FMO DATABASE

FMODB ID: VQJQ1

Calculation Name: 3B9N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B9N

Chain ID: A

ChEMBL ID:

UniProt ID: A4IU28

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	OptH
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	433
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8428874.59558
FMO2-HF: Nuclear repulsion	8254707.376247
FMO2-HF: Total energy	-174167.219333
FMO2-MP2: Total energy	-174678.447973

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:3: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.
-133.463	-131.025	0.014	-1.006	-1.445	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.995 / q_NPA : 0.980

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	ILE	0	0.034	0.026	3.702	-0.495	1.139	-0.007	-0.700	-0.927	0.001
4	A	6	HIS	0	-0.069	-0.037	6.347	0.263	0.263	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.001	-0.009	8.663	0.582	0.582	0.000	0.000	0.000	0.000
6	A	8	ASN	0	0.012	0.034	12.275	1.368	1.368	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.047	0.029	15.488	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	10	PHE	0	-0.028	-0.010	18.887	0.447	0.447	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.760	-0.881	21.360	-10.129	-10.129	0.000	0.000	0.000	0.000
10	A	12	MET	0	-0.010	0.001	24.837	0.081	0.081	0.000	0.000	0.000	0.000
11	A	13	ASN	0	0.040	0.026	28.114	0.118	0.118	0.000	0.000	0.000	0.000
12	A	14	CYS	0	0.000	0.006	31.131	0.246	0.246	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.000	0.016	32.810	-0.155	-0.155	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.055	0.023	32.892	-0.244	-0.244	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.073	0.030	25.068	0.358	0.358	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.025	0.004	26.059	0.065	0.065	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.018	0.017	28.872	0.218	0.218	0.000	0.000	0.000	0.000
18	A	20	HIS	0	-0.012	-0.016	30.518	0.222	0.222	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.067	0.036	34.119	0.041	0.041	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.046	0.001	31.029	0.163	0.163	0.000	0.000	0.000	0.000
21	A	23	TRP	0	-0.049	0.004	34.816	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.876	0.926	36.149	7.551	7.551	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.050	-0.004	33.667	0.151	0.151	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.008	-0.013	36.748	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.938	-0.966	32.838	-8.942	-8.942	0.000	0.000	0.000	0.000
26	A	28	ASN	0	0.006	0.020	32.000	-0.523	-0.523	0.000	0.000	0.000	0.000
27	A	29	GLN	0	0.059	0.023	32.472	0.164	0.164	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.801	0.901	28.387	9.598	9.598	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.008	-0.007	33.833	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.800	0.892	32.841	8.877	8.877	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.007	0.022	33.037	0.000	0.000	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.019	-0.007	34.080	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.856	-0.926	36.072	-7.998	-7.998	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.031	0.007	32.681	-0.233	-0.233	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.043	-0.037	32.533	-0.349	-0.349	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.013	0.000	28.107	-0.274	-0.274	0.000	0.000	0.000	0.000
37	A	39	TRP	0	0.027	-0.009	26.766	-0.533	-0.533	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.009	0.004	27.432	-0.325	-0.325	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.845	-0.916	27.309	-9.576	-9.576	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.020	0.013	23.552	-0.487	-0.487	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.016	-0.002	23.147	-0.578	-0.578	0.000	0.000	0.000	0.000
