FMO DATABASE

FMODB ID: 4929N

Calculation Name: 4B3K-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B3K

Chain ID: E

ChEMBL ID:

UniProt ID: Q99YP9

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	461
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9701243.560343
FMO2-HF: Nuclear repulsion	9516904.715201
FMO2-HF: Total energy	-184338.845142
FMO2-MP2: Total energy	-184885.551516

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(E:2:LEU)

Summations of interaction energy for fragment #1(E:2:LEU)

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.
-15.962	-6.383	5.8	-4.865	-10.517	-0.034

Interaction energy analysis for fragmet #1(E:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.011

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	E	4	PHE	0	0.038	0.023	3.482	-3.102	-1.049	-0.001	-0.882	-1.169	0.002
4	E	5	PRO	0	0.007	0.009	6.521	0.507	0.507	0.000	0.000	0.000	0.000
5	E	6	LYS	1	0.942	0.966	10.081	-0.004	-0.004	0.000	0.000	0.000	0.000
6	E	7	GLU	-1	-0.912	-0.965	13.066	-0.190	-0.190	0.000	0.000	0.000	0.000
7	E	8	PHE	0	-0.001	0.023	9.415	-0.061	-0.061	0.000	0.000	0.000	0.000
8	E	9	TRP	0	-0.050	-0.015	12.638	0.042	0.042	0.000	0.000	0.000	0.000
9	E	10	TRP	0	-0.010	-0.022	6.790	-0.085	-0.085	0.000	0.000	0.000	0.000
10	E	11	GLY	0	0.055	0.008	13.748	0.068	0.068	0.000	0.000	0.000	0.000
11	E	12	GLY	0	0.003	-0.007	15.971	-0.040	-0.040	0.000	0.000	0.000	0.000
12	E	13	ALA	0	0.019	0.025	18.540	0.020	0.020	0.000	0.000	0.000	0.000
13	E	14	THR	0	-0.002	-0.006	21.478	0.006	0.006	0.000	0.000	0.000	0.000
14	E	15	SER	0	0.023	0.013	25.042	-0.004	-0.004	0.000	0.000	0.000	0.000
15	E	16	GLY	0	0.072	0.059	28.474	0.005	0.005	0.000	0.000	0.000	0.000
16	E	17	PRO	0	-0.026	-0.019	31.570	0.006	0.006	0.000	0.000	0.000	0.000
17	E	18	GLN	0	-0.029	-0.016	27.559	-0.001	-0.001	0.000	0.000	0.000	0.000
18	E	19	SER	0	-0.048	-0.035	28.898	0.001	0.001	0.000	0.000	0.000	0.000
19	E	20	GLU	-1	-0.761	-0.833	31.003	-0.080	-0.080	0.000	0.000	0.000	0.000
20	E	21	GLY	0	0.043	0.035	34.153	0.006	0.006	0.000	0.000	0.000	0.000
21	E	22	ARG	1	0.765	0.837	37.097	0.057	0.057	0.000	0.000	0.000	0.000
22	E	23	PHE	0	-0.015	-0.008	38.165	0.004	0.004	0.000	0.000	0.000	0.000
23	E	24	ALA	0	0.027	0.011	41.000	-0.002	-0.002	0.000	0.000	0.000	0.000
24	E	25	LYS	1	0.743	0.872	37.813	0.076	0.076	0.000	0.000	0.000	0.000
25	E	26	GLN	0	-0.034	-0.009	42.473	0.002	0.002	0.000	0.000	0.000	0.000
26	E	27	HIS	0	0.006	0.013	43.649	0.002	0.002	0.000	0.000	0.000	0.000
27	E	28	ARG	1	0.875	0.929	42.445	0.053	0.053	0.000	0.000	0.000	0.000
