FMO DATABASE

FMODB ID: 5N3QZ

Calculation Name: 3GQB-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GQB

Chain ID: B

ChEMBL ID:

UniProt ID: Q56403

Base Structure: X-ray

Registration Date: 2023-09-26

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	460
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8450351.354809
FMO2-HF: Nuclear repulsion	8272807.644297
FMO2-HF: Total energy	-177543.710512
FMO2-MP2: Total energy	-178068.257541

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(B:5:LYS)

Summations of interaction energy for fragment #1(B:5:LYS)

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.
-329.147	-328.752	27.089	-13.379	-14.106	-0.136

Interaction energy analysis for fragmet #1(B:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.880 / q_NPA : 0.932

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	B	7	GLU	-1	-0.821	-0.896	1.714	-133.543	-134.302	14.508	-7.457	-6.292	-0.077
4	B	8	TYR	0	-0.044	-0.052	4.981	6.295	6.432	-0.001	-0.007	-0.129	0.000
5	B	9	THR	0	0.043	0.006	8.363	-0.305	-0.305	0.000	0.000	0.000	0.000
6	B	10	GLY	0	0.012	0.037	10.457	2.020	2.020	0.000	0.000	0.000	0.000
7	B	11	ILE	0	-0.015	-0.012	10.252	0.763	0.763	0.000	0.000	0.000	0.000
8	B	12	THR	0	0.004	-0.004	14.215	0.842	0.842	0.000	0.000	0.000	0.000
9	B	13	TYR	0	-0.017	-0.011	17.484	1.383	1.383	0.000	0.000	0.000	0.000
10	B	14	ILE	0	0.004	0.000	15.457	-1.040	-1.040	0.000	0.000	0.000	0.000
11	B	15	SER	0	-0.046	-0.014	18.735	0.990	0.990	0.000	0.000	0.000	0.000
12	B	16	GLY	0	0.034	0.025	20.909	-0.175	-0.175	0.000	0.000	0.000	0.000
13	B	17	PRO	0	0.000	-0.003	18.606	-0.546	-0.546	0.000	0.000	0.000	0.000
14	B	18	LEU	0	-0.008	0.008	17.098	-1.220	-1.220	0.000	0.000	0.000	0.000
15	B	19	LEU	0	0.006	0.002	11.677	0.327	0.327	0.000	0.000	0.000	0.000
16	B	20	PHE	0	0.008	0.008	15.643	-0.286	-0.286	0.000	0.000	0.000	0.000
17	B	21	VAL	0	-0.011	-0.017	10.578	-0.544	-0.544	0.000	0.000	0.000	0.000
18	B	22	GLU	-1	-0.823	-0.909	13.938	-17.344	-17.344	0.000	0.000	0.000	0.000
19	B	23	ASN	0	-0.075	-0.059	13.742	-1.537	-1.537	0.000	0.000	0.000	0.000
20	B	24	ALA	0	-0.030	-0.008	11.004	-1.071	-1.071	0.000	0.000	0.000	0.000
21	B	25	LYS	1	0.789	0.873	12.193	16.407	16.407	0.000	0.000	0.000	0.000
22	B	26	ASP	-1	-0.811	-0.873	10.154	-26.829	-26.829	0.000	0.000	0.000	0.000
23	B	27	LEU	0	-0.021	0.009	6.780	-2.221	-2.221	0.000	0.000	0.000	0.000
24	B	28	ALA	0	0.042	0.022	10.531	2.086	2.086	0.000	0.000	0.000	0.000
25	B	29	TYR	0	-0.005	-0.014	12.874	-0.829	-0.829	0.000	0.000	0.000	0.000
26	B	30	GLY	0	0.013	0.015	14.887	0.551	0.551	0.000	0.000	0.000	0.000
27	B	31	ALA	0	-0.019	0.007	9.306	-0.334	-0.334	0.000	0.000	0.000	0.000
28	B	32	ILE	0	-0.025	-0.016	8.448	0.520	0.520	0.000	0.000	0.000	0.000
29	B	33	VAL	0	-0.015	-0.024	5.961	-3.710	-3.710	0.000	0.000	0.000	0.000
30	B	34	ASP	-1	-0.863	-0.931	3.386	-53.265	-52.801	0.005	-0.140	-0.329	-0.001
31	B	35	ILE	0	-0.039	-0.032	5.287	-3.027	-3.027	0.000	0.000	0.000	0.000
32	B	36	LYS	1	0.913	0.972	4.893	39.279	39.279	0.000	0.000	0.000	0.000
33	B	37	ASP	-1	-0.712	-0.833	7.542	-23.085	-23.085	0.000	0.000	0.000	0.000
34	B	38	GLY	0	0.048	0.014	11.029	-1.119	-1.119	0.000	0.000	0.000	0.000
35	B	39	THR	0	-0.130	-0.093	13.620	0.658	0.658	0.000	0.000	0.000	0.000
36	B	40	GLY	0	-0.034	-0.011	10.927	0.904	0.904	0.000	0.000	0.000	0.000
37	B	41	ARG	1	0.754	0.857	10.395	18.750	18.750	0.000	0.000	0.000	0.000
38	B	42	VAL	0	0.003	-0.005	6.357	-1.837	-1.837	0.000	0.000	0.000	0.000
39	B	43	ARG	1	0.740	0.858	8.597	25.590	25.590	0.000	0.000	0.000	0.000
40	B	44	GLY	0	0.058	0.021	8.468	-4.345	-4.345	0.000	0.000	0.000	0.000
41	B	45	GLY	0	0.034	0.003	10.047	2.252	2.252	0.000	0.000	0.000	0.000
42	B	46	GLN	0	-0.111	-0.057	10.736	-1.122	-1.122	0.000	0.000	0.000	0.000
43	B	47	VAL	0	-0.002	0.003	10.728	1.095	1.095	0.000	0.000	0.000	0.000
44	B	48	ILE	0	-0.034	-0.021	13.416	0.964	0.964	0.000	0.000	0.000	0.000
45	B	49	GLU	-1	-0.878	-0.946	16.610	-13.595	-13.595	0.000	0.000	0.000	0.000
46	B	50	VAL	0	-0.014	-0.014	14.041	-1.287	-1.287	0.000	0.000	0.000	0.000
47	B	51	SER	0	-0.056	-0.015	17.078	1.265	1.265	0.000	0.000	0.000	0.000
48	B	52	GLU	-1	-0.852	-0.921	17.931	-15.432	-15.432	0.000	0.000	0.000	0.000
49	B	53	GLU	-1	-0.900	-0.935	18.627	-14.835	-14.835	0.000	0.000	0.000	0.000
50	B	54	TYR	0	-0.050	-0.037	16.205	-0.733	-0.733	0.000	0.000	0.000	0.000
