FMO DATABASE

FMODB ID: 764LK

Calculation Name: 1A6D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A6D

Chain ID: A

ChEMBL ID:

UniProt ID: P48424

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	503
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8671504.494447
FMO2-HF: Nuclear repulsion	8482002.516906
FMO2-HF: Total energy	-189501.97754
FMO2-MP2: Total energy	-190055.605102

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:17:ARG)

Summations of interaction energy for fragment #1(A:17:ARG)

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.
-210.561	-217.922	55.166	-23.561	-24.243	-0.198

Interaction energy analysis for fragmet #1(A:17:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.811 / q_NPA : 0.880

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	19	GLN	0	-0.041	-0.031	1.923	-4.049	-2.467	5.844	-3.008	-4.418	-0.008
4	A	20	GLY	0	0.052	0.031	3.875	8.687	8.908	0.003	-0.075	-0.149	0.000
5	A	21	LYS	1	0.915	0.945	7.201	21.332	21.332	0.000	0.000	0.000	0.000
6	A	22	ASN	0	-0.065	-0.039	6.294	-2.162	-2.162	0.000	0.000	0.000	0.000
7	A	23	ALA	0	0.041	0.027	5.642	1.731	1.731	0.000	0.000	0.000	0.000
8	A	24	GLN	0	0.002	-0.008	7.714	3.484	3.484	0.000	0.000	0.000	0.000
9	A	25	ARG	1	0.788	0.873	10.946	19.703	19.703	0.000	0.000	0.000	0.000
10	A	26	ASN	0	-0.037	-0.023	7.739	3.983	3.983	0.000	0.000	0.000	0.000
11	A	27	ASN	0	0.079	0.047	8.807	1.812	1.812	0.000	0.000	0.000	0.000
12	A	28	ILE	0	-0.003	0.000	11.701	1.562	1.562	0.000	0.000	0.000	0.000
13	A	29	GLU	-1	-0.855	-0.922	13.894	-15.044	-15.044	0.000	0.000	0.000	0.000
14	A	30	ALA	0	-0.030	-0.003	12.439	1.153	1.153	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.006	-0.003	14.575	1.123	1.123	0.000	0.000	0.000	0.000
16	A	32	LYS	1	0.885	0.934	17.178	14.174	14.174	0.000	0.000	0.000	0.000
17	A	33	ALA	0	-0.017	-0.006	17.241	0.856	0.856	0.000	0.000	0.000	0.000
18	A	34	ILE	0	0.001	-0.005	18.444	0.669	0.669	0.000	0.000	0.000	0.000
19	A	35	ALA	0	0.031	0.012	20.194	0.636	0.636	0.000	0.000	0.000	0.000
20	A	36	ASP	-1	-0.800	-0.896	22.561	-11.311	-11.311	0.000	0.000	0.000	0.000
21	A	37	ALA	0	-0.048	-0.013	22.558	0.527	0.527	0.000	0.000	0.000	0.000
22	A	38	VAL	0	0.014	0.005	24.548	0.411	0.411	0.000	0.000	0.000	0.000
23	A	39	ARG	1	0.894	0.952	26.833	10.898	10.898	0.000	0.000	0.000	0.000
24	A	40	THR	0	0.006	-0.009	28.727	0.127	0.127	0.000	0.000	0.000	0.000
25	A	41	THR	0	-0.051	-0.009	30.526	0.162	0.162	0.000	0.000	0.000	0.000
26	A	42	LEU	0	-0.020	-0.003	31.933	0.208	0.208	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.065	0.034	34.180	0.138	0.138	0.000	0.000	0.000	0.000
28	A	44	PRO	0	-0.019	-0.043	37.924	0.011	0.011	0.000	0.000	0.000	0.000
29	A	45	LYS	1	0.904	0.969	39.769	7.136	7.136	0.000	0.000	0.000	0.000
30	A	46	GLY	0	0.026	0.048	36.173	-0.125	-0.125	0.000	0.000	0.000	0.000
31	A	47	MET	0	-0.041	-0.026	34.017	0.239	0.239	0.000	0.000	0.000	0.000
32	A	48	ASP	-1	-0.864	-0.941	34.285	-8.069	-8.069	0.000	0.000	0.000	0.000
33	A	49	LYS	1	0.820	0.908	27.998	9.823	9.823	0.000	0.000	0.000	0.000
34	A	50	MET	0	-0.020	-0.017	31.197	0.195	0.195	0.000	0.000	0.000	0.000
35	A	51	LEU	0	-0.028	-0.013	26.698	-0.233	-0.233	0.000	0.000	0.000	0.000
36	A	52	VAL	0	0.015	0.000	28.554	0.265	0.265	0.000	0.000	0.000	0.000
37	A	53	ASP	-1	-0.779	-0.876	27.464	-9.475	-9.475	0.000	0.000	0.000	0.000
38	A	54	SER	0	-0.105	-0.052	27.994	0.003	0.003	0.000	0.000	0.000	0.000
39	A	55	ILE	0	-0.040	-0.030	29.866	0.274	0.274	0.000	0.000	0.000	0.000
40	A	56	GLY	0	-0.038	-0.012	32.347	0.216	0.216	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.902	-0.964	32.328	-7.956	-7.956	0.000	0.000	0.000	0.000
42	A	58	ILE	0	0.023	0.016	31.948	-0.205	-0.205	0.000	0.000	0.000	0.000
43	A	59	ILE	0	-0.031	-0.007	30.887	0.263	0.263	0.000	0.000	0.000	0.000
44	A	60	ILE	0	-0.025	-0.009	32.799	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	61	SER	0	-0.051	-0.052	32.623	0.115	0.115	0.000	0.000	0.000	0.000
46	A	62	ASN	0	0.044	0.017	33.441	-0.110	-0.110	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.850	-0.900	32.446	-9.312	-9.312	0.000	0.000	0.000	0.000
48	A	64	GLY	0	0.069	0.037	29.456	-0.166	-0.166	0.000	0.000	0.000	0.000
49	A	65	ALA	0	-0.006	-0.018	27.934	-0.404	-0.404	0.000	0.000	0.000	0.000
50	A	66	THR	0	-0.079	-0.070	27.947	-0.208	-0.208	0.000	0.000	0.000	0.000
51	A	67	ILE	0	-0.004	0.000	26.136	-0.194	-0.194	0.000	0.000	0.000	0.000
52	A	68	LEU	0	-0.009	-0.012	22.575	-0.321	-0.321	0.000	0.000	0.000	0.000
53	A	69	LYS	1	0.828	0.922	23.438	9.450	9.450	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.935	-0.962	24.785	-9.964	-9.964	0.000	0.000	0.000	0.000
55	A	71	MET	0	-0.073	-0.036	20.938	-0.113	-0.113	0.000	0.000	0.000	0.000
56	A	72	ASP	-1	-0.924	-0.939	19.455	-13.266	-13.266	0.000	0.000	0.000	0.000