42	A	44	GLN	0	0.003	-0.012	22.473	-0.384	-0.384	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.046	-0.021	21.873	-0.484	-0.484	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.005	-0.016	19.300	-0.671	-0.671	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.703	-0.823	17.907	-14.449	-14.449	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.930	0.976	17.551	11.786	11.786	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.008	-0.007	16.727	-0.514	-0.514	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.779	0.894	12.553	16.324	16.324	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.036	0.029	13.076	-1.108	-1.108	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.749	-0.803	10.267	-21.335	-21.335	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.004	-0.015	13.458	0.585	0.585	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.027	0.014	16.846	-0.204	-0.204	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.050	-0.025	18.442	0.362	0.362	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.018	-0.010	20.538	0.259	0.259	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.008	0.014	24.273	0.034	0.034	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.898	-0.990	25.924	-8.640	-8.640	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.043	-0.006	29.600	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.064	0.040	32.776	0.103	0.103	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.022	-0.017	35.885	0.227	0.227	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.041	-0.027	37.287	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.022	-0.020	32.245	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.941	-0.984	38.949	-6.757	-6.757	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.006	0.034	39.764	0.138	0.138	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.071	-0.100	41.011	0.163	0.163	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.893	0.943	42.869	6.273	6.273	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.079	-0.051	45.756	0.232	0.232	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.031	0.020	45.836	0.084	0.084	0.000	0.000	0.000	0.000
68	A	70	ARG	1	1.037	1.022	43.249	6.115	6.115	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.976	-0.983	43.485	-6.225	-6.225	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.030	-0.015	41.380	0.018	0.018	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.057	0.038	39.419	-0.102	-0.102	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.021	0.010	40.388	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.892	0.950	42.438	6.324	6.324	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.931	-0.975	39.175	-7.310	-7.310	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.010	0.009	38.043	-0.195	-0.195	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.101	-0.053	34.983	-0.245	-0.245	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.011	-0.022	30.867	0.109	0.109	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.002	0.031	34.769	0.093	0.093	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.032	-0.036	38.066	0.091	0.091	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.012	-0.007	33.350	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.037	-0.001	34.433	0.314	0.314	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.799	-0.924	32.625	-8.683	-8.683	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.031	0.019	28.042	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.007	-0.013	28.586	-0.220	-0.220	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.096	-0.033	30.046	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.021	0.004	28.868	0.084	0.084	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.008	0.002	25.160	-0.157	-0.157	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.020	0.013	27.505	-0.215	-0.215	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.046	0.031	29.352	-0.153	-0.153	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.002	0.003	25.525	-0.193	-0.193	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.004	-0.005	24.878	-0.322	-0.322	0.000	0.000	0.000	0.000
92	A	94	TYR	0	-0.071	-0.027	25.946	-0.206	-0.206	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.032	-0.006	26.266	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.024	0.004	22.034	-0.354	-0.354	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.871	0.924	20.310	13.924	13.924	0.000	0.000	0.000	0.000
