236	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.007	0.014	34.145	0.259	0.259	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.112	-0.099	35.215	0.201	0.201	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.937	-0.970	34.013	9.104	9.104	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.945	-0.951	37.095	8.215	8.215	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.773	-0.859	38.852	7.549	7.549	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.068	0.029	38.931	0.252	0.252	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.021	-0.052	38.764	0.228	0.228	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.788	-0.883	34.794	9.064	9.064	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.001	0.014	34.062	0.353	0.353	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.004	-0.008	33.997	0.246	0.246	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.018	0.005	33.410	0.218	0.218	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.826	-0.894	28.825	11.562	11.562	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.004	0.011	29.366	0.480	0.480	0.000	0.000	0.000	0.000
161	A	163	TYR	0	-0.030	-0.020	30.020	0.289	0.289	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.802	-0.866	26.222	12.554	12.554	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.822	-0.888	21.624	14.571	14.571	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.001	-0.009	25.670	0.297	0.297	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.073	-0.017	27.232	-0.171	-0.171	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.885	0.922	29.393	-10.494	-10.494	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.042	-0.007	33.467	0.005	0.005	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.908	0.951	35.716	-8.440	-8.440	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.820	-0.888	31.491	10.173	10.173	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.002	-0.017	34.264	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.813	-0.885	35.984	7.534	7.534	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.893	0.960	33.776	-9.475	-9.475	0.000	0.000	0.000	0.000
173	A	175	MET	0	-0.051	-0.025	32.173	-0.071	-0.071	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.062	0.006	36.829	-0.107	-0.107	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.893	-0.933	40.013	7.043	7.043	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.059	-0.016	38.028	-0.176	-0.176	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.029	-0.021	38.001	-0.146	-0.146	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.754	-0.871	41.677	6.790	6.790	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.862	0.934	44.500	-6.864	-6.864	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.782	0.867	41.053	-7.978	-7.978	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.015	0.010	40.371	-0.066	-0.066	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.855	0.935	43.875	-6.537	-6.537	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.023	0.013	47.045	-0.105	-0.105	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.033	-0.011	43.192	-0.094	-0.094	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.031	0.014	46.366	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.812	-0.896	47.823	6.233	6.233	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.761	0.866	49.860	-6.242	-6.242	