28	E	29	ASN	0	0.019	0.007	36.682	0.001	0.001	0.000	0.000	0.000	0.000
29	E	30	LEU	0	0.011	-0.005	37.551	0.003	0.003	0.000	0.000	0.000	0.000
30	E	31	PHE	0	0.049	0.012	34.392	0.003	0.003	0.000	0.000	0.000	0.000
31	E	32	ASP	-1	-0.811	-0.883	38.488	-0.073	-0.073	0.000	0.000	0.000	0.000
32	E	33	TYR	0	-0.114	-0.089	40.634	0.003	0.003	0.000	0.000	0.000	0.000
33	E	34	TRP	0	-0.040	-0.029	37.112	-0.001	-0.001	0.000	0.000	0.000	0.000
34	E	35	TYR	0	-0.049	-0.032	40.149	0.002	0.002	0.000	0.000	0.000	0.000
35	E	36	GLU	-1	-0.797	-0.882	42.118	-0.051	-0.051	0.000	0.000	0.000	0.000
36	E	37	GLU	-1	-0.886	-0.906	45.518	-0.048	-0.048	0.000	0.000	0.000	0.000
37	E	38	GLU	-1	-0.891	-0.934	43.862	-0.060	-0.060	0.000	0.000	0.000	0.000
38	E	39	PRO	0	0.005	-0.001	42.790	-0.003	-0.003	0.000	0.000	0.000	0.000
39	E	40	ASP	-1	-0.960	-0.999	42.128	-0.057	-0.057	0.000	0.000	0.000	0.000
40	E	41	LEU	0	-0.026	0.006	40.152	-0.002	-0.002	0.000	0.000	0.000	0.000
41	E	42	PHE	0	-0.064	-0.028	36.634	-0.007	-0.007	0.000	0.000	0.000	0.000
42	E	43	TYR	0	-0.034	-0.038	34.879	0.002	0.002	0.000	0.000	0.000	0.000
43	E	44	ASP	-1	-0.901	-0.959	37.040	-0.063	-0.063	0.000	0.000	0.000	0.000
44	E	45	TYR	0	-0.004	0.010	39.196	0.003	0.003	0.000	0.000	0.000	0.000
45	E	46	VAL	0	-0.042	0.005	36.216	0.001	0.001	0.000	0.000	0.000	0.000
46	E	47	GLY	0	0.093	0.053	37.350	-0.005	-0.005	0.000	0.000	0.000	0.000
47	E	48	PRO	0	-0.029	-0.012	36.337	-0.001	-0.001	0.000	0.000	0.000	0.000
48	E	49	ASP	-1	-0.828	-0.927	37.344	-0.061	-0.061	0.000	0.000	0.000	0.000
49	E	50	THR	0	-0.045	-0.020	37.112	0.004	0.004	0.000	0.000	0.000	0.000
50	E	51	ALA	0	0.025	0.017	33.055	-0.002	-0.002	0.000	0.000	0.000	0.000
51	E	52	SER	0	-0.012	-0.038	29.837	0.004	0.004	0.000	0.000	0.000	0.000
52	E	53	ASP	-1	-0.765	-0.851	32.212	-0.058	-0.058	0.000	0.000	0.000	0.000
53	E	54	ALA	0	0.078	0.039	30.699	0.003	0.003	0.000	0.000	0.000	0.000
54	E	55	TYR	0	-0.029	0.009	32.599	0.003	0.003	0.000	0.000	0.000	0.000
55	E	56	HIS	1	0.804	0.865	36.133	0.055	0.055	0.000	0.000	0.000	0.000
56	E	57	GLN	0	-0.014	-0.003	32.189	0.004	0.004	0.000	0.000	0.000	0.000
57	E	58	ILE	0	0.057	0.054	28.415	-0.001	-0.001	0.000	0.000	0.000	0.000
58	E	59	GLU	-1	-0.768	-0.855	29.619	-0.062	-0.062	0.000	0.000	0.000	0.000
59	E	60	SER	0	-0.074	-0.042	29.897	0.001	0.001	0.000	0.000	0.000	0.000
60	E	61	ASP	-1	-0.820	-0.907	27.165	-0.083	-0.083	0.000	0.000	0.000	0.000
61	E	62	LEU	0	0.019	-0.001	24.846	-0.008	-0.008	0.000	0.000	0.000	0.000
62	E	63	THR	0	-0.015	-0.019	24.899	-0.002	-0.002	0.000	0.000	0.000	0.000