96	A	98	HIS	0	-0.055	-0.055	16.523	-0.247	-0.247	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.012	0.021	17.559	-0.298	-0.298	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.055	0.011	16.511	0.643	0.643	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.043	-0.025	18.618	0.140	0.140	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.043	0.028	18.998	0.152	0.152	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.010	0.005	21.102	0.198	0.198	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.014	-0.027	24.667	-0.167	-0.167	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.036	-0.016	26.077	0.242	0.242	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.037	0.014	28.671	-0.168	-0.168	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.023	-0.019	29.534	0.109	0.109	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.020	-0.028	32.258	0.119	0.119	0.000	0.000	0.000	0.000
107	A	109	TYR	0	0.000	-0.002	35.365	0.090	0.090	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.908	-0.948	35.850	-7.577	-7.577	0.000	0.000	0.000	0.000
109	A	111	HIS	0	0.051	0.030	35.810	-0.307	-0.307	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.047	0.027	33.781	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.033	0.022	34.147	-0.153	-0.153	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.001	-0.006	35.876	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	115	HIS	1	0.853	0.933	28.089	9.174	9.174	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.064	0.033	31.004	-0.261	-0.261	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.979	0.994	31.203	7.333	7.333	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.934	0.980	31.498	7.899	7.899	0.000	0.000	0.000	0.000
117	A	119	MET	0	0.013	0.018	26.767	-0.258	-0.258	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.083	0.065	27.595	-0.156	-0.156	0.000	0.000	0.000	0.000
119	A	121	THR	0	0.007	0.004	29.021	-0.055	-0.055	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.027	0.014	26.644	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.712	-0.842	23.294	-11.723	-11.723	0.000	0.000	0.000	0.000
122	A	124	HIS	0	-0.020	-0.019	25.458	-0.458	-0.458	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.071	-0.039	27.859	-0.125	-0.125	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.071	-0.044	23.628	-0.238	-0.238	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.915	0.954	23.346	10.194	10.194	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.010	0.010	21.371	-0.477	-0.477	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.780	0.889	18.821	11.821	11.821	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.012	0.012	20.309	0.019	0.019	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.007	-0.003	18.574	-0.323	-0.323	0.000	0.000	0.000	0.000
130	A	132	TRP	0	-0.018	-0.004	20.662	0.458	0.458	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.027	-0.013	21.853	-0.465	-0.465	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.018	-0.004	22.808	0.436	0.436	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.002	-0.002	25.165	-0.170	-0.170	0.000	0.000	0.000	0.000
134	A	136	THR	0	0.021	0.040	27.788	0.262	0.262	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.016	-0.021	30.765	-0.167	-0.167	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.035	0.036	31.175	0.286	0.286	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.022	-0.019	34.118	0.201	0.201	0.000	0.000	0.000	0.000
138	A	140	PRO	0	0.111	0.046	37.431	0.031	0.031	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.008	0.005	40.745	0.040	0.040	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.047	0.030	37.910	0.131	0.131	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.806	-0.893	39.419	-7.212	-7.212	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.937	0.967	41.419	6.173	6.173	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.035	-0.028	42.427	0.256	0.256	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.040	-0.004	38.042	0.050	0.050	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.008	0.005	42.974	0.022	0.022	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.063	-0.024	40.806	0.037	0.037	0.000	0.000	0.000	0.000
147	A	149	LYN	0	0.017	0.003	43.717	0.053	0.053	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.932	0.974	41.398	6.875	6.875	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.002	-0.010	41.375	-0.150	-0.150	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.018	0.004	38.019	0.042	0.042	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.827	-0.915	39.088	-6.991	-6.991	0.000	0.000	0.000	0.000
