FMO DATABASE

FMODB ID: JLG19

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	497
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11020635.665429
FMO2-HF: Nuclear repulsion	10817805.902097
FMO2-HF: Total energy	-202829.763333
FMO2-MP2: Total energy	-203433.901409

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.
-6.5170000000001	-7.87	22.2	-10.765	-10.082	0.08

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 : -0.876 / q_NPA : -0.936

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	0.050	0.023	3.881	-9.641	-7.971	-0.002	-0.769	-0.899	0.002
4	A	6	GLN	0	-0.078	-0.041	2.270	-1.838	-0.239	3.328	-2.099	-2.828	-0.024
5	A	7	ASN	0	0.078	0.036	5.170	-2.130	-2.038	-0.001	-0.003	-0.088	0.000
6	A	8	GLU	-1	-0.803	-0.904	8.967	18.398	18.398	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.018	-0.021	11.399	-0.579	-0.579	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.039	0.025	9.543	-0.464	-0.464	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.824	0.912	5.289	-30.289	-30.289	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.028	-0.019	11.134	-0.464	-0.464	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.010	0.018	14.272	-0.645	-0.645	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.028	0.004	9.999	-0.683	-0.683	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.055	-0.025	14.068	-0.473	-0.473	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.833	0.907	15.757	-13.653	-13.653	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.065	0.027	16.565	-0.695	-0.695	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.966	0.986	12.587	-21.615	-21.615	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.922	0.972	18.476	-12.793	-12.793	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.050	0.030	21.497	-0.478	-0.478	0.000	0.000	0.000	0.000
19	A	21	TRP	0	0.020	0.009	18.708	-0.340	-0.340	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.012	-0.012	21.003	-0.321	-0.321	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.001	0.009	23.140	-0.397	-0.397	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.048	0.029	24.213	-0.413	-0.413	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.052	-0.028	22.655	-0.679	-0.679	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.000	-0.006	24.646	-0.379	-0.379	0.000	0.000	0.000	0.000
25	A	27	GLN	0	0.013	-0.012	28.117	-0.532	-0.532	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.013	-0.008	26.050	-0.322	-0.322	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.050	-0.023	27.388	-0.311	-0.311	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.025	-0.027	29.852	-0.394	-0.394	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.012	0.008	31.859	-0.366	-0.366	0.000	0.000	0.000	0.000
30	A	32	TRP	0	0.005	-0.005	30.844	-0.198	-0.198	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.797	-0.893	32.850	8.670	8.670	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.035	-0.021	35.402	-0.319	-0.319	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.825	-0.927	36.122	8.257	8.257	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.059	-0.014	34.840	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.071	-0.066	35.489	-0.155	-0.155	0.000	0.000	0.000	0.000
36	A	38	MET	0	-0.068	0.011	39.185	-0.182	-0.182	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.007	0.009	40.797	-0.175	-0.175	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.894	0.900	44.601	-6.556	-6.556	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.857	-0.911	46.171	6.425	6.425	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.011	0.012	43.430	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.027	0.008	41.901	0.168	0.168	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.008	0.024	42.564	0.134	0.134	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.907	-0.965	41.923	7.514	7.514	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.789	0.895	36.244	-8.508	-8.508	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.039	0.002	38.059	0.238	0.238	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.025	-0.014	39.037	0.135	0.135	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.004	0.010	36.083	0.144	0.144	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.043	0.012	33.989	0.021	0.021	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.023	0.031	34.559	0.240	0.240	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.901	-0.956	35.616	8.598	8.598	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.036	-0.018	30.261	0.287	0.287	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.017	-0.007	30.789	0.512	0.512	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.000	0.009	31.836	0.201	0.201	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.011	0.006	28.694	0.232	0.232	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.048	-0.053	27.055	0.321	0.321	0.000	0.000	0.000	0.000