51	B	55	ALA	0	-0.002	0.015	12.764	0.601	0.601	0.000	0.000	0.000	0.000
52	B	56	VAL	0	-0.003	0.003	14.875	-0.212	-0.212	0.000	0.000	0.000	0.000
53	B	57	ILE	0	-0.015	-0.013	10.267	-0.455	-0.455	0.000	0.000	0.000	0.000
54	B	58	GLN	0	0.015	0.021	14.101	0.755	0.755	0.000	0.000	0.000	0.000
55	B	59	VAL	0	-0.002	-0.018	12.800	-1.234	-1.234	0.000	0.000	0.000	0.000
56	B	60	PHE	0	-0.065	-0.030	11.887	1.279	1.279	0.000	0.000	0.000	0.000
57	B	61	GLU	-1	-0.838	-0.918	13.018	-22.843	-22.843	0.000	0.000	0.000	0.000
58	B	62	GLU	-1	-0.787	-0.859	16.305	-17.808	-17.808	0.000	0.000	0.000	0.000
59	B	63	THR	0	0.064	0.024	16.265	-1.424	-1.424	0.000	0.000	0.000	0.000
60	B	64	THR	0	-0.019	-0.020	17.120	-0.267	-0.267	0.000	0.000	0.000	0.000
61	B	65	GLY	0	0.007	0.011	17.166	-0.323	-0.323	0.000	0.000	0.000	0.000
62	B	66	LEU	0	-0.011	0.020	11.865	-0.981	-0.981	0.000	0.000	0.000	0.000
63	B	67	ASP	-1	-0.783	-0.866	14.186	-19.908	-19.908	0.000	0.000	0.000	0.000
64	B	68	LEU	0	-0.011	-0.010	14.499	-1.051	-1.051	0.000	0.000	0.000	0.000
65	B	69	ALA	0	-0.047	-0.015	15.598	0.057	0.057	0.000	0.000	0.000	0.000
66	B	70	THR	0	-0.119	-0.086	13.412	-0.322	-0.322	0.000	0.000	0.000	0.000
67	B	71	THR	0	-0.026	-0.028	9.971	-1.780	-1.780	0.000	0.000	0.000	0.000
68	B	72	SER	0	-0.076	-0.047	5.165	3.334	3.334	0.000	0.000	0.000	0.000
69	B	73	VAL	0	0.037	0.029	6.322	-2.131	-2.131	0.000	0.000	0.000	0.000
70	B	74	SER	0	-0.015	-0.005	1.906	-25.325	-28.077	11.295	-4.201	-4.342	-0.038
71	B	75	LEU	0	0.033	0.019	3.298	3.390	4.306	0.087	-0.214	-0.790	-0.002
72	B	76	VAL	0	-0.037	0.000	2.630	-17.704	-15.368	1.196	-1.357	-2.175	-0.018
73	B	77	GLU	-1	-0.794	-0.871	4.801	-19.240	-19.187	-0.001	-0.003	-0.049	0.000
74	B	78	ASP	-1	-0.890	-0.946	8.389	-22.687	-22.687	0.000	0.000	0.000	0.000
75	B	79	VAL	0	0.018	0.004	10.850	1.551	1.551	0.000	0.000	0.000	0.000
76	B	80	ALA	0	0.037	0.027	12.637	-0.444	-0.444	0.000	0.000	0.000	0.000
77	B	81	ARG	1	0.840	0.906	12.539	21.913	21.913	0.000	0.000	0.000	0.000
78	B	82	LEU	0	0.024	0.022	14.538	-1.104	-1.104	0.000	0.000	0.000	0.000
79	B	83	GLY	0	-0.050	-0.029	16.456	0.342	0.342	0.000	0.000	0.000	0.000
80	B	84	VAL	0	0.022	0.001	17.540	0.350	0.350	0.000	0.000	0.000	0.000
81	B	85	SER	0	0.016	-0.006	21.358	0.081	0.081	0.000	0.000	0.000	0.000
82	B	86	LYS	1	0.883	0.936	24.406	10.444	10.444	0.000	0.000	0.000	0.000
83	B	87	GLU	-1	-0.921	-0.961	25.522	-10.263	-10.263	0.000	0.000	0.000	0.000
84	B	88	MET	0	-0.047	-0.007	21.465	-0.253	-0.253	0.000	0.000	0.000	0.000
85	B	89	LEU	0	-0.002	-0.003	25.872	0.088	0.088	0.000	0.000	0.000	0.000
86	B	90	GLY	0	-0.004	0.004	29.411	-0.047	-0.047	0.000	0.000	0.000	0.000
87	B	91	ARG	1	0.704	0.834	23.173	12.472	12.472	0.000	0.000	0.000	0.000
88	B	92	ARG	1	0.829	0.882	26.135	10.883	10.883	0.000	0.000	0.000	0.000
89	B	93	PHE	0	-0.016	0.004	20.795	-0.358	-0.358	0.000	0.000	0.000	0.000
90	B	94	ASN	0	0.019	-0.012	18.305	0.113	0.113	0.000	0.000	0.000	0.000
91	B	95	GLY	0	0.000	-0.002	21.128	-0.031	-0.031	0.000	0.000	0.000	0.000
92	B	96	ILE	0	-0.036	-0.018	14.200	-0.124	-0.124	0.000	0.000	0.000	0.000
93	B	97	GLY	0	0.020	0.005	16.807	-0.548	-0.548	0.000	0.000	0.000	0.000
94	B	98	LYS	1	0.834	0.924	14.061	19.641	19.641	0.000	0.000	0.000	0.000
95	B	99	PRO	0	0.013	-0.003	17.840	0.635	0.635	0.000	0.000	0.000	0.000
96	B	100	ILE	0	-0.012	-0.007	20.957	-0.340	-0.340	0.000	0.000	0.000	0.000
97	B	101	ASP	-1	-0.741	-0.860	23.784	-11.774	-11.774	0.000	0.000	0.000	0.000
98	B	102	GLY	0	-0.022	0.006	24.830	0.396	0.396	0.000	0.000	0.000	0.000
99	B	103	LEU	0	-0.019	0.006	25.261	0.164	0.164	0.000	0.000	0.000	0.000
100	B	104	PRO	0	0.011	-0.004	22.085	-0.554	-0.554	0.000	0.000	0.000	0.000
101	B	105	PRO	0	0.019	0.004	17.342	0.297	0.297	0.000	0.000	0.000	0.000
102	B	106	ILE	0	-0.010	0.014	19.515	0.372	0.372	0.000	0.000	0.000	0.000
103	B	107	THR	0	0.030	0.005	19.065	-0.929	-0.929	0.000	0.000	0.000	0.000
104	B	108	PRO	0	-0.057	-0.004	16.686	0.561	0.561	0.000	0.000	0.000	0.000
105	B	109	GLU	-1	-0.866	-0.938	20.010	-11.494	-11.494	0.000	0.000	0.000	0.000
106	B	110	LYS	1	0.773	0.867	20.146	12.153	12.153	0.000	0.000	0.000	0.000
107	B	111	ARG	1	0.814	0.864	11.933	21.386	21.386	0.000	0.000	0.000	0.000
108	B	112	LEU	0	0.018	0.013	17.665	0.009	0.009	0.000	0.000	0.000	0.000
109	B	113	PRO	0	0.010	-0.004	17.561	-0.475	-0.475	0.000	0.000	0.000	0.000
