FMO DATABASE

FMODB ID: 4L3KN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8439548.786018
FMO2-HF: Nuclear repulsion	8262007.31227
FMO2-HF: Total energy	-177541.473748
FMO2-MP2: Total energy	-178066.219997

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.
-315.197	-310.227	17.836	-10.921	-11.883	-0.114

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 : 0.883 / q_NPA : 0.944

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	-0.832	-0.898	1.897	-133.166	-129.628	8.514	-6.181	-5.871	-0.068
4	B	8	TYR	0	-0.099	-0.068	5.162	5.587	5.712	-0.001	-0.005	-0.119	0.000
5	B	9	THR	0	0.048	-0.001	8.393	-0.595	-0.595	0.000	0.000	0.000	0.000
6	B	10	GLY	0	0.016	0.038	10.686	1.798	1.798	0.000	0.000	0.000	0.000
7	B	11	ILE	0	-0.002	0.007	10.790	0.755	0.755	0.000	0.000	0.000	0.000
8	B	12	THR	0	0.019	0.004	14.823	0.831	0.831	0.000	0.000	0.000	0.000
9	B	13	TYR	0	-0.022	-0.016	17.759	1.376	1.376	0.000	0.000	0.000	0.000
10	B	14	ILE	0	0.008	0.004	15.828	-0.875	-0.875	0.000	0.000	0.000	0.000
11	B	15	SER	0	-0.043	-0.015	19.139	0.966	0.966	0.000	0.000	0.000	0.000
12	B	16	GLY	0	0.020	0.019	21.523	-0.098	-0.098	0.000	0.000	0.000	0.000
13	B	17	PRO	0	0.018	-0.001	19.220	-0.535	-0.535	0.000	0.000	0.000	0.000
14	B	18	LEU	0	-0.012	0.007	17.583	-1.232	-1.232	0.000	0.000	0.000	0.000
15	B	19	LEU	0	0.015	0.007	11.842	0.377	0.377	0.000	0.000	0.000	0.000
16	B	20	PHE	0	0.003	0.009	15.801	-0.312	-0.312	0.000	0.000	0.000	0.000
17	B	21	VAL	0	-0.037	-0.024	10.822	-0.483	-0.483	0.000	0.000	0.000	0.000
18	B	22	GLU	-1	-0.857	-0.942	14.140	-16.770	-16.770	0.000	0.000	0.000	0.000
19	B	23	ASN	0	-0.081	-0.050	13.481	-1.421	-1.421	0.000	0.000	0.000	0.000
20	B	24	ALA	0	0.064	0.017	11.193	-1.811	-1.811	0.000	0.000	0.000	0.000
21	B	25	LYS	1	0.826	0.913	12.332	15.956	15.956	0.000	0.000	0.000	0.000
22	B	26	ASP	-1	-0.807	-0.856	9.517	-26.625	-26.625	0.000	0.000	0.000	0.000
23	B	27	LEU	0	-0.058	-0.008	7.083	-1.573	-1.573	0.000	0.000	0.000	0.000
24	B	28	ALA	0	0.046	0.032	10.727	2.121	2.121	0.000	0.000	0.000	0.000
25	B	29	TYR	0	0.017	-0.015	12.830	-0.866	-0.866	0.000	0.000	0.000	0.000
26	B	30	GLY	0	-0.008	0.002	14.987	0.550	0.550	0.000	0.000	0.000	0.000
27	B	31	ALA	0	-0.016	0.006	9.404	-0.341	-0.341	0.000	0.000	0.000	0.000
28	B	32	ILE	0	-0.014	-0.001	8.982	0.748	0.748	0.000	0.000	0.000	0.000
29	B	33	VAL	0	-0.035	-0.028	6.494	-3.598	-3.598	0.000	0.000	0.000	0.000
30	B	34	ASP	-1	-0.855	-0.938	4.155	-46.811	-46.662	-0.001	-0.016	-0.131	0.000
31	B	35	ILE	0	-0.034	-0.023	5.742	-3.327	-3.327	0.000	0.000	0.000	0.000
32	B	36	LYS	1	0.957	0.992	5.915	42.775	42.775	0.000	0.000	0.000	0.000
33	B	37	ASP	-1	-0.720	-0.823	8.227	-22.115	-22.115	0.000	0.000	0.000	0.000
34	B	38	GLY	0	0.071	0.032	11.572	-0.891	-0.891	0.000	0.000	0.000	0.000
35	B	39	THR	0	-0.165	-0.117	13.925	0.221	0.221	0.000	0.000	0.000	0.000
36	B	40	GLY	0	-0.019	-0.003	11.045	0.683	0.683	0.000	0.000	0.000	0.000
37	B	41	ARG	1	0.788	0.880	10.511	17.797	17.797	0.000	0.000	0.000	0.000
38	B	42	VAL	0	-0.034	-0.027	6.537	-1.225	-1.225	0.000	0.000	0.000	0.000
39	B	43	ARG	1	0.759	0.854	8.890	24.288	24.288	0.000	0.000	0.000	0.000
40	B	44	GLY	0	0.057	0.034	9.084	-3.548	-3.548	0.000	0.000	0.000	0.000
41	B	45	GLY	0	0.045	0.018	10.617	2.221	2.221	0.000	0.000	0.000	0.000
42	B	46	GLN	0	-0.100	-0.051	11.329	-0.699	-0.699	0.000	0.000	0.000	0.000
43	B	47	VAL	0	0.001	0.005	10.819	1.011	1.011	0.000	0.000	0.000	0.000
44	B	48	ILE	0	-0.029	-0.009	13.516	0.907	0.907	0.000	0.000	0.000	0.000
45	B	49	GLU	-1	-0.915	-0.969	16.583	-13.579	-13.579	0.000	0.000	0.000	0.000
46	B	50	VAL	0	-0.009	-0.009	14.217	-1.205	-1.205	0.000	0.000	0.000	0.000
47	B	51	SER	0	-0.042	-0.004	17.251	1.205	1.205	0.000	0.000	0.000	0.000
48	B	52	GLU	-1	-0.893	-0.952	17.893	-15.152	-15.152	0.000	0.000	0.000	0.000
49	B	53	GLU	-1	-0.906	-0.948	18.660	-14.586	-14.586	0.000	0.000	0.000	0.000
50	B	54	TYR	0	-0.016	-0.016	16.517	-0.494	-0.494	0.000	0.000	0.000	0.000
51	B	55	ALA	0	-0.028	-0.007	13.239	0.645	0.645	0.000	0.000	0.000	0.000
52	B	56	VAL	0	0.014	0.014	15.246	-0.569	-0.569	0.000	0.000	0.000	0.000
53	B	57	ILE	0	-0.021	-0.017	10.407	-0.418	-0.418	0.000	0.000	0.000	0.000
54	B	58	GLN	0	0.022	0.012	14.352	0.951	0.951	0.000	0.000	0.000	0.000
55	B	59	VAL	0	-0.020	-0.030	13.360	-1.021	-1.021	0.000	0.000	0.000	0.000