63	E	64	LEU	0	-0.037	-0.007	24.151	0.004	0.004	0.000	0.000	0.000	0.000
64	E	65	LEU	0	0.016	0.005	21.060	-0.001	-0.001	0.000	0.000	0.000	0.000
65	E	66	ALA	0	0.052	0.041	20.365	-0.013	-0.013	0.000	0.000	0.000	0.000
66	E	67	SER	0	-0.095	-0.049	20.841	0.009	0.009	0.000	0.000	0.000	0.000
67	E	68	LEU	0	-0.049	-0.034	18.718	0.016	0.016	0.000	0.000	0.000	0.000
68	E	69	GLY	0	-0.035	-0.022	16.423	-0.025	-0.025	0.000	0.000	0.000	0.000
69	E	70	HIS	0	-0.034	-0.008	16.205	-0.044	-0.044	0.000	0.000	0.000	0.000
70	E	71	ASN	0	0.039	0.023	14.617	0.015	0.015	0.000	0.000	0.000	0.000
71	E	72	SER	0	0.008	0.007	17.066	0.000	0.000	0.000	0.000	0.000	0.000
72	E	73	TYR	0	0.008	-0.003	19.457	-0.011	-0.011	0.000	0.000	0.000	0.000
73	E	74	ARG	1	0.821	0.917	21.480	0.223	0.223	0.000	0.000	0.000	0.000
74	E	75	THR	0	0.019	0.006	23.239	-0.001	-0.001	0.000	0.000	0.000	0.000
75	E	76	SER	0	0.004	-0.004	26.738	-0.006	-0.006	0.000	0.000	0.000	0.000
76	E	77	ILE	0	0.002	0.018	29.979	0.005	0.005	0.000	0.000	0.000	0.000
77	E	78	GLN	0	0.033	0.018	33.381	0.001	0.001	0.000	0.000	0.000	0.000
78	E	79	TRP	0	0.088	0.037	35.868	0.004	0.004	0.000	0.000	0.000	0.000
79	E	80	THR	0	-0.023	-0.021	38.661	0.003	0.003	0.000	0.000	0.000	0.000
80	E	81	ARG	1	0.742	0.865	37.241	0.073	0.073	0.000	0.000	0.000	0.000
81	E	82	LEU	0	0.026	0.010	37.486	0.003	0.003	0.000	0.000	0.000	0.000
82	E	83	ILE	0	-0.051	-0.014	40.379	0.002	0.002	0.000	0.000	0.000	0.000
83	E	84	ASP	-1	-0.860	-0.894	43.322	-0.047	-0.047	0.000	0.000	0.000	0.000
84	E	85	ASP	-1	-0.832	-0.912	46.956	-0.048	-0.048	0.000	0.000	0.000	0.000
85	E	86	PHE	0	-0.021	-0.047	42.866	-0.002	-0.002	0.000	0.000	0.000	0.000
86	E	87	GLU	-1	-0.757	-0.848	46.410	-0.057	-0.057	0.000	0.000	0.000	0.000
87	E	88	GLN	0	-0.120	-0.066	49.159	0.002	0.002	0.000	0.000	0.000	0.000
88	E	89	ALA	0	-0.038	-0.003	43.913	0.000	0.000	0.000	0.000	0.000	0.000
89	E	90	THR	0	-0.008	-0.021	45.452	-0.001	-0.001	0.000	0.000	0.000	0.000
90	E	91	ILE	0	0.023	-0.003	42.405	-0.003	-0.003	0.000	0.000	0.000	0.000
91	E	92	ASN	0	0.028	0.015	43.751	0.002	0.002	0.000	0.000	0.000	0.000
92	E	93	PRO	0	0.021	-0.003	43.541	-0.002	-0.002	0.000	0.000	0.000	0.000
93	E	94	ASP	-1	-0.888	-0.941	43.374	-0.045	-0.045	0.000	0.000	0.000	0.000
94	E	95	GLY	0	-0.025	-0.019	40.129	-0.002	-0.002	0.000	0.000	0.000	0.000
95	E	96	LEU	0	0.023	0.006	38.767	-0.005	-0.005	0.000	0.000	0.000	0.000
96	E	97	ALA	0	-0.032	-0.006	38.820	-0.002	-0.002	0.000	0.000	0.000	0.000
97	E	98	TYR	0	-0.077	-0.053	33.447	-0.002	-0.002	0.000	0.000	0.000	0.000