56	A	58	HIS	0	0.006	0.012	27.221	0.582	0.582	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.953	-0.979	29.049	9.645	9.645	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.071	-0.053	24.745	0.214	0.214	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.033	-0.010	23.548	0.442	0.442	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.020	-0.003	25.169	0.232	0.232	0.000	0.000	0.000	0.000
61	A	63	HIS	0	0.001	0.025	25.228	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.027	-0.003	25.600	0.394	0.394	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.861	-0.922	22.957	11.836	11.836	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.043	-0.016	18.467	0.651	0.651	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.067	0.030	21.159	0.541	0.541	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.050	-0.013	22.832	0.493	0.493	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.002	-0.004	17.392	0.260	0.260	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.027	0.011	18.287	0.690	0.690	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.768	-0.870	19.433	12.309	12.309	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.892	0.962	16.677	-14.801	-14.801	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.015	-0.025	15.111	0.210	0.210	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.772	0.864	16.711	-12.014	-12.014	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.003	0.015	19.264	-0.339	-0.339	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.098	-0.040	13.858	-0.250	-0.250	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.927	-0.969	16.056	14.460	14.460	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.053	-0.033	12.401	0.082	0.082	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.015	0.019	10.556	1.508	1.508	0.000	0.000	0.000	0.000
78	A	80	ASN	0	0.013	0.001	5.396	-1.896	-1.896	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.834	-0.928	7.563	34.187	34.187	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.005	-0.016	5.069	0.342	0.499	-0.001	-0.004	-0.151	0.000
81	A	83	GLU	-1	-0.798	-0.903	7.354	26.099	26.099	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.898	0.940	10.571	-24.721	-24.721	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.033	0.020	12.419	-1.596	-1.596	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.033	-0.016	10.809	-1.439	-1.439	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.005	0.002	14.617	-1.333	-1.333	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.758	0.856	16.279	-18.579	-18.579	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.032	0.021	16.965	-1.011	-1.011	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.016	0.003	17.104	-0.928	-0.928	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.823	-0.909	20.582	12.045	12.045	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.837	0.925	22.418	-13.309	-13.309	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.019	-0.027	22.568	-0.639	-0.639	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.025	-0.024	22.349	-0.548	-0.548	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.852	0.925	26.230	-11.482	-11.482	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.016	0.005	27.483	-0.434	-0.434	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.021	-0.009	28.637	-0.383	-0.383	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.803	0.886	26.460	-11.426	-11.426	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.000	0.025	32.162	-0.238	-0.238	0.000	0.000	0.000	0.000
98	A	100	PHE	0	-0.009	0.000	34.380	-0.326	-0.326	0.000	0.000	0.000	0.000
99	A	101	PRO	0	0.024	0.020	36.830	0.087	0.087	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.012	0.006	38.459	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.912	-0.991	39.849	7.435	7.435	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.006	0.019	39.675	-0.122	-0.122	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.027	0.013	36.154	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.913	0.972	40.339	-7.258	-7.258	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.747	-0.831	43.445	6.940	6.940	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.045	0.025	39.960	-0.133	-0.133	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.023	0.028	41.282	0.010	0.010	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.961	-0.984	42.863	6.806	6.806	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.026	-0.027	46.143	-0.195	-0.195	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.018	-0.011	41.411	-0.092	-0.092	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.045	-0.020	44.785	-0.088	-0.088	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.016	-0.012	45.995	-0.108	-0.108	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.012	0.011	46.962	-0.123	-0.123	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.002	0.002	44.567	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.848	0.910	47.016	-6.863	-6.863	