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.022	-0.002	45.276	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.051	-0.034	49.863	-0.098	-0.098	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.936	-0.957	52.213	5.741	5.741	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.855	-0.893	52.006	6.246	6.246	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.010	0.001	52.793	-0.076	-0.076	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.844	0.912	49.917	-6.438	-6.438	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.005	0.002	46.423	0.061	0.061	0.000	0.000	0.000	0.000
195	A	197	PRO	0	-0.002	0.008	49.512	-0.077	-0.077	0.000	0.000	0.000	0.000
196	A	198	ARG	1	0.977	0.984	50.086	-5.898	-5.898	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.878	-0.922	51.399	5.939	5.939	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.057	0.026	50.408	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	PRO	0	0.053	0.028	52.314	0.037	0.037	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.018	-0.002	48.496	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.846	-0.928	48.826	6.647	6.647	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.783	0.873	50.697	-5.922	-5.922	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.843	-0.890	51.458	5.887	5.887	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.836	0.898	51.207	-5.828	-5.828	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.006	-0.012	45.244	0.040	0.040	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.873	-0.919	49.632	6.263	6.263	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.879	0.911	41.419	-7.608	-7.608	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.871	-0.942	44.462	7.003	7.003	0.000	0.000	0.000	0.000
209	A	211	TRP	0	-0.075	-0.046	44.425	0.174	0.174	0.000	0.000	0.000	0.000
210	A	212	MET	0	0.019	0.013	41.781	0.085	0.085	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.827	-0.884	40.109	8.023	8.023	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.886	0.946	39.253	-7.010	-7.010	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.004	0.010	39.339	0.225	0.225	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.023	-0.009	36.687	0.246	0.246	0.000	0.000	0.000	0.000
215	A	217	LEU	0	0.000	0.001	34.579	0.351	0.351	0.000	0.000	0.000	0.000
216	A	218	TRP	0	0.014	0.007	34.515	0.404	0.404	0.000	0.000	0.000	0.000
217	A	219	ILE	0	0.010	0.002	33.330	0.228	0.228	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.022	0.014	30.066	0.363	0.363	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.027	-0.016	30.032	0.276	0.276	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.922	0.973	30.388	-9.063	-9.063	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.011	0.010	27.834	0.170	0.170	0.000	0.000	0.000	0.000
222	A	224	GLY	0	-0.015	-0.004	26.387	0.634	0.634	0.000	0.000	0.000	0.000
223	A	225	PHE	0	-0.010	-0.018	25.476	0.694	0.694	0.000	0.000	0.000	0.000
224	A	226	PRO	0	-0.011	0.011	22.811	-0.321	-0.321	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.075	0.012	25.816	0.085	0.085	0.000	0.000	0.000	0.000