98	E	99	TYR	0	0.044	-0.020	33.200	-0.003	-0.003	0.000	0.000	0.000	0.000
99	E	100	ASN	0	0.028	0.021	33.819	-0.005	-0.005	0.000	0.000	0.000	0.000
100	E	101	ARG	1	0.780	0.869	34.362	0.056	0.056	0.000	0.000	0.000	0.000
101	E	102	VAL	0	-0.033	-0.012	29.560	-0.002	-0.002	0.000	0.000	0.000	0.000
102	E	103	ILE	0	0.026	0.015	29.597	-0.006	-0.006	0.000	0.000	0.000	0.000
103	E	104	ASP	-1	-0.807	-0.897	29.858	-0.063	-0.063	0.000	0.000	0.000	0.000
104	E	105	ALA	0	-0.012	-0.003	30.618	0.004	0.004	0.000	0.000	0.000	0.000
105	E	106	CYS	0	-0.089	-0.035	25.834	-0.005	-0.005	0.000	0.000	0.000	0.000
106	E	107	LEU	0	0.032	0.014	26.297	0.001	0.001	0.000	0.000	0.000	0.000
107	E	108	ALA	0	-0.043	-0.019	27.777	0.005	0.005	0.000	0.000	0.000	0.000
108	E	109	ASN	0	-0.054	-0.016	25.423	0.014	0.014	0.000	0.000	0.000	0.000
109	E	110	GLY	0	-0.022	-0.009	23.728	-0.002	-0.002	0.000	0.000	0.000	0.000
110	E	111	ILE	0	-0.084	-0.022	21.465	-0.015	-0.015	0.000	0.000	0.000	0.000
111	E	112	ARG	1	0.906	0.932	19.993	0.189	0.189	0.000	0.000	0.000	0.000
112	E	113	PRO	0	0.016	0.009	22.674	-0.017	-0.017	0.000	0.000	0.000	0.000
113	E	114	VAL	0	-0.029	-0.012	20.963	-0.005	-0.005	0.000	0.000	0.000	0.000
114	E	115	ILE	0	-0.015	-0.008	24.413	0.001	0.001	0.000	0.000	0.000	0.000
115	E	116	ASN	0	-0.008	-0.017	26.719	-0.001	-0.001	0.000	0.000	0.000	0.000
116	E	117	LEU	0	0.008	-0.004	28.415	0.009	0.009	0.000	0.000	0.000	0.000
117	E	118	HIS	0	-0.020	-0.017	30.933	0.012	0.012	0.000	0.000	0.000	0.000
118	E	119	HIS	0	-0.018	-0.020	25.384	-0.012	-0.012	0.000	0.000	0.000	0.000
119	E	120	PHE	0	0.015	0.003	27.716	0.003	0.003	0.000	0.000	0.000	0.000
120	E	121	ASP	-1	-0.808	-0.914	33.166	-0.105	-0.105	0.000	0.000	0.000	0.000
121	E	122	LEU	0	0.009	0.017	35.646	0.004	0.004	0.000	0.000	0.000	0.000
122	E	123	PRO	0	0.014	-0.005	38.538	0.002	0.002	0.000	0.000	0.000	0.000
123	E	124	ILE	0	-0.013	0.006	41.974	0.000	0.000	0.000	0.000	0.000	0.000
124	E	125	ALA	0	0.003	0.003	44.063	0.001	0.001	0.000	0.000	0.000	0.000
125	E	126	LEU	0	0.032	0.018	42.771	0.001	0.001	0.000	0.000	0.000	0.000
126	E	127	TYR	0	-0.007	-0.008	43.158	0.000	0.000	0.000	0.000	0.000	0.000
127	E	128	GLN	0	-0.038	-0.034	45.046	0.002	0.002	0.000	0.000	0.000	0.000
128	E	129	ALA	0	-0.022	0.011	48.605	0.002	0.002	0.000	0.000	0.000	0.000
129	E	130	TYR	0	-0.108	-0.086	46.764	0.002	0.002	0.000	0.000	0.000	0.000
130	E	131	GLY	0	0.059	0.034	45.988	-0.001	-0.001	0.000	0.000	0.000	0.000
131	E	132	GLY	0	0.004	-0.004	42.601	-0.004	-0.004	0.000	0.000	0.000	0.000