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.011	-0.002	50.148	-0.111	-0.111	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.018	0.004	46.687	-0.111	-0.111	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.857	-0.913	47.626	6.845	6.845	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.807	-0.892	50.788	5.624	5.624	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.003	0.008	53.254	-0.110	-0.110	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.874	0.939	47.839	-6.906	-6.906	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.057	-0.023	53.296	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.825	0.899	55.311	-5.727	-5.727	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.814	-0.882	56.099	5.746	5.746	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.835	-0.897	57.252	5.444	5.444	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.020	-0.001	51.666	0.087	0.087	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.035	-0.032	55.662	0.059	0.059	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.861	0.909	56.318	-5.609	-5.609	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.003	-0.004	47.381	0.068	0.068	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.843	-0.923	52.461	5.790	5.790	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.012	0.005	53.354	0.089	0.089	0.000	0.000	0.000	0.000
132	A	134	TRP	0	-0.036	-0.030	50.241	0.049	0.049	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.043	0.030	47.861	0.139	0.139	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.758	-0.897	48.684	6.276	6.276	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.765	0.892	49.466	-6.148	-6.148	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.031	0.015	43.734	0.103	0.103	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.021	0.007	44.894	0.178	0.178	0.000	0.000	0.000	0.000
138	A	140	SER	0	-0.019	-0.007	45.789	0.136	0.136	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.015	-0.014	43.428	0.106	0.106	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.023	0.008	41.121	0.194	0.194	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.823	0.922	41.050	-6.661	-6.661	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.795	0.854	42.478	-7.000	-7.000	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.012	-0.014	38.130	0.120	0.120	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.019	0.009	37.798	0.251	0.251	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.859	-0.913	37.978	7.841	7.841	0.000	0.000	0.000	0.000
146	A	148	TYR	0	-0.067	-0.031	37.562	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.054	-0.019	32.942	0.248	0.248	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.017	0.007	33.597	0.312	0.312	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.107	-0.091	34.746	0.214	0.214	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.897	-0.950	33.136	9.518	9.518	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.908	-0.927	36.715	8.308	8.308	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.766	-0.866	38.124	7.632	7.632	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.059	0.024	38.410	0.238	0.238	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.020	-0.051	38.375	0.199	0.199	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.771	-0.881	34.374	9.179	9.179	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.011	0.014	33.571	0.353	0.353	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.002	-0.004	33.478	0.253	0.253	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.007	-0.003	32.610	0.244	0.244	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.823	-0.888	28.517	11.753	11.753	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.005	0.019	28.589	0.525	0.525	0.000	0.000	0.000	0.000
161	A	163	TYR	0	-0.012	-0.011	28.956	0.324	0.324	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.784	-0.868	25.705	12.859	12.859	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.795	-0.877	21.056	14.991	14.991	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.007	0.003	25.068	0.303	0.303	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.070	-0.017	26.828	-0.180	-0.180	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.814	0.892	29.414	-10.450	-10.450	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.034	-0.007	33.016	0.012	0.012	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.886	0.931	35.240	-8.526	-8.526	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.830	-0.889	31.043	10.359	10.359	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.005	-0.010	33.806	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.810	-0.878	35.793	7.558	7.558	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.829	0.914	32.579	-9.737	-9.737	0.000	0.000	0.000	0.000