152	A	154	HIS	0	-0.039	-0.039	31.109	-0.323	-0.323	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.840	-0.935	33.543	-8.552	-8.552	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.819	-0.883	34.165	-7.170	-7.170	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.781	0.857	34.000	7.582	7.582	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.003	-0.018	27.021	-0.344	-0.344	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.838	-0.905	31.261	-8.351	-8.351	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.039	0.000	33.810	0.024	0.024	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.012	-0.021	29.484	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.847	-0.916	29.064	-9.452	-9.452	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.701	-0.816	30.693	-7.573	-7.573	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.027	-0.027	30.781	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.014	-0.030	25.207	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.897	-0.929	29.098	-8.354	-8.354	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.007	0.007	31.001	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	168	CYS	0	-0.048	-0.033	29.150	0.040	0.040	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.016	-0.022	24.323	-0.214	-0.214	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.881	0.955	28.760	7.986	7.986	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.054	-0.023	32.051	0.101	0.101	0.000	0.000	0.000	0.000
170	A	172	TRP	0	-0.056	-0.051	26.409	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.823	-0.873	24.617	-11.130	-11.130	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.031	0.039	28.697	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.076	-0.009	32.222	0.214	0.214	0.000	0.000	0.000	0.000
174	A	176	TRP	0	0.006	-0.008	33.164	0.182	0.182	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.753	-0.863	32.294	-8.337	-8.337	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.859	-0.952	28.047	-10.194	-10.194	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.074	-0.042	30.893	-0.166	-0.166	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.032	0.036	33.601	0.201	0.201	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.036	-0.019	34.921	0.236	0.236	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.006	-0.010	35.824	-0.199	-0.199	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.823	0.915	33.595	8.380	8.380	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.787	-0.863	40.455	-6.888	-6.888	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.016	-0.036	43.134	0.141	0.141	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.953	-0.962	45.812	-6.131	-6.131	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.093	-0.060	46.078	0.275	0.275	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.067	-0.029	47.558	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.000	0.011	42.739	0.038	0.038	0.000	0.000	0.000	0.000
188	A	190	TYR	0	-0.002	0.002	37.729	-0.129	-0.129	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.040	-0.010	38.329	-0.252	-0.252	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.808	-0.882	39.809	-6.994	-6.994	0.000	0.000	0.000	0.000
191	A	193	PRO	0	0.004	-0.006	40.720	-0.113	-0.113	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.074	-0.039	42.279	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.912	0.962	36.549	7.900	7.900	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.001	0.009	37.157	-0.243	-0.243	0.000	0.000	0.000	0.000
195	A	197	HIS	1	0.816	0.888	36.664	7.793	7.793	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.927	-0.956	38.545	-6.750	-6.750	0.000	0.000	0.000	0.000
197	A	199	ILE	0	-0.043	-0.040	35.251	-0.104	-0.104	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.093	-0.046	37.998	-0.112	-0.112	0.000	0.000	0.000	0.000
199	A	201	HIS	0	-0.034	-0.021	36.022	-0.094	-0.094	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.035	-0.052	38.968	0.137	0.137	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.001	0.003	39.130	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.866	0.947	39.580	7.204	7.204	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.114	-0.106	37.390	0.129	0.129	0.000	0.000	0.000	0.000
204	A	206	PHE	0	-0.075	-0.050	35.412	0.070	0.070	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.792	-0.851	40.018	-6.608	-6.608	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.082	-0.058	37.895	0.038	0.038	0.000	0.000	0.000	0.000