57	A	73	VAL	0	-0.062	-0.029	15.568	-0.398	-0.398	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.894	-0.941	11.715	-17.621	-17.621	0.000	0.000	0.000	0.000
59	A	75	HIS	0	0.029	-0.004	9.432	0.004	0.004	0.000	0.000	0.000	0.000
60	A	76	PRO	0	0.013	-0.005	7.986	1.089	1.089	0.000	0.000	0.000	0.000
61	A	77	THR	0	0.013	-0.012	10.307	0.818	0.818	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.010	0.012	12.448	1.064	1.064	0.000	0.000	0.000	0.000
63	A	79	LYS	1	0.862	0.915	12.481	18.852	18.852	0.000	0.000	0.000	0.000
64	A	80	MET	0	-0.003	0.005	12.974	0.928	0.928	0.000	0.000	0.000	0.000
65	A	81	ILE	0	0.004	0.010	16.499	0.766	0.766	0.000	0.000	0.000	0.000
66	A	82	VAL	0	0.053	0.030	18.889	0.798	0.798	0.000	0.000	0.000	0.000
67	A	83	GLU	-1	-0.953	-0.962	18.551	-14.007	-14.007	0.000	0.000	0.000	0.000
68	A	84	VAL	0	0.015	0.007	21.428	0.552	0.552	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.092	-0.062	24.025	0.618	0.618	0.000	0.000	0.000	0.000
70	A	86	LYS	1	0.888	0.928	22.162	12.785	12.785	0.000	0.000	0.000	0.000
71	A	87	ALA	0	0.039	0.054	26.347	0.200	0.200	0.000	0.000	0.000	0.000
72	A	88	GLN	0	-0.045	-0.037	27.972	0.280	0.280	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.857	-0.926	30.549	-10.006	-10.006	0.000	0.000	0.000	0.000
74	A	90	THR	0	-0.004	-0.014	28.361	0.161	0.161	0.000	0.000	0.000	0.000
75	A	91	ALA	0	-0.050	-0.014	29.110	0.157	0.157	0.000	0.000	0.000	0.000
76	A	92	VAL	0	-0.034	-0.020	31.040	0.237	0.237	0.000	0.000	0.000	0.000
77	A	93	GLY	0	0.013	0.009	34.675	0.014	0.014	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.818	-0.925	33.431	-8.935	-8.935	0.000	0.000	0.000	0.000
79	A	95	GLY	0	-0.022	0.009	32.232	-0.254	-0.254	0.000	0.000	0.000	0.000
80	A	96	THR	0	0.042	0.011	26.892	-0.336	-0.336	0.000	0.000	0.000	0.000
81	A	97	THR	0	0.025	0.002	27.563	-0.469	-0.469	0.000	0.000	0.000	0.000
82	A	98	THR	0	-0.026	-0.017	28.309	-0.194	-0.194	0.000	0.000	0.000	0.000
83	A	99	ALA	0	0.014	0.008	26.339	-0.236	-0.236	0.000	0.000	0.000	0.000
84	A	100	VAL	0	-0.005	0.013	22.630	-0.498	-0.498	0.000	0.000	0.000	0.000
85	A	101	VAL	0	0.010	0.000	23.636	-0.500	-0.500	0.000	0.000	0.000	0.000
86	A	102	LEU	0	0.014	0.018	25.352	-0.261	-0.261	0.000	0.000	0.000	0.000
87	A	103	SER	0	-0.007	-0.015	21.002	-0.389	-0.389	0.000	0.000	0.000	0.000
88	A	104	GLY	0	0.013	0.014	20.752	-0.659	-0.659	0.000	0.000	0.000	0.000
89	A	105	GLU	-1	-0.795	-0.872	21.771	-12.191	-12.191	0.000	0.000	0.000	0.000
90	A	106	LEU	0	-0.007	0.003	23.050	-0.143	-0.143	0.000	0.000	0.000	0.000
91	A	107	LEU	0	0.001	0.004	16.765	-0.406	-0.406	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.858	0.925	19.714	12.004	12.004	0.000	0.000	0.000	0.000
93	A	109	GLN	0	-0.095	-0.074	21.541	-0.135	-0.135	0.000	0.000	0.000	0.000
94	A	110	ALA	0	0.013	0.017	19.397	0.084	0.084	0.000	0.000	0.000	0.000
95	A	111	GLU	-1	-0.829	-0.905	17.072	-17.953	-17.953	0.000	0.000	0.000	0.000
96	A	112	THR	0	-0.014	-0.002	19.191	0.099	0.099	0.000	0.000	0.000	0.000
97	A	113	LEU	0	0.000	-0.002	21.400	0.092	0.092	0.000	0.000	0.000	0.000
98	A	114	LEU	0	-0.027	-0.016	14.819	-0.074	-0.074	0.000	0.000	0.000	0.000
99	A	115	ASP	-1	-0.891	-0.942	17.830	-17.749	-17.749	0.000	0.000	0.000	0.000
100	A	116	GLN	0	-0.088	-0.042	19.465	0.243	0.243	0.000	0.000	0.000	0.000
101	A	117	GLY	0	-0.009	0.008	18.681	0.399	0.399	0.000	0.000	0.000	0.000
102	A	118	VAL	0	-0.099	-0.042	19.536	0.062	0.062	0.000	0.000	0.000	0.000
103	A	119	HIS	0	0.080	0.054	14.024	-0.136	-0.136	0.000	0.000	0.000	0.000
104	A	120	PRO	0	0.104	0.040	13.386	1.016	1.016	0.000	0.000	0.000	0.000
105	A	121	THR	0	-0.029	-0.018	16.074	0.825	0.825	0.000	0.000	0.000	0.000
106	A	122	VAL	0	0.000	0.004	18.450	0.705	0.705	0.000	0.000	0.000	0.000
107	A	123	ILE	0	-0.008	0.004	18.544	0.722	0.722	0.000	0.000	0.000	0.000
108	A	124	SER	0	-0.012	-0.022	18.721	0.353	0.353	0.000	0.000	0.000	0.000
109	A	125	ASN	0	-0.043	-0.019	21.370	0.295	0.295	0.000	0.000	0.000	0.000
110	A	126	GLY	0	0.033	0.010	24.213	0.582	0.582	0.000	0.000	0.000	0.000
111	A	127	TYR	0	-0.038	-0.046	22.044	0.632	0.632	0.000	0.000	0.000	0.000
112	A	128	ARG	1	0.787	0.878	25.226	12.061	12.061	0.000	0.000	0.000	0.000
113	A	129	LEU	0	-0.008	-0.010	27.072	0.455	0.455	0.000	0.000	0.000	0.000
114	A	130	ALA	0	0.019	0.010	29.166	0.405	0.405	0.000	0.000	0.000	0.000
115	A	131	VAL	0	0.043	0.019	28.406	0.411	0.411	0.000	0.000	0.000	0.000
116	A	132	ASN	0	-0.030	-0.006	30.223	0.304	0.304	0.000	0.000	0.000	0.000
117	A	133	GLU	-1	-0.821	-0.886	32.810	-8.415	-8.415	0.000	0.000	0.000	0.000
118	A	134	ALA	0	0.020	0.011	33.625	0.298	0.298	0.000	0.000	0.000	0.000
119	A	135	ARG	1	0.838	0.902	31.418	10.242	10.242	0.000	0.000	0.000	0.000
120	A	136	LYS	1	0.833	0.916	35.062	9.262	9.262	0.000	0.000	0.000	0.000
121	A	137	ILE	0	0.052	0.020	37.628	0.215	0.215	0.000	0.000	0.000	0.000