226	A	228	GLY	0	-0.054	-0.017	28.922	0.007	0.007	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.103	-0.047	23.484	0.147	0.147	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.934	0.960	19.193	-16.092	-16.092	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.038	0.037	23.735	0.289	0.289	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.769	0.842	26.404	-10.215	-10.215	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.027	0.014	30.087	0.194	0.194	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.807	-0.862	32.994	9.420	9.420	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.010	-0.013	35.962	0.027	0.027	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.031	0.031	37.278	0.092	0.092	0.000	0.000	0.000	0.000
235	A	237	ALA	0	-0.014	0.009	39.357	-0.122	-0.122	0.000	0.000	0.000	0.000
236	A	238	HIS	0	0.010	-0.006	38.276	-0.118	-0.118	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.025	0.002	35.578	0.127	0.127	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.007	0.014	31.341	0.044	0.044	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.013	-0.041	26.060	0.181	0.181	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.059	-0.034	27.317	-0.110	-0.110	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.928	-0.967	19.954	16.167	16.167	0.000	0.000	0.000	0.000
242	A	244	PHE	0	-0.008	0.006	23.963	-0.216	-0.216	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.055	0.023	19.850	0.246	0.246	0.000	0.000	0.000	0.000
244	A	246	ILE	0	0.033	0.022	13.802	-0.332	-0.332	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.710	0.807	14.362	-20.860	-20.860	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.807	-0.870	19.786	11.937	11.937	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.000	0.011	21.462	-0.096	-0.096	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.783	0.868	24.427	-11.730	-11.730	0.000	0.000	0.000	0.000
249	A	251	ILE	0	-0.004	0.007	28.131	0.124	0.124	0.000	0.000	0.000	0.000
250	A	252	THR	0	-0.006	-0.009	30.591	-0.082	-0.082	0.000	0.000	0.000	0.000
251	A	253	THR	0	0.002	-0.001	34.351	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.864	0.923	37.176	-7.946	-7.946	0.000	0.000	0.000	0.000
253	A	255	TYR	0	0.021	0.001	39.064	0.064	0.064	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.854	-0.923	43.528	7.455	7.455	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.020	0.017	46.558	-0.164	-0.164	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.035	-0.030	48.294	-0.153	-0.153	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.733	-0.834	47.102	7.152	7.152	0.000	0.000	0.000	0.000
258	A	260	PHE	0	0.044	-0.011	43.540	0.164	0.164	0.000	0.000	0.000	0.000
259	A	261	ARG	1	0.893	0.954	42.462	-7.029	-7.029	0.000	0.000	0.000	0.000
260	A	262	ARG	1	0.756	0.849	40.883	-6.882	-6.882	0.000	0.000	0.000	0.000
261	A	263	THR	0	0.038	0.023	39.854	0.271	0.271	0.000	0.000	0.000	0.000
262	A	264	ILE	0	0.027	0.030	37.540	0.267	0.267	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.028	-0.020	36.256	0.335	0.335	0.000	0.000	0.000	0.000
264	A	266	SER	0	0.014	0.030	35.245	0.248	0.248	0.000	0.000	0.000	0.000
265	A	267	THR	0	0.012	-0.020	33.254	0.315	0.315	0.000	0.000	0.000	0.000
266	A	268	VAL	0	-0.033	-0.010	31.512	0.430	0.430	0.000	0.000	0.000	0.000
267	A	269	HIS	0	-0.052	-0.017	30.444	0.615	0.615	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.784	-0.882	29.742	10.960	10.960	0.000	0.000	0.000	0.000
269	A	271	PHE	0	-0.012	-0.003	25.566	0.598	0.598	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.024	-0.009	25.995	0.594	0.594	0.000	0.000	0.000	0.000
271	A	273	HIS	1	0.808	0.905	24.704	-11.006	-11.006	0.000	0.000	0.000	0.000