132	E	133	TRP	0	0.037	0.005	36.167	0.002	0.002	0.000	0.000	0.000	0.000
133	E	134	GLU	-1	-0.819	-0.896	40.654	-0.072	-0.072	0.000	0.000	0.000	0.000
134	E	135	SER	0	-0.034	-0.011	43.334	0.002	0.002	0.000	0.000	0.000	0.000
135	E	136	LYS	1	0.840	0.871	43.460	0.070	0.070	0.000	0.000	0.000	0.000
136	E	137	HIS	0	-0.053	-0.018	44.606	-0.002	-0.002	0.000	0.000	0.000	0.000
137	E	138	VAL	0	0.039	0.021	41.476	0.000	0.000	0.000	0.000	0.000	0.000
138	E	139	VAL	0	-0.018	-0.001	39.459	-0.003	-0.003	0.000	0.000	0.000	0.000
139	E	140	ASP	-1	-0.784	-0.871	40.977	-0.072	-0.072	0.000	0.000	0.000	0.000
140	E	141	LEU	0	-0.021	0.006	43.461	0.000	0.000	0.000	0.000	0.000	0.000
141	E	142	PHE	0	-0.037	-0.014	33.982	0.000	0.000	0.000	0.000	0.000	0.000
142	E	143	VAL	0	-0.012	-0.006	38.993	-0.002	-0.002	0.000	0.000	0.000	0.000
143	E	144	ALA	0	0.004	0.017	40.109	0.000	0.000	0.000	0.000	0.000	0.000
144	E	145	PHE	0	0.020	0.000	35.856	0.001	0.001	0.000	0.000	0.000	0.000
145	E	146	SER	0	-0.017	-0.027	35.777	-0.002	-0.002	0.000	0.000	0.000	0.000
146	E	147	LYS	1	0.821	0.897	36.979	0.061	0.061	0.000	0.000	0.000	0.000
147	E	148	VAL	0	0.033	0.028	39.006	0.000	0.000	0.000	0.000	0.000	0.000
148	E	149	CYS	0	-0.053	-0.024	34.558	0.000	0.000	0.000	0.000	0.000	0.000
149	E	150	PHE	0	0.045	0.005	32.506	-0.001	-0.001	0.000	0.000	0.000	0.000
150	E	151	GLU	-1	-0.824	-0.908	35.995	-0.059	-0.059	0.000	0.000	0.000	0.000
151	E	152	GLN	0	-0.084	-0.034	38.019	0.007	0.007	0.000	0.000	0.000	0.000
152	E	153	PHE	0	-0.005	-0.005	33.220	0.001	0.001	0.000	0.000	0.000	0.000
153	E	154	GLY	0	0.037	0.026	32.768	-0.005	-0.005	0.000	0.000	0.000	0.000
154	E	155	ASP	-1	-0.812	-0.870	32.964	-0.067	-0.067	0.000	0.000	0.000	0.000
155	E	156	ARG	1	0.707	0.800	31.282	0.065	0.065	0.000	0.000	0.000	0.000
156	E	157	VAL	0	-0.041	-0.012	27.692	-0.007	-0.007	0.000	0.000	0.000	0.000
157	E	158	LYS	1	0.818	0.890	26.700	0.085	0.085	0.000	0.000	0.000	0.000
158	E	159	ASP	-1	-0.767	-0.855	22.939	-0.201	-0.201	0.000	0.000	0.000	0.000
159	E	160	TRP	0	0.041	0.018	25.430	-0.001	-0.001	0.000	0.000	0.000	0.000
160	E	161	PHE	0	-0.010	-0.019	21.828	-0.012	-0.012	0.000	0.000	0.000	0.000
161	E	162	VAL	0	0.012	0.005	27.385	0.008	0.008	0.000	0.000	0.000	0.000
162	E	163	HIS	0	0.027	0.015	28.834	0.008	0.008	0.000	0.000	0.000	0.000
163	E	164	ASN	0	0.040	0.026	24.008	-0.029	-0.029	0.000	0.000	0.000	0.000
164	E	165	GLU	-1	-0.867	-0.917	23.559	-0.208	-0.208	0.000	0.000	0.000	0.000
165	E	166	PRO	0	0.039	0.022	26.754	0.009	0.009	0.000	0.000	0.000	0.000