122	A	138	ILE	0	0.002	-0.003	36.401	0.201	0.201	0.000	0.000	0.000	0.000
123	A	139	ASP	-1	-0.866	-0.927	40.571	-7.540	-7.540	0.000	0.000	0.000	0.000
124	A	140	GLU	-1	-0.925	-0.937	42.489	-7.125	-7.125	0.000	0.000	0.000	0.000
125	A	141	ILE	0	-0.023	-0.023	41.799	0.171	0.171	0.000	0.000	0.000	0.000
126	A	142	ALA	0	-0.039	-0.004	43.258	0.089	0.089	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.777	-0.875	45.052	-6.187	-6.187	0.000	0.000	0.000	0.000
128	A	144	LYS	1	0.842	0.918	47.815	6.453	6.453	0.000	0.000	0.000	0.000
129	A	145	SER	0	-0.014	-0.034	50.081	0.158	0.158	0.000	0.000	0.000	0.000
130	A	146	THR	0	0.012	0.006	50.375	-0.111	-0.111	0.000	0.000	0.000	0.000
131	A	147	ASP	-1	-0.891	-0.934	52.440	-5.632	-5.632	0.000	0.000	0.000	0.000
132	A	148	ASP	-1	-0.770	-0.887	53.026	-5.866	-5.866	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.012	-0.002	53.255	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	150	THR	0	-0.037	-0.031	49.924	-0.099	-0.099	0.000	0.000	0.000	0.000
135	A	151	LEU	0	-0.007	0.008	48.679	-0.139	-0.139	0.000	0.000	0.000	0.000
136	A	152	ARG	1	0.844	0.881	48.590	5.690	5.690	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.911	0.987	49.043	6.093	6.093	0.000	0.000	0.000	0.000
138	A	154	ILE	0	-0.001	0.027	43.548	-0.115	-0.115	0.000	0.000	0.000	0.000
139	A	155	ALA	0	-0.004	-0.006	44.516	-0.143	-0.143	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.019	-0.018	45.173	-0.097	-0.097	0.000	0.000	0.000	0.000
141	A	157	THR	0	-0.004	-0.007	41.970	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.032	-0.010	40.871	-0.160	-0.160	0.000	0.000	0.000	0.000
143	A	159	LEU	0	-0.071	-0.044	40.831	-0.125	-0.125	0.000	0.000	0.000	0.000
144	A	160	SER	0	-0.046	-0.030	42.064	0.054	0.054	0.000	0.000	0.000	0.000
145	A	161	GLY	0	0.031	0.038	39.524	0.110	0.110	0.000	0.000	0.000	0.000
146	A	162	LYS	1	0.845	0.936	36.806	7.895	7.895	0.000	0.000	0.000	0.000
147	A	163	ASN	0	-0.005	0.006	40.814	0.287	0.287	0.000	0.000	0.000	0.000
148	A	164	THR	0	-0.013	-0.052	42.712	0.019	0.019	0.000	0.000	0.000	0.000
149	A	165	GLY	0	-0.018	0.007	45.615	0.151	0.151	0.000	0.000	0.000	0.000
150	A	166	LEU	0	0.031	-0.003	48.356	-0.044	-0.044	0.000	0.000	0.000	0.000
151	A	167	SER	0	-0.033	-0.032	50.719	0.027	0.027	0.000	0.000	0.000	0.000
152	A	168	ASN	0	0.097	0.071	45.706	0.033	0.033	0.000	0.000	0.000	0.000
153	A	169	ASP	-1	-0.820	-0.889	49.710	-5.920	-5.920	0.000	0.000	0.000	0.000
154	A	170	PHE	0	-0.016	-0.007	52.492	0.036	0.036	0.000	0.000	0.000	0.000
155	A	171	LEU	0	0.008	-0.005	47.244	0.012	0.012	0.000	0.000	0.000	0.000
156	A	172	ALA	0	-0.007	-0.006	49.033	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	173	ASP	-1	-0.826	-0.908	50.008	-5.706	-5.706	0.000	0.000	0.000	0.000
158	A	174	LEU	0	-0.073	-0.025	51.173	0.049	0.049	0.000	0.000	0.000	0.000
159	A	175	VAL	0	0.001	0.010	46.440	0.007	0.007	0.000	0.000	0.000	0.000
160	A	176	VAL	0	0.031	0.022	49.530	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	177	LYS	1	0.915	0.975	51.486	5.450	5.450	0.000	0.000	0.000	0.000
162	A	178	ALA	0	-0.012	-0.018	50.160	0.057	0.057	0.000	0.000	0.000	0.000
163	A	179	VAL	0	0.011	-0.002	47.407	0.009	0.009	0.000	0.000	0.000	0.000
164	A	180	ASN	0	-0.045	-0.045	50.250	-0.098	-0.098	0.000	0.000	0.000	0.000
165	A	181	ALA	0	-0.044	-0.001	53.574	0.093	0.093	0.000	0.000	0.000	0.000
166	A	182	VAL	0	-0.019	-0.029	49.256	0.074	0.074	0.000	0.000	0.000	0.000
167	A	183	ALA	0	-0.020	0.012	50.826	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	184	GLU	-1	-0.870	-0.916	50.599	-6.092	-6.092	0.000	0.000	0.000	0.000
169	A	185	VAL	0	0.015	0.021	52.063	-0.103	-0.103	0.000	0.000	0.000	0.000
170	A	186	ARG	1	0.832	0.893	48.067	6.500	6.500	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.858	-0.951	52.971	-5.947	-5.947	0.000	0.000	0.000	0.000
172	A	188	GLY	0	0.028	0.032	53.169	-0.104	-0.104	0.000	0.000	0.000	0.000
173	A	189	LYS	1	0.848	0.913	49.077	6.356	6.356	0.000	0.000	0.000	0.000
174	A	190	THR	0	-0.018	-0.008	50.166	0.100	0.100	0.000	0.000	0.000	0.000
175	A	191	ILE	0	-0.012	0.002	46.203	-0.135	-0.135	0.000	0.000	0.000	0.000
176	A	192	VAL	0	-0.018	-0.003	45.911	0.180	0.180	0.000	0.000	0.000	0.000
177	A	193	ASP	-1	-0.832	-0.893	44.935	-7.016	-7.016	0.000	0.000	0.000	0.000
178	A	194	THR	0	0.105	0.027	42.415	0.088	0.088	0.000	0.000	0.000	0.000
179	A	195	ALA	0	-0.051	-0.002	43.340	0.046	0.046	0.000	0.000	0.000	0.000
180	A	196	ASN	0	-0.073	-0.044	44.862	0.166	0.166	0.000	0.000	0.000	0.000
181	A	197	ILE	0	-0.017	-0.002	46.798	0.165	0.165	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.732	0.856	46.425	6.137	6.137	0.000	0.000	0.000	0.000
183	A	199	VAL	0	0.012	0.008	44.673	0.140	0.140	0.000	0.000	0.000	0.000
184	A	200	ASP	-1	-0.837	-0.904	45.596	-6.508	-6.508	0.000	0.000	0.000	0.000