56	B	60	PHE	0	-0.069	-0.039	12.603	1.204	1.204	0.000	0.000	0.000	0.000
57	B	61	GLU	-1	-0.870	-0.937	13.676	-21.883	-21.883	0.000	0.000	0.000	0.000
58	B	62	GLU	-1	-0.831	-0.895	17.072	-17.568	-17.568	0.000	0.000	0.000	0.000
59	B	63	THR	0	0.092	0.042	16.934	-1.329	-1.329	0.000	0.000	0.000	0.000
60	B	64	THR	0	-0.024	-0.028	17.676	-0.279	-0.279	0.000	0.000	0.000	0.000
61	B	65	GLY	0	0.005	0.015	17.265	-0.630	-0.630	0.000	0.000	0.000	0.000
62	B	66	LEU	0	-0.027	0.016	12.503	-0.625	-0.625	0.000	0.000	0.000	0.000
63	B	67	ASP	-1	-0.793	-0.875	15.061	-19.040	-19.040	0.000	0.000	0.000	0.000
64	B	68	LEU	0	-0.011	-0.014	15.027	-1.170	-1.170	0.000	0.000	0.000	0.000
65	B	69	ALA	0	-0.057	-0.020	15.880	-0.350	-0.350	0.000	0.000	0.000	0.000
66	B	70	THR	0	-0.125	-0.094	13.516	-0.607	-0.607	0.000	0.000	0.000	0.000
67	B	71	THR	0	0.009	0.009	10.611	-1.468	-1.468	0.000	0.000	0.000	0.000
68	B	72	SER	0	-0.067	-0.045	5.565	2.912	2.912	0.000	0.000	0.000	0.000
69	B	73	VAL	0	0.017	0.013	6.492	-2.143	-2.143	0.000	0.000	0.000	0.000
70	B	74	SER	0	-0.008	-0.001	1.975	-26.530	-27.688	9.162	-3.830	-4.174	-0.038
71	B	75	LEU	0	0.016	0.011	3.439	3.727	4.489	0.033	-0.197	-0.598	-0.002
72	B	76	VAL	0	-0.020	0.013	3.102	-11.815	-10.300	0.130	-0.692	-0.953	-0.006
73	B	77	GLU	-1	-0.808	-0.879	5.250	-20.136	-20.097	-0.001	0.000	-0.037	0.000
74	B	78	ASP	-1	-0.885	-0.951	8.515	-23.687	-23.687	0.000	0.000	0.000	0.000
75	B	79	VAL	0	-0.006	-0.004	11.091	1.591	1.591	0.000	0.000	0.000	0.000
76	B	80	ALA	0	0.053	0.028	13.078	-0.849	-0.849	0.000	0.000	0.000	0.000
77	B	81	ARG	1	0.827	0.903	12.645	21.688	21.688	0.000	0.000	0.000	0.000
78	B	82	LEU	0	0.014	0.003	15.001	-0.715	-0.715	0.000	0.000	0.000	0.000
79	B	83	GLY	0	-0.038	-0.018	16.584	0.408	0.408	0.000	0.000	0.000	0.000
80	B	84	VAL	0	0.027	0.007	17.634	0.401	0.401	0.000	0.000	0.000	0.000
81	B	85	SER	0	0.023	0.000	21.376	0.046	0.046	0.000	0.000	0.000	0.000
82	B	86	LYS	1	0.930	0.960	24.345	9.990	9.990	0.000	0.000	0.000	0.000
83	B	87	GLU	-1	-0.925	-0.956	25.795	-10.064	-10.064	0.000	0.000	0.000	0.000
84	B	88	MET	0	-0.059	-0.018	21.787	-0.157	-0.157	0.000	0.000	0.000	0.000
85	B	89	LEU	0	0.030	0.014	26.250	0.057	0.057	0.000	0.000	0.000	0.000
86	B	90	GLY	0	-0.021	-0.004	29.395	-0.108	-0.108	0.000	0.000	0.000	0.000
87	B	91	ARG	1	0.722	0.847	23.185	12.424	12.424	0.000	0.000	0.000	0.000
88	B	92	ARG	1	0.889	0.922	25.868	10.872	10.872	0.000	0.000	0.000	0.000
89	B	93	PHE	0	-0.032	0.004	20.617	-0.314	-0.314	0.000	0.000	0.000	0.000
90	B	94	ASN	0	0.004	-0.016	18.866	0.159	0.159	0.000	0.000	0.000	0.000
91	B	95	GLY	0	0.012	0.019	20.943	-0.114	-0.114	0.000	0.000	0.000	0.000
92	B	96	ILE	0	-0.039	-0.023	14.222	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	97	GLY	0	0.019	-0.008	16.899	-0.592	-0.592	0.000	0.000	0.000	0.000
94	B	98	LYS	1	0.838	0.942	14.157	19.173	19.173	0.000	0.000	0.000	0.000
95	B	99	PRO	0	0.007	-0.015	18.028	0.550	0.550	0.000	0.000	0.000	0.000
96	B	100	ILE	0	-0.004	0.005	20.865	-0.295	-0.295	0.000	0.000	0.000	0.000
97	B	101	ASP	-1	-0.778	-0.877	23.746	-11.914	-11.914	0.000	0.000	0.000	0.000
98	B	102	GLY	0	-0.026	-0.005	25.038	0.406	0.406	0.000	0.000	0.000	0.000
99	B	103	LEU	0	-0.036	-0.003	25.181	0.206	0.206	0.000	0.000	0.000	0.000
100	B	104	PRO	0	0.007	-0.001	22.265	-0.574	-0.574	0.000	0.000	0.000	0.000
101	B	105	PRO	0	0.020	-0.002	17.365	0.306	0.306	0.000	0.000	0.000	0.000
102	B	106	ILE	0	-0.010	0.011	19.471	0.268	0.268	0.000	0.000	0.000	0.000
103	B	107	THR	0	0.019	-0.002	18.754	-0.988	-0.988	0.000	0.000	0.000	0.000
104	B	108	PRO	0	-0.081	-0.019	16.789	0.613	0.613	0.000	0.000	0.000	0.000
105	B	109	GLU	-1	-0.878	-0.945	19.918	-12.500	-12.500	0.000	0.000	0.000	0.000
106	B	110	LYS	1	0.785	0.877	19.580	12.130	12.130	0.000	0.000	0.000	0.000
107	B	111	ARG	1	0.844	0.890	11.904	21.955	21.955	0.000	0.000	0.000	0.000
108	B	112	LEU	0	0.012	0.004	17.460	0.037	0.037	0.000	0.000	0.000	0.000
109	B	113	PRO	0	0.028	0.006	17.821	-0.597	-0.597	0.000	0.000	0.000	0.000
110	B	114	ILE	0	0.043	0.022	17.267	0.830	0.830	0.000	0.000	0.000	0.000
111	B	115	THR	0	-0.023	-0.010	20.069	0.487	0.487	0.000	0.000	0.000	0.000
112	B	116	GLY	0	-0.003	0.018	22.017	0.602	0.602	0.000	0.000	0.000	0.000
113	B	117	LEU	0	-0.016	-0.023	24.325	-0.196	-0.196	0.000	0.000	0.000	0.000