166	E	167	MET	0	0.005	0.015	28.238	0.011	0.011	0.000	0.000	0.000	0.000
167	E	168	VAL	0	0.016	0.009	26.626	0.008	0.008	0.000	0.000	0.000	0.000
168	E	169	VAL	0	-0.011	0.003	29.885	0.007	0.007	0.000	0.000	0.000	0.000
169	E	170	VAL	0	-0.042	-0.011	33.115	0.007	0.007	0.000	0.000	0.000	0.000
170	E	171	GLU	-1	-0.788	-0.901	30.050	-0.135	-0.135	0.000	0.000	0.000	0.000
171	E	172	GLY	0	0.033	0.008	33.272	0.006	0.006	0.000	0.000	0.000	0.000
172	E	173	SER	0	-0.044	-0.033	34.562	0.004	0.004	0.000	0.000	0.000	0.000
173	E	174	TYR	0	-0.084	-0.065	37.438	0.005	0.005	0.000	0.000	0.000	0.000
174	E	175	LEU	0	-0.033	-0.017	35.376	0.002	0.002	0.000	0.000	0.000	0.000
175	E	176	MET	0	-0.047	-0.026	31.873	0.000	0.000	0.000	0.000	0.000	0.000
176	E	177	GLN	0	-0.086	-0.033	36.265	0.000	0.000	0.000	0.000	0.000	0.000
177	E	178	PHE	0	0.028	0.040	30.953	0.002	0.002	0.000	0.000	0.000	0.000
178	E	179	HIS	0	-0.024	-0.024	31.355	0.000	0.000	0.000	0.000	0.000	0.000
179	E	180	TYR	0	0.110	0.067	36.521	0.002	0.002	0.000	0.000	0.000	0.000
180	E	181	PRO	0	-0.034	-0.023	39.417	-0.004	-0.004	0.000	0.000	0.000	0.000
181	E	182	ALA	0	0.012	0.016	39.895	0.003	0.003	0.000	0.000	0.000	0.000
182	E	183	ILE	0	-0.028	-0.001	40.925	0.003	0.003	0.000	0.000	0.000	0.000
183	E	184	VAL	0	-0.001	-0.012	40.710	-0.004	-0.004	0.000	0.000	0.000	0.000
184	E	185	ASP	-1	-0.873	-0.926	41.774	-0.065	-0.065	0.000	0.000	0.000	0.000
185	E	186	GLY	0	0.083	0.039	40.509	-0.003	-0.003	0.000	0.000	0.000	0.000
186	E	187	LYS	1	0.867	0.936	40.989	0.067	0.067	0.000	0.000	0.000	0.000
187	E	188	LYS	1	0.842	0.928	42.615	0.065	0.065	0.000	0.000	0.000	0.000
188	E	189	ALA	0	0.025	0.017	37.530	-0.003	-0.003	0.000	0.000	0.000	0.000
189	E	190	VAL	0	0.013	0.004	37.824	-0.005	-0.005	0.000	0.000	0.000	0.000
190	E	191	GLN	0	-0.027	-0.016	38.916	-0.001	-0.001	0.000	0.000	0.000	0.000
191	E	192	VAL	0	0.010	0.005	36.733	-0.001	-0.001	0.000	0.000	0.000	0.000
192	E	193	ALA	0	0.017	0.005	34.556	-0.004	-0.004	0.000	0.000	0.000	0.000
193	E	194	TYR	0	-0.060	-0.054	35.402	-0.004	-0.004	0.000	0.000	0.000	0.000
194	E	195	ASN	0	-0.008	-0.019	37.713	0.000	0.000	0.000	0.000	0.000	0.000
195	E	196	LEU	0	0.011	0.014	33.640	0.000	0.000	0.000	0.000	0.000	0.000
196	E	197	ALA	0	0.025	0.022	33.328	-0.005	-0.005	0.000	0.000	0.000	0.000
197	E	198	LEU	0	-0.017	-0.009	34.354	-0.001	-0.001	0.000	0.000	0.000	0.000
198	E	199	ALA	0	-0.002	-0.010	35.790	0.002	0.002	0.000	0.000	0.000	0.000
199	E	200	THR	0	-0.044	-0.030	30.232	-0.003	-0.003	0.000	0.000	0.000	0.000
200	E	201	ALA	0	0.039	0.030	33.340	0.000	0.000	0.000	0.000	0.000	0.000