272	A	274	ALA	0	0.061	0.010	23.415	0.702	0.702	0.000	0.000	0.000	0.000
273	A	275	LEU	0	-0.043	-0.012	21.207	0.825	0.825	0.000	0.000	0.000	0.000
274	A	276	TYR	0	0.025	0.010	17.775	0.736	0.736	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.740	-0.863	18.330	17.304	17.304	0.000	0.000	0.000	0.000
276	A	278	LEU	0	-0.064	-0.034	18.064	1.003	1.003	0.000	0.000	0.000	0.000
277	A	279	GLN	0	-0.172	-0.106	16.220	1.003	1.003	0.000	0.000	0.000	0.000
278	A	280	GLN	0	0.073	0.054	13.592	2.589	2.589	0.000	0.000	0.000	0.000
279	A	281	ASP	-1	-0.782	-0.886	7.076	44.621	44.621	0.000	0.000	0.000	0.000
280	A	282	GLU	-1	-0.748	-0.851	10.661	22.653	22.653	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.764	0.873	1.813	-95.710	-97.791	10.453	-4.353	-4.019	0.062
282	A	284	PHE	0	-0.012	-0.008	6.539	1.042	1.042	0.000	0.000	0.000	0.000
283	A	285	MET	0	0.008	0.022	10.410	-3.243	-3.243	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.083	-0.048	12.410	0.586	0.586	0.000	0.000	0.000	0.000
285	A	287	THR	0	-0.056	-0.043	10.552	-0.680	-0.680	0.000	0.000	0.000	0.000
286	A	288	PRO	0	0.010	-0.005	14.023	-0.120	-0.120	0.000	0.000	0.000	0.000
287	A	289	ILE	0	-0.022	0.008	11.060	-0.579	-0.579	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.034	-0.006	13.830	0.757	0.757	0.000	0.000	0.000	0.000
289	A	291	GLY	0	0.081	0.041	14.722	-0.958	-0.958	0.000	0.000	0.000	0.000
290	A	292	GLY	0	-0.051	-0.040	17.378	0.589	0.589	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.048	-0.011	18.450	-0.341	-0.341	0.000	0.000	0.000	0.000
292	A	294	SER	0	-0.055	-0.074	20.023	-0.346	-0.346	0.000	0.000	0.000	0.000
293	A	295	LEU	0	0.055	0.027	23.828	0.120	0.120	0.000	0.000	0.000	0.000
294	A	296	GLY	0	0.039	0.016	27.026	-0.115	-0.115	0.000	0.000	0.000	0.000
295	A	297	ILE	0	-0.029	-0.013	20.920	-0.141	-0.141	0.000	0.000	0.000	0.000
296	A	298	HIS	0	0.010	0.003	22.301	-0.376	-0.376	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.790	-0.902	24.913	10.155	10.155	0.000	0.000	0.000	0.000
298	A	300	SER	0	-0.095	-0.042	24.834	-0.106	-0.106	0.000	0.000	0.000	0.000
299	A	301	GLN	0	-0.010	-0.006	22.358	0.199	0.199	0.000	0.000	0.000	0.000
300	A	302	SER	0	0.016	0.016	25.706	-0.040	-0.040	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.822	0.885	28.817	-9.845	-9.845	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.000	-0.002	26.280	-0.290	-0.290	0.000	0.000	0.000	0.000
303	A	305	TRP	0	0.023	0.007	24.703	-0.279	-0.279	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.753	-0.842	29.942	8.887	8.887	0.000	0.000	0.000	0.000
305	A	307	ASN	0	0.004	0.004	33.152	-0.515	-0.515	0.000	0.000	0.000	0.000
306	A	308	ILE	0	-0.033	-0.004	30.724	-0.216	-0.216	0.000	0.000	0.000	0.000
307	A	309	ILE	0	-0.030	-0.006	28.537	-0.147	-0.147	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.029	0.016	32.941	-0.263	-0.263	0.000	0.000	0.000	0.000
309	A	311	ARG	1	0.814	0.892	35.272	-8.643	-8.643	0.000	0.000	0.000	0.000
310	A	312	SER	0	-0.050	-0.010	35.701	-0.292	-0.292	0.000	0.000	0.000	0.000
311	A	313	LYS	1	0.864	0.892	37.932	-7.298	-7.298	0.000	0.000	0.000	0.000
312	A	314	GLU	-1	-0.840	-0.921	36.315	8.477	8.477	0.000	0.000	0.000	0.000
313	A	315	PHE	0	-0.002	-0.004	33.962	0.032	0.032	0.000	0.000	0.000	0.000
314	A	316	VAL	0	-0.008	-0.012	37.156	-0.090	-0.090	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.945	-0.976	40.638	7.636	7.636	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.048	-0.010	34.634	-0.091	-0.091	0.000	0.000	0.000	0.000