114	B	118	PRO	0	-0.004	0.017	27.059	0.227	0.227	0.000	0.000	0.000	0.000
115	B	119	LEU	0	0.033	0.014	30.682	0.054	0.054	0.000	0.000	0.000	0.000
116	B	120	ASN	0	0.024	0.003	33.134	0.280	0.280	0.000	0.000	0.000	0.000
117	B	121	PRO	0	0.035	-0.001	35.414	0.124	0.124	0.000	0.000	0.000	0.000
118	B	122	VAL	0	-0.015	-0.010	38.812	0.151	0.151	0.000	0.000	0.000	0.000
119	B	123	ALA	0	-0.013	0.006	36.530	0.106	0.106	0.000	0.000	0.000	0.000
120	B	124	ARG	1	0.801	0.898	36.306	8.498	8.498	0.000	0.000	0.000	0.000
121	B	125	ARG	1	0.937	0.945	39.753	7.578	7.578	0.000	0.000	0.000	0.000
122	B	126	LYS	1	0.868	0.934	42.670	6.428	6.428	0.000	0.000	0.000	0.000
123	B	127	PRO	0	0.013	0.012	41.784	0.069	0.069	0.000	0.000	0.000	0.000
124	B	128	GLU	-1	-0.868	-0.913	44.198	-6.651	-6.651	0.000	0.000	0.000	0.000
125	B	129	GLN	0	0.029	0.010	45.040	0.206	0.206	0.000	0.000	0.000	0.000
126	B	130	PHE	0	0.022	0.012	45.599	-0.140	-0.140	0.000	0.000	0.000	0.000
127	B	131	ILE	0	-0.008	-0.003	40.801	-0.071	-0.071	0.000	0.000	0.000	0.000
128	B	132	GLN	0	0.027	0.036	45.111	0.178	0.178	0.000	0.000	0.000	0.000
129	B	133	THR	0	0.005	-0.053	44.137	-0.136	-0.136	0.000	0.000	0.000	0.000
130	B	134	GLY	0	0.051	0.028	45.896	-0.090	-0.090	0.000	0.000	0.000	0.000
131	B	135	ILE	0	-0.020	-0.002	46.184	0.119	0.119	0.000	0.000	0.000	0.000
132	B	136	SER	0	0.015	0.006	49.818	0.001	0.001	0.000	0.000	0.000	0.000
133	B	137	THR	0	0.040	0.010	51.340	0.004	0.004	0.000	0.000	0.000	0.000
134	B	138	ILE	0	0.032	0.018	45.245	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	139	ASP	-1	-0.748	-0.834	48.427	-6.536	-6.536	0.000	0.000	0.000	0.000
136	B	140	VAL	0	-0.029	-0.021	50.456	0.042	0.042	0.000	0.000	0.000	0.000
137	B	141	MET	0	-0.038	-0.012	53.125	0.065	0.065	0.000	0.000	0.000	0.000
138	B	142	ASN	0	-0.066	-0.037	48.854	0.000	0.000	0.000	0.000	0.000	0.000
139	B	143	THR	0	-0.037	-0.025	48.013	-0.118	-0.118	0.000	0.000	0.000	0.000
140	B	144	LEU	0	0.088	0.064	41.004	-0.045	-0.045	0.000	0.000	0.000	0.000
141	B	145	VAL	0	-0.061	-0.033	44.359	0.115	0.115	0.000	0.000	0.000	0.000
142	B	146	ARG	1	0.854	0.885	41.233	7.041	7.041	0.000	0.000	0.000	0.000
143	B	147	GLY	0	-0.012	-0.002	38.608	0.093	0.093	0.000	0.000	0.000	0.000
144	B	148	GLN	0	-0.026	-0.009	39.198	-0.041	-0.041	0.000	0.000	0.000	0.000
145	B	149	LYS	1	0.826	0.906	36.751	8.023	8.023	0.000	0.000	0.000	0.000
146	B	150	LEU	0	-0.018	-0.011	38.995	0.162	0.162	0.000	0.000	0.000	0.000
147	B	151	PRO	0	0.023	0.016	38.740	-0.054	-0.054	0.000	0.000	0.000	0.000
148	B	152	ILE	0	0.006	-0.006	40.139	0.255	0.255	0.000	0.000	0.000	0.000
149	B	153	PHE	0	-0.015	-0.024	40.851	-0.169	-0.169	0.000	0.000	0.000	0.000
150	B	154	SER	0	0.048	0.000	41.668	0.266	0.266	0.000	0.000	0.000	0.000
151	B	155	GLY	0	0.060	0.016	43.568	0.040	0.040	0.000	0.000	0.000	0.000
152	B	156	SER	0	0.061	0.032	41.199	-0.050	-0.050	0.000	0.000	0.000	0.000
153	B	157	GLY	0	-0.015	0.002	42.807	0.218	0.218	0.000	0.000	0.000	0.000
154	B	158	LEU	0	-0.041	-0.022	45.125	0.066	0.066	0.000	0.000	0.000	0.000
155	B	159	PRO	0	0.016	0.026	43.387	-0.163	-0.163	0.000	0.000	0.000	0.000
156	B	160	ALA	0	0.023	0.001	40.194	0.049	0.049	0.000	0.000	0.000	0.000
157	B	161	ASN	0	0.008	0.004	37.424	-0.216	-0.216	0.000	0.000	0.000	0.000
158	B	162	GLU	-1	-0.825	-0.918	39.543	-7.553	-7.553	0.000	0.000	0.000	0.000
159	B	163	ILE	0	0.036	0.023	42.610	0.054	0.054	0.000	0.000	0.000	0.000
160	B	164	ALA	0	-0.035	-0.017	37.492	-0.013	-0.013	0.000	0.000	0.000	0.000
161	B	165	ALA	0	0.014	-0.009	38.741	-0.075	-0.075	0.000	0.000	0.000	0.000
162	B	166	GLN	0	-0.058	-0.013	39.673	-0.016	-0.016	0.000	0.000	0.000	0.000
163	B	167	ILE	0	0.015	-0.004	40.913	0.077	0.077	0.000	0.000	0.000	0.000
164	B	168	ALA	0	0.010	0.014	37.376	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	169	ARG	1	0.835	0.898	39.265	7.287	7.287	0.000	0.000	0.000	0.000
166	B	170	GLN	0	-0.113	-0.052	41.594	0.137	0.137	0.000	0.000	0.000	0.000
167	B	171	ALA	0	-0.001	0.003	41.012	0.108	0.108	0.000	0.000	0.000	0.000
168	B	172	THR	0	-0.010	0.000	42.691	-0.109	-0.109	0.000	0.000	0.000	0.000
169	B	173	VAL	0	-0.001	0.015	42.157	0.087	0.087	0.000	0.000	0.000	0.000
170	B	174	ARG	1	0.757	0.841	44.902	6.171	6.171	0.000	0.000	0.000	0.000
171	B	175	PRO	0	0.081	0.044	46.250	0.111	0.111	0.000	0.000	0.000	0.000
172	B	176	ASP	-1	-0.859	-0.919	48.994	-6.005	-6.005	0.000	0.000	0.000	0.000