110	B	114	ILE	0	0.048	0.024	16.888	0.820	0.820	0.000	0.000	0.000	0.000
111	B	115	THR	0	-0.023	-0.007	19.796	0.441	0.441	0.000	0.000	0.000	0.000
112	B	116	GLY	0	0.031	0.031	21.978	0.632	0.632	0.000	0.000	0.000	0.000
113	B	117	LEU	0	-0.038	-0.033	24.155	-0.242	-0.242	0.000	0.000	0.000	0.000
114	B	118	PRO	0	-0.010	0.008	26.851	0.238	0.238	0.000	0.000	0.000	0.000
115	B	119	LEU	0	0.038	0.016	30.451	0.103	0.103	0.000	0.000	0.000	0.000
116	B	120	ASN	0	0.026	0.004	32.990	0.351	0.351	0.000	0.000	0.000	0.000
117	B	121	PRO	0	0.039	-0.003	35.268	0.130	0.130	0.000	0.000	0.000	0.000
118	B	122	VAL	0	-0.041	-0.012	38.643	0.134	0.134	0.000	0.000	0.000	0.000
119	B	123	ALA	0	0.022	0.021	36.709	0.107	0.107	0.000	0.000	0.000	0.000
120	B	124	ARG	1	0.770	0.880	35.856	8.591	8.591	0.000	0.000	0.000	0.000
121	B	125	ARG	1	0.873	0.922	39.348	7.580	7.580	0.000	0.000	0.000	0.000
122	B	126	LYS	1	0.891	0.925	42.084	6.461	6.461	0.000	0.000	0.000	0.000
123	B	127	PRO	0	0.023	0.014	41.525	0.064	0.064	0.000	0.000	0.000	0.000
124	B	128	GLU	-1	-0.869	-0.904	44.010	-6.653	-6.653	0.000	0.000	0.000	0.000
125	B	129	GLN	0	0.046	0.022	44.970	0.211	0.211	0.000	0.000	0.000	0.000
126	B	130	PHE	0	-0.010	-0.019	45.420	-0.133	-0.133	0.000	0.000	0.000	0.000
127	B	131	ILE	0	-0.006	-0.002	40.379	-0.089	-0.089	0.000	0.000	0.000	0.000
128	B	132	GLN	0	0.032	0.034	44.698	0.189	0.189	0.000	0.000	0.000	0.000
129	B	133	THR	0	0.007	-0.051	43.439	-0.117	-0.117	0.000	0.000	0.000	0.000
130	B	134	GLY	0	0.054	0.038	45.363	-0.069	-0.069	0.000	0.000	0.000	0.000
131	B	135	ILE	0	-0.014	-0.001	45.756	0.130	0.130	0.000	0.000	0.000	0.000
132	B	136	SER	0	0.022	0.008	49.515	-0.012	-0.012	0.000	0.000	0.000	0.000
133	B	137	THR	0	0.019	-0.002	51.119	0.016	0.016	0.000	0.000	0.000	0.000
134	B	138	ILE	0	0.018	0.019	44.949	-0.017	-0.017	0.000	0.000	0.000	0.000
135	B	139	ASP	-1	-0.742	-0.848	47.777	-6.604	-6.604	0.000	0.000	0.000	0.000
136	B	140	VAL	0	-0.012	-0.004	50.093	0.050	0.050	0.000	0.000	0.000	0.000
137	B	141	MET	0	-0.031	-0.015	52.708	0.065	0.065	0.000	0.000	0.000	0.000
138	B	142	ASN	0	-0.059	-0.023	48.349	-0.009	-0.009	0.000	0.000	0.000	0.000
139	B	143	THR	0	-0.035	-0.034	47.601	-0.124	-0.124	0.000	0.000	0.000	0.000
140	B	144	LEU	0	0.075	0.054	40.820	-0.027	-0.027	0.000	0.000	0.000	0.000
141	B	145	VAL	0	-0.055	-0.029	43.714	0.106	0.106	0.000	0.000	0.000	0.000
142	B	146	ARG	1	0.835	0.874	40.923	7.026	7.026	0.000	0.000	0.000	0.000
143	B	147	GLY	0	0.002	-0.001	38.261	0.087	0.087	0.000	0.000	0.000	0.000
144	B	148	GLN	0	-0.050	-0.027	38.549	-0.087	-0.087	0.000	0.000	0.000	0.000
145	B	149	LYS	1	0.837	0.903	36.277	8.079	8.079	0.000	0.000	0.000	0.000
146	B	150	LEU	0	-0.037	-0.022	38.451	0.145	0.145	0.000	0.000	0.000	0.000
147	B	151	PRO	0	0.017	0.013	38.510	-0.044	-0.044	0.000	0.000	0.000	0.000
148	B	152	ILE	0	-0.002	-0.011	39.654	0.260	0.260	0.000	0.000	0.000	0.000
149	B	153	PHE	0	-0.005	-0.010	40.434	-0.170	-0.170	0.000	0.000	0.000	0.000
150	B	154	SER	0	0.045	0.007	41.246	0.274	0.274	0.000	0.000	0.000	0.000
151	B	155	GLY	0	0.086	0.048	43.090	-0.016	-0.016	0.000	0.000	0.000	0.000
152	B	156	SER	0	0.013	-0.003	40.026	0.028	0.028	0.000	0.000	0.000	0.000
153	B	157	GLY	0	0.012	0.008	42.354	0.186	0.186	0.000	0.000	0.000	0.000
154	B	158	LEU	0	-0.025	-0.001	44.169	0.132	0.132	0.000	0.000	0.000	0.000
155	B	159	PRO	0	0.005	0.019	42.888	-0.181	-0.181	0.000	0.000	0.000	0.000
156	B	160	ALA	0	0.003	-0.016	39.763	0.025	0.025	0.000	0.000	0.000	0.000
157	B	161	ASN	0	-0.032	-0.018	37.223	-0.309	-0.309	0.000	0.000	0.000	0.000
158	B	162	GLU	-1	-0.808	-0.912	38.995	-7.680	-7.680	0.000	0.000	0.000	0.000
159	B	163	ILE	0	0.013	0.011	42.107	0.077	0.077	0.000	0.000	0.000	0.000
160	B	164	ALA	0	-0.003	0.004	37.028	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	165	ALA	0	0.017	0.004	38.401	-0.091	-0.091	0.000	0.000	0.000	0.000
162	B	166	GLN	0	-0.048	-0.013	39.292	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	167	ILE	0	0.010	-0.003	40.259	0.087	0.087	0.000	0.000	0.000	0.000
164	B	168	ALA	0	0.018	0.016	36.833	0.012	0.012	0.000	0.000	0.000	0.000
165	B	169	ARG	1	0.813	0.895	38.693	7.312	7.312	0.000	0.000	0.000	0.000
166	B	170	GLN	0	-0.075	-0.040	41.258	0.139	0.139	0.000	0.000	0.000	0.000
167	B	171	ALA	0	-0.031	0.003	40.543	0.117	0.117	0.000	0.000	0.000	0.000
168	B	172	THR	0	-0.022	-0.020	42.238	-0.134	-0.134	0.000	0.000	0.000	0.000