317	A	319	ILE	0	-0.025	-0.026	36.303	-0.076	-0.076	0.000	0.000	0.000	0.000
318	A	320	TYR	0	-0.008	-0.013	40.114	-0.222	-0.222	0.000	0.000	0.000	0.000
319	A	321	PRO	0	0.000	-0.012	42.024	-0.196	-0.196	0.000	0.000	0.000	0.000
320	A	322	VAL	0	0.031	0.028	39.624	-0.109	-0.109	0.000	0.000	0.000	0.000
321	A	323	LEU	0	-0.011	-0.012	42.590	-0.110	-0.110	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.840	0.915	45.157	-6.665	-6.665	0.000	0.000	0.000	0.000
323	A	325	GLU	-1	-0.950	-0.956	45.795	7.069	7.069	0.000	0.000	0.000	0.000
324	A	326	ASN	0	-0.073	-0.029	43.916	-0.098	-0.098	0.000	0.000	0.000	0.000
325	A	327	LEU	0	0.016	0.004	45.650	-0.022	-0.022	0.000	0.000	0.000	0.000
326	A	328	PRO	0	0.055	0.034	49.427	-0.060	-0.060	0.000	0.000	0.000	0.000
327	A	329	PHE	0	0.019	0.013	48.753	-0.092	-0.092	0.000	0.000	0.000	0.000
328	A	330	MET	0	-0.004	-0.009	47.788	-0.065	-0.065	0.000	0.000	0.000	0.000
329	A	331	SER	0	-0.072	-0.040	51.577	0.030	0.030	0.000	0.000	0.000	0.000
330	A	332	ASN	0	-0.073	-0.031	54.472	-0.132	-0.132	0.000	0.000	0.000	0.000
331	A	333	TYR	0	-0.021	-0.002	51.281	-0.045	-0.045	0.000	0.000	0.000	0.000
332	A	334	THR	0	-0.013	-0.007	51.206	0.095	0.095	0.000	0.000	0.000	0.000
333	A	335	PRO	0	0.070	0.009	46.045	0.034	0.034	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.786	-0.870	46.583	7.081	7.081	0.000	0.000	0.000	0.000
335	A	337	ASP	-1	-0.808	-0.874	48.222	6.304	6.304	0.000	0.000	0.000	0.000
336	A	338	VAL	0	0.018	0.010	43.915	0.031	0.031	0.000	0.000	0.000	0.000
337	A	339	TYR	0	0.050	0.041	41.164	0.185	0.185	0.000	0.000	0.000	0.000
338	A	340	LEU	0	0.002	-0.013	44.873	0.091	0.091	0.000	0.000	0.000	0.000
339	A	341	TYR	0	-0.046	-0.040	45.801	0.065	0.065	0.000	0.000	0.000	0.000
340	A	342	PHE	0	-0.010	-0.026	39.378	0.049	0.049	0.000	0.000	0.000	0.000
341	A	343	ASN	0	-0.077	-0.043	41.553	0.332	0.332	0.000	0.000	0.000	0.000
342	A	344	ILE	0	-0.052	0.007	44.024	-0.068	-0.068	0.000	0.000	0.000	0.000
343	A	345	VAL	0	-0.020	-0.011	45.036	0.163	0.163	0.000	0.000	0.000	0.000
344	A	346	ARG	1	0.737	0.819	47.340	-6.795	-6.795	0.000	0.000	0.000	0.000
345	A	347	PRO	0	-0.035	0.020	48.506	0.115	0.115	0.000	0.000	0.000	0.000
346	A	348	ASP	-1	-0.798	-0.903	48.349	6.427	6.427	0.000	0.000	0.000	0.000
347	A	349	PHE	0	0.005	-0.021	49.536	0.045	0.045	0.000	0.000	0.000	0.000
348	A	350	ILE	0	-0.011	-0.006	45.803	0.070	0.070	0.000	0.000	0.000	0.000
349	A	351	ARG	1	0.934	0.974	38.029	-8.103	-8.103	0.000	0.000	0.000	0.000
350	A	352	THR	0	-0.075	-0.052	40.745	0.111	0.111	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.832	-0.886	42.322	7.192	7.192	0.000	0.000	0.000	0.000
352	A	354	ALA	0	-0.045	-0.002	42.942	-0.053	-0.053	0.000	0.000	0.000	0.000
353	A	355	ASP	-1	-0.739	-0.834	42.015	7.491	7.491	0.000	0.000	0.000	0.000
354	A	356	VAL	0	0.023	-0.019	38.025	0.071	0.071	0.000	0.000	0.000	0.000
355	A	357	VAL	0	-0.062	-0.025	39.984	0.138	0.138	0.000	0.000	0.000	0.000
356	A	358	THR	0	-0.008	-0.039	42.523	0.032	0.032	0.000	0.000	0.000	0.000
357	A	359	TYR	0	0.034	0.030	37.060	-0.030	-0.030	0.000	0.000	0.000	0.000
358	A	360	ASN	0	0.048	0.002	36.913	0.113	0.113	0.000	0.000	0.000	0.000
359	A	361	PHE	0	0.021	0.012	40.228	0.015	0.015	0.000	0.000	0.000	0.000
360	A	362	HIS	0	0.039	0.020	42.797	-0.042	-0.042	0.000	0.000	0.000	0.000