173	B	177	LEU	0	-0.066	-0.032	51.864	0.145	0.145	0.000	0.000	0.000	0.000
174	B	178	SER	0	-0.014	-0.025	48.811	0.092	0.092	0.000	0.000	0.000	0.000
175	B	179	GLY	0	-0.107	-0.034	51.978	0.004	0.004	0.000	0.000	0.000	0.000
176	B	180	GLU	-1	-0.869	-0.933	46.370	-6.812	-6.812	0.000	0.000	0.000	0.000
177	B	181	GLY	0	-0.010	-0.002	47.895	0.032	0.032	0.000	0.000	0.000	0.000
178	B	182	GLU	-1	-0.921	-0.978	43.688	-7.236	-7.236	0.000	0.000	0.000	0.000
179	B	183	LYS	1	0.869	0.925	42.929	6.792	6.792	0.000	0.000	0.000	0.000
180	B	184	GLU	-1	-0.882	-0.922	40.310	-7.271	-7.271	0.000	0.000	0.000	0.000
181	B	185	GLU	-1	-0.793	-0.879	40.703	-7.304	-7.304	0.000	0.000	0.000	0.000
182	B	186	PRO	0	0.037	0.050	36.635	0.055	0.055	0.000	0.000	0.000	0.000
183	B	187	PHE	0	0.012	-0.014	37.945	-0.110	-0.110	0.000	0.000	0.000	0.000
184	B	188	ALA	0	-0.008	-0.005	33.101	-0.044	-0.044	0.000	0.000	0.000	0.000
185	B	189	VAL	0	-0.025	-0.009	34.108	0.072	0.072	0.000	0.000	0.000	0.000
186	B	190	VAL	0	-0.010	-0.002	28.080	-0.234	-0.234	0.000	0.000	0.000	0.000
187	B	191	PHE	0	-0.008	-0.003	30.557	0.144	0.144	0.000	0.000	0.000	0.000
188	B	192	ALA	0	0.045	0.018	27.638	-0.428	-0.428	0.000	0.000	0.000	0.000
189	B	193	ALA	0	-0.025	-0.023	28.374	0.342	0.342	0.000	0.000	0.000	0.000
190	B	194	MET	0	-0.025	-0.023	27.045	-0.507	-0.507	0.000	0.000	0.000	0.000
191	B	195	GLY	0	0.001	-0.003	27.803	0.395	0.395	0.000	0.000	0.000	0.000
192	B	196	ILE	0	-0.020	0.001	29.319	0.413	0.413	0.000	0.000	0.000	0.000
193	B	197	THR	0	0.024	-0.022	30.452	-0.312	-0.312	0.000	0.000	0.000	0.000
194	B	198	GLN	0	0.066	0.019	30.313	-0.148	-0.148	0.000	0.000	0.000	0.000
195	B	199	ARG	1	0.903	0.938	32.594	8.177	8.177	0.000	0.000	0.000	0.000
196	B	200	GLU	-1	-0.775	-0.861	34.452	-8.696	-8.696	0.000	0.000	0.000	0.000
197	B	201	LEU	0	-0.010	0.008	28.757	0.087	0.087	0.000	0.000	0.000	0.000
198	B	202	SER	0	-0.005	-0.009	32.710	0.057	0.057	0.000	0.000	0.000	0.000
199	B	203	TYR	0	-0.074	-0.038	34.956	0.122	0.122	0.000	0.000	0.000	0.000
200	B	204	PHE	0	0.051	0.014	33.641	0.127	0.127	0.000	0.000	0.000	0.000
201	B	205	ILE	0	0.008	0.012	30.100	0.012	0.012	0.000	0.000	0.000	0.000
202	B	206	GLN	0	0.028	0.016	34.207	0.260	0.260	0.000	0.000	0.000	0.000
203	B	207	GLU	-1	-0.771	-0.853	37.752	-7.369	-7.369	0.000	0.000	0.000	0.000
204	B	208	PHE	0	-0.024	-0.015	34.260	0.153	0.153	0.000	0.000	0.000	0.000
205	B	209	GLU	-1	-0.870	-0.927	33.598	-9.281	-9.281	0.000	0.000	0.000	0.000
206	B	210	ARG	1	0.775	0.878	37.695	7.598	7.598	0.000	0.000	0.000	0.000
207	B	211	THR	0	-0.043	-0.037	41.124	0.182	0.182	0.000	0.000	0.000	0.000
208	B	212	GLY	0	0.032	0.020	38.857	0.072	0.072	0.000	0.000	0.000	0.000
209	B	213	ALA	0	0.008	0.011	38.332	-0.101	-0.101	0.000	0.000	0.000	0.000
210	B	214	LEU	0	0.003	0.000	31.124	-0.107	-0.107	0.000	0.000	0.000	0.000
211	B	215	SER	0	-0.061	-0.027	33.388	-0.254	-0.254	0.000	0.000	0.000	0.000
212	B	216	ARG	1	0.905	0.967	34.187	7.841	7.841	0.000	0.000	0.000	0.000
213	B	217	SER	0	-0.006	-0.020	32.433	0.101	0.101	0.000	0.000	0.000	0.000
214	B	218	VAL	0	0.011	0.012	25.861	-0.177	-0.177	0.000	0.000	0.000	0.000
215	B	219	LEU	0	-0.040	-0.019	28.097	0.077	0.077	0.000	0.000	0.000	0.000
216	B	220	PHE	0	0.012	-0.001	21.382	-0.448	-0.448	0.000	0.000	0.000	0.000
217	B	221	LEU	0	-0.010	-0.007	25.640	0.346	0.346	0.000	0.000	0.000	0.000
218	B	222	ASN	0	0.064	0.024	23.400	-0.133	-0.133	0.000	0.000	0.000	0.000
219	B	223	LYS	1	0.790	0.872	25.091	13.112	13.112	0.000	0.000	0.000	0.000
220	B	224	ALA	0	-0.021	-0.024	26.596	-0.328	-0.328	0.000	0.000	0.000	0.000
221	B	225	ASP	-1	-0.863	-0.923	26.481	-12.062	-12.062	0.000	0.000	0.000	0.000
222	B	226	ASP	-1	-0.817	-0.876	22.293	-13.763	-13.763	0.000	0.000	0.000	0.000
223	B	227	PRO	0	0.040	0.024	18.376	0.404	0.404	0.000	0.000	0.000	0.000
224	B	228	THR	0	0.038	-0.011	21.160	-0.418	-0.418	0.000	0.000	0.000	0.000
225	B	229	ILE	0	0.032	0.031	17.319	0.433	0.433	0.000	0.000	0.000	0.000
226	B	230	GLU	-1	-0.761	-0.904	17.908	-16.891	-16.891	0.000	0.000	0.000	0.000
227	B	231	ARG	1	0.821	0.927	20.501	12.347	12.347	0.000	0.000	0.000	0.000
228	B	232	ILE	0	0.011	-0.002	22.051	0.430	0.430	0.000	0.000	0.000	0.000
229	B	233	LEU	0	0.027	0.002	16.807	0.293	0.293	0.000	0.000	0.000	0.000