201	E	202	LYS	1	0.767	0.846	35.214	0.077	0.077	0.000	0.000	0.000	0.000
202	E	203	VAL	0	0.030	0.019	33.614	0.004	0.004	0.000	0.000	0.000	0.000
203	E	204	ILE	0	-0.010	0.002	30.315	0.002	0.002	0.000	0.000	0.000	0.000
204	E	205	GLN	0	0.005	0.003	33.804	0.007	0.007	0.000	0.000	0.000	0.000
205	E	206	ALA	0	-0.050	-0.027	37.265	0.005	0.005	0.000	0.000	0.000	0.000
206	E	207	TYR	0	-0.020	0.001	31.121	0.001	0.001	0.000	0.000	0.000	0.000
207	E	208	ARG	1	0.811	0.874	30.047	0.126	0.126	0.000	0.000	0.000	0.000
208	E	209	ARG	1	0.853	0.933	35.960	0.074	0.074	0.000	0.000	0.000	0.000
209	E	210	GLY	0	0.022	0.025	37.985	0.005	0.005	0.000	0.000	0.000	0.000
210	E	211	PRO	0	-0.008	-0.007	38.822	0.000	0.000	0.000	0.000	0.000	0.000
211	E	212	ALA	0	0.050	0.034	37.323	-0.003	-0.003	0.000	0.000	0.000	0.000
212	E	213	GLU	-1	-0.928	-0.974	35.580	-0.058	-0.058	0.000	0.000	0.000	0.000
213	E	214	LEU	0	-0.070	-0.045	34.909	-0.001	-0.001	0.000	0.000	0.000	0.000
214	E	215	SER	0	-0.040	-0.027	33.738	-0.006	-0.006	0.000	0.000	0.000	0.000
215	E	216	ASP	-1	-0.861	-0.896	31.802	-0.087	-0.087	0.000	0.000	0.000	0.000
216	E	217	GLY	0	-0.021	-0.007	28.163	-0.004	-0.004	0.000	0.000	0.000	0.000
217	E	218	ARG	1	0.795	0.900	20.292	0.202	0.202	0.000	0.000	0.000	0.000
218	E	219	ILE	0	-0.030	-0.018	27.019	-0.002	-0.002	0.000	0.000	0.000	0.000
219	E	220	GLY	0	0.058	0.022	25.557	-0.004	-0.004	0.000	0.000	0.000	0.000
220	E	221	THR	0	-0.047	-0.030	25.609	0.013	0.013	0.000	0.000	0.000	0.000
221	E	222	ILE	0	-0.025	0.007	21.723	-0.018	-0.018	0.000	0.000	0.000	0.000
222	E	223	LEU	0	0.002	-0.003	22.555	0.020	0.020	0.000	0.000	0.000	0.000
223	E	224	ASN	0	-0.001	-0.028	21.102	-0.035	-0.035	0.000	0.000	0.000	0.000
224	E	225	LEU	0	0.057	0.023	18.244	0.009	0.009	0.000	0.000	0.000	0.000
225	E	226	THR	0	-0.078	-0.032	18.606	-0.015	-0.015	0.000	0.000	0.000	0.000
226	E	227	PRO	0	0.030	0.025	18.061	0.023	0.023	0.000	0.000	0.000	0.000
227	E	228	ALA	0	-0.033	-0.007	21.012	0.002	0.002	0.000	0.000	0.000	0.000
228	E	229	TYR	0	-0.090	-0.095	16.906	0.014	0.014	0.000	0.000	0.000	0.000
229	E	230	PRO	0	0.050	0.028	23.691	0.008	0.008	0.000	0.000	0.000	0.000
230	E	231	ALA	0	-0.023	-0.019	25.908	-0.005	-0.005	0.000	0.000	0.000	0.000
231	E	232	SER	0	-0.088	-0.064	27.934	0.003	0.003	0.000	0.000	0.000	0.000
232	E	233	GLN	0	0.014	-0.015	25.608	-0.008	-0.008	0.000	0.000	0.000	0.000
233	E	234	SER	0	-0.046	-0.016	29.227	0.004	0.004	0.000	0.000	0.000	0.000
234	E	235	GLU	-1	-0.883	-0.955	32.264	-0.088	-0.088	0.000	0.000	0.000	0.000