185	A	201	LYS	1	0.915	0.979	41.692	7.070	7.070	0.000	0.000	0.000	0.000
186	A	202	LYS	1	0.786	0.852	47.425	6.061	6.061	0.000	0.000	0.000	0.000
187	A	203	ASN	0	0.000	-0.021	45.604	0.031	0.031	0.000	0.000	0.000	0.000
188	A	204	GLY	0	0.001	0.035	49.371	0.048	0.048	0.000	0.000	0.000	0.000
189	A	205	GLY	0	0.056	-0.003	51.839	-0.092	-0.092	0.000	0.000	0.000	0.000
190	A	206	SER	0	0.010	0.002	52.818	0.041	0.041	0.000	0.000	0.000	0.000
191	A	207	VAL	0	0.069	0.066	49.172	0.002	0.002	0.000	0.000	0.000	0.000
192	A	208	ASN	0	-0.011	-0.004	51.727	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	209	ASP	-1	-0.818	-0.892	54.462	-5.314	-5.314	0.000	0.000	0.000	0.000
194	A	210	THR	0	-0.062	-0.038	50.518	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	211	GLN	0	-0.058	-0.025	53.130	0.136	0.136	0.000	0.000	0.000	0.000
196	A	212	PHE	0	0.028	0.008	53.539	-0.109	-0.109	0.000	0.000	0.000	0.000
197	A	213	ILE	0	-0.034	-0.024	54.363	0.123	0.123	0.000	0.000	0.000	0.000
198	A	214	SER	0	0.037	0.015	55.554	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	215	GLY	0	0.061	0.005	55.984	0.117	0.117	0.000	0.000	0.000	0.000
200	A	216	ILE	0	-0.040	0.009	51.417	-0.115	-0.115	0.000	0.000	0.000	0.000
201	A	217	VAL	0	0.042	0.034	51.348	0.107	0.107	0.000	0.000	0.000	0.000
202	A	218	ILE	0	0.016	-0.010	51.330	-0.161	-0.161	0.000	0.000	0.000	0.000
203	A	219	ASP	-1	-0.809	-0.866	48.925	-5.954	-5.954	0.000	0.000	0.000	0.000
204	A	220	LYS	1	0.802	0.870	49.819	5.942	5.942	0.000	0.000	0.000	0.000
205	A	221	GLU	-1	-0.870	-0.911	53.633	-5.159	-5.159	0.000	0.000	0.000	0.000
206	A	222	LYS	1	0.760	0.882	57.028	4.755	4.755	0.000	0.000	0.000	0.000
207	A	223	VAL	0	-0.069	-0.056	57.475	0.004	0.004	0.000	0.000	0.000	0.000
208	A	224	HIS	0	0.021	0.002	59.762	0.096	0.096	0.000	0.000	0.000	0.000
209	A	225	SER	0	0.078	0.030	63.297	0.030	0.030	0.000	0.000	0.000	0.000
210	A	226	LYS	1	0.909	0.947	65.485	4.373	4.373	0.000	0.000	0.000	0.000
211	A	227	MET	0	-0.022	0.043	63.314	0.018	0.018	0.000	0.000	0.000	0.000
212	A	228	PRO	0	0.052	0.016	66.756	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	229	ASP	-1	-0.812	-0.902	65.265	-4.770	-4.770	0.000	0.000	0.000	0.000
214	A	230	VAL	0	-0.032	-0.025	64.919	-0.064	-0.064	0.000	0.000	0.000	0.000
215	A	231	VAL	0	-0.018	0.000	65.502	0.077	0.077	0.000	0.000	0.000	0.000
216	A	232	LYS	1	0.935	0.964	66.392	4.478	4.478	0.000	0.000	0.000	0.000
217	A	233	ASN	0	-0.042	-0.031	68.139	0.005	0.005	0.000	0.000	0.000	0.000
218	A	234	ALA	0	-0.011	0.001	64.150	0.041	0.041	0.000	0.000	0.000	0.000
219	A	235	LYS	1	0.920	0.976	64.985	4.583	4.583	0.000	0.000	0.000	0.000
220	A	236	ILE	0	0.008	-0.010	58.809	0.011	0.011	0.000	0.000	0.000	0.000
221	A	237	ALA	0	0.047	0.027	60.522	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	238	LEU	0	-0.018	0.001	53.996	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	239	ILE	0	-0.005	-0.009	56.022	0.004	0.004	0.000	0.000	0.000	0.000
224	A	240	ASP	-1	-0.776	-0.911	50.052	-6.289	-6.289	0.000	0.000	0.000	0.000
225	A	241	SER	0	-0.039	-0.023	51.876	-0.103	-0.103	0.000	0.000	0.000	0.000
226	A	242	ALA	0	-0.020	-0.013	53.432	0.015	0.015	0.000	0.000	0.000	0.000
227	A	243	LEU	0	0.018	0.009	55.169	0.061	0.061	0.000	0.000	0.000	0.000
228	A	244	GLU	-1	-0.903	-0.984	54.703	-5.575	-5.575	0.000	0.000	0.000	0.000
229	A	245	ILE	0	0.028	0.020	58.838	0.005	0.005	0.000	0.000	0.000	0.000
230	A	246	LYS	1	0.841	0.915	55.400	5.482	5.482	0.000	0.000	0.000	0.000
231	A	247	LYS	1	0.912	0.950	56.540	5.465	5.465	0.000	0.000	0.000	0.000
232	A	248	THR	0	-0.030	-0.026	56.743	-0.048	-0.048	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.819	-0.893	53.023	-5.707	-5.707	0.000	0.000	0.000	0.000
234	A	250	ILE	0	-0.011	0.004	54.506	-0.069	-0.069	0.000	0.000	0.000	0.000
235	A	251	GLU	-1	-0.846	-0.939	55.657	-5.277	-5.277	0.000	0.000	0.000	0.000
236	A	252	ALA	0	0.002	0.012	57.470	0.081	0.081	0.000	0.000	0.000	0.000
237	A	253	LYS	1	0.887	0.948	59.256	5.118	5.118	0.000	0.000	0.000	0.000
238	A	254	VAL	0	0.027	0.023	63.164	0.048	0.048	0.000	0.000	0.000	0.000
239	A	255	GLN	0	-0.016	-0.015	66.539	-0.070	-0.070	0.000	0.000	0.000	0.000
240	A	256	ILE	0	0.003	0.007	69.402	0.045	0.045	0.000	0.000	0.000	0.000
241	A	257	SER	0	0.004	-0.008	72.469	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	258	ASP	-1	-0.827	-0.911	75.648	-3.908	-3.908	0.000	0.000	0.000	0.000
243	A	259	PRO	0	0.031	0.002	76.561	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	260	SER	0	-0.006	0.000	76.818	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	261	LYS	1	0.807	0.887	74.295	4.010	4.010	0.000	0.000	0.000	0.000
246	A	262	ILE	0	0.033	0.020	71.229	-0.048	-0.048	0.000	0.000	0.000	0.000
247	A	263	GLN	0	0.030	0.028	72.202	-0.085	-0.085	0.000	0.000	0.000	0.000
248	A	264	ASP	-1	-0.793	-0.882	73.351	-4.126	-4.126	0.000	0.000	0.000	0.000