173	A	175	MET	0	-0.053	-0.023	31.795	-0.060	-0.060	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.052	0.010	36.107	-0.101	-0.101	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.858	-0.943	39.493	7.074	7.074	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.023	-0.005	37.732	-0.181	-0.181	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.013	-0.016	37.859	-0.148	-0.148	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.723	-0.826	41.448	6.783	6.783	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.812	0.918	44.013	-7.100	-7.100	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.776	0.874	40.838	-7.982	-7.982	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.025	0.008	39.562	-0.068	-0.068	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.837	0.924	43.325	-6.635	-6.635	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.026	0.017	46.632	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.043	-0.014	42.666	-0.095	-0.095	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.050	0.015	45.553	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.822	-0.899	47.040	6.330	6.330	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.762	0.853	49.229	-6.303	-6.303	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.011	0.001	44.670	-0.073	-0.073	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.036	-0.012	49.263	-0.107	-0.107	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.895	-0.922	51.724	5.812	5.812	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.779	-0.851	51.004	6.364	6.364	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.033	-0.006	52.626	-0.062	-0.062	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.832	0.901	49.425	-6.436	-6.436	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.002	0.011	45.625	0.084	0.084	0.000	0.000	0.000	0.000
195	A	197	PRO	0	-0.011	0.011	48.931	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	198	ARG	1	0.952	0.942	49.769	-5.946	-5.946	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.845	-0.894	50.919	6.060	6.060	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.045	0.015	50.131	0.012	0.012	0.000	0.000	0.000	0.000
199	A	201	PRO	0	0.010	-0.004	52.098	0.023	0.023	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.020	0.010	48.054	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.835	-0.921	48.164	6.785	6.785	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.755	0.861	50.115	-6.058	-6.058	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.805	-0.869	50.843	5.970	5.970	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.808	0.885	51.006	-5.966	-5.966	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.039	-0.040	45.266	0.042	0.042	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.837	-0.895	49.467	6.370	6.370	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.837	0.889	40.853	-7.775	-7.775	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.848	-0.944	44.245	7.113	7.113	0.000	0.000	0.000	0.000
209	A	211	TRP	0	-0.127	-0.069	44.604	0.128	0.128	0.000	0.000	0.000	0.000
210	A	212	MET	0	0.025	0.023	41.575	0.078	0.078	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.804	-0.869	39.614	8.235	8.235	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.864	0.929	38.735	-7.099	-7.099	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.019	0.015	38.922	0.210	0.210	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.003	-0.016	36.259	0.255	0.255	0.000	0.000	0.000	0.000
215	A	217	LEU	0	0.006	0.000	34.022	0.368	0.368	0.000	0.000	0.000	0.000
216	A	218	TRP	0	0.015	0.007	34.058	0.422	0.422	0.000	0.000	0.000	0.000
217	A	219	ILE	0	0.009	0.001	32.823	0.228	0.228	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.004	0.007	29.539	0.374	0.374	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.002	0.006	29.597	0.175	0.175	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.846	0.934	30.014	-9.256	-9.256	0.000	0.000	0.000	0.000
221	A	223	PHE	0	0.024	0.017	27.473	0.218	0.218	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.015	0.021	25.920	0.653	0.653	0.000	0.000	0.000	0.000
223	A	225	PHE	0	0.010	-0.005	24.784	0.754	0.754	0.000	0.000	0.000	0.000
224	A	226	PRO	0	-0.008	0.007	22.218	-0.375	-0.375	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.067	0.013	25.162	0.081	0.081	0.000	0.000	0.000	0.000
226	A	228	GLY	0	-0.039	-0.015	28.187	-0.027	-0.027	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.099	-0.039	22.808	0.051	0.051	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.801	0.886	17.856	-17.339	-17.339	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.045	0.046	22.964	0.334	0.334	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.789	0.853	25.855	-10.559	-10.559	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.035	0.022	29.643	0.225	0.225	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.795	-0.857	32.536	9.812	9.812	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.033	-0.038	35.243	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.025	0.032	37.034	0.053	0.053	0.000	0.000	0.000	0.000
235	A	237	ALA	0	-0.018	0.006	39.092	-0.154	-0.154	0.000	0.000	0.000	0.000