169	B	173	VAL	0	0.028	0.033	41.856	0.079	0.079	0.000	0.000	0.000	0.000
170	B	174	ARG	1	0.759	0.856	44.558	6.221	6.221	0.000	0.000	0.000	0.000
171	B	175	PRO	0	0.078	0.046	45.802	0.111	0.111	0.000	0.000	0.000	0.000
172	B	176	ASP	-1	-0.847	-0.919	48.566	-6.049	-6.049	0.000	0.000	0.000	0.000
173	B	177	LEU	0	-0.051	-0.021	51.479	0.141	0.141	0.000	0.000	0.000	0.000
174	B	178	SER	0	-0.067	-0.058	48.459	0.094	0.094	0.000	0.000	0.000	0.000
175	B	179	GLY	0	-0.055	-0.019	51.729	0.047	0.047	0.000	0.000	0.000	0.000
176	B	180	GLU	-1	-0.856	-0.894	45.851	-6.861	-6.861	0.000	0.000	0.000	0.000
177	B	181	GLY	0	-0.002	-0.012	47.458	0.037	0.037	0.000	0.000	0.000	0.000
178	B	182	GLU	-1	-0.943	-0.981	43.452	-7.318	-7.318	0.000	0.000	0.000	0.000
179	B	183	LYS	1	0.852	0.904	42.646	6.777	6.777	0.000	0.000	0.000	0.000
180	B	184	GLU	-1	-0.845	-0.894	40.624	-7.285	-7.285	0.000	0.000	0.000	0.000
181	B	185	GLU	-1	-0.768	-0.856	41.205	-7.239	-7.239	0.000	0.000	0.000	0.000
182	B	186	PRO	0	0.026	0.026	36.885	0.021	0.021	0.000	0.000	0.000	0.000
183	B	187	PHE	0	0.010	-0.006	37.325	-0.196	-0.196	0.000	0.000	0.000	0.000
184	B	188	ALA	0	-0.002	-0.001	33.334	-0.034	-0.034	0.000	0.000	0.000	0.000
185	B	189	VAL	0	-0.042	-0.011	33.984	0.073	0.073	0.000	0.000	0.000	0.000
186	B	190	VAL	0	-0.013	-0.003	27.907	-0.227	-0.227	0.000	0.000	0.000	0.000
187	B	191	PHE	0	-0.016	-0.010	30.073	0.136	0.136	0.000	0.000	0.000	0.000
188	B	192	ALA	0	0.034	0.017	27.478	-0.365	-0.365	0.000	0.000	0.000	0.000
189	B	193	ALA	0	-0.004	-0.007	28.048	0.378	0.378	0.000	0.000	0.000	0.000
190	B	194	MET	0	-0.015	-0.008	26.410	-0.588	-0.588	0.000	0.000	0.000	0.000
191	B	195	GLY	0	0.010	0.009	27.470	0.411	0.411	0.000	0.000	0.000	0.000
192	B	196	ILE	0	-0.029	0.006	29.099	0.384	0.384	0.000	0.000	0.000	0.000
193	B	197	THR	0	0.018	-0.034	30.199	-0.309	-0.309	0.000	0.000	0.000	0.000
194	B	198	GLN	0	0.057	0.012	30.188	-0.247	-0.247	0.000	0.000	0.000	0.000
195	B	199	ARG	1	0.888	0.938	32.448	8.212	8.212	0.000	0.000	0.000	0.000
196	B	200	GLU	-1	-0.750	-0.841	33.895	-8.817	-8.817	0.000	0.000	0.000	0.000
197	B	201	LEU	0	0.006	0.017	28.219	0.066	0.066	0.000	0.000	0.000	0.000
198	B	202	SER	0	0.001	-0.008	32.172	0.025	0.025	0.000	0.000	0.000	0.000
199	B	203	TYR	0	-0.086	-0.049	34.631	0.194	0.194	0.000	0.000	0.000	0.000
200	B	204	PHE	0	0.040	0.001	33.063	0.159	0.159	0.000	0.000	0.000	0.000
201	B	205	ILE	0	0.004	0.009	29.851	0.063	0.063	0.000	0.000	0.000	0.000
202	B	206	GLN	0	0.041	0.030	33.857	0.284	0.284	0.000	0.000	0.000	0.000
203	B	207	GLU	-1	-0.767	-0.842	37.536	-7.392	-7.392	0.000	0.000	0.000	0.000
204	B	208	PHE	0	-0.023	-0.012	33.968	0.156	0.156	0.000	0.000	0.000	0.000
205	B	209	GLU	-1	-0.830	-0.891	32.771	-9.504	-9.504	0.000	0.000	0.000	0.000
206	B	210	ARG	1	0.758	0.856	37.282	7.660	7.660	0.000	0.000	0.000	0.000
207	B	211	THR	0	-0.047	-0.040	40.542	0.225	0.225	0.000	0.000	0.000	0.000
208	B	212	GLY	0	0.045	0.029	38.721	0.057	0.057	0.000	0.000	0.000	0.000
209	B	213	ALA	0	0.037	0.036	37.878	-0.142	-0.142	0.000	0.000	0.000	0.000
210	B	214	LEU	0	-0.012	0.001	30.551	-0.079	-0.079	0.000	0.000	0.000	0.000
211	B	215	SER	0	-0.047	-0.032	33.158	-0.217	-0.217	0.000	0.000	0.000	0.000
212	B	216	ARG	1	0.844	0.932	34.399	7.841	7.841	0.000	0.000	0.000	0.000
213	B	217	SER	0	-0.014	-0.033	32.508	0.080	0.080	0.000	0.000	0.000	0.000
214	B	218	VAL	0	0.005	0.011	25.972	-0.171	-0.171	0.000	0.000	0.000	0.000
215	B	219	LEU	0	-0.033	-0.007	27.921	0.098	0.098	0.000	0.000	0.000	0.000
216	B	220	PHE	0	0.029	0.011	21.177	-0.451	-0.451	0.000	0.000	0.000	0.000
217	B	221	LEU	0	-0.026	-0.021	24.674	0.442	0.442	0.000	0.000	0.000	0.000
218	B	222	ASN	0	0.054	0.024	22.457	-0.071	-0.071	0.000	0.000	0.000	0.000
219	B	223	LYS	1	0.800	0.860	24.843	13.208	13.208	0.000	0.000	0.000	0.000
220	B	224	ALA	0	-0.041	-0.021	26.450	-0.299	-0.299	0.000	0.000	0.000	0.000
221	B	225	ASP	-1	-0.840	-0.911	26.221	-12.148	-12.148	0.000	0.000	0.000	0.000
222	B	226	ASP	-1	-0.810	-0.873	22.045	-13.945	-13.945	0.000	0.000	0.000	0.000
223	B	227	PRO	0	0.011	0.007	18.014	0.405	0.405	0.000	0.000	0.000	0.000
224	B	228	THR	0	0.004	-0.031	20.522	-0.529	-0.529	0.000	0.000	0.000	0.000
225	B	229	ILE	0	0.044	0.027	16.873	0.507	0.507	0.000	0.000	0.000	0.000
226	B	230	GLU	-1	-0.754	-0.881	17.249	-17.410	-17.410	0.000	0.000	0.000	0.000