207	A	209	PRO	0	0.085	0.042	39.997	-0.126	-0.126	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.012	0.037	39.242	-0.132	-0.132	0.000	0.000	0.000	0.000
209	A	211	PRO	0	0.056	0.015	38.592	0.145	0.145	0.000	0.000	0.000	0.000
210	A	212	HIS	0	0.016	-0.048	31.695	0.253	0.253	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.037	-0.013	36.398	0.073	0.073	0.000	0.000	0.000	0.000
212	A	214	CYS	0	-0.088	-0.032	32.796	0.041	0.041	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.849	-0.913	32.428	-8.535	-8.535	0.000	0.000	0.000	0.000
214	A	216	PRO	0	-0.006	-0.011	29.318	-0.194	-0.194	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.016	-0.017	26.192	0.108	0.108	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.044	-0.027	22.913	-0.181	-0.181	0.000	0.000	0.000	0.000
217	A	219	GLN	0	0.030	0.011	18.176	-1.079	-1.079	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.757	0.867	22.150	9.734	9.734	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.055	-0.070	22.427	0.498	0.498	0.000	0.000	0.000	0.000
220	A	222	PRO	0	-0.011	0.000	21.752	-0.469	-0.469	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.027	0.012	15.478	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	224	ILE	0	-0.046	-0.031	18.569	0.414	0.414	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.015	0.008	15.715	-0.802	-0.802	0.000	0.000	0.000	0.000
224	A	226	GLN	0	0.069	0.025	18.867	0.369	0.369	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.063	0.038	19.423	-0.571	-0.571	0.000	0.000	0.000	0.000
226	A	228	GLY	0	-0.030	0.003	21.685	0.236	0.236	0.000	0.000	0.000	0.000
227	A	229	MET	0	0.011	0.010	20.037	-0.319	-0.319	0.000	0.000	0.000	0.000
228	A	230	SER	0	0.018	0.027	24.609	0.017	0.017	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.892	-0.960	26.417	-9.462	-9.462	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.857	0.934	27.032	8.709	8.709	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.015	-0.002	26.429	-0.123	-0.123	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.891	0.941	22.193	10.558	10.558	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.802	-0.837	22.884	-10.798	-10.798	0.000	0.000	0.000	0.000
234	A	236	PHE	0	-0.016	-0.002	24.273	-0.130	-0.130	0.000	0.000	0.000	0.000
235	A	237	ALA	0	-0.013	-0.010	19.883	-0.219	-0.219	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.021	-0.001	19.824	-0.345	-0.345	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.885	0.974	20.782	9.315	9.315	0.000	0.000	0.000	0.000
238	A	240	HIS	0	-0.001	0.001	22.102	-0.245	-0.245	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.038	-0.001	18.334	-0.164	-0.164	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.736	-0.823	14.861	-14.382	-14.382	0.000	0.000	0.000	0.000
241	A	243	CYS	0	-0.024	0.006	13.377	-1.333	-1.333	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.007	0.005	14.581	0.975	0.975	0.000	0.000	0.000	0.000
243	A	245	PHE	0	-0.051	-0.046	15.394	-0.710	-0.710	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.014	-0.024	14.945	0.767	0.767	0.000	0.000	0.000	0.000
245	A	247	GLY	0	-0.008	0.007	18.421	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.031	-0.010	20.352	-0.226	-0.226	0.000	0.000	0.000	0.000
247	A	249	LYS	1	0.911	0.948	19.435	10.859	10.859	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.860	-0.903	19.364	-12.532	-12.532	0.000	0.000	0.000	0.000
249	A	251	VAL	0	0.074	0.034	15.328	0.012	0.012	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.909	-0.954	17.274	-13.521	-13.521	0.000	0.000	0.000	0.000
251	A	253	THR	0	-0.033	-0.041	19.777	0.121	0.121	0.000	0.000	0.000	0.000
252	A	254	LEU	0	-0.042	-0.025	14.939	0.026	0.026	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.990	0.991	15.374	14.471	14.471	0.000	0.000	0.000	0.000
254	A	256	PHE	0	-0.055	-0.008	16.713	0.150	0.150	0.000	0.000	0.000	0.000
255	A	257	PHE	0	0.013	-0.005	18.658	0.317	0.317	0.000	0.000	0.000	0.000
256	A	258	VAL	0	0.033	0.034	13.008	0.250	0.250	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.878	-0.941	16.151	-15.538	-15.538	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.902	-0.938	18.153	-11.000	-11.000	0.000	0.000	0.000	0.000
259	A	261	ILE	0	0.048	-0.004	17.667	0.421	0.421	0.000	0.000	0.000	0.000
260	A	262	ARG	1	0.978	0.999	10.686	19.541	19.541	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.867	0.916	18.057	12.087	12.087	0.000	0.000	0.000	0.000