236	A	238	HIS	0	-0.024	-0.022	37.980	-0.144	-0.144	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.004	0.005	35.037	0.119	0.119	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.014	0.013	30.820	0.022	0.022	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.035	-0.019	25.421	0.191	0.191	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.074	-0.047	26.641	-0.228	-0.228	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.920	-0.948	19.008	17.455	17.455	0.000	0.000	0.000	0.000
242	A	244	PHE	0	0.001	0.005	23.407	-0.441	-0.441	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.014	0.001	19.737	0.280	0.280	0.000	0.000	0.000	0.000
244	A	246	ILE	0	0.033	0.025	13.576	-0.463	-0.463	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.736	0.815	13.915	-21.672	-21.672	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.814	-0.871	19.513	12.194	12.194	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.002	0.014	20.811	-0.031	-0.031	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.776	0.869	23.933	-11.995	-11.995	0.000	0.000	0.000	0.000
249	A	251	ILE	0	-0.002	0.003	27.701	0.158	0.158	0.000	0.000	0.000	0.000
250	A	252	THR	0	-0.014	0.004	30.106	-0.106	-0.106	0.000	0.000	0.000	0.000
251	A	253	THR	0	0.007	0.003	33.869	0.029	0.029	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.835	0.902	36.612	-8.052	-8.052	0.000	0.000	0.000	0.000
253	A	255	TYR	0	0.036	0.017	38.659	0.090	0.090	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.811	-0.892	43.358	7.599	7.599	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.010	0.021	46.328	-0.173	-0.173	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.021	-0.020	48.281	-0.149	-0.149	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.734	-0.831	46.701	7.303	7.303	0.000	0.000	0.000	0.000
258	A	260	PHE	0	0.062	0.009	43.122	0.161	0.161	0.000	0.000	0.000	0.000
259	A	261	ARG	1	0.868	0.942	41.995	-7.104	-7.104	0.000	0.000	0.000	0.000
260	A	262	ARG	1	0.758	0.853	40.421	-6.987	-6.987	0.000	0.000	0.000	0.000
261	A	263	THR	0	0.035	0.004	39.264	0.308	0.308	0.000	0.000	0.000	0.000
262	A	264	ILE	0	0.041	0.033	37.104	0.273	0.273	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.027	-0.012	35.933	0.344	0.344	0.000	0.000	0.000	0.000
264	A	266	SER	0	-0.018	-0.008	34.782	0.344	0.344	0.000	0.000	0.000	0.000
265	A	267	THR	0	0.010	-0.010	32.906	0.340	0.340	0.000	0.000	0.000	0.000
266	A	268	VAL	0	-0.039	-0.016	31.400	0.436	0.436	0.000	0.000	0.000	0.000
267	A	269	HIS	0	-0.044	-0.012	30.140	0.603	0.603	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.785	-0.891	29.264	11.352	11.352	0.000	0.000	0.000	0.000
269	A	271	PHE	0	-0.014	-0.004	25.095	0.592	0.592	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.015	-0.007	25.671	0.609	0.609	0.000	0.000	0.000	0.000
271	A	273	HIS	1	0.816	0.913	24.475	-11.222	-11.222	0.000	0.000	0.000	0.000
272	A	274	ALA	0	0.038	0.008	23.289	0.729	0.729	0.000	0.000	0.000	0.000
273	A	275	LEU	0	-0.042	-0.018	20.945	0.897	0.897	0.000	0.000	0.000	0.000
274	A	276	TYR	0	0.023	0.017	16.902	0.671	0.671	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.722	-0.855	17.639	18.718	18.718	0.000	0.000	0.000	0.000
276	A	278	LEU	0	-0.057	-0.031	17.676	1.027	1.027	0.000	0.000	0.000	0.000
277	A	279	GLN	0	-0.085	-0.067	15.923	0.855	0.855	0.000	0.000	0.000	0.000
278	A	280	GLN	0	0.085	0.058	13.244	2.999	2.999	0.000	0.000	0.000	0.000
279	A	281	ASP	-1	-0.784	-0.869	6.691	48.980	48.980	0.000	0.000	0.000	0.000
280	A	282	GLU	-1	-0.778	-0.867	10.319	23.007	23.007	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.738	0.840	1.727	-112.278	-117.149	18.876	-7.890	-6.116	0.102
282	A	284	PHE	0	0.004	0.007	6.510	1.015	1.015	0.000	0.000	0.000	0.000
283	A	285	MET	0	-0.002	0.022	10.430	-3.546	-3.546	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.078	-0.043	12.596	0.662	0.662	0.000	0.000	0.000	0.000
285	A	287	THR	0	-0.053	-0.041	10.860	-0.454	-0.454	0.000	0.000	0.000	0.000
286	A	288	PRO	0	-0.001	-0.010	14.253	-0.245	-0.245	0.000	0.000	0.000	0.000
287	A	289	ILE	0	-0.027	0.005	10.588	-0.452	-0.452	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.016	-0.007	13.592	0.872	0.872	0.000	0.000	0.000	0.000
289	A	291	GLY	0	0.071	0.047	14.491	-0.989	-0.989	0.000	0.000	0.000	0.000
290	A	292	GLY	0	-0.035	-0.044	16.994	0.813	0.813	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.038	-0.011	18.093	-0.728	-0.728	0.000	0.000	0.000	0.000
292	A	294	SER	0	-0.072	-0.069	19.677	-0.410	-0.410	0.000	0.000	0.000	0.000
293	A	295	LEU	0	0.063	0.033	23.493	0.157	0.157	0.000	0.000	0.000	0.000
294	A	296	GLY	0	0.017	0.006	26.720	-0.143	-0.143	0.000	0.000	0.000	0.000
295	A	297	ILE	0	-0.015	-0.008	20.298	-0.112	-0.112	0.000	0.000	0.000	0.000
296	A	298	HIS	0	0.009	0.015	21.516	-0.452	-0.452	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.759	-0.874	24.496	10.362	10.362	0.000	0.000	0.000	0.000
298	A	300	SER	0	-0.111	-0.054	23.982	-0.096	-0.096	0.000	0.000	0.000	0.000