227	B	231	ARG	1	0.823	0.938	19.829	12.535	12.535	0.000	0.000	0.000	0.000
228	B	232	ILE	0	0.022	0.005	21.711	0.461	0.461	0.000	0.000	0.000	0.000
229	B	233	LEU	0	0.014	0.010	16.515	0.296	0.296	0.000	0.000	0.000	0.000
230	B	234	THR	0	-0.004	-0.020	20.746	0.288	0.288	0.000	0.000	0.000	0.000
231	B	235	PRO	0	-0.009	-0.007	23.113	0.218	0.218	0.000	0.000	0.000	0.000
232	B	236	ARG	1	0.843	0.896	21.931	13.053	13.053	0.000	0.000	0.000	0.000
233	B	237	MET	0	-0.032	0.020	16.388	-0.018	-0.018	0.000	0.000	0.000	0.000
234	B	238	ALA	0	0.023	0.007	21.826	0.225	0.225	0.000	0.000	0.000	0.000
235	B	239	LEU	0	-0.017	-0.013	25.473	0.281	0.281	0.000	0.000	0.000	0.000
236	B	240	THR	0	-0.002	-0.005	20.909	0.215	0.215	0.000	0.000	0.000	0.000
237	B	241	VAL	0	-0.011	-0.009	23.406	0.077	0.077	0.000	0.000	0.000	0.000
238	B	242	ALA	0	0.001	0.000	25.465	0.367	0.367	0.000	0.000	0.000	0.000
239	B	243	GLU	-1	-0.786	-0.872	26.325	-11.147	-11.147	0.000	0.000	0.000	0.000
240	B	244	TYR	0	0.006	0.004	25.406	0.274	0.274	0.000	0.000	0.000	0.000
241	B	245	LEU	0	0.010	-0.004	27.553	0.310	0.310	0.000	0.000	0.000	0.000
242	B	246	ALA	0	0.022	0.022	30.235	0.304	0.304	0.000	0.000	0.000	0.000
243	B	247	PHE	0	-0.020	-0.021	31.016	0.316	0.316	0.000	0.000	0.000	0.000
244	B	248	GLU	-1	-0.817	-0.884	26.392	-11.440	-11.440	0.000	0.000	0.000	0.000
245	B	249	HIS	0	-0.038	-0.016	29.347	-0.100	-0.100	0.000	0.000	0.000	0.000
246	B	250	ASP	-1	-0.820	-0.900	32.847	-8.277	-8.277	0.000	0.000	0.000	0.000
247	B	251	TYR	0	0.021	0.011	32.894	0.184	0.184	0.000	0.000	0.000	0.000
248	B	252	HIS	0	-0.026	0.020	35.601	-0.006	-0.006	0.000	0.000	0.000	0.000
249	B	253	VAL	0	0.007	0.004	31.336	0.009	0.009	0.000	0.000	0.000	0.000
250	B	254	LEU	0	-0.010	-0.003	34.718	0.108	0.108	0.000	0.000	0.000	0.000
251	B	255	VAL	0	0.021	0.000	30.237	-0.154	-0.154	0.000	0.000	0.000	0.000
252	B	256	ILE	0	-0.030	-0.013	32.430	0.302	0.302	0.000	0.000	0.000	0.000
253	B	257	LEU	0	0.012	0.012	29.238	-0.360	-0.360	0.000	0.000	0.000	0.000
254	B	258	THR	0	0.028	0.020	31.628	0.392	0.392	0.000	0.000	0.000	0.000
255	B	259	ASP	-1	-0.793	-0.852	31.436	-9.135	-9.135	0.000	0.000	0.000	0.000
256	B	260	MET	0	0.046	-0.014	29.759	-0.287	-0.287	0.000	0.000	0.000	0.000
257	B	261	THR	0	0.001	-0.006	32.684	-0.169	-0.169	0.000	0.000	0.000	0.000
258	B	262	ASN	0	-0.028	-0.017	30.417	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	263	TYR	0	-0.070	-0.059	25.594	-0.526	-0.526	0.000	0.000	0.000	0.000
260	B	264	SER	0	0.009	-0.016	28.562	-0.265	-0.265	0.000	0.000	0.000	0.000
261	B	265	GLU	-1	-0.820	-0.867	30.861	-9.498	-9.498	0.000	0.000	0.000	0.000
262	B	266	ALA	0	0.022	0.013	25.477	-0.121	-0.121	0.000	0.000	0.000	0.000
263	B	267	LEU	0	-0.018	-0.002	25.917	-0.380	-0.380	0.000	0.000	0.000	0.000
264	B	268	ARG	1	0.825	0.878	27.393	9.586	9.586	0.000	0.000	0.000	0.000
265	B	269	GLU	-1	-0.926	-0.920	25.010	-12.652	-12.652	0.000	0.000	0.000	0.000
266	B	270	ILE	0	0.003	-0.012	20.913	-0.229	-0.229	0.000	0.000	0.000	0.000
267	B	271	GLY	0	0.055	0.041	23.659	-0.462	-0.462	0.000	0.000	0.000	0.000
268	B	272	ALA	0	-0.004	-0.023	26.331	0.051	0.051	0.000	0.000	0.000	0.000
269	B	273	ALA	0	-0.069	-0.035	23.549	0.071	0.071	0.000	0.000	0.000	0.000
270	B	274	ARG	1	0.761	0.848	20.757	13.457	13.457	0.000	0.000	0.000	0.000
271	B	275	GLU	-1	-0.920	-0.960	24.271	-10.949	-10.949	0.000	0.000	0.000	0.000
272	B	276	GLU	-1	-0.783	-0.833	25.443	-11.904	-11.904	0.000	0.000	0.000	0.000
273	B	277	ILE	0	-0.004	0.002	29.367	0.272	0.272	0.000	0.000	0.000	0.000
274	B	278	PRO	0	-0.052	-0.020	33.196	0.077	0.077	0.000	0.000	0.000	0.000
275	B	279	GLY	0	0.045	0.026	34.601	0.236	0.236	0.000	0.000	0.000	0.000
276	B	280	ARG	1	0.791	0.855	37.178	7.716	7.716	0.000	0.000	0.000	0.000
277	B	281	ARG	1	0.786	0.860	38.695	7.137	7.137	0.000	0.000	0.000	0.000
278	B	282	GLY	0	0.042	0.046	36.974	-0.020	-0.020	0.000	0.000	0.000	0.000
279	B	283	TYR	0	-0.045	-0.053	33.280	-0.108	-0.108	0.000	0.000	0.000	0.000
280	B	284	PRO	0	0.080	0.046	29.424	0.280	0.280	0.000	0.000	0.000	0.000
281	B	285	GLY	0	0.025	0.010	32.023	0.148	0.148	0.000	0.000	0.000	0.000
282	B	286	TYR	0	-0.077	-0.060	26.730	0.296	0.296	0.000	0.000	0.000	0.000
283	B	287	MET	0	0.005	0.005	31.243	-0.172	-0.172	0.000	0.000	0.000	0.000
284	B	288	TYR	0	-0.006	-0.001	32.296	-0.055	-0.055	0.000	0.000	0.000	0.000
285	B	289	THR	0	0.035	0.004	30.349	0.114	0.114	0.000	0.000	0.000	0.000