262	A	264	ARG	1	0.808	0.873	21.470	10.985	10.985	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.064	0.033	19.235	0.480	0.480	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.955	0.988	20.805	12.253	12.253	0.000	0.000	0.000	0.000
265	A	267	LYS	1	0.800	0.914	22.602	10.561	10.561	0.000	0.000	0.000	0.000
266	A	268	TYR	0	-0.094	-0.103	23.251	0.527	0.527	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.016	0.007	23.246	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	270	ARG	1	0.826	0.905	17.438	13.258	13.258	0.000	0.000	0.000	0.000
269	A	271	ASN	0	0.009	0.000	14.182	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	272	PRO	0	-0.039	-0.034	14.254	-0.194	-0.194	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.871	-0.929	10.401	-21.428	-21.428	0.000	0.000	0.000	0.000
272	A	274	HIS	0	-0.160	-0.092	10.557	-1.567	-1.567	0.000	0.000	0.000	0.000
273	A	275	ILE	0	-0.044	-0.027	12.225	1.043	1.043	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.854	0.935	6.750	23.482	23.482	0.000	0.000	0.000	0.000
275	A	277	MET	0	-0.027	-0.016	10.343	1.894	1.894	0.000	0.000	0.000	0.000
276	A	278	PHE	0	0.001	-0.004	10.834	-1.529	-1.529	0.000	0.000	0.000	0.000
277	A	279	ALA	0	0.044	0.030	13.158	0.990	0.990	0.000	0.000	0.000	0.000
278	A	280	GLY	0	0.025	0.007	15.388	-0.244	-0.244	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.031	-0.030	15.592	-0.144	-0.144	0.000	0.000	0.000	0.000
280	A	282	CYS	0	-0.048	0.017	18.700	0.066	0.066	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.005	-0.015	17.779	-0.287	-0.287	0.000	0.000	0.000	0.000
282	A	284	ILE	0	-0.001	0.022	21.196	0.312	0.312	0.000	0.000	0.000	0.000
283	A	285	VAL	0	0.032	0.009	19.980	-0.160	-0.160	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.048	0.015	23.056	0.532	0.532	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.935	0.953	23.682	10.848	10.848	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.024	-0.022	24.888	-0.290	-0.290	0.000	0.000	0.000	0.000
287	A	289	HIS	0	0.049	0.003	26.480	-0.240	-0.240	0.000	0.000	0.000	0.000
288	A	290	ASP	-1	-0.859	-0.935	27.366	-9.455	-9.455	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.833	-0.879	27.810	-10.680	-10.680	0.000	0.000	0.000	0.000
290	A	292	ALA	0	-0.039	-0.011	25.721	0.047	0.047	0.000	0.000	0.000	0.000
291	A	293	MET	0	0.020	0.001	27.570	0.048	0.048	0.000	0.000	0.000	0.000
292	A	294	GLU	-1	-0.932	-0.966	30.383	-8.805	-8.805	0.000	0.000	0.000	0.000
293	A	295	LYS	1	0.816	0.901	25.968	11.354	11.354	0.000	0.000	0.000	0.000
294	A	296	LEU	0	-0.011	-0.005	27.523	0.095	0.095	0.000	0.000	0.000	0.000
295	A	297	ASN	0	0.013	-0.011	30.376	0.066	0.066	0.000	0.000	0.000	0.000
296	A	298	SER	0	-0.039	-0.020	33.485	0.300	0.300	0.000	0.000	0.000	0.000
297	A	299	PHE	0	0.017	0.000	27.750	0.134	0.134	0.000	0.000	0.000	0.000
298	A	300	GLN	0	0.015	0.005	33.113	-0.030	-0.030	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.909	0.961	34.741	7.659	7.659	0.000	0.000	0.000	0.000
300	A	302	TYR	0	-0.028	-0.025	36.090	0.241	0.241	0.000	0.000	0.000	0.000
301	A	303	TRP	0	0.006	-0.003	29.312	-0.063	-0.063	0.000	0.000	0.000	0.000
302	A	304	SER	0	-0.027	-0.021	35.567	0.191	0.191	0.000	0.000	0.000	0.000
303	A	305	LEU	0	0.019	0.010	37.417	-0.117	-0.117	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.760	-0.845	38.640	-6.826	-6.826	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.024	0.010	37.787	0.036	0.036	0.000	0.000	0.000	0.000
306	A	308	HIS	0	-0.003	-0.009	31.860	-0.156	-0.156	0.000	0.000	0.000	0.000
307	A	309	LEU	0	0.018	0.010	35.718	-0.115	-0.115	0.000	0.000	0.000	0.000
308	A	310	ALA	0	-0.002	-0.006	38.451	0.027	0.027	0.000	0.000	0.000	0.000
309	A	311	HIS	0	-0.023	0.005	29.621	0.034	0.034	0.000	0.000	0.000	0.000
310	A	312	TYR	0	0.030	0.001	33.692	-0.166	-0.166	0.000	0.000	0.000	0.000
311	A	313	GLY	0	0.034	0.016	35.203	0.007	0.007	0.000	0.000	0.000	0.000
312	A	314	GLY	0	-0.042	-0.037	36.925	0.069	0.069	0.000	0.000	0.000	0.000
313	A	315	GLY	0	-0.016	-0.008	33.130	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	316	THR	0	-0.061	-0.025	33.403	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	317	GLY	0	0.038	0.030	35.315	0.064	0.064	0.000	0.000	0.000	0.000
316	A	318	TYR	0	-0.041	-0.031	37.286	0.193	0.193	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.764	-0.845	40.171	-6.616	-6.616	0.000	0.000	0.000	0.000