299	A	301	GLN	0	0.002	0.012	21.823	0.165	0.165	0.000	0.000	0.000	0.000
300	A	302	SER	0	0.001	-0.009	25.127	-0.178	-0.178	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.820	0.890	28.332	-10.079	-10.079	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.012	-0.004	25.957	-0.312	-0.312	0.000	0.000	0.000	0.000
303	A	305	TRP	0	0.019	0.007	24.298	-0.313	-0.313	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.754	-0.857	29.428	9.036	9.036	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.041	-0.025	32.504	-0.578	-0.578	0.000	0.000	0.000	0.000
306	A	308	ILE	0	-0.025	-0.003	30.172	-0.240	-0.240	0.000	0.000	0.000	0.000
307	A	309	ILE	0	-0.002	0.014	28.152	-0.133	-0.133	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.022	0.021	32.520	-0.303	-0.303	0.000	0.000	0.000	0.000
309	A	311	ARG	1	0.834	0.907	34.857	-8.791	-8.791	0.000	0.000	0.000	0.000
310	A	312	SER	0	-0.043	-0.017	35.225	-0.288	-0.288	0.000	0.000	0.000	0.000
311	A	313	LYS	1	0.839	0.896	37.316	-7.451	-7.451	0.000	0.000	0.000	0.000
312	A	314	GLU	-1	-0.839	-0.923	35.987	8.521	8.521	0.000	0.000	0.000	0.000
313	A	315	PHE	0	0.022	0.003	33.713	0.045	0.045	0.000	0.000	0.000	0.000
314	A	316	VAL	0	0.003	-0.005	36.647	-0.100	-0.100	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.950	-0.987	40.347	7.611	7.611	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.045	-0.011	34.273	-0.097	-0.097	0.000	0.000	0.000	0.000
317	A	319	ILE	0	-0.016	-0.015	36.119	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	320	TYR	0	-0.027	-0.032	39.965	-0.217	-0.217	0.000	0.000	0.000	0.000
319	A	321	PRO	0	-0.002	-0.001	42.017	-0.191	-0.191	0.000	0.000	0.000	0.000
320	A	322	VAL	0	0.050	0.029	39.392	-0.134	-0.134	0.000	0.000	0.000	0.000
321	A	323	LEU	0	0.011	0.005	42.353	-0.112	-0.112	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.852	0.926	45.057	-6.700	-6.700	0.000	0.000	0.000	0.000
323	A	325	GLU	-1	-0.962	-0.969	44.802	7.257	7.257	0.000	0.000	0.000	0.000
324	A	326	ASN	0	-0.072	-0.038	43.821	-0.053	-0.053	0.000	0.000	0.000	0.000
325	A	327	LEU	0	0.000	0.010	45.023	-0.039	-0.039	0.000	0.000	0.000	0.000
326	A	328	PRO	0	0.048	0.026	49.061	-0.069	-0.069	0.000	0.000	0.000	0.000
327	A	329	PHE	0	0.033	0.025	48.378	-0.089	-0.089	0.000	0.000	0.000	0.000
328	A	330	MET	0	-0.011	-0.001	47.544	-0.076	-0.076	0.000	0.000	0.000	0.000
329	A	331	SER	0	-0.087	-0.057	51.194	0.027	0.027	0.000	0.000	0.000	0.000
330	A	332	ASN	0	-0.066	-0.029	54.154	-0.120	-0.120	0.000	0.000	0.000	0.000
331	A	333	TYR	0	-0.024	-0.023	51.047	-0.060	-0.060	0.000	0.000	0.000	0.000
332	A	334	THR	0	-0.009	-0.009	50.692	0.118	0.118	0.000	0.000	0.000	0.000
333	A	335	PRO	0	0.053	0.009	45.585	0.050	0.050	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.780	-0.871	46.014	7.154	7.154	0.000	0.000	0.000	0.000
335	A	337	ASP	-1	-0.807	-0.863	47.846	6.369	6.369	0.000	0.000	0.000	0.000
336	A	338	VAL	0	0.011	0.004	43.351	0.037	0.037	0.000	0.000	0.000	0.000
337	A	339	TYR	0	0.028	0.032	40.584	0.184	0.184	0.000	0.000	0.000	0.000
338	A	340	LEU	0	0.024	0.000	44.124	0.102	0.102	0.000	0.000	0.000	0.000
339	A	341	TYR	0	-0.019	-0.030	45.357	0.067	0.067	0.000	0.000	0.000	0.000
340	A	342	PHE	0	-0.009	-0.021	38.859	0.047	0.047	0.000	0.000	0.000	0.000
341	A	343	ASN	0	-0.080	-0.049	40.803	0.323	0.323	0.000	0.000	0.000	0.000
342	A	344	ILE	0	-0.062	0.003	43.536	-0.060	-0.060	0.000	0.000	0.000	0.000
343	A	345	VAL	0	-0.028	-0.006	44.430	0.154	0.154	0.000	0.000	0.000	0.000
344	A	346	ARG	1	0.750	0.833	46.899	-6.907	-6.907	0.000	0.000	0.000	0.000
345	A	347	PRO	0	-0.016	0.022	48.141	0.135	0.135	0.000	0.000	0.000	0.000
346	A	348	ASP	-1	-0.798	-0.908	47.748	6.513	6.513	0.000	0.000	0.000	0.000
347	A	349	PHE	0	0.047	0.006	48.678	0.057	0.057	0.000	0.000	0.000	0.000
348	A	350	ILE	0	-0.009	-0.005	45.530	0.054	0.054	0.000	0.000	0.000	0.000
349	A	351	ARG	1	0.887	0.942	37.440	-8.288	-8.288	0.000	0.000	0.000	0.000
350	A	352	THR	0	-0.055	-0.049	40.250	0.133	0.133	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.838	-0.880	41.894	7.279	7.279	0.000	0.000	0.000	0.000
352	A	354	ALA	0	-0.042	-0.001	42.665	-0.052	-0.052	0.000	0.000	0.000	0.000
353	A	355	ASP	-1	-0.728	-0.828	41.855	7.579	7.579	0.000	0.000	0.000	0.000
354	A	356	VAL	0	-0.008	-0.023	37.721	0.069	0.069	0.000	0.000	0.000	0.000
355	A	357	VAL	0	-0.056	-0.021	39.270	0.157	0.157	0.000	0.000	0.000	0.000
356	A	358	THR	0	0.006	-0.043	42.018	0.024	0.024	0.000	0.000	0.000	0.000
357	A	359	TYR	0	0.027	0.024	36.378	-0.042	-0.042	0.000	0.000	0.000	0.000
358	A	360	ASN	0	0.045	0.008	36.848	0.167	0.167	0.000	0.000	0.000	0.000
359	A	361	PHE	0	0.014	0.005	39.836	0.010	0.010	0.000	0.000	0.000	0.000
360	A	362	HIS	0	0.042	0.018	42.467	-0.028	-0.028	0.000	0.000	0.000	0.000
361	A	363	ILE	0	-0.075	-0.026	37.010	-0.018	-0.018	0.000	0.000	0.000	0.000
362	A	364	LEU	0	-0.027	0.002	40.453	0.013	0.013	0.000	0.000	0.000	0.000
363	A	365	LEU	0	0.028	0.018	42.073	-0.026	-0.026	0.000	0.000	0.000	0.000
364	A	366	ARG	1	0.779	0.883	41.505	-7.653	-7.653	0.000	0.000	0.000	0.000