286	B	290	ASP	-1	-0.765	-0.834	26.611	-11.870	-11.870	0.000	0.000	0.000	0.000
287	B	291	LEU	0	0.050	0.038	29.138	-0.166	-0.166	0.000	0.000	0.000	0.000
288	B	292	ALA	0	0.004	0.012	31.555	0.050	0.050	0.000	0.000	0.000	0.000
289	B	293	THR	0	-0.097	-0.059	27.047	-0.160	-0.160	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.007	0.013	26.841	-0.287	-0.287	0.000	0.000	0.000	0.000
291	B	295	TYR	0	0.025	-0.022	29.366	0.074	0.074	0.000	0.000	0.000	0.000
292	B	296	GLU	-1	-0.821	-0.892	32.616	-8.397	-8.397	0.000	0.000	0.000	0.000
293	B	297	ARG	1	0.724	0.856	23.641	12.304	12.304	0.000	0.000	0.000	0.000
294	B	298	ALA	0	0.012	-0.003	31.005	-0.052	-0.052	0.000	0.000	0.000	0.000
295	B	299	GLY	0	-0.004	0.006	34.301	0.069	0.069	0.000	0.000	0.000	0.000
296	B	300	VAL	0	-0.008	-0.009	37.144	-0.071	-0.071	0.000	0.000	0.000	0.000
297	B	301	VAL	0	0.005	0.007	34.968	0.018	0.018	0.000	0.000	0.000	0.000
298	B	302	GLU	-1	-0.935	-0.955	38.396	-7.000	-7.000	0.000	0.000	0.000	0.000
299	B	303	GLY	0	-0.020	-0.016	38.943	-0.164	-0.164	0.000	0.000	0.000	0.000
300	B	304	LYS	1	0.830	0.913	33.364	8.836	8.836	0.000	0.000	0.000	0.000
301	B	305	LYS	1	0.772	0.860	38.894	7.455	7.455	0.000	0.000	0.000	0.000
302	B	306	GLY	0	0.026	0.029	36.855	0.148	0.148	0.000	0.000	0.000	0.000
303	B	307	SER	0	-0.087	-0.070	36.706	0.112	0.112	0.000	0.000	0.000	0.000
304	B	308	VAL	0	0.015	0.029	31.779	-0.153	-0.153	0.000	0.000	0.000	0.000
305	B	309	THR	0	0.005	0.007	34.854	0.218	0.218	0.000	0.000	0.000	0.000
306	B	310	GLN	0	-0.031	-0.036	31.607	-0.121	-0.121	0.000	0.000	0.000	0.000
307	B	311	ILE	0	-0.004	0.000	35.680	0.274	0.274	0.000	0.000	0.000	0.000
308	B	312	PRO	0	0.024	0.014	34.646	-0.182	-0.182	0.000	0.000	0.000	0.000
309	B	313	ILE	0	-0.026	-0.002	35.226	0.343	0.343	0.000	0.000	0.000	0.000
310	B	314	LEU	0	0.019	0.009	35.694	-0.266	-0.266	0.000	0.000	0.000	0.000
311	B	315	SER	0	-0.050	-0.045	37.621	0.282	0.282	0.000	0.000	0.000	0.000
312	B	316	MET	0	-0.025	-0.002	39.265	-0.140	-0.140	0.000	0.000	0.000	0.000
313	B	317	PRO	0	-0.021	-0.008	38.989	0.160	0.160	0.000	0.000	0.000	0.000
314	B	318	ASP	-1	-0.886	-0.937	41.592	-7.302	-7.302	0.000	0.000	0.000	0.000
315	B	319	ASP	-1	-0.828	-0.889	44.936	-6.684	-6.684	0.000	0.000	0.000	0.000
316	B	320	ASP	-1	-0.756	-0.838	45.362	-6.877	-6.877	0.000	0.000	0.000	0.000
317	B	321	ARG	1	0.892	0.918	44.455	6.559	6.559	0.000	0.000	0.000	0.000
318	B	322	THR	0	-0.050	-0.042	44.728	-0.057	-0.057	0.000	0.000	0.000	0.000
319	B	323	HIS	0	0.048	0.023	37.786	-0.024	-0.024	0.000	0.000	0.000	0.000
320	B	324	PRO	0	-0.011	-0.027	37.867	0.021	0.021	0.000	0.000	0.000	0.000
321	B	325	ILE	0	0.051	0.047	35.360	-0.039	-0.039	0.000	0.000	0.000	0.000
322	B	326	PRO	0	-0.022	0.004	37.697	-0.068	-0.068	0.000	0.000	0.000	0.000
323	B	327	ASP	-1	-0.810	-0.889	40.634	-7.453	-7.453	0.000	0.000	0.000	0.000
324	B	328	LEU	0	-0.031	-0.021	36.445	0.061	0.061	0.000	0.000	0.000	0.000
325	B	329	THR	0	0.033	0.018	36.935	-0.167	-0.167	0.000	0.000	0.000	0.000
326	B	330	GLY	0	0.013	0.026	38.373	0.039	0.039	0.000	0.000	0.000	0.000
327	B	331	TYR	0	-0.100	-0.043	40.592	0.166	0.166	0.000	0.000	0.000	0.000
328	B	332	ILE	0	-0.024	0.001	35.041	-0.034	-0.034	0.000	0.000	0.000	0.000
329	B	333	THR	0	-0.023	-0.018	37.964	0.037	0.037	0.000	0.000	0.000	0.000
330	B	334	GLU	-1	-0.852	-0.927	40.169	-7.624	-7.624	0.000	0.000	0.000	0.000
331	B	335	GLY	0	-0.011	-0.022	43.153	0.189	0.189	0.000	0.000	0.000	0.000
332	B	336	GLN	0	-0.022	0.001	43.291	0.002	0.002	0.000	0.000	0.000	0.000
333	B	337	ILE	0	0.037	0.030	43.435	0.217	0.217	0.000	0.000	0.000	0.000
334	B	338	GLN	0	0.028	0.008	44.767	-0.244	-0.244	0.000	0.000	0.000	0.000
335	B	339	LEU	0	-0.017	-0.008	43.651	0.157	0.157	0.000	0.000	0.000	0.000
336	B	340	SER	0	0.019	0.021	47.493	-0.026	-0.026	0.000	0.000	0.000	0.000
337	B	341	ARG	1	0.821	0.845	45.526	6.957	6.957	0.000	0.000	0.000	0.000
338	B	342	GLU	-1	-0.875	-0.922	51.412	-5.462	-5.462	0.000	0.000	0.000	0.000
339	B	343	LEU	0	0.003	-0.002	52.746	0.102	0.102	0.000	0.000	0.000	0.000
340	B	344	HIS	0	0.073	0.030	48.029	0.019	0.019	0.000	0.000	0.000	0.000
341	B	345	ARG	1	0.866	0.925	52.469	5.740	5.740	0.000	0.000	0.000	0.000
342	B	346	LYS	1	0.821	0.918	55.566	5.561	5.561	0.000	0.000	0.000	0.000
343	B	347	GLY	0	0.029	0.026	55.244	0.088	0.088	0.000	0.000	0.000	0.000