249	A	265	PHE	0	-0.011	-0.020	68.819	-0.037	-0.037	0.000	0.000	0.000	0.000
250	A	266	LEU	0	0.062	0.033	68.484	-0.053	-0.053	0.000	0.000	0.000	0.000
251	A	267	ASN	0	-0.105	-0.065	69.846	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	268	GLN	0	-0.026	-0.007	65.931	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	269	GLU	-1	-0.874	-0.918	64.440	-4.834	-4.834	0.000	0.000	0.000	0.000
254	A	270	THR	0	-0.005	-0.004	67.109	-0.030	-0.030	0.000	0.000	0.000	0.000
255	A	271	ASN	0	0.005	-0.021	69.110	0.002	0.002	0.000	0.000	0.000	0.000
256	A	272	THR	0	0.005	-0.001	64.491	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	273	PHE	0	0.049	0.009	61.454	-0.030	-0.030	0.000	0.000	0.000	0.000
258	A	274	LYS	1	0.841	0.931	66.243	4.255	4.255	0.000	0.000	0.000	0.000
259	A	275	GLN	0	0.025	0.011	68.327	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	276	MET	0	-0.053	-0.001	60.431	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	277	VAL	0	0.025	0.002	65.509	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	278	GLU	-1	-0.872	-0.913	67.100	-4.358	-4.358	0.000	0.000	0.000	0.000
263	A	279	LYS	1	0.808	0.872	65.582	4.781	4.781	0.000	0.000	0.000	0.000
264	A	280	ILE	0	0.016	0.011	62.448	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	281	LYS	1	0.855	0.939	66.100	4.262	4.262	0.000	0.000	0.000	0.000
266	A	282	LYS	1	0.833	0.904	69.484	4.432	4.432	0.000	0.000	0.000	0.000
267	A	283	SER	0	-0.033	0.006	66.208	0.016	0.016	0.000	0.000	0.000	0.000
268	A	284	GLY	0	-0.014	-0.032	68.267	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	285	ALA	0	-0.034	-0.009	64.187	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	286	ASN	0	0.042	0.014	65.795	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	287	VAL	0	0.012	0.005	60.639	0.002	0.002	0.000	0.000	0.000	0.000
272	A	288	VAL	0	-0.005	-0.004	59.366	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	289	LEU	0	0.012	0.017	55.121	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	290	CYS	0	-0.008	0.029	55.165	-0.056	-0.056	0.000	0.000	0.000	0.000
275	A	291	GLN	0	0.053	0.012	48.233	-0.047	-0.047	0.000	0.000	0.000	0.000
276	A	292	LYS	1	0.886	0.934	47.952	6.183	6.183	0.000	0.000	0.000	0.000
277	A	293	GLY	0	-0.020	-0.005	51.975	0.044	0.044	0.000	0.000	0.000	0.000
278	A	294	ILE	0	0.027	0.006	54.266	0.021	0.021	0.000	0.000	0.000	0.000
279	A	295	ASP	-1	-0.733	-0.871	58.017	-5.032	-5.032	0.000	0.000	0.000	0.000
280	A	296	ASP	-1	-0.837	-0.931	60.011	-5.039	-5.039	0.000	0.000	0.000	0.000
281	A	297	VAL	0	-0.026	-0.011	62.406	0.094	0.094	0.000	0.000	0.000	0.000
282	A	298	ALA	0	0.003	0.001	62.173	0.074	0.074	0.000	0.000	0.000	0.000
283	A	299	GLN	0	-0.061	-0.043	59.996	0.055	0.055	0.000	0.000	0.000	0.000
284	A	300	HIS	0	-0.009	0.006	63.842	0.128	0.128	0.000	0.000	0.000	0.000
285	A	301	TYR	0	0.000	-0.025	67.364	0.109	0.109	0.000	0.000	0.000	0.000
286	A	302	LEU	0	0.019	0.018	62.602	0.040	0.040	0.000	0.000	0.000	0.000
287	A	303	ALA	0	0.002	-0.002	66.730	0.033	0.033	0.000	0.000	0.000	0.000
288	A	304	LYS	1	0.819	0.923	68.187	4.304	4.304	0.000	0.000	0.000	0.000
289	A	305	GLU	-1	-0.845	-0.929	69.851	-4.214	-4.214	0.000	0.000	0.000	0.000
290	A	306	GLY	0	-0.004	0.010	70.233	0.021	0.021	0.000	0.000	0.000	0.000
291	A	307	ILE	0	-0.056	-0.017	64.365	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	308	TYR	0	-0.024	-0.020	59.565	0.012	0.012	0.000	0.000	0.000	0.000
293	A	309	ALA	0	0.000	-0.024	60.445	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	310	VAL	0	0.045	0.033	54.760	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	311	ARG	1	0.895	0.960	54.156	5.362	5.362	0.000	0.000	0.000	0.000
296	A	312	ARG	1	0.870	0.929	49.685	5.805	5.805	0.000	0.000	0.000	0.000
297	A	313	VAL	0	0.015	0.019	49.684	-0.102	-0.102	0.000	0.000	0.000	0.000
298	A	314	LYS	1	0.925	0.940	43.580	6.687	6.687	0.000	0.000	0.000	0.000
299	A	315	LYS	1	0.922	0.975	44.311	6.517	6.517	0.000	0.000	0.000	0.000
300	A	316	SER	0	0.061	0.029	42.638	0.052	0.052	0.000	0.000	0.000	0.000
301	A	317	ASP	-1	-0.808	-0.902	45.221	-6.418	-6.418	0.000	0.000	0.000	0.000
302	A	318	MET	0	-0.050	-0.016	48.659	0.130	0.130	0.000	0.000	0.000	0.000
303	A	319	GLU	-1	-0.871	-0.949	44.944	-6.749	-6.749	0.000	0.000	0.000	0.000
304	A	320	LYS	1	0.881	0.930	44.507	6.837	6.837	0.000	0.000	0.000	0.000
305	A	321	LEU	0	0.038	0.017	49.892	0.106	0.106	0.000	0.000	0.000	0.000
306	A	322	ALA	0	-0.017	0.013	52.048	0.132	0.132	0.000	0.000	0.000	0.000
307	A	323	LYS	1	0.898	0.959	49.620	6.363	6.363	0.000	0.000	0.000	0.000
308	A	324	ALA	0	0.003	-0.012	52.967	0.090	0.090	0.000	0.000	0.000	0.000
309	A	325	THR	0	-0.016	-0.022	55.304	0.119	0.119	0.000	0.000	0.000	0.000
310	A	326	GLY	0	0.028	0.027	56.911	0.117	0.117	0.000	0.000	0.000	0.000
311	A	327	ALA	0	-0.001	0.013	57.011	0.058	0.058	0.000	0.000	0.000	0.000