365	A	367	PHE	0	0.031	0.010	39.238	-0.023	-0.023	0.000	0.000	0.000	0.000
366	A	368	LYS	1	0.869	0.941	41.082	-7.222	-7.222	0.000	0.000	0.000	0.000
367	A	369	LEU	0	0.032	0.016	44.311	-0.091	-0.091	0.000	0.000	0.000	0.000
368	A	370	GLU	-1	-0.756	-0.869	39.365	8.232	8.232	0.000	0.000	0.000	0.000
369	A	371	ARG	1	0.704	0.802	41.304	-7.738	-7.738	0.000	0.000	0.000	0.000
370	A	372	LEU	0	0.013	0.010	42.851	-0.061	-0.061	0.000	0.000	0.000	0.000
371	A	373	MET	0	-0.053	-0.019	45.256	-0.090	-0.090	0.000	0.000	0.000	0.000
372	A	374	VAL	0	0.015	0.003	40.984	-0.065	-0.065	0.000	0.000	0.000	0.000
373	A	375	SER	0	-0.039	-0.032	43.657	0.011	0.011	0.000	0.000	0.000	0.000
374	A	376	GLU	-1	-0.891	-0.922	45.465	6.187	6.187	0.000	0.000	0.000	0.000
375	A	377	GLU	-1	-0.896	-0.951	49.282	6.481	6.481	0.000	0.000	0.000	0.000
376	A	378	ILE	0	-0.029	-0.013	49.819	-0.162	-0.162	0.000	0.000	0.000	0.000
377	A	379	LYS	1	0.795	0.891	51.982	-6.150	-6.150	0.000	0.000	0.000	0.000
378	A	380	ALA	0	0.022	0.004	52.092	0.007	0.007	0.000	0.000	0.000	0.000
379	A	381	LYS	1	0.826	0.892	53.054	-5.576	-5.576	0.000	0.000	0.000	0.000
380	A	382	ASP	-1	-0.828	-0.895	54.613	5.656	5.656	0.000	0.000	0.000	0.000
381	A	383	LEU	0	-0.009	-0.002	48.888	0.030	0.030	0.000	0.000	0.000	0.000
382	A	384	PRO	0	-0.033	-0.018	52.041	0.069	0.069	0.000	0.000	0.000	0.000
383	A	385	GLU	-1	-0.777	-0.868	53.793	5.672	5.672	0.000	0.000	0.000	0.000
384	A	386	MET	0	0.027	0.023	51.733	0.033	0.033	0.000	0.000	0.000	0.000
385	A	387	TRP	0	-0.013	0.001	45.449	0.125	0.125	0.000	0.000	0.000	0.000
386	A	388	ASN	0	-0.043	-0.047	50.679	0.186	0.186	0.000	0.000	0.000	0.000
387	A	389	ASP	-1	-0.815	-0.888	53.497	5.776	5.776	0.000	0.000	0.000	0.000
388	A	390	GLU	-1	-0.811	-0.874	47.985	6.709	6.709	0.000	0.000	0.000	0.000
389	A	391	MET	0	-0.037	-0.009	47.740	0.106	0.106	0.000	0.000	0.000	0.000
390	A	392	GLU	-1	-0.895	-0.935	50.507	5.675	5.675	0.000	0.000	0.000	0.000
391	A	393	ARG	1	0.660	0.762	47.506	-6.655	-6.655	0.000	0.000	0.000	0.000
392	A	394	LEU	0	-0.056	-0.027	45.805	0.059	0.059	0.000	0.000	0.000	0.000
393	A	395	LEU	0	-0.051	-0.044	46.364	0.086	0.086	0.000	0.000	0.000	0.000
394	A	396	GLY	0	0.002	0.011	50.329	-0.052	-0.052	0.000	0.000	0.000	0.000
395	A	397	ILE	0	-0.078	-0.036	50.987	-0.132	-0.132	0.000	0.000	0.000	0.000
396	A	398	ARG	1	0.807	0.866	53.713	-5.576	-5.576	0.000	0.000	0.000	0.000
397	A	399	PRO	0	-0.063	-0.033	52.391	-0.070	-0.070	0.000	0.000	0.000	0.000
398	A	400	ARG	1	0.797	0.897	55.150	-5.814	-5.814	0.000	0.000	0.000	0.000
399	A	401	LYS	1	0.842	0.923	56.201	-5.726	-5.726	0.000	0.000	0.000	0.000
400	A	402	TYR	0	0.074	0.028	54.124	0.113	0.113	0.000	0.000	0.000	0.000
401	A	403	SER	0	-0.029	-0.035	51.817	0.176	0.176	0.000	0.000	0.000	0.000
402	A	404	GLU	-1	-0.849	-0.901	50.865	5.984	5.984	0.000	0.000	0.000	0.000
403	A	405	GLY	0	0.023	0.012	50.398	0.057	0.057	0.000	0.000	0.000	0.000
404	A	406	ILE	0	0.015	0.006	48.792	0.125	0.125	0.000	0.000	0.000	0.000
405	A	407	LEU	0	0.000	-0.001	48.712	0.073	0.073	0.000	0.000	0.000	0.000
406	A	408	GLN	0	-0.006	0.003	46.042	0.199	0.199	0.000	0.000	0.000	0.000
407	A	409	ASP	-1	-0.811	-0.896	42.073	7.720	7.720	0.000	0.000	0.000	0.000
408	A	410	ILE	0	0.063	0.035	42.224	-0.055	-0.055	0.000	0.000	0.000	0.000
409	A	411	HIS	0	0.005	0.019	36.582	-0.255	-0.255	0.000	0.000	0.000	0.000
410	A	412	TRP	0	0.002	-0.029	40.844	-0.049	-0.049	0.000	0.000	0.000	0.000
411	A	413	ALA	0	0.000	0.004	43.454	-0.084	-0.084	0.000	0.000	0.000	0.000
412	A	414	HIS	0	-0.047	-0.048	39.373	0.047	0.047	0.000	0.000	0.000	0.000
413	A	415	GLY	0	0.036	0.017	40.244	0.167	0.167	0.000	0.000	0.000	0.000
414	A	416	SER	0	-0.065	-0.016	36.870	0.198	0.198	0.000	0.000	0.000	0.000
415	A	417	ILE	0	-0.016	-0.017	38.311	0.035	0.035	0.000	0.000	0.000	0.000
416	A	418	GLY	0	0.053	0.020	36.364	0.171	0.171	0.000	0.000	0.000	0.000
417	A	419	TYR	0	-0.004	0.004	31.872	0.268	0.268	0.000	0.000	0.000	0.000
418	A	420	PHE	0	-0.016	-0.009	34.016	0.255	0.255	0.000	0.000	0.000	0.000
419	A	421	PRO	0	0.056	0.022	33.966	0.063	0.063	0.000	0.000	0.000	0.000
420	A	422	THR	0	-0.007	-0.008	29.892	0.180	0.180	0.000	0.000	0.000	0.000
421	A	423	TYR	0	0.017	0.006	30.772	0.165	0.165	0.000	0.000	0.000	0.000
422	A	424	THR	0	-0.001	-0.001	32.868	0.021	0.021	0.000	0.000	0.000	0.000
423	A	425	ILE	0	0.015	0.001	28.003	0.084	0.084	0.000	0.000	0.000	0.000
424	A	426	GLY	0	0.061	0.024	28.182	0.217	0.217	0.000	0.000	0.000	0.000
425	A	427	THR	0	-0.031	-0.025	29.183	0.079	0.079	0.000	0.000	0.000	0.000
426	A	428	LEU	0	-0.031	-0.014	31.894	-0.013	-0.013	0.000	0.000	0.000	0.000
427	A	429	LEU	0	0.041	0.006	25.074	0.075	0.075	0.000	0.000	0.000	0.000
428	A	430	SER	0	-0.056	-0.014	27.642	0.225	0.225	0.000	0.000	0.000	0.000
429	A	431	ALA	0	0.031	0.012	28.926	0.098	0.098	0.000	0.000	0.000	0.000
430	A	432	GLN	0	-0.048	-0.062	27.204	-0.111	-0.111	0.000	0.000	0.000	0.000
431	A	433	LEU	0	-0.003	-0.018	22.801	0.168	0.168	0.000	0.000	0.000	0.000