361	A	363	ILE	0	-0.071	-0.033	37.393	-0.045	-0.045	0.000	0.000	0.000	0.000
362	A	364	LEU	0	0.002	0.020	40.854	0.023	0.023	0.000	0.000	0.000	0.000
363	A	365	LEU	0	0.025	0.015	42.263	-0.031	-0.031	0.000	0.000	0.000	0.000
364	A	366	ARG	1	0.817	0.898	41.866	-7.531	-7.531	0.000	0.000	0.000	0.000
365	A	367	PHE	0	-0.002	0.003	39.712	0.003	0.003	0.000	0.000	0.000	0.000
366	A	368	LYS	1	0.887	0.940	41.606	-7.157	-7.157	0.000	0.000	0.000	0.000
367	A	369	LEU	0	0.021	0.005	44.916	-0.077	-0.077	0.000	0.000	0.000	0.000
368	A	370	GLU	-1	-0.746	-0.860	39.878	8.097	8.097	0.000	0.000	0.000	0.000
369	A	371	ARG	1	0.701	0.807	41.792	-7.649	-7.649	0.000	0.000	0.000	0.000
370	A	372	LEU	0	0.013	0.003	43.523	-0.058	-0.058	0.000	0.000	0.000	0.000
371	A	373	MET	0	-0.052	-0.005	45.691	-0.102	-0.102	0.000	0.000	0.000	0.000
372	A	374	VAL	0	-0.011	-0.017	41.411	-0.057	-0.057	0.000	0.000	0.000	0.000
373	A	375	SER	0	-0.051	-0.023	44.298	0.069	0.069	0.000	0.000	0.000	0.000
374	A	376	GLU	-1	-0.923	-0.956	46.040	6.160	6.160	0.000	0.000	0.000	0.000
375	A	377	GLU	-1	-0.873	-0.949	49.702	6.381	6.381	0.000	0.000	0.000	0.000
376	A	378	ILE	0	-0.045	-0.016	50.481	-0.151	-0.151	0.000	0.000	0.000	0.000
377	A	379	LYS	1	0.828	0.917	52.529	-6.006	-6.006	0.000	0.000	0.000	0.000
378	A	380	ALA	0	0.061	0.014	52.464	0.016	0.016	0.000	0.000	0.000	0.000
379	A	381	LYS	1	0.832	0.900	53.545	-5.483	-5.483	0.000	0.000	0.000	0.000
380	A	382	ASP	-1	-0.857	-0.919	55.451	5.553	5.553	0.000	0.000	0.000	0.000
381	A	383	LEU	0	-0.004	0.007	49.482	0.030	0.030	0.000	0.000	0.000	0.000
382	A	384	PRO	0	-0.018	-0.001	52.822	0.062	0.062	0.000	0.000	0.000	0.000
383	A	385	GLU	-1	-0.781	-0.881	54.474	5.605	5.605	0.000	0.000	0.000	0.000
384	A	386	MET	0	0.000	0.019	52.105	0.040	0.040	0.000	0.000	0.000	0.000
385	A	387	TRP	0	-0.035	-0.020	45.984	0.109	0.109	0.000	0.000	0.000	0.000
386	A	388	ASN	0	-0.041	-0.053	51.445	0.182	0.182	0.000	0.000	0.000	0.000
387	A	389	ASP	-1	-0.791	-0.860	54.061	5.709	5.709	0.000	0.000	0.000	0.000
388	A	390	GLU	-1	-0.804	-0.866	48.489	6.645	6.645	0.000	0.000	0.000	0.000
389	A	391	MET	0	-0.026	0.005	48.293	0.087	0.087	0.000	0.000	0.000	0.000
390	A	392	GLU	-1	-0.880	-0.931	51.168	5.612	5.612	0.000	0.000	0.000	0.000
391	A	393	ARG	1	0.668	0.787	48.038	-6.588	-6.588	0.000	0.000	0.000	0.000
392	A	394	LEU	0	-0.079	-0.048	46.259	0.048	0.048	0.000	0.000	0.000	0.000
393	A	395	LEU	0	-0.041	-0.049	46.842	0.051	0.051	0.000	0.000	0.000	0.000
394	A	396	GLY	0	-0.008	0.021	50.823	-0.045	-0.045	0.000	0.000	0.000	0.000
395	A	397	ILE	0	-0.078	-0.031	51.964	-0.129	-0.129	0.000	0.000	0.000	0.000
396	A	398	ARG	1	0.803	0.850	54.348	-5.531	-5.531	0.000	0.000	0.000	0.000
397	A	399	PRO	0	-0.062	-0.021	52.936	-0.076	-0.076	0.000	0.000	0.000	0.000
398	A	400	ARG	1	0.835	0.908	55.682	-5.712	-5.712	0.000	0.000	0.000	0.000
399	A	401	LYS	1	0.911	0.967	57.118	-5.594	-5.594	0.000	0.000	0.000	0.000
400	A	402	TYR	0	0.067	0.020	55.068	0.111	0.111	0.000	0.000	0.000	0.000
401	A	403	SER	0	-0.020	-0.023	52.808	0.191	0.191	0.000	0.000	0.000	0.000
402	A	404	GLU	-1	-0.870	-0.907	51.602	5.906	5.906	0.000	0.000	0.000	0.000
403	A	405	GLY	0	0.020	0.012	51.365	0.071	0.071	0.000	0.000	0.000	0.000
404	A	406	ILE	0	0.027	-0.003	49.291	0.115	0.115	0.000	0.000	0.000	0.000
405	A	407	LEU	0	-0.016	-0.001	49.103	0.092	0.092	0.000	0.000	0.000	0.000
406	A	408	GLN	0	-0.007	0.001	46.492	0.216	0.216	0.000	0.000	0.000	0.000