230	B	234	THR	0	-0.007	-0.005	21.137	0.204	0.204	0.000	0.000	0.000	0.000
231	B	235	PRO	0	0.010	0.002	23.555	0.155	0.155	0.000	0.000	0.000	0.000
232	B	236	ARG	1	0.855	0.906	22.066	12.925	12.925	0.000	0.000	0.000	0.000
233	B	237	MET	0	-0.040	0.033	17.252	-0.047	-0.047	0.000	0.000	0.000	0.000
234	B	238	ALA	0	0.033	0.008	22.232	0.208	0.208	0.000	0.000	0.000	0.000
235	B	239	LEU	0	0.000	-0.003	25.837	0.314	0.314	0.000	0.000	0.000	0.000
236	B	240	THR	0	-0.004	-0.003	21.175	0.164	0.164	0.000	0.000	0.000	0.000
237	B	241	VAL	0	-0.011	-0.017	23.363	0.160	0.160	0.000	0.000	0.000	0.000
238	B	242	ALA	0	-0.010	-0.002	25.475	0.353	0.353	0.000	0.000	0.000	0.000
239	B	243	GLU	-1	-0.792	-0.883	26.769	-10.991	-10.991	0.000	0.000	0.000	0.000
240	B	244	TYR	0	-0.034	-0.004	25.511	0.233	0.233	0.000	0.000	0.000	0.000
241	B	245	LEU	0	0.001	-0.008	27.662	0.274	0.274	0.000	0.000	0.000	0.000
242	B	246	ALA	0	0.021	0.023	30.261	0.313	0.313	0.000	0.000	0.000	0.000
243	B	247	PHE	0	-0.038	-0.030	30.999	0.307	0.307	0.000	0.000	0.000	0.000
244	B	248	GLU	-1	-0.821	-0.906	26.868	-11.319	-11.319	0.000	0.000	0.000	0.000
245	B	249	HIS	0	-0.054	-0.029	29.081	-0.086	-0.086	0.000	0.000	0.000	0.000
246	B	250	ASP	-1	-0.855	-0.912	33.011	-8.230	-8.230	0.000	0.000	0.000	0.000
247	B	251	TYR	0	0.026	0.014	33.106	0.155	0.155	0.000	0.000	0.000	0.000
248	B	252	HIS	0	-0.004	0.031	35.576	-0.122	-0.122	0.000	0.000	0.000	0.000
249	B	253	VAL	0	-0.013	-0.010	31.591	-0.042	-0.042	0.000	0.000	0.000	0.000
250	B	254	LEU	0	-0.021	-0.012	34.993	0.167	0.167	0.000	0.000	0.000	0.000
251	B	255	VAL	0	-0.014	-0.015	30.579	-0.177	-0.177	0.000	0.000	0.000	0.000
252	B	256	ILE	0	-0.003	0.007	33.106	0.266	0.266	0.000	0.000	0.000	0.000
253	B	257	LEU	0	0.000	0.004	29.674	-0.320	-0.320	0.000	0.000	0.000	0.000
254	B	258	THR	0	0.008	0.021	32.274	0.319	0.319	0.000	0.000	0.000	0.000
255	B	259	ASP	-1	-0.747	-0.840	31.892	-9.110	-9.110	0.000	0.000	0.000	0.000
256	B	260	MET	0	0.031	-0.022	30.325	-0.247	-0.247	0.000	0.000	0.000	0.000
257	B	261	THR	0	-0.010	-0.018	32.894	-0.211	-0.211	0.000	0.000	0.000	0.000
258	B	262	ASN	0	0.002	0.001	30.739	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	263	TYR	0	-0.065	-0.058	25.913	-0.535	-0.535	0.000	0.000	0.000	0.000
260	B	264	SER	0	0.009	-0.005	29.057	-0.250	-0.250	0.000	0.000	0.000	0.000
261	B	265	GLU	-1	-0.849	-0.898	30.970	-9.467	-9.467	0.000	0.000	0.000	0.000
262	B	266	ALA	0	-0.009	0.004	26.045	-0.130	-0.130	0.000	0.000	0.000	0.000
263	B	267	LEU	0	-0.023	-0.008	26.193	-0.325	-0.325	0.000	0.000	0.000	0.000
264	B	268	ARG	1	0.877	0.890	27.342	9.428	9.428	0.000	0.000	0.000	0.000
265	B	269	GLU	-1	-0.870	-0.864	25.804	-12.340	-12.340	0.000	0.000	0.000	0.000
266	B	270	ILE	0	-0.037	-0.035	21.630	-0.255	-0.255	0.000	0.000	0.000	0.000
267	B	271	GLY	0	0.015	-0.010	24.359	-0.388	-0.388	0.000	0.000	0.000	0.000
268	B	272	ALA	0	-0.042	-0.036	27.133	0.177	0.177	0.000	0.000	0.000	0.000
269	B	273	ALA	0	-0.067	-0.027	24.118	0.076	0.076	0.000	0.000	0.000	0.000
270	B	274	ARG	1	0.789	0.884	21.054	13.243	13.243	0.000	0.000	0.000	0.000
271	B	275	GLU	-1	-0.944	-0.977	24.689	-10.820	-10.820	0.000	0.000	0.000	0.000
272	B	276	GLU	-1	-0.782	-0.828	25.848	-11.716	-11.716	0.000	0.000	0.000	0.000
273	B	277	ILE	0	-0.004	-0.003	29.812	0.234	0.234	0.000	0.000	0.000	0.000
274	B	278	PRO	0	-0.049	-0.022	33.640	0.051	0.051	0.000	0.000	0.000	0.000
275	B	279	GLY	0	0.028	0.011	34.923	0.238	0.238	0.000	0.000	0.000	0.000
276	B	280	ARG	1	0.845	0.889	37.173	7.695	7.695	0.000	0.000	0.000	0.000
277	B	281	ARG	1	0.753	0.835	38.888	7.036	7.036	0.000	0.000	0.000	0.000
278	B	282	GLY	0	0.029	0.036	37.490	-0.026	-0.026	0.000	0.000	0.000	0.000
279	B	283	TYR	0	-0.051	-0.049	33.626	-0.100	-0.100	0.000	0.000	0.000	0.000
280	B	284	PRO	0	0.092	0.063	29.867	0.242	0.242	0.000	0.000	0.000	0.000
281	B	285	GLY	0	0.034	0.010	32.337	0.161	0.161	0.000	0.000	0.000	0.000
282	B	286	TYR	0	-0.099	-0.062	27.031	0.317	0.317	0.000	0.000	0.000	0.000
283	B	287	MET	0	0.028	0.014	31.423	-0.250	-0.250	0.000	0.000	0.000	0.000
284	B	288	TYR	0	0.002	0.002	32.810	-0.057	-0.057	0.000	0.000	0.000	0.000
285	B	289	THR	0	0.042	0.001	30.514	0.111	0.111	0.000	0.000	0.000	0.000
286	B	290	ASP	-1	-0.749	-0.818	27.045	-11.728	-11.728	0.000	0.000	0.000	0.000
287	B	291	LEU	0	0.062	0.044	29.699	-0.134	-0.134	0.000	0.000	0.000	0.000