432	A	434	TYR	0	-0.031	-0.023	26.218	0.270	0.270	0.000	0.000	0.000	0.000
433	A	435	TYR	0	-0.045	-0.071	29.014	0.007	0.007	0.000	0.000	0.000	0.000
434	A	436	HIS	0	-0.019	-0.007	24.440	0.306	0.306	0.000	0.000	0.000	0.000
435	A	437	ILE	0	0.015	0.006	23.851	0.368	0.368	0.000	0.000	0.000	0.000
436	A	438	LYS	1	0.817	0.899	25.501	-9.421	-9.421	0.000	0.000	0.000	0.000
437	A	439	LYS	1	0.831	0.913	24.204	-13.105	-13.105	0.000	0.000	0.000	0.000
438	A	440	ASP	-1	-0.835	-0.892	21.989	14.395	14.395	0.000	0.000	0.000	0.000
439	A	441	ILE	0	-0.056	-0.030	23.034	0.311	0.311	0.000	0.000	0.000	0.000
440	A	442	PRO	0	0.006	0.003	26.851	-0.286	-0.286	0.000	0.000	0.000	0.000
441	A	443	ASP	-1	-0.856	-0.915	29.552	10.668	10.668	0.000	0.000	0.000	0.000
442	A	444	PHE	0	0.031	0.009	27.477	-0.010	-0.010	0.000	0.000	0.000	0.000
443	A	445	GLU	-1	-0.767	-0.886	30.496	9.570	9.570	0.000	0.000	0.000	0.000
444	A	446	GLU	-1	-0.826	-0.909	33.889	8.890	8.890	0.000	0.000	0.000	0.000
445	A	447	LYS	1	0.749	0.848	26.972	-11.403	-11.403	0.000	0.000	0.000	0.000
446	A	448	VAL	0	-0.009	-0.004	30.683	0.087	0.087	0.000	0.000	0.000	0.000
447	A	449	ALA	0	-0.002	0.003	32.332	-0.081	-0.081	0.000	0.000	0.000	0.000
448	A	450	LYS	1	0.809	0.904	33.201	-9.650	-9.650	0.000	0.000	0.000	0.000
449	A	451	ALA	0	-0.010	-0.007	31.656	0.061	0.061	0.000	0.000	0.000	0.000
450	A	452	GLU	-1	-0.872	-0.911	28.439	11.244	11.244	0.000	0.000	0.000	0.000
451	A	453	PHE	0	0.036	-0.009	26.512	0.342	0.342	0.000	0.000	0.000	0.000
452	A	454	ASP	-1	-0.853	-0.902	22.436	14.500	14.500	0.000	0.000	0.000	0.000
453	A	455	PRO	0	-0.011	-0.009	21.638	0.857	0.857	0.000	0.000	0.000	0.000
454	A	456	ILE	0	0.024	0.017	21.861	0.515	0.515	0.000	0.000	0.000	0.000
455	A	457	LYS	1	0.810	0.883	20.937	-13.859	-13.859	0.000	0.000	0.000	0.000
456	A	458	ALA	0	0.008	0.011	17.706	0.848	0.848	0.000	0.000	0.000	0.000
457	A	459	TRP	0	-0.032	-0.028	17.168	1.313	1.313	0.000	0.000	0.000	0.000
458	A	460	LEU	0	0.020	0.008	18.304	0.599	0.599	0.000	0.000	0.000	0.000
459	A	461	ARG	1	0.837	0.929	13.129	-23.269	-23.269	0.000	0.000	0.000	0.000
460	A	462	GLU	-1	-0.845	-0.913	11.559	29.233	29.233	0.000	0.000	0.000	0.000
461	A	463	LYS	1	0.805	0.929	14.249	-15.846	-15.846	0.000	0.000	0.000	0.000
462	A	464	ILE	0	-0.022	-0.015	16.590	-0.035	-0.035	0.000	0.000	0.000	0.000
463	A	465	HIS	0	-0.018	-0.016	15.407	1.433	1.433	0.000	0.000	0.000	0.000
464	A	466	ARG	1	0.852	0.920	6.388	-36.170	-36.170	0.000	0.000	0.000	0.000
465	A	467	TRP	0	-0.047	-0.048	8.138	4.540	4.540	0.000	0.000	0.000	0.000
466	A	468	GLY	0	-0.001	0.017	12.116	-0.416	-0.416	0.000	0.000	0.000	0.000
467	A	469	SER	0	0.028	0.010	14.220	-1.863	-1.863	0.000	0.000	0.000	0.000
468	A	470	ILE	0	-0.044	-0.023	9.371	-0.592	-0.592	0.000	0.000	0.000	0.000
469	A	471	TYR	0	-0.010	-0.014	10.822	-0.807	-0.807	0.000	0.000	0.000	0.000
470	A	472	PRO	0	0.068	0.035	16.085	-0.259	-0.259	0.000	0.000	0.000	0.000
471	A	473	PRO	0	0.030	0.029	19.780	0.401	0.401	0.000	0.000	0.000	0.000
472	A	474	LYS	1	0.835	0.888	21.662	-11.059	-11.059	0.000	0.000	0.000	0.000
473	A	475	GLU	-1	-0.848	-0.920	16.673	18.417	18.417	0.000	0.000	0.000	0.000
474	A	476	LEU	0	0.010	-0.002	15.519	0.506	0.506	0.000	0.000	0.000	0.000
475	A	477	LEU	0	0.016	0.002	18.072	0.234	0.234	0.000	0.000	0.000	0.000
476	A	478	LYS	1	0.804	0.895	20.541	-13.067	-13.067	0.000	0.000	0.000	0.000
477	A	479	LYS	1	0.803	0.902	13.830	-20.614	-20.614	0.000	0.000	0.000	0.000
478	A	480	ALA	0	-0.003	0.018	17.318	0.310	0.310	0.000	0.000	0.000	0.000
479	A	481	ILE	0	-0.049	-0.037	18.279	-0.283	-0.283	0.000	0.000	0.000	0.000
480	A	482	GLY	0	-0.001	0.015	21.391	-0.511	-0.511	0.000	0.000	0.000	0.000
481	A	483	GLU	-1	-0.815	-0.861	22.806	10.868	10.868	0.000	0.000	0.000	0.000
482	A	484	ASP	-1	-0.829	-0.907	24.578	12.592	12.592	0.000	0.000	0.000	0.000
483	A	485	MET	0	-0.001	0.024	26.913	-0.133	-0.133	0.000	0.000	0.000	0.000
484	A	486	ASP	-1	-0.868	-0.942	28.690	9.041	9.041	0.000	0.000	0.000	0.000
485	A	487	ALA	0	0.078	0.043	31.955	0.095	0.095	0.000	0.000	0.000	0.000
486	A	488	GLU	-1	-0.812	-0.891	34.752	8.013	8.013	0.000	0.000	0.000	0.000
487	A	489	TYR	0	-0.056	-0.050	29.483	-0.267	-0.267	0.000	0.000	0.000	0.000
488	A	490	PHE	0	0.046	0.015	33.768	-0.072	-0.072	0.000	0.000	0.000	0.000
489	A	491	VAL	0	-0.018	-0.004	35.437	-0.212	-0.212	0.000	0.000	0.000	0.000
490	A	492	ARG	1	0.817	0.927	32.625	-9.641	-9.641	0.000	0.000	0.000	0.000
491	A	493	TRP	0	0.050	0.029	34.895	-0.193	-0.193	0.000	0.000	0.000	0.000
492	A	494	VAL	0	0.037	0.008	37.000	-0.156	-0.156	0.000	0.000	0.000	0.000
493	A	495	LYS	1	0.909	0.957	40.128	-7.597	-7.597	0.000	0.000	0.000	0.000
494	A	496	GLU	-1	-0.865	-0.890	36.695	8.795	8.795	0.000	0.000	0.000	0.000
495	A	497	LYS	1	0.830	0.934	38.016	-8.442	-8.442	0.000	0.000	0.000	0.000
496	A	498	TYR	0	-0.020	-0.026	41.050	-0.026	-0.026	0.000	0.000	0.000	0.000
497	A	499	LEU	0	-0.079	-0.031	44.877	-0.160	-0.160	0.000	0.000	0.000	0.000

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