344	B	348	ILE	0	-0.062	-0.019	53.845	0.074	0.074	0.000	0.000	0.000	0.000
345	B	349	TYR	0	-0.029	-0.003	45.776	-0.136	-0.136	0.000	0.000	0.000	0.000
346	B	350	PRO	0	0.068	0.033	47.722	0.096	0.096	0.000	0.000	0.000	0.000
347	B	351	PRO	0	0.000	-0.002	47.952	0.092	0.092	0.000	0.000	0.000	0.000
348	B	352	ILE	0	-0.021	-0.017	46.694	-0.031	-0.031	0.000	0.000	0.000	0.000
349	B	353	ASP	-1	-0.835	-0.936	49.936	-5.923	-5.923	0.000	0.000	0.000	0.000
350	B	354	PRO	0	-0.010	-0.008	51.691	-0.106	-0.106	0.000	0.000	0.000	0.000
351	B	355	LEU	0	-0.012	0.005	53.540	0.001	0.001	0.000	0.000	0.000	0.000
352	B	356	PRO	0	0.008	0.008	50.692	-0.005	-0.005	0.000	0.000	0.000	0.000
353	B	357	SER	0	-0.042	-0.011	48.809	-0.218	-0.218	0.000	0.000	0.000	0.000
354	B	358	LEU	0	0.021	0.010	48.204	0.120	0.120	0.000	0.000	0.000	0.000
355	B	359	SER	0	0.025	0.022	46.652	-0.199	-0.199	0.000	0.000	0.000	0.000
356	B	360	ARG	1	0.883	0.923	43.805	7.234	7.234	0.000	0.000	0.000	0.000
357	B	361	LEU	0	0.005	0.008	43.162	0.060	0.060	0.000	0.000	0.000	0.000
358	B	362	MET	0	0.012	0.033	47.477	0.074	0.074	0.000	0.000	0.000	0.000
359	B	363	ASN	0	0.025	-0.008	49.656	0.154	0.154	0.000	0.000	0.000	0.000
360	B	364	ASN	0	-0.056	-0.022	47.156	0.164	0.164	0.000	0.000	0.000	0.000
361	B	365	GLY	0	0.028	0.029	48.599	-0.042	-0.042	0.000	0.000	0.000	0.000
362	B	366	VAL	0	0.002	0.003	49.241	0.022	0.022	0.000	0.000	0.000	0.000
363	B	367	GLY	0	0.013	0.010	52.553	0.014	0.014	0.000	0.000	0.000	0.000
364	B	368	LYS	1	0.973	0.969	55.382	5.322	5.322	0.000	0.000	0.000	0.000
365	B	369	GLY	0	0.010	0.008	54.903	-0.032	-0.032	0.000	0.000	0.000	0.000
366	B	370	LYS	1	0.814	0.924	50.259	6.106	6.106	0.000	0.000	0.000	0.000
367	B	371	THR	0	-0.011	-0.029	51.594	-0.060	-0.060	0.000	0.000	0.000	0.000
368	B	372	ARG	1	0.886	0.905	54.012	5.332	5.332	0.000	0.000	0.000	0.000
369	B	373	GLU	-1	-0.888	-0.947	57.850	-5.252	-5.252	0.000	0.000	0.000	0.000
370	B	374	ASP	-1	-0.736	-0.812	60.160	-5.206	-5.206	0.000	0.000	0.000	0.000
371	B	375	HIS	0	0.013	0.042	52.379	0.047	0.047	0.000	0.000	0.000	0.000
372	B	376	LYS	1	0.848	0.898	56.615	5.560	5.560	0.000	0.000	0.000	0.000
373	B	377	GLN	0	0.089	0.038	57.672	0.010	0.010	0.000	0.000	0.000	0.000
374	B	378	VAL	0	0.014	0.010	59.744	0.045	0.045	0.000	0.000	0.000	0.000
375	B	379	SER	0	0.013	0.017	55.160	0.022	0.022	0.000	0.000	0.000	0.000
376	B	380	ASP	-1	-0.821	-0.892	58.000	-5.450	-5.450	0.000	0.000	0.000	0.000
377	B	381	GLN	0	-0.002	-0.016	59.953	0.052	0.052	0.000	0.000	0.000	0.000
378	B	382	LEU	0	0.005	0.001	58.247	0.054	0.054	0.000	0.000	0.000	0.000
379	B	383	TYR	0	-0.031	-0.011	55.228	0.058	0.058	0.000	0.000	0.000	0.000
380	B	384	SER	0	0.002	0.001	59.435	0.048	0.048	0.000	0.000	0.000	0.000
381	B	385	ALA	0	-0.016	-0.003	62.764	0.069	0.069	0.000	0.000	0.000	0.000
382	B	386	TYR	0	-0.026	-0.031	57.783	0.012	0.012	0.000	0.000	0.000	0.000
383	B	387	ALA	0	0.009	0.001	60.685	0.012	0.012	0.000	0.000	0.000	0.000
384	B	388	ASN	0	-0.016	-0.001	62.216	0.037	0.037	0.000	0.000	0.000	0.000
385	B	389	GLY	0	0.049	0.026	65.433	0.063	0.063	0.000	0.000	0.000	0.000
386	B	390	VAL	0	-0.035	-0.027	60.264	0.033	0.033	0.000	0.000	0.000	0.000
387	B	391	ASP	-1	-0.874	-0.934	63.280	-5.140	-5.140	0.000	0.000	0.000	0.000
388	B	392	ILE	0	0.001	0.001	65.591	0.047	0.047	0.000	0.000	0.000	0.000
389	B	393	ARG	1	0.790	0.857	61.675	5.146	5.146	0.000	0.000	0.000	0.000
390	B	394	LYS	1	0.793	0.891	61.814	5.182	5.182	0.000	0.000	0.000	0.000
391	B	395	LEU	0	-0.034	-0.015	67.253	0.028	0.028	0.000	0.000	0.000	0.000
392	B	396	VAL	0	-0.046	-0.006	70.379	0.074	0.074	0.000	0.000	0.000	0.000
393	B	397	ALA	0	-0.003	0.018	67.122	-0.009	-0.009	0.000	0.000	0.000	0.000
394	B	398	ILE	0	-0.032	-0.025	66.228	-0.026	-0.026	0.000	0.000	0.000	0.000
395	B	399	ILE	0	-0.029	-0.017	70.444	0.032	0.032	0.000	0.000	0.000	0.000
396	B	400	GLY	0	0.005	-0.003	74.065	0.061	0.061	0.000	0.000	0.000	0.000
397	B	401	GLU	-1	-0.935	-0.958	73.324	-4.436	-4.436	0.000	0.000	0.000	0.000
398	B	402	ASP	-1	-0.831	-0.900	75.260	-4.117	-4.117	0.000	0.000	0.000	0.000
399	B	403	ALA	0	-0.009	0.020	76.446	0.057	0.057	0.000	0.000	0.000	0.000
400	B	404	LEU	0	-0.037	-0.019	72.882	-0.040	-0.040	0.000	0.000	0.000	0.000
401	B	405	THR	0	-0.036	-0.051	76.806	0.069	0.069	0.000	0.000	0.000	0.000
402	B	406	GLU	-1	-0.833	-0.907	77.039	-4.181	-4.181	0.000	0.000	0.000	0.000