312	A	328	LYS	1	0.834	0.912	55.845	5.213	5.213	0.000	0.000	0.000	0.000
313	A	329	ILE	0	-0.008	-0.005	50.494	0.060	0.060	0.000	0.000	0.000	0.000
314	A	330	VAL	0	0.033	0.027	54.514	-0.049	-0.049	0.000	0.000	0.000	0.000
315	A	331	THR	0	-0.026	-0.019	53.216	-0.067	-0.067	0.000	0.000	0.000	0.000
316	A	332	ASP	-1	-0.829	-0.911	55.579	-5.202	-5.202	0.000	0.000	0.000	0.000
317	A	333	LEU	0	0.002	-0.009	58.770	0.050	0.050	0.000	0.000	0.000	0.000
318	A	334	ASP	-1	-0.833	-0.898	61.629	-4.745	-4.745	0.000	0.000	0.000	0.000
319	A	335	ASP	-1	-0.937	-0.953	60.069	-5.138	-5.138	0.000	0.000	0.000	0.000
320	A	336	LEU	0	-0.055	-0.028	61.110	-0.057	-0.057	0.000	0.000	0.000	0.000
321	A	337	THR	0	0.029	0.008	63.233	0.108	0.108	0.000	0.000	0.000	0.000
322	A	338	PRO	0	0.017	-0.024	64.564	-0.058	-0.058	0.000	0.000	0.000	0.000
323	A	339	SER	0	-0.021	-0.003	64.269	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	340	VAL	0	-0.050	-0.025	59.831	-0.059	-0.059	0.000	0.000	0.000	0.000
325	A	341	LEU	0	-0.029	0.010	60.222	-0.080	-0.080	0.000	0.000	0.000	0.000
326	A	342	GLY	0	0.005	0.002	60.063	0.000	0.000	0.000	0.000	0.000	0.000
327	A	343	GLU	-1	-0.916	-0.955	61.018	-4.722	-4.722	0.000	0.000	0.000	0.000
328	A	344	ALA	0	0.009	-0.009	61.026	-0.097	-0.097	0.000	0.000	0.000	0.000
329	A	345	GLU	-1	-0.930	-0.937	63.071	-4.714	-4.714	0.000	0.000	0.000	0.000
330	A	346	THR	0	-0.006	-0.013	64.059	0.125	0.125	0.000	0.000	0.000	0.000
331	A	347	VAL	0	-0.012	0.013	60.548	-0.104	-0.104	0.000	0.000	0.000	0.000
332	A	348	GLU	-1	-0.851	-0.910	61.697	-4.780	-4.780	0.000	0.000	0.000	0.000
333	A	349	GLU	-1	-0.733	-0.844	59.546	-5.153	-5.153	0.000	0.000	0.000	0.000
334	A	350	ARG	1	0.829	0.898	59.378	5.138	5.138	0.000	0.000	0.000	0.000
335	A	351	LYS	1	0.854	0.931	57.960	5.111	5.111	0.000	0.000	0.000	0.000
336	A	352	ILE	0	-0.044	-0.005	54.262	0.031	0.031	0.000	0.000	0.000	0.000
337	A	353	GLY	0	-0.013	-0.015	54.322	-0.100	-0.100	0.000	0.000	0.000	0.000
338	A	354	ASP	-1	-0.854	-0.960	54.130	-5.221	-5.221	0.000	0.000	0.000	0.000
339	A	355	ASP	-1	-0.825	-0.885	51.340	-5.807	-5.807	0.000	0.000	0.000	0.000
340	A	356	ARG	1	0.854	0.915	54.902	5.014	5.014	0.000	0.000	0.000	0.000
341	A	357	MET	0	-0.053	-0.002	51.137	-0.059	-0.059	0.000	0.000	0.000	0.000
342	A	358	THR	0	0.023	0.008	55.649	0.148	0.148	0.000	0.000	0.000	0.000
343	A	359	PHE	0	-0.043	-0.041	56.145	-0.122	-0.122	0.000	0.000	0.000	0.000
344	A	360	VAL	0	0.000	0.007	57.032	0.110	0.110	0.000	0.000	0.000	0.000
345	A	361	MET	0	-0.005	-0.023	58.117	-0.064	-0.064	0.000	0.000	0.000	0.000
346	A	362	GLY	0	0.089	0.051	60.673	0.069	0.069	0.000	0.000	0.000	0.000
347	A	363	CYS	0	-0.091	-0.044	56.957	0.052	0.052	0.000	0.000	0.000	0.000
348	A	364	LYS	1	0.889	0.943	60.418	5.031	5.031	0.000	0.000	0.000	0.000
349	A	365	ASN	0	-0.030	-0.008	54.370	0.061	0.061	0.000	0.000	0.000	0.000
350	A	366	PRO	0	0.030	-0.001	57.611	-0.056	-0.056	0.000	0.000	0.000	0.000
351	A	367	LYS	1	0.828	0.940	53.636	5.674	5.674	0.000	0.000	0.000	0.000
352	A	368	ALA	0	0.000	-0.014	52.511	-0.135	-0.135	0.000	0.000	0.000	0.000
353	A	369	VAL	0	-0.038	0.002	51.632	0.127	0.127	0.000	0.000	0.000	0.000
354	A	370	SER	0	-0.007	-0.027	50.919	-0.161	-0.161	0.000	0.000	0.000	0.000
355	A	371	ILE	0	-0.021	-0.006	48.461	0.106	0.106	0.000	0.000	0.000	0.000
356	A	372	LEU	0	-0.017	0.005	49.425	-0.114	-0.114	0.000	0.000	0.000	0.000
357	A	373	ILE	0	0.037	0.008	45.610	0.104	0.104	0.000	0.000	0.000	0.000
358	A	374	ARG	1	0.837	0.923	49.432	5.562	5.562	0.000	0.000	0.000	0.000
359	A	375	GLY	0	0.012	-0.026	48.418	-0.051	-0.051	0.000	0.000	0.000	0.000
360	A	376	GLY	0	-0.028	-0.014	48.663	-0.031	-0.031	0.000	0.000	0.000	0.000
361	A	377	THR	0	0.012	-0.013	44.315	-0.073	-0.073	0.000	0.000	0.000	0.000
362	A	378	ASP	-1	-0.771	-0.832	41.952	-7.002	-7.002	0.000	0.000	0.000	0.000
363	A	379	HIS	1	0.796	0.858	37.007	7.370	7.370	0.000	0.000	0.000	0.000
364	A	380	VAL	0	0.022	0.037	40.413	-0.139	-0.139	0.000	0.000	0.000	0.000
365	A	381	VAL	0	-0.002	0.005	43.012	-0.055	-0.055	0.000	0.000	0.000	0.000
366	A	382	SER	0	0.009	-0.006	39.189	-0.037	-0.037	0.000	0.000	0.000	0.000
367	A	383	GLU	-1	-0.655	-0.782	36.788	-8.210	-8.210	0.000	0.000	0.000	0.000
368	A	384	VAL	0	0.040	0.014	39.710	-0.027	-0.027	0.000	0.000	0.000	0.000
369	A	385	GLU	-1	-0.912	-0.964	41.103	-7.134	-7.134	0.000	0.000	0.000	0.000
370	A	386	ARG	1	0.855	0.918	34.672	8.199	8.199	0.000	0.000	0.000	0.000
371	A	387	ALA	0	-0.048	-0.019	39.098	-0.106	-0.106	0.000	0.000	0.000	0.000
372	A	388	LEU	0	0.012	-0.008	40.934	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	389	ASN	0	-0.048	-0.036	39.714	0.036	0.036	0.000	0.000	0.000	0.000
374	A	390	ASP	-1	-0.765	-0.871	36.364	-8.427	-8.427	0.000	0.000	0.000	0.000
375	A	391	ALA	0	-0.029	-0.015	39.455	0.021	0.021	0.000	0.000	0.000	0.000