318	A	320	LEU	0	0.025	-0.013	38.534	0.144	0.144	0.000	0.000	0.000	0.000
319	A	321	SER	0	-0.044	-0.032	42.959	0.115	0.115	0.000	0.000	0.000	0.000
320	A	322	LYS	1	0.874	0.948	46.003	6.436	6.436	0.000	0.000	0.000	0.000
321	A	323	TYR	0	-0.021	-0.006	43.889	0.025	0.025	0.000	0.000	0.000	0.000
322	A	324	SER	0	0.056	0.047	46.776	0.015	0.015	0.000	0.000	0.000	0.000
323	A	325	SER	0	0.011	-0.008	44.746	-0.160	-0.160	0.000	0.000	0.000	0.000
324	A	326	ASN	0	-0.044	-0.036	44.606	-0.172	-0.172	0.000	0.000	0.000	0.000
325	A	327	ASP	-1	-0.878	-0.938	45.443	-6.240	-6.240	0.000	0.000	0.000	0.000
326	A	328	TYR	0	0.000	-0.013	40.977	-0.102	-0.102	0.000	0.000	0.000	0.000
327	A	329	ILE	0	-0.017	0.005	38.376	0.041	0.041	0.000	0.000	0.000	0.000
328	A	330	GLY	0	-0.021	0.010	36.362	0.010	0.010	0.000	0.000	0.000	0.000
329	A	331	SER	0	-0.008	-0.021	36.555	0.049	0.049	0.000	0.000	0.000	0.000
330	A	332	ILE	0	-0.024	0.005	34.602	0.031	0.031	0.000	0.000	0.000	0.000
331	A	333	SER	0	0.057	0.027	38.009	0.035	0.035	0.000	0.000	0.000	0.000
332	A	334	VAL	0	0.026	-0.009	39.744	-0.174	-0.174	0.000	0.000	0.000	0.000
333	A	335	GLY	0	0.051	0.032	40.644	-0.076	-0.076	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.909	-0.951	34.930	-8.337	-8.337	0.000	0.000	0.000	0.000
335	A	337	ILE	0	-0.032	-0.012	35.696	-0.191	-0.191	0.000	0.000	0.000	0.000
336	A	338	ILE	0	0.013	-0.009	36.219	-0.168	-0.168	0.000	0.000	0.000	0.000
337	A	339	ASN	0	0.002	0.006	37.878	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	340	ASN	0	-0.069	-0.071	32.540	-0.129	-0.129	0.000	0.000	0.000	0.000
339	A	341	MET	0	-0.005	0.021	32.616	-0.232	-0.232	0.000	0.000	0.000	0.000
340	A	342	SER	0	-0.072	-0.044	34.284	-0.046	-0.046	0.000	0.000	0.000	0.000
341	A	343	LYS	1	0.925	1.006	31.258	8.823	8.823	0.000	0.000	0.000	0.000
342	A	344	LEU	0	0.040	0.022	29.121	-0.159	-0.159	0.000	0.000	0.000	0.000
343	A	345	ASP	-1	-0.954	-0.967	26.302	-10.361	-10.361	0.000	0.000	0.000	0.000
344	A	346	GLY	0	0.004	0.010	27.146	-0.169	-0.169	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.821	0.931	25.914	9.534	9.534	0.000	0.000	0.000	0.000
346	A	348	TRP	0	0.013	0.000	24.462	-0.187	-0.187	0.000	0.000	0.000	0.000
347	A	349	PHE	0	0.012	-0.008	20.482	-0.251	-0.251	0.000	0.000	0.000	0.000
348	A	350	LYS	1	0.984	1.008	17.824	14.192	14.192	0.000	0.000	0.000	0.000
349	A	351	LEU	0	0.033	0.015	20.382	-0.061	-0.061	0.000	0.000	0.000	0.000
350	A	352	SER	0	-0.060	-0.020	18.725	0.100	0.100	0.000	0.000	0.000	0.000
351	A	353	VAL	0	0.052	0.011	20.808	0.078	0.078	0.000	0.000	0.000	0.000
352	A	354	GLY	0	0.000	-0.007	23.049	-0.044	-0.044	0.000	0.000	0.000	0.000
353	A	355	THR	0	0.004	0.012	21.492	-0.135	-0.135	0.000	0.000	0.000	0.000
354	A	356	PRO	0	0.037	0.009	17.772	-0.400	-0.400	0.000	0.000	0.000	0.000
355	A	357	LYS	1	0.874	0.933	16.309	16.844	16.844	0.000	0.000	0.000	0.000
356	A	358	LYS	1	0.964	1.001	16.123	12.098	12.098	0.000	0.000	0.000	0.000
357	A	359	VAL	0	0.052	0.020	16.335	-0.472	-0.472	0.000	0.000	0.000	0.000
358	A	360	ALA	0	0.009	0.005	12.423	-0.565	-0.565	0.000	0.000	0.000	0.000
359	A	361	ASP	-1	-0.814	-0.897	12.534	-20.377	-20.377	0.000	0.000	0.000	0.000
360	A	362	GLU	-1	-0.910	-0.959	13.571	-14.890	-14.890	0.000	0.000	0.000	0.000
361	A	363	MET	0	-0.058	-0.013	11.467	-0.229	-0.229	0.000	0.000	0.000	0.000
362	A	364	GLN	0	0.024	-0.006	7.864	1.182	1.182	0.000	0.000	0.000	0.000
363	A	365	TYR	0	0.014	0.017	9.747	-0.807	-0.807	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.012	-0.004	12.217	0.281	0.281	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.009	-0.015	5.768	0.161	0.161	0.000	0.000	0.000	0.000
366	A	368	GLU	-1	-0.959	-0.990	6.904	-33.616	-33.616	0.000	0.000	0.000	0.000
367	A	369	GLU	-1	-0.928	-0.957	8.799	-19.610	-19.610	0.000	0.000	0.000	0.000
368	A	370	ALA	0	-0.128	-0.068	11.643	1.317	1.317	0.000	0.000	0.000	0.000
369	A	371	GLY	0	-0.015	0.002	9.154	0.821	0.821	0.000	0.000	0.000	0.000
370	A	372	ILE	0	-0.073	-0.027	9.706	0.349	0.349	0.000	0.000	0.000	0.000
371	A	373	ASP	-1	-0.798	-0.905	6.577	-27.213	-27.213	0.000	0.000	0.000	0.000
372	A	374	GLY	0	-0.001	-0.023	6.841	-1.997	-1.997	0.000	0.000	0.000	0.000
373	A	375	PHE	0	-0.041	-0.013	9.454	1.252	1.252	0.000	0.000	0.000	0.000
374	A	376	ASN	0	0.012	0.007	12.967	-0.169	-0.169	0.000	0.000	0.000	0.000
375	A	377	LEU	0	-0.014	-0.010	16.265	0.445	0.445	0.000	0.000	0.000	0.000