288	B	292	ALA	0	0.001	0.017	31.975	0.025	0.025	0.000	0.000	0.000	0.000
289	B	293	THR	0	-0.111	-0.075	27.701	-0.138	-0.138	0.000	0.000	0.000	0.000
290	B	294	ILE	0	-0.010	-0.010	27.222	-0.293	-0.293	0.000	0.000	0.000	0.000
291	B	295	TYR	0	0.019	-0.023	29.862	0.048	0.048	0.000	0.000	0.000	0.000
292	B	296	GLU	-1	-0.837	-0.908	33.088	-8.356	-8.356	0.000	0.000	0.000	0.000
293	B	297	ARG	1	0.727	0.866	23.955	12.190	12.190	0.000	0.000	0.000	0.000
294	B	298	ALA	0	0.006	-0.014	31.495	-0.083	-0.083	0.000	0.000	0.000	0.000
295	B	299	GLY	0	-0.005	0.010	34.496	0.105	0.105	0.000	0.000	0.000	0.000
296	B	300	VAL	0	-0.016	-0.019	36.950	-0.098	-0.098	0.000	0.000	0.000	0.000
297	B	301	VAL	0	-0.001	0.000	35.307	0.040	0.040	0.000	0.000	0.000	0.000
298	B	302	GLU	-1	-0.942	-0.962	38.695	-7.046	-7.046	0.000	0.000	0.000	0.000
299	B	303	GLY	0	-0.023	-0.011	39.357	-0.148	-0.148	0.000	0.000	0.000	0.000
300	B	304	LYS	1	0.836	0.910	33.239	8.904	8.904	0.000	0.000	0.000	0.000
301	B	305	LYS	1	0.838	0.904	38.765	7.348	7.348	0.000	0.000	0.000	0.000
302	B	306	GLY	0	0.004	0.031	36.712	0.118	0.118	0.000	0.000	0.000	0.000
303	B	307	SER	0	-0.085	-0.082	36.556	0.085	0.085	0.000	0.000	0.000	0.000
304	B	308	VAL	0	0.021	0.033	31.908	-0.150	-0.150	0.000	0.000	0.000	0.000
305	B	309	THR	0	0.030	0.020	35.009	0.233	0.233	0.000	0.000	0.000	0.000
306	B	310	GLN	0	-0.022	-0.021	31.885	-0.112	-0.112	0.000	0.000	0.000	0.000
307	B	311	ILE	0	-0.009	-0.013	35.841	0.292	0.292	0.000	0.000	0.000	0.000
308	B	312	PRO	0	0.005	0.009	34.750	-0.151	-0.151	0.000	0.000	0.000	0.000
309	B	313	ILE	0	-0.015	-0.001	35.668	0.344	0.344	0.000	0.000	0.000	0.000
310	B	314	LEU	0	0.005	0.013	36.153	-0.271	-0.271	0.000	0.000	0.000	0.000
311	B	315	SER	0	-0.027	-0.012	38.076	0.265	0.265	0.000	0.000	0.000	0.000
312	B	316	MET	0	-0.014	0.004	39.723	-0.131	-0.131	0.000	0.000	0.000	0.000
313	B	317	PRO	0	-0.011	-0.011	39.641	0.125	0.125	0.000	0.000	0.000	0.000
314	B	318	ASP	-1	-0.899	-0.945	42.180	-7.198	-7.198	0.000	0.000	0.000	0.000
315	B	319	ASP	-1	-0.832	-0.887	45.595	-6.644	-6.644	0.000	0.000	0.000	0.000
316	B	320	ASP	-1	-0.743	-0.811	45.505	-6.785	-6.785	0.000	0.000	0.000	0.000
317	B	321	ARG	1	0.949	0.958	45.003	6.551	6.551	0.000	0.000	0.000	0.000
318	B	322	THR	0	-0.073	-0.055	45.353	-0.060	-0.060	0.000	0.000	0.000	0.000
319	B	323	HIS	0	0.039	0.016	38.406	-0.050	-0.050	0.000	0.000	0.000	0.000
320	B	324	PRO	0	-0.001	-0.017	38.402	-0.007	-0.007	0.000	0.000	0.000	0.000
321	B	325	ILE	0	0.046	0.035	35.809	-0.034	-0.034	0.000	0.000	0.000	0.000
322	B	326	PRO	0	0.001	0.003	38.132	-0.086	-0.086	0.000	0.000	0.000	0.000
323	B	327	ASP	-1	-0.818	-0.885	40.909	-7.374	-7.374	0.000	0.000	0.000	0.000
324	B	328	LEU	0	-0.028	-0.017	36.706	0.059	0.059	0.000	0.000	0.000	0.000
325	B	329	THR	0	0.029	0.009	37.197	-0.101	-0.101	0.000	0.000	0.000	0.000
326	B	330	GLY	0	-0.016	0.005	38.573	0.037	0.037	0.000	0.000	0.000	0.000
327	B	331	TYR	0	-0.087	-0.034	41.058	0.184	0.184	0.000	0.000	0.000	0.000
328	B	332	ILE	0	-0.064	-0.008	35.436	0.002	0.002	0.000	0.000	0.000	0.000
329	B	333	THR	0	-0.049	-0.035	37.725	0.047	0.047	0.000	0.000	0.000	0.000
330	B	334	GLU	-1	-0.831	-0.925	40.138	-7.601	-7.601	0.000	0.000	0.000	0.000
331	B	335	GLY	0	-0.044	-0.029	43.279	0.178	0.178	0.000	0.000	0.000	0.000
332	B	336	GLN	0	-0.017	-0.020	43.841	0.013	0.013	0.000	0.000	0.000	0.000
333	B	337	ILE	0	0.027	0.022	44.063	0.201	0.201	0.000	0.000	0.000	0.000
334	B	338	GLN	0	0.005	0.003	45.123	-0.269	-0.269	0.000	0.000	0.000	0.000
335	B	339	LEU	0	-0.003	0.001	44.242	0.122	0.122	0.000	0.000	0.000	0.000
336	B	340	SER	0	0.007	0.019	48.036	-0.009	-0.009	0.000	0.000	0.000	0.000
337	B	341	ARG	1	0.825	0.847	46.065	6.875	6.875	0.000	0.000	0.000	0.000
338	B	342	GLU	-1	-0.957	-0.987	51.846	-5.468	-5.468	0.000	0.000	0.000	0.000
339	B	343	LEU	0	-0.006	-0.009	53.413	0.111	0.111	0.000	0.000	0.000	0.000
340	B	344	HIS	0	0.087	0.037	48.761	0.016	0.016	0.000	0.000	0.000	0.000
341	B	345	ARG	1	0.935	0.992	53.090	5.725	5.725	0.000	0.000	0.000	0.000
342	B	346	LYS	1	0.800	0.905	56.136	5.489	5.489	0.000	0.000	0.000	0.000
343	B	347	GLY	0	0.010	-0.011	55.764	0.079	0.079	0.000	0.000	0.000	0.000
344	B	348	ILE	0	-0.101	-0.032	53.994	-0.008	-0.008	0.000	0.000	0.000	0.000
345	B	349	TYR	0	-0.017	-0.003	46.025	-0.136	-0.136	0.000	0.000	0.000	0.000