376	A	392	ILE	0	-0.011	-0.020	42.819	0.088	0.088	0.000	0.000	0.000	0.000
377	A	393	ARG	1	0.906	0.956	36.366	8.177	8.177	0.000	0.000	0.000	0.000
378	A	394	VAL	0	0.031	0.018	39.195	0.030	0.030	0.000	0.000	0.000	0.000
379	A	395	VAL	0	-0.003	0.003	41.606	0.075	0.075	0.000	0.000	0.000	0.000
380	A	396	ALA	0	0.003	-0.014	43.559	0.122	0.122	0.000	0.000	0.000	0.000
381	A	397	ILE	0	0.002	-0.004	38.507	0.066	0.066	0.000	0.000	0.000	0.000
382	A	398	THR	0	0.003	-0.006	42.901	0.024	0.024	0.000	0.000	0.000	0.000
383	A	399	LYS	1	0.815	0.928	45.201	6.122	6.122	0.000	0.000	0.000	0.000
384	A	400	GLU	-1	-0.865	-0.921	43.528	-7.109	-7.109	0.000	0.000	0.000	0.000
385	A	401	ASP	-1	-0.813	-0.883	42.027	-7.496	-7.496	0.000	0.000	0.000	0.000
386	A	402	GLY	0	-0.032	-0.033	45.625	0.089	0.089	0.000	0.000	0.000	0.000
387	A	403	LYS	1	0.813	0.896	44.682	7.318	7.318	0.000	0.000	0.000	0.000
388	A	404	PHE	0	-0.048	-0.019	43.711	-0.100	-0.100	0.000	0.000	0.000	0.000
389	A	405	LEU	0	0.014	0.007	39.595	0.005	0.005	0.000	0.000	0.000	0.000
390	A	406	TRP	0	-0.024	-0.001	43.356	0.112	0.112	0.000	0.000	0.000	0.000
391	A	407	GLY	0	0.102	0.038	41.123	-0.178	-0.178	0.000	0.000	0.000	0.000
392	A	408	GLY	0	0.009	-0.013	40.593	0.040	0.040	0.000	0.000	0.000	0.000
393	A	409	GLY	0	0.009	0.011	37.844	0.015	0.015	0.000	0.000	0.000	0.000
394	A	410	ALA	0	0.038	0.020	38.780	-0.073	-0.073	0.000	0.000	0.000	0.000
395	A	411	VAL	0	-0.027	-0.006	37.339	-0.053	-0.053	0.000	0.000	0.000	0.000
396	A	412	GLU	-1	-0.829	-0.942	34.015	-8.867	-8.867	0.000	0.000	0.000	0.000
397	A	413	ALA	0	0.045	0.031	36.711	-0.166	-0.166	0.000	0.000	0.000	0.000
398	A	414	GLU	-1	-0.785	-0.890	39.126	-7.510	-7.510	0.000	0.000	0.000	0.000
399	A	415	LEU	0	-0.055	-0.030	35.170	-0.085	-0.085	0.000	0.000	0.000	0.000
400	A	416	ALA	0	0.014	0.004	35.331	-0.134	-0.134	0.000	0.000	0.000	0.000
401	A	417	MET	0	-0.014	0.024	36.333	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	418	ARG	1	0.757	0.842	39.149	7.517	7.517	0.000	0.000	0.000	0.000
403	A	419	LEU	0	-0.010	-0.006	32.560	-0.028	-0.028	0.000	0.000	0.000	0.000
404	A	420	ALA	0	0.016	0.012	35.144	-0.173	-0.173	0.000	0.000	0.000	0.000
405	A	421	LYS	1	0.773	0.870	36.314	7.592	7.592	0.000	0.000	0.000	0.000
406	A	422	TYR	0	-0.064	-0.048	33.154	-0.063	-0.063	0.000	0.000	0.000	0.000
407	A	423	ALA	0	0.036	0.025	32.852	-0.108	-0.108	0.000	0.000	0.000	0.000
408	A	424	ASN	0	0.023	0.002	34.215	-0.235	-0.235	0.000	0.000	0.000	0.000
409	A	425	SER	0	-0.097	-0.024	36.682	0.170	0.170	0.000	0.000	0.000	0.000
410	A	426	VAL	0	-0.024	-0.010	30.964	-0.053	-0.053	0.000	0.000	0.000	0.000
411	A	427	GLY	0	0.017	0.013	31.416	0.068	0.068	0.000	0.000	0.000	0.000
412	A	428	GLY	0	0.033	0.001	29.897	-0.258	-0.258	0.000	0.000	0.000	0.000
413	A	429	ARG	1	0.979	0.982	23.785	12.426	12.426	0.000	0.000	0.000	0.000
414	A	430	GLU	-1	-0.830	-0.927	25.317	-12.476	-12.476	0.000	0.000	0.000	0.000
415	A	431	GLN	0	-0.031	-0.006	27.348	-0.028	-0.028	0.000	0.000	0.000	0.000
416	A	432	LEU	0	0.019	0.005	25.811	0.017	0.017	0.000	0.000	0.000	0.000
417	A	433	ALA	0	0.010	0.009	24.322	-0.064	-0.064	0.000	0.000	0.000	0.000
418	A	434	ILE	0	-0.017	-0.016	26.100	-0.045	-0.045	0.000	0.000	0.000	0.000
419	A	435	GLU	-1	-0.864	-0.912	29.516	-9.777	-9.777	0.000	0.000	0.000	0.000
420	A	436	ALA	0	-0.056	-0.026	25.757	0.152	0.152	0.000	0.000	0.000	0.000
421	A	437	PHE	0	0.016	0.000	27.019	-0.026	-0.026	0.000	0.000	0.000	0.000
422	A	438	ALA	0	-0.037	-0.022	28.545	0.147	0.147	0.000	0.000	0.000	0.000
423	A	439	LYS	1	0.915	0.947	29.653	10.649	10.649	0.000	0.000	0.000	0.000
424	A	440	ALA	0	-0.006	-0.012	27.240	0.098	0.098	0.000	0.000	0.000	0.000
425	A	441	LEU	0	0.011	0.009	29.023	0.057	0.057	0.000	0.000	0.000	0.000
426	A	442	GLU	-1	-0.916	-0.964	31.903	-9.021	-9.021	0.000	0.000	0.000	0.000
427	A	443	ILE	0	-0.057	-0.026	27.728	0.205	0.205	0.000	0.000	0.000	0.000
428	A	444	ILE	0	0.019	0.027	30.424	0.093	0.093	0.000	0.000	0.000	0.000
429	A	445	PRO	0	0.008	0.003	33.199	0.170	0.170	0.000	0.000	0.000	0.000
430	A	446	ARG	1	0.925	0.971	29.105	10.356	10.356	0.000	0.000	0.000	0.000
431	A	447	THR	0	0.006	-0.002	31.346	0.006	0.006	0.000	0.000	0.000	0.000
432	A	448	LEU	0	-0.015	-0.008	33.609	0.169	0.169	0.000	0.000	0.000	0.000
433	A	449	ALA	0	-0.040	-0.014	37.038	0.204	0.204	0.000	0.000	0.000	0.000
434	A	450	GLU	-1	-0.880	-0.964	31.989	-9.426	-9.426	0.000	0.000	0.000	0.000
435	A	451	ASN	0	-0.051	-0.018	33.507	-0.022	-0.022	0.000	0.000	0.000	0.000
436	A	452	ALA	0	-0.079	-0.040	36.668	0.183	0.183	0.000	0.000	0.000	0.000
437	A	453	GLY	0	-0.012	0.005	39.084	0.210	0.210	0.000	0.000	0.000	0.000
438	A	454	ILE	0	-0.075	-0.020	40.340	0.148	0.148	0.000	0.000	0.000	0.000
439	A	455	ASP	-1	-0.809	-0.925	39.710	-7.924	-7.924	0.000	0.000	0.000	0.000
440	A	456	PRO	0	0.025	0.017	35.891	0.066	0.066	0.000	0.000	0.000	0.000