376	A	378	VAL	0	-0.018	-0.023	18.124	0.527	0.527	0.000	0.000	0.000	0.000
377	A	379	GLN	0	-0.008	0.013	21.805	0.009	0.009	0.000	0.000	0.000	0.000
378	A	380	TYR	0	-0.057	-0.050	24.775	0.199	0.199	0.000	0.000	0.000	0.000
379	A	381	VAL	0	-0.014	0.001	27.460	0.347	0.347	0.000	0.000	0.000	0.000
380	A	382	SER	0	-0.017	0.005	27.392	-0.344	-0.344	0.000	0.000	0.000	0.000
381	A	383	PRO	0	0.063	0.013	26.624	0.324	0.324	0.000	0.000	0.000	0.000
382	A	384	GLY	0	0.070	0.008	25.708	-0.427	-0.427	0.000	0.000	0.000	0.000
383	A	385	THR	0	0.067	0.030	23.255	-0.423	-0.423	0.000	0.000	0.000	0.000
384	A	386	PHE	0	0.019	-0.001	20.705	-0.628	-0.628	0.000	0.000	0.000	0.000
385	A	387	VAL	0	0.025	0.002	20.884	-0.602	-0.602	0.000	0.000	0.000	0.000
386	A	388	ASP	-1	-0.813	-0.899	22.043	-11.818	-11.818	0.000	0.000	0.000	0.000
387	A	389	PHE	0	-0.025	-0.025	13.973	-0.516	-0.516	0.000	0.000	0.000	0.000
388	A	390	ILE	0	-0.017	-0.018	17.238	-0.942	-0.942	0.000	0.000	0.000	0.000
389	A	391	GLU	-1	-0.965	-0.976	17.791	-12.562	-12.562	0.000	0.000	0.000	0.000
390	A	392	LEU	0	-0.040	-0.026	19.268	-0.228	-0.228	0.000	0.000	0.000	0.000
391	A	393	VAL	0	-0.022	-0.008	14.493	-0.640	-0.640	0.000	0.000	0.000	0.000
392	A	394	VAL	0	0.018	0.021	12.530	-1.306	-1.306	0.000	0.000	0.000	0.000
393	A	395	PRO	0	0.035	0.022	12.221	-1.708	-1.708	0.000	0.000	0.000	0.000
394	A	396	GLU	-1	-0.882	-0.940	12.776	-20.678	-20.678	0.000	0.000	0.000	0.000
395	A	397	LEU	0	0.033	-0.009	9.590	-1.479	-1.479	0.000	0.000	0.000	0.000
396	A	398	GLN	0	-0.053	-0.030	8.242	-2.558	-2.558	0.000	0.000	0.000	0.000
397	A	399	LYS	1	0.856	0.938	8.935	16.854	16.854	0.000	0.000	0.000	0.000
398	A	400	ARG	1	0.791	0.896	8.307	22.416	22.416	0.000	0.000	0.000	0.000
399	A	401	GLY	0	-0.047	-0.016	4.693	-4.234	-4.161	-0.001	-0.004	-0.067	0.000
400	A	402	LEU	0	0.028	0.015	3.510	-8.759	-8.028	0.022	-0.302	-0.451	-0.002
401	A	403	TYR	0	-0.008	-0.011	5.452	0.183	0.183	0.000	0.000	0.000	0.000
402	A	404	ARG	1	0.788	0.866	6.905	21.709	21.709	0.000	0.000	0.000	0.000
403	A	405	VAL	0	0.053	0.018	7.653	1.442	1.442	0.000	0.000	0.000	0.000
404	A	406	ASP	-1	-0.842	-0.937	10.210	-15.900	-15.900	0.000	0.000	0.000	0.000
405	A	407	TYR	0	-0.076	-0.039	10.722	-1.479	-1.479	0.000	0.000	0.000	0.000
406	A	408	GLU	-1	-0.911	-0.933	9.141	-25.367	-25.367	0.000	0.000	0.000	0.000
407	A	409	GLU	-1	-0.954	-1.006	12.240	-14.439	-14.439	0.000	0.000	0.000	0.000
408	A	410	GLY	0	-0.019	-0.004	15.201	-0.445	-0.445	0.000	0.000	0.000	0.000
409	A	411	THR	0	-0.058	-0.047	17.166	0.080	0.080	0.000	0.000	0.000	0.000
410	A	412	TYR	0	-0.011	-0.066	13.015	-1.153	-1.153	0.000	0.000	0.000	0.000
411	A	413	ARG	1	0.806	0.882	13.604	12.623	12.623	0.000	0.000	0.000	0.000
412	A	414	GLU	-1	-0.793	-0.858	12.976	-16.143	-16.143	0.000	0.000	0.000	0.000
413	A	415	LYS	1	0.782	0.911	11.299	15.172	15.172	0.000	0.000	0.000	0.000
414	A	416	LEU	0	-0.070	-0.022	9.304	-1.790	-1.790	0.000	0.000	0.000	0.000
415	A	417	PHE	0	-0.017	-0.030	8.505	-1.696	-1.696	0.000	0.000	0.000	0.000
416	A	418	GLY	0	0.031	0.039	10.441	-0.257	-0.257	0.000	0.000	0.000	0.000
417	A	419	LYS	1	0.951	0.964	11.025	17.640	17.640	0.000	0.000	0.000	0.000
418	A	420	GLY	0	-0.028	-0.009	14.269	-0.173	-0.173	0.000	0.000	0.000	0.000
419	A	421	ASN	0	-0.043	-0.024	12.687	1.612	1.612	0.000	0.000	0.000	0.000
420	A	422	TYR	0	0.044	0.004	15.881	-0.084	-0.084	0.000	0.000	0.000	0.000
421	A	423	ARG	1	0.842	0.950	18.252	11.394	11.394	0.000	0.000	0.000	0.000
422	A	424	LEU	0	-0.001	0.003	18.292	-0.429	-0.429	0.000	0.000	0.000	0.000
423	A	425	PRO	0	0.058	0.036	16.166	0.464	0.464	0.000	0.000	0.000	0.000
424	A	426	ASP	-1	-0.877	-0.936	19.208	-11.729	-11.729	0.000	0.000	0.000	0.000
425	A	427	ASP	-1	-0.860	-0.912	18.328	-13.826	-13.826	0.000	0.000	0.000	0.000
426	A	428	HIS	0	-0.024	-0.009	19.068	0.366	0.366	0.000	0.000	0.000	0.000
427	A	429	ILE	0	-0.011	-0.007	21.679	0.461	0.461	0.000	0.000	0.000	0.000
428	A	430	ALA	0	0.014	0.006	23.862	0.340	0.340	0.000	0.000	0.000	0.000
429	A	431	ALA	0	0.029	0.016	23.733	0.337	0.337	0.000	0.000	0.000	0.000
430	A	432	ARG	1	0.898	0.936	25.741	9.944	9.944	0.000	0.000	0.000	0.000
431	A	433	TYR	0	-0.072	-0.046	28.790	0.280	0.280	0.000	0.000	0.000	0.000
432	A	434	ARG	1	0.853	0.917	21.992	11.560	11.560	0.000	0.000	0.000	0.000
433	A	435	ASN	0	-0.019	0.016	29.932	0.328	0.328	0.000	0.000	0.000	0.000

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