346	B	350	PRO	0	-0.002	0.006	47.980	0.095	0.095	0.000	0.000	0.000	0.000
347	B	351	PRO	0	0.014	0.000	48.362	0.083	0.083	0.000	0.000	0.000	0.000
348	B	352	ILE	0	0.004	0.003	47.125	-0.086	-0.086	0.000	0.000	0.000	0.000
349	B	353	ASP	-1	-0.858	-0.956	50.715	-5.953	-5.953	0.000	0.000	0.000	0.000
350	B	354	PRO	0	0.011	-0.009	52.593	-0.075	-0.075	0.000	0.000	0.000	0.000
351	B	355	LEU	0	-0.025	-0.003	53.847	-0.017	-0.017	0.000	0.000	0.000	0.000
352	B	356	PRO	0	-0.019	-0.004	51.325	-0.001	-0.001	0.000	0.000	0.000	0.000
353	B	357	SER	0	-0.065	-0.012	49.388	-0.199	-0.199	0.000	0.000	0.000	0.000
354	B	358	LEU	0	0.051	0.020	48.823	0.122	0.122	0.000	0.000	0.000	0.000
355	B	359	SER	0	0.020	0.037	46.985	-0.207	-0.207	0.000	0.000	0.000	0.000
356	B	360	ARG	1	0.921	0.945	44.614	7.136	7.136	0.000	0.000	0.000	0.000
357	B	361	LEU	0	-0.005	0.010	43.112	0.097	0.097	0.000	0.000	0.000	0.000
358	B	362	MET	0	0.046	0.042	47.438	0.056	0.056	0.000	0.000	0.000	0.000
359	B	363	ASN	0	0.000	-0.019	49.893	0.123	0.123	0.000	0.000	0.000	0.000
360	B	364	ASN	0	-0.047	-0.025	47.573	0.189	0.189	0.000	0.000	0.000	0.000
361	B	365	GLY	0	0.037	0.010	48.861	-0.083	-0.083	0.000	0.000	0.000	0.000
362	B	366	VAL	0	-0.027	0.010	49.836	0.008	0.008	0.000	0.000	0.000	0.000
363	B	367	GLY	0	-0.001	-0.005	53.104	0.007	0.007	0.000	0.000	0.000	0.000
364	B	368	LYS	1	0.984	0.978	55.650	5.263	5.263	0.000	0.000	0.000	0.000
365	B	369	GLY	0	-0.007	0.003	55.233	-0.037	-0.037	0.000	0.000	0.000	0.000
366	B	370	LYS	1	0.872	0.970	50.568	6.112	6.112	0.000	0.000	0.000	0.000
367	B	371	THR	0	-0.001	-0.036	52.008	-0.059	-0.059	0.000	0.000	0.000	0.000
368	B	372	ARG	1	0.870	0.923	54.428	5.313	5.313	0.000	0.000	0.000	0.000
369	B	373	GLU	-1	-0.920	-0.984	58.088	-5.324	-5.324	0.000	0.000	0.000	0.000
370	B	374	ASP	-1	-0.750	-0.828	60.287	-5.168	-5.168	0.000	0.000	0.000	0.000
371	B	375	HIS	0	-0.006	0.023	52.750	0.039	0.039	0.000	0.000	0.000	0.000
372	B	376	LYS	1	0.847	0.903	56.767	5.569	5.569	0.000	0.000	0.000	0.000
373	B	377	GLN	0	0.098	0.052	58.006	0.022	0.022	0.000	0.000	0.000	0.000
374	B	378	VAL	0	0.007	0.014	60.226	0.040	0.040	0.000	0.000	0.000	0.000
375	B	379	SER	0	0.011	0.011	55.353	0.038	0.038	0.000	0.000	0.000	0.000
376	B	380	ASP	-1	-0.809	-0.885	58.397	-5.468	-5.468	0.000	0.000	0.000	0.000
377	B	381	GLN	0	-0.017	-0.017	60.078	0.046	0.046	0.000	0.000	0.000	0.000
378	B	382	LEU	0	0.023	0.003	58.697	0.037	0.037	0.000	0.000	0.000	0.000
379	B	383	TYR	0	-0.006	0.011	56.077	0.034	0.034	0.000	0.000	0.000	0.000
380	B	384	SER	0	0.005	0.010	59.862	0.069	0.069	0.000	0.000	0.000	0.000
381	B	385	ALA	0	-0.020	-0.015	63.136	0.054	0.054	0.000	0.000	0.000	0.000
382	B	386	TYR	0	-0.034	-0.032	58.235	0.004	0.004	0.000	0.000	0.000	0.000
383	B	387	ALA	0	0.002	-0.004	61.024	0.013	0.013	0.000	0.000	0.000	0.000
384	B	388	ASN	0	-0.027	-0.015	62.576	0.037	0.037	0.000	0.000	0.000	0.000
385	B	389	GLY	0	0.049	0.028	65.376	0.072	0.072	0.000	0.000	0.000	0.000
386	B	390	VAL	0	-0.078	-0.048	60.880	0.025	0.025	0.000	0.000	0.000	0.000
387	B	391	ASP	-1	-0.890	-0.968	64.127	-5.055	-5.055	0.000	0.000	0.000	0.000
388	B	392	ILE	0	0.002	0.010	66.320	0.059	0.059	0.000	0.000	0.000	0.000
389	B	393	ARG	1	0.800	0.873	62.179	5.114	5.114	0.000	0.000	0.000	0.000
390	B	394	LYS	1	0.866	0.945	61.478	5.217	5.217	0.000	0.000	0.000	0.000
391	B	395	LEU	0	-0.018	-0.005	67.419	0.031	0.031	0.000	0.000	0.000	0.000
392	B	396	VAL	0	-0.070	-0.012	70.915	0.065	0.065	0.000	0.000	0.000	0.000
393	B	397	ALA	0	0.021	0.014	67.991	-0.016	-0.016	0.000	0.000	0.000	0.000
394	B	398	ILE	0	-0.040	-0.026	66.471	0.021	0.021	0.000	0.000	0.000	0.000
395	B	399	ILE	0	-0.039	-0.016	70.588	0.027	0.027	0.000	0.000	0.000	0.000
396	B	400	GLY	0	0.020	-0.001	74.327	0.046	0.046	0.000	0.000	0.000	0.000
397	B	401	GLU	-1	-0.951	-0.964	73.741	-4.398	-4.398	0.000	0.000	0.000	0.000
398	B	402	ASP	-1	-0.829	-0.895	75.881	-4.094	-4.094	0.000	0.000	0.000	0.000
399	B	403	ALA	0	-0.039	-0.005	76.572	0.061	0.061	0.000	0.000	0.000	0.000
400	B	404	LEU	0	-0.047	-0.031	73.322	-0.043	-0.043	0.000	0.000	0.000	0.000
401	B	405	THR	0	-0.042	-0.046	77.518	0.064	0.064	0.000	0.000	0.000	0.000
402	B	406	GLU	-1	-0.822	-0.894	78.429	-4.137	-4.137	0.000	0.000	0.000	0.000
403	B	407	ASN	0	0.021	-0.020	74.937	-0.068	-0.068	0.000	0.000	0.000	0.000