441	A	457	ILE	0	-0.002	0.003	37.210	0.024	0.024	0.000	0.000	0.000	0.000
442	A	458	ASN	0	-0.021	-0.023	39.042	0.156	0.156	0.000	0.000	0.000	0.000
443	A	459	THR	0	0.001	-0.012	40.619	0.200	0.200	0.000	0.000	0.000	0.000
444	A	460	LEU	0	0.014	0.012	35.615	0.098	0.098	0.000	0.000	0.000	0.000
445	A	461	ILE	0	-0.018	-0.004	40.200	0.080	0.080	0.000	0.000	0.000	0.000
446	A	462	LYS	1	0.893	0.948	42.793	6.785	6.785	0.000	0.000	0.000	0.000
447	A	463	LEU	0	-0.011	0.004	39.737	0.117	0.117	0.000	0.000	0.000	0.000
448	A	464	LYS	1	0.938	0.959	40.630	7.603	7.603	0.000	0.000	0.000	0.000
449	A	465	ALA	0	-0.042	-0.023	43.020	0.089	0.089	0.000	0.000	0.000	0.000
450	A	466	ASP	-1	-0.785	-0.891	46.697	-6.350	-6.350	0.000	0.000	0.000	0.000
451	A	467	ASP	-1	-0.802	-0.894	43.522	-7.246	-7.246	0.000	0.000	0.000	0.000
452	A	468	GLU	-1	-0.819	-0.901	44.094	-7.393	-7.393	0.000	0.000	0.000	0.000
453	A	469	LYS	1	0.713	0.853	46.536	6.489	6.489	0.000	0.000	0.000	0.000
454	A	470	GLY	0	0.030	0.012	48.639	0.160	0.160	0.000	0.000	0.000	0.000
455	A	471	ARG	1	0.744	0.861	49.186	6.339	6.339	0.000	0.000	0.000	0.000
456	A	472	ILE	0	0.052	0.016	45.046	-0.054	-0.054	0.000	0.000	0.000	0.000
457	A	473	SER	0	-0.053	-0.033	45.242	-0.121	-0.121	0.000	0.000	0.000	0.000
458	A	474	VAL	0	-0.059	-0.029	45.772	0.067	0.067	0.000	0.000	0.000	0.000
459	A	475	GLY	0	0.079	0.029	42.889	-0.174	-0.174	0.000	0.000	0.000	0.000
460	A	476	VAL	0	-0.061	-0.054	39.731	0.154	0.154	0.000	0.000	0.000	0.000
461	A	477	ASP	-1	-0.801	-0.902	42.969	-6.470	-6.470	0.000	0.000	0.000	0.000
462	A	478	LEU	0	0.030	0.003	43.092	0.015	0.015	0.000	0.000	0.000	0.000
463	A	479	ASP	-1	-0.861	-0.911	45.649	-6.292	-6.292	0.000	0.000	0.000	0.000
464	A	480	ASN	0	-0.122	-0.071	49.469	0.152	0.152	0.000	0.000	0.000	0.000
465	A	481	ASN	0	-0.051	-0.008	46.441	-0.009	-0.009	0.000	0.000	0.000	0.000
466	A	482	GLY	0	-0.015	-0.018	44.766	0.016	0.016	0.000	0.000	0.000	0.000
467	A	483	VAL	0	0.012	0.026	43.838	-0.069	-0.069	0.000	0.000	0.000	0.000
468	A	484	GLY	0	0.019	-0.002	46.160	0.172	0.172	0.000	0.000	0.000	0.000
469	A	485	ASP	-1	-0.813	-0.884	47.516	-6.429	-6.429	0.000	0.000	0.000	0.000
470	A	486	MET	0	-0.030	0.019	44.563	0.059	0.059	0.000	0.000	0.000	0.000
471	A	487	LYS	1	0.849	0.930	47.862	6.234	6.234	0.000	0.000	0.000	0.000
472	A	488	ALA	0	-0.088	-0.048	50.609	0.090	0.090	0.000	0.000	0.000	0.000
473	A	489	LYS	1	0.810	0.873	47.922	6.555	6.555	0.000	0.000	0.000	0.000
474	A	490	GLY	0	-0.075	-0.047	49.677	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	491	VAL	0	0.044	0.026	44.060	-0.039	-0.039	0.000	0.000	0.000	0.000
476	A	492	VAL	0	-0.042	-0.014	44.422	-0.042	-0.042	0.000	0.000	0.000	0.000
477	A	493	ASP	-1	-0.802	-0.896	38.708	-8.060	-8.060	0.000	0.000	0.000	0.000
478	A	494	PRO	0	0.012	-0.003	38.906	0.105	0.105	0.000	0.000	0.000	0.000
479	A	495	LEU	0	0.031	0.005	39.388	-0.153	-0.153	0.000	0.000	0.000	0.000
480	A	496	ARG	1	0.823	0.883	37.045	7.537	7.537	0.000	0.000	0.000	0.000
481	A	497	VAL	0	0.066	0.021	34.265	-0.235	-0.235	0.000	0.000	0.000	0.000
482	A	498	LYS	1	0.872	0.943	33.726	8.317	8.317	0.000	0.000	0.000	0.000
483	A	499	THR	0	0.000	-0.005	33.368	-0.223	-0.223	0.000	0.000	0.000	0.000
484	A	500	HIS	0	-0.080	-0.037	31.190	-0.039	-0.039	0.000	0.000	0.000	0.000
485	A	501	ALA	0	0.031	0.042	29.513	-0.420	-0.420	0.000	0.000	0.000	0.000
486	A	502	LEU	0	-0.045	-0.024	28.424	-0.431	-0.431	0.000	0.000	0.000	0.000
487	A	503	GLU	-1	-0.694	-0.831	27.954	-11.421	-11.421	0.000	0.000	0.000	0.000
488	A	504	SER	0	-0.013	-0.005	25.480	-0.563	-0.563	0.000	0.000	0.000	0.000
489	A	505	ALA	0	-0.003	0.002	23.869	-0.627	-0.627	0.000	0.000	0.000	0.000
490	A	506	VAL	0	-0.002	-0.002	23.029	-0.657	-0.657	0.000	0.000	0.000	0.000
491	A	507	GLU	-1	-0.954	-0.966	22.628	-13.205	-13.205	0.000	0.000	0.000	0.000
492	A	508	VAL	0	0.032	0.004	18.479	-0.933	-0.933	0.000	0.000	0.000	0.000
493	A	509	ALA	0	-0.006	0.000	18.230	-1.077	-1.077	0.000	0.000	0.000	0.000
494	A	510	THR	0	-0.042	-0.041	18.244	-0.943	-0.943	0.000	0.000	0.000	0.000
495	A	511	MET	0	-0.069	-0.029	15.199	-1.153	-1.153	0.000	0.000	0.000	0.000
496	A	512	ILE	0	0.014	-0.002	13.149	-1.717	-1.717	0.000	0.000	0.000	0.000
497	A	513	LEU	0	-0.016	0.002	13.266	-1.750	-1.750	0.000	0.000	0.000	0.000
498	A	514	ARG	1	0.895	0.934	13.611	19.273	19.273	0.000	0.000	0.000	0.000
499	A	515	ILE	0	-0.033	0.015	8.219	-1.437	-1.437	0.000	0.000	0.000	0.000
500	A	516	ASP	-1	-0.885	-0.942	6.502	-41.309	-41.309	0.000	0.000	0.000	0.000
501	A	517	ASP	-1	-0.782	-0.913	1.778	-151.426	-158.011	28.954	-11.945	-10.424	-0.144
502	A	518	VAL	0	-0.014	0.012	3.277	7.493	8.578	0.042	-0.475	-0.651	-0.001
503	A	519	ILE	0	0.004	0.014	2.038	-7.989	-11.653	20.323	-8.058	-8.601	-0.045

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ARG)