407	A	409	ASP	-1	-0.824	-0.888	42.769	7.589	7.589	0.000	0.000	0.000	0.000
408	A	410	ILE	0	0.049	0.026	42.352	-0.081	-0.081	0.000	0.000	0.000	0.000
409	A	411	HIS	0	0.020	0.024	37.339	-0.220	-0.220	0.000	0.000	0.000	0.000
410	A	412	TRP	0	0.020	-0.018	41.544	-0.040	-0.040	0.000	0.000	0.000	0.000
411	A	413	ALA	0	-0.012	0.006	43.921	-0.048	-0.048	0.000	0.000	0.000	0.000
412	A	414	HIS	0	-0.039	-0.050	39.807	0.047	0.047	0.000	0.000	0.000	0.000
413	A	415	GLY	0	0.041	0.033	41.108	0.102	0.102	0.000	0.000	0.000	0.000
414	A	416	SER	0	-0.087	-0.044	37.337	0.140	0.140	0.000	0.000	0.000	0.000
415	A	417	ILE	0	-0.019	-0.003	38.837	-0.080	-0.080	0.000	0.000	0.000	0.000
416	A	418	GLY	0	0.053	0.012	36.564	0.168	0.168	0.000	0.000	0.000	0.000
417	A	419	TYR	0	0.011	0.003	32.564	0.293	0.293	0.000	0.000	0.000	0.000
418	A	420	PHE	0	0.000	-0.008	34.384	0.260	0.260	0.000	0.000	0.000	0.000
419	A	421	PRO	0	0.056	0.025	34.800	0.092	0.092	0.000	0.000	0.000	0.000
420	A	422	THR	0	-0.002	-0.007	30.424	0.203	0.203	0.000	0.000	0.000	0.000
421	A	423	TYR	0	0.003	-0.006	31.463	0.132	0.132	0.000	0.000	0.000	0.000
422	A	424	THR	0	-0.019	-0.017	33.486	0.013	0.013	0.000	0.000	0.000	0.000
423	A	425	ILE	0	0.025	0.004	28.479	0.081	0.081	0.000	0.000	0.000	0.000
424	A	426	GLY	0	0.053	0.027	28.971	0.235	0.235	0.000	0.000	0.000	0.000
425	A	427	THR	0	-0.026	-0.013	30.045	0.115	0.115	0.000	0.000	0.000	0.000
426	A	428	LEU	0	-0.051	-0.032	32.218	-0.012	-0.012	0.000	0.000	0.000	0.000
427	A	429	LEU	0	0.045	0.007	25.437	0.068	0.068	0.000	0.000	0.000	0.000
428	A	430	SER	0	-0.051	-0.011	28.064	0.200	0.200	0.000	0.000	0.000	0.000
429	A	431	ALA	0	0.021	0.008	29.272	0.084	0.084	0.000	0.000	0.000	0.000
430	A	432	GLN	0	-0.046	-0.054	27.521	-0.118	-0.118	0.000	0.000	0.000	0.000
431	A	433	LEU	0	0.001	-0.011	23.200	0.208	0.208	0.000	0.000	0.000	0.000
432	A	434	TYR	0	-0.023	-0.009	26.566	0.295	0.295	0.000	0.000	0.000	0.000
433	A	435	TYR	0	-0.039	-0.078	29.212	0.004	0.004	0.000	0.000	0.000	0.000
434	A	436	HIS	0	-0.053	-0.028	24.877	0.345	0.345	0.000	0.000	0.000	0.000
435	A	437	ILE	0	0.010	-0.001	23.921	0.233	0.233	0.000	0.000	0.000	0.000
436	A	438	LYS	1	0.835	0.906	25.760	-9.402	-9.402	0.000	0.000	0.000	0.000
437	A	439	LYS	1	0.861	0.948	25.644	-12.452	-12.452	0.000	0.000	0.000	0.000
438	A	440	ASP	-1	-0.853	-0.897	22.210	14.525	14.525	0.000	0.000	0.000	0.000
439	A	441	ILE	0	-0.061	-0.036	23.278	0.204	0.204	0.000	0.000	0.000	0.000
440	A	442	PRO	0	0.035	0.010	27.089	-0.320	-0.320	0.000	0.000	0.000	0.000
441	A	443	ASP	-1	-0.892	-0.933	29.860	10.616	10.616	0.000	0.000	0.000	0.000
442	A	444	PHE	0	0.042	0.002	27.548	-0.054	-0.054	0.000	0.000	0.000	0.000
443	A	445	GLU	-1	-0.813	-0.911	30.539	9.246	9.246	0.000	0.000	0.000	0.000
444	A	446	GLU	-1	-0.830	-0.914	33.909	8.763	8.763	0.000	0.000	0.000	0.000
445	A	447	LYS	1	0.777	0.879	27.448	-11.265	-11.265	0.000	0.000	0.000	0.000
446	A	448	VAL	0	-0.010	0.005	31.051	0.086	0.086	0.000	0.000	0.000	0.000
447	A	449	ALA	0	0.006	0.006	32.670	-0.090	-0.090	0.000	0.000	0.000	0.000
448	A	450	LYS	1	0.821	0.912	33.531	-9.508	-9.508	0.000	0.000	0.000	0.000
449	A	451	ALA	0	-0.036	-0.020	31.996	0.051	0.051	0.000	0.000	0.000	0.000
450	A	452	GLU	-1	-0.898	-0.932	28.637	11.070	11.070	0.000	0.000	0.000	0.000
451	A	453	PHE	0	0.072	0.007	26.505	0.266	0.266	0.000	0.000	0.000	0.000
452	A	454	ASP	-1	-0.866	-0.909	22.508	14.209	14.209	0.000	0.000	0.000	0.000