404	B	408	ASP	-1	-0.823	-0.886	73.275	-4.389	-4.389	0.000	0.000	0.000	0.000
405	B	409	ARG	1	0.866	0.905	72.815	4.122	4.122	0.000	0.000	0.000	0.000
406	B	410	ARG	1	0.825	0.885	73.060	4.144	4.144	0.000	0.000	0.000	0.000
407	B	411	TYR	0	-0.069	-0.059	68.345	-0.103	-0.103	0.000	0.000	0.000	0.000
408	B	412	LEU	0	-0.002	0.014	68.193	-0.090	-0.090	0.000	0.000	0.000	0.000
409	B	413	GLN	0	-0.013	-0.020	67.993	-0.013	-0.013	0.000	0.000	0.000	0.000
410	B	414	PHE	0	-0.028	-0.005	63.648	-0.046	-0.046	0.000	0.000	0.000	0.000
411	B	415	ALA	0	-0.020	-0.017	63.766	-0.097	-0.097	0.000	0.000	0.000	0.000
412	B	416	ASP	-1	-0.823	-0.907	63.046	-4.913	-4.913	0.000	0.000	0.000	0.000
413	B	417	ALA	0	0.006	-0.005	63.399	-0.081	-0.081	0.000	0.000	0.000	0.000
414	B	418	PHE	0	0.060	0.030	57.509	-0.078	-0.078	0.000	0.000	0.000	0.000
415	B	419	GLU	-1	-0.769	-0.842	58.765	-5.439	-5.439	0.000	0.000	0.000	0.000
416	B	420	ARG	1	0.874	0.940	58.754	5.269	5.269	0.000	0.000	0.000	0.000
417	B	421	PHE	0	0.007	0.000	60.048	-0.027	-0.027	0.000	0.000	0.000	0.000
418	B	422	PHE	0	0.023	0.018	55.581	-0.088	-0.088	0.000	0.000	0.000	0.000
419	B	423	ILE	0	0.009	-0.004	53.769	-0.092	-0.092	0.000	0.000	0.000	0.000
420	B	424	ASN	0	-0.030	-0.002	54.027	-0.185	-0.185	0.000	0.000	0.000	0.000
421	B	425	GLN	0	-0.004	-0.001	51.456	0.130	0.130	0.000	0.000	0.000	0.000
422	B	426	GLY	0	-0.007	-0.004	52.062	-0.008	-0.008	0.000	0.000	0.000	0.000
423	B	427	GLN	0	0.027	-0.003	46.211	-0.188	-0.188	0.000	0.000	0.000	0.000
424	B	428	GLN	0	0.005	0.019	50.237	-0.008	-0.008	0.000	0.000	0.000	0.000
425	B	429	ASN	0	0.032	0.010	47.563	-0.061	-0.061	0.000	0.000	0.000	0.000
426	B	430	ARG	1	0.797	0.899	50.528	5.841	5.841	0.000	0.000	0.000	0.000
427	B	431	SER	0	0.010	-0.021	51.902	-0.075	-0.075	0.000	0.000	0.000	0.000
428	B	432	ILE	0	0.031	-0.008	52.325	0.101	0.101	0.000	0.000	0.000	0.000
429	B	433	GLU	-1	-0.789	-0.897	53.969	-5.693	-5.693	0.000	0.000	0.000	0.000
430	B	434	GLU	-1	-0.810	-0.872	55.320	-5.649	-5.649	0.000	0.000	0.000	0.000
431	B	435	SER	0	-0.044	-0.023	54.259	0.047	0.047	0.000	0.000	0.000	0.000
432	B	436	LEU	0	-0.006	-0.017	56.824	0.073	0.073	0.000	0.000	0.000	0.000
433	B	437	GLN	0	-0.048	-0.015	59.366	0.047	0.047	0.000	0.000	0.000	0.000
434	B	438	ILE	0	0.004	0.001	58.334	0.098	0.098	0.000	0.000	0.000	0.000
435	B	439	ALA	0	0.007	0.014	59.600	0.062	0.062	0.000	0.000	0.000	0.000
436	B	440	TRP	0	-0.008	-0.023	61.550	0.113	0.113	0.000	0.000	0.000	0.000
437	B	441	ALA	0	-0.020	0.007	64.772	0.097	0.097	0.000	0.000	0.000	0.000
438	B	442	LEU	0	-0.027	-0.003	61.580	0.041	0.041	0.000	0.000	0.000	0.000
439	B	443	LEU	0	-0.005	-0.015	63.890	0.067	0.067	0.000	0.000	0.000	0.000
440	B	444	SER	0	-0.048	-0.037	66.863	0.069	0.069	0.000	0.000	0.000	0.000
441	B	445	MET	0	-0.040	0.000	67.983	0.062	0.062	0.000	0.000	0.000	0.000
442	B	446	LEU	0	-0.020	-0.002	68.002	0.071	0.071	0.000	0.000	0.000	0.000
443	B	447	PRO	0	0.043	0.022	71.984	0.014	0.014	0.000	0.000	0.000	0.000
444	B	448	GLN	0	0.074	0.021	73.200	-0.037	-0.037	0.000	0.000	0.000	0.000
445	B	449	GLY	0	-0.037	-0.014	72.925	-0.045	-0.045	0.000	0.000	0.000	0.000
446	B	450	GLU	-1	-0.823	-0.879	71.785	-4.408	-4.408	0.000	0.000	0.000	0.000
447	B	451	LEU	0	0.001	0.003	67.576	-0.075	-0.075	0.000	0.000	0.000	0.000
448	B	452	LYS	1	0.884	0.937	69.036	4.450	4.450	0.000	0.000	0.000	0.000
449	B	453	ARG	1	0.865	0.940	63.896	5.016	5.016	0.000	0.000	0.000	0.000
450	B	454	ILE	0	-0.002	-0.005	64.677	-0.083	-0.083	0.000	0.000	0.000	0.000
451	B	455	SER	0	-0.016	0.005	66.577	0.049	0.049	0.000	0.000	0.000	0.000
452	B	456	LYS	1	0.942	0.944	68.552	4.276	4.276	0.000	0.000	0.000	0.000
453	B	457	ASP	-1	-0.852	-0.925	69.042	-4.636	-4.636	0.000	0.000	0.000	0.000
454	B	458	HIS	0	-0.022	-0.025	63.738	0.004	0.004	0.000	0.000	0.000	0.000
455	B	459	ILE	0	-0.001	-0.003	68.018	-0.005	-0.005	0.000	0.000	0.000	0.000
456	B	460	GLY	0	-0.006	-0.003	69.906	-0.001	-0.001	0.000	0.000	0.000	0.000
457	B	461	LYS	1	0.871	0.951	65.099	4.906	4.906	0.000	0.000	0.000	0.000
458	B	462	TYR	0	-0.032	-0.020	62.998	0.016	0.016	0.000	0.000	0.000	0.000
459	B	463	TYR	0	-0.036	-0.004	67.815	0.003	0.003	0.000	0.000	0.000	0.000
460	B	464	GLY	0	-0.034	-0.008	70.247	0.064	0.064	0.000	0.000	0.000	0.000

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