403	B	407	ASN	0	0.002	-0.020	74.467	-0.084	-0.084	0.000	0.000	0.000	0.000
404	B	408	ASP	-1	-0.793	-0.876	72.824	-4.416	-4.416	0.000	0.000	0.000	0.000
405	B	409	ARG	1	0.847	0.896	72.031	4.123	4.123	0.000	0.000	0.000	0.000
406	B	410	ARG	1	0.821	0.899	72.139	4.159	4.159	0.000	0.000	0.000	0.000
407	B	411	TYR	0	-0.037	-0.038	67.811	-0.112	-0.112	0.000	0.000	0.000	0.000
408	B	412	LEU	0	-0.015	0.007	67.619	-0.094	-0.094	0.000	0.000	0.000	0.000
409	B	413	GLN	0	-0.013	-0.031	67.316	-0.012	-0.012	0.000	0.000	0.000	0.000
410	B	414	PHE	0	-0.036	-0.009	62.965	-0.070	-0.070	0.000	0.000	0.000	0.000
411	B	415	ALA	0	0.007	-0.002	63.325	-0.096	-0.096	0.000	0.000	0.000	0.000
412	B	416	ASP	-1	-0.812	-0.890	62.643	-4.952	-4.952	0.000	0.000	0.000	0.000
413	B	417	ALA	0	-0.008	-0.006	63.316	-0.070	-0.070	0.000	0.000	0.000	0.000
414	B	418	PHE	0	0.032	0.006	57.036	-0.089	-0.089	0.000	0.000	0.000	0.000
415	B	419	GLU	-1	-0.765	-0.840	58.375	-5.466	-5.466	0.000	0.000	0.000	0.000
416	B	420	ARG	1	0.823	0.904	58.095	5.325	5.325	0.000	0.000	0.000	0.000
417	B	421	PHE	0	0.012	0.000	59.813	-0.012	-0.012	0.000	0.000	0.000	0.000
418	B	422	PHE	0	0.001	0.012	55.290	-0.074	-0.074	0.000	0.000	0.000	0.000
419	B	423	ILE	0	-0.003	-0.003	53.208	-0.097	-0.097	0.000	0.000	0.000	0.000
420	B	424	ASN	0	-0.045	-0.018	53.675	-0.192	-0.192	0.000	0.000	0.000	0.000
421	B	425	GLN	0	-0.026	-0.017	50.929	0.146	0.146	0.000	0.000	0.000	0.000
422	B	426	GLY	0	-0.005	-0.002	51.615	-0.005	-0.005	0.000	0.000	0.000	0.000
423	B	427	GLN	0	0.024	-0.007	45.575	-0.164	-0.164	0.000	0.000	0.000	0.000
424	B	428	GLN	0	0.022	0.021	49.562	0.005	0.005	0.000	0.000	0.000	0.000
425	B	429	ASN	0	0.020	0.003	47.526	-0.106	-0.106	0.000	0.000	0.000	0.000
426	B	430	ARG	1	0.797	0.901	50.210	5.867	5.867	0.000	0.000	0.000	0.000
427	B	431	SER	0	0.024	-0.023	51.441	-0.090	-0.090	0.000	0.000	0.000	0.000
428	B	432	ILE	0	0.012	0.002	51.914	0.062	0.062	0.000	0.000	0.000	0.000
429	B	433	GLU	-1	-0.790	-0.903	53.736	-5.732	-5.732	0.000	0.000	0.000	0.000
430	B	434	GLU	-1	-0.805	-0.864	55.331	-5.651	-5.651	0.000	0.000	0.000	0.000
431	B	435	SER	0	-0.051	-0.026	53.974	0.051	0.051	0.000	0.000	0.000	0.000
432	B	436	LEU	0	-0.008	-0.012	56.490	0.072	0.072	0.000	0.000	0.000	0.000
433	B	437	GLN	0	-0.035	-0.006	58.999	0.045	0.045	0.000	0.000	0.000	0.000
434	B	438	ILE	0	0.004	-0.001	57.717	0.097	0.097	0.000	0.000	0.000	0.000
435	B	439	ALA	0	-0.002	0.003	59.322	0.063	0.063	0.000	0.000	0.000	0.000
436	B	440	TRP	0	0.004	-0.014	61.289	0.117	0.117	0.000	0.000	0.000	0.000
437	B	441	ALA	0	-0.017	0.010	64.442	0.096	0.096	0.000	0.000	0.000	0.000
438	B	442	LEU	0	-0.014	0.000	61.472	0.064	0.064	0.000	0.000	0.000	0.000
439	B	443	LEU	0	-0.005	-0.020	63.211	0.073	0.073	0.000	0.000	0.000	0.000
440	B	444	SER	0	-0.026	-0.035	66.572	0.077	0.077	0.000	0.000	0.000	0.000
441	B	445	MET	0	-0.058	-0.009	67.339	0.064	0.064	0.000	0.000	0.000	0.000
442	B	446	LEU	0	-0.004	0.014	67.820	0.069	0.069	0.000	0.000	0.000	0.000
443	B	447	PRO	0	0.048	0.026	71.775	0.007	0.007	0.000	0.000	0.000	0.000
444	B	448	GLN	0	0.059	0.030	72.646	-0.026	-0.026	0.000	0.000	0.000	0.000
445	B	449	GLY	0	-0.013	0.002	72.723	-0.034	-0.034	0.000	0.000	0.000	0.000
446	B	450	GLU	-1	-0.755	-0.851	70.728	-4.417	-4.417	0.000	0.000	0.000	0.000
447	B	451	LEU	0	-0.059	-0.004	67.380	-0.076	-0.076	0.000	0.000	0.000	0.000
448	B	452	LYS	1	0.829	0.880	68.710	4.450	4.450	0.000	0.000	0.000	0.000
449	B	453	ARG	1	0.880	0.946	63.519	5.010	5.010	0.000	0.000	0.000	0.000
450	B	454	ILE	0	-0.026	-0.010	64.467	-0.076	-0.076	0.000	0.000	0.000	0.000
451	B	455	SER	0	-0.030	-0.007	66.365	0.047	0.047	0.000	0.000	0.000	0.000
452	B	456	LYS	1	0.945	0.938	68.401	4.281	4.281	0.000	0.000	0.000	0.000
453	B	457	ASP	-1	-0.823	-0.901	68.501	-4.655	-4.655	0.000	0.000	0.000	0.000
454	B	458	HIS	0	-0.037	-0.034	63.231	0.007	0.007	0.000	0.000	0.000	0.000
455	B	459	ILE	0	-0.017	-0.003	67.766	-0.009	-0.009	0.000	0.000	0.000	0.000
456	B	460	GLY	0	-0.022	-0.007	69.830	0.013	0.013	0.000	0.000	0.000	0.000
457	B	461	LYS	1	0.820	0.922	64.324	4.963	4.963	0.000	0.000	0.000	0.000
458	B	462	TYR	0	-0.050	-0.044	62.687	-0.011	-0.011	0.000	0.000	0.000	0.000
459	B	463	TYR	0	-0.008	-0.014	67.907	0.014	0.014	0.000	0.000	0.000	0.000
460	B	464	GLY	0	-0.034	0.001	70.375	0.068	0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:LYS)