453	A	455	PRO	0	0.002	-0.003	21.759	0.827	0.827	0.000	0.000	0.000	0.000
454	A	456	ILE	0	0.031	0.022	22.077	0.518	0.518	0.000	0.000	0.000	0.000
455	A	457	LYS	1	0.836	0.898	21.099	-13.485	-13.485	0.000	0.000	0.000	0.000
456	A	458	ALA	0	0.003	0.009	17.956	0.850	0.850	0.000	0.000	0.000	0.000
457	A	459	TRP	0	-0.030	-0.025	17.435	1.279	1.279	0.000	0.000	0.000	0.000
458	A	460	LEU	0	0.006	-0.005	18.594	0.579	0.579	0.000	0.000	0.000	0.000
459	A	461	ARG	1	0.858	0.959	13.591	-21.924	-21.924	0.000	0.000	0.000	0.000
460	A	462	GLU	-1	-0.867	-0.931	11.854	28.182	28.182	0.000	0.000	0.000	0.000
461	A	463	LYS	1	0.839	0.939	14.381	-15.635	-15.635	0.000	0.000	0.000	0.000
462	A	464	ILE	0	-0.026	-0.020	16.847	-0.033	-0.033	0.000	0.000	0.000	0.000
463	A	465	HIS	0	-0.002	-0.006	15.862	1.319	1.319	0.000	0.000	0.000	0.000
464	A	466	ARG	1	0.868	0.935	6.519	-35.954	-35.954	0.000	0.000	0.000	0.000
465	A	467	TRP	0	-0.062	-0.046	8.664	3.861	3.861	0.000	0.000	0.000	0.000
466	A	468	GLY	0	0.047	0.044	12.496	0.214	0.214	0.000	0.000	0.000	0.000
467	A	469	SER	0	0.003	-0.001	14.632	-1.483	-1.483	0.000	0.000	0.000	0.000
468	A	470	ILE	0	-0.045	-0.019	9.543	-0.506	-0.506	0.000	0.000	0.000	0.000
469	A	471	TYR	0	-0.032	-0.023	11.437	-0.845	-0.845	0.000	0.000	0.000	0.000
470	A	472	PRO	0	0.049	0.026	16.386	-0.382	-0.382	0.000	0.000	0.000	0.000
471	A	473	PRO	0	0.064	0.037	19.939	0.415	0.415	0.000	0.000	0.000	0.000
472	A	474	LYS	1	0.833	0.882	21.889	-10.927	-10.927	0.000	0.000	0.000	0.000
473	A	475	GLU	-1	-0.867	-0.933	17.156	18.064	18.064	0.000	0.000	0.000	0.000
474	A	476	LEU	0	0.021	0.007	15.885	0.524	0.524	0.000	0.000	0.000	0.000
475	A	477	LEU	0	0.019	0.010	18.585	0.324	0.324	0.000	0.000	0.000	0.000
476	A	478	LYS	1	0.821	0.904	21.260	-12.915	-12.915	0.000	0.000	0.000	0.000
477	A	479	LYS	1	0.807	0.916	14.391	-20.126	-20.126	0.000	0.000	0.000	0.000
478	A	480	ALA	0	-0.022	-0.006	18.061	0.208	0.208	0.000	0.000	0.000	0.000
479	A	481	ILE	0	-0.031	-0.036	18.870	-0.170	-0.170	0.000	0.000	0.000	0.000
480	A	482	GLY	0	-0.008	0.021	21.653	-0.509	-0.509	0.000	0.000	0.000	0.000
481	A	483	GLU	-1	-0.850	-0.897	23.134	10.660	10.660	0.000	0.000	0.000	0.000
482	A	484	ASP	-1	-0.826	-0.893	25.108	12.513	12.513	0.000	0.000	0.000	0.000
483	A	485	MET	0	-0.005	0.024	27.351	-0.131	-0.131	0.000	0.000	0.000	0.000
484	A	486	ASP	-1	-0.870	-0.952	29.102	9.083	9.083	0.000	0.000	0.000	0.000
485	A	487	ALA	0	0.028	0.005	32.226	0.011	0.011	0.000	0.000	0.000	0.000
486	A	488	GLU	-1	-0.789	-0.871	35.016	7.993	7.993	0.000	0.000	0.000	0.000
487	A	489	TYR	0	-0.056	-0.040	30.044	-0.282	-0.282	0.000	0.000	0.000	0.000
488	A	490	PHE	0	0.046	0.020	34.410	-0.096	-0.096	0.000	0.000	0.000	0.000
489	A	491	VAL	0	0.005	0.006	35.934	-0.197	-0.197	0.000	0.000	0.000	0.000
490	A	492	ARG	1	0.846	0.940	33.370	-9.524	-9.524	0.000	0.000	0.000	0.000
491	A	493	TRP	0	0.057	0.028	35.327	-0.194	-0.194	0.000	0.000	0.000	0.000
492	A	494	VAL	0	0.039	0.020	37.421	-0.143	-0.143	0.000	0.000	0.000	0.000
493	A	495	LYS	1	0.908	0.959	40.592	-7.511	-7.511	0.000	0.000	0.000	0.000
494	A	496	GLU	-1	-0.870	-0.894	37.036	8.727	8.727	0.000	0.000	0.000	0.000
495	A	497	LYS	1	0.827	0.933	38.528	-8.336	-8.336	0.000	0.000	0.000	0.000
496	A	498	TYR	0	-0.031	-0.038	41.647	-0.068	-0.068	0.000	0.000	0.000	0.000
497	A	499	LEU	0	-0.058	-0.007	45.191	-0.158	-0.158	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)