235	E	236	ALA	0	0.018	0.014	34.151	-0.003	-0.003	0.000	0.000	0.000	0.000
236	E	237	ASP	-1	-0.787	-0.866	30.301	-0.110	-0.110	0.000	0.000	0.000	0.000
237	E	238	MET	0	-0.027	-0.013	26.182	-0.009	-0.009	0.000	0.000	0.000	0.000
238	E	239	ALA	0	0.016	0.010	30.288	-0.006	-0.006	0.000	0.000	0.000	0.000
239	E	240	ALA	0	0.007	0.009	32.092	-0.002	-0.002	0.000	0.000	0.000	0.000
240	E	241	ALA	0	-0.013	-0.020	26.878	-0.003	-0.003	0.000	0.000	0.000	0.000
241	E	242	HIS	0	-0.038	-0.025	28.098	-0.016	-0.016	0.000	0.000	0.000	0.000
242	E	243	PHE	0	0.016	-0.001	29.421	-0.003	-0.003	0.000	0.000	0.000	0.000
243	E	244	ALA	0	-0.001	-0.007	28.489	-0.001	-0.001	0.000	0.000	0.000	0.000
244	E	245	GLU	-1	-0.809	-0.895	23.445	-0.234	-0.234	0.000	0.000	0.000	0.000
245	E	246	LEU	0	0.005	0.002	27.010	-0.003	-0.003	0.000	0.000	0.000	0.000
246	E	247	TRP	0	-0.056	-0.053	29.905	0.006	0.006	0.000	0.000	0.000	0.000
247	E	248	ASN	0	-0.084	-0.067	26.439	0.001	0.001	0.000	0.000	0.000	0.000
248	E	249	ASN	0	-0.051	-0.016	22.858	-0.006	-0.006	0.000	0.000	0.000	0.000
249	E	250	ASP	-1	-0.757	-0.872	25.503	-0.200	-0.200	0.000	0.000	0.000	0.000
250	E	251	LEU	0	-0.038	0.002	27.733	0.007	0.007	0.000	0.000	0.000	0.000
251	E	252	PHE	0	0.031	-0.010	27.998	0.007	0.007	0.000	0.000	0.000	0.000
252	E	253	MET	0	-0.015	0.018	22.598	-0.004	-0.004	0.000	0.000	0.000	0.000
253	E	254	GLU	-1	-0.791	-0.902	26.741	-0.136	-0.136	0.000	0.000	0.000	0.000
254	E	255	ALA	0	-0.030	-0.003	29.520	0.006	0.006	0.000	0.000	0.000	0.000
255	E	256	ALA	0	-0.025	-0.016	27.152	0.005	0.005	0.000	0.000	0.000	0.000
256	E	257	VAL	0	-0.003	-0.001	24.437	0.000	0.000	0.000	0.000	0.000	0.000
257	E	258	HIS	0	-0.057	-0.050	26.485	0.009	0.009	0.000	0.000	0.000	0.000
258	E	259	GLY	0	-0.016	0.013	30.746	0.009	0.009	0.000	0.000	0.000	0.000
259	E	260	LYS	1	0.748	0.855	33.180	0.126	0.126	0.000	0.000	0.000	0.000
260	E	261	PHE	0	0.022	0.005	33.262	-0.005	-0.005	0.000	0.000	0.000	0.000
261	E	262	PRO	0	0.072	0.042	31.011	0.006	0.006	0.000	0.000	0.000	0.000
262	E	263	GLU	-1	-0.870	-0.932	33.701	-0.096	-0.096	0.000	0.000	0.000	0.000
263	E	264	GLU	-1	-0.866	-0.922	34.030	-0.110	-0.110	0.000	0.000	0.000	0.000
264	E	265	LEU	0	0.034	0.020	32.932	0.005	0.005	0.000	0.000	0.000	0.000
265	E	266	VAL	0	0.002	-0.001	35.960	0.005	0.005	0.000	0.000	0.000	0.000
266	E	267	ALA	0	-0.023	-0.011	39.068	0.006	0.006	0.000	0.000	0.000	0.000
267	E	268	VAL	0	-0.008	-0.003	37.704	0.005	0.005	0.000	0.000	0.000	0.000
268	E	269	LEU	0	0.038	0.017	37.133	0.004	0.004	0.000	0.000	0.000	0.000
269	E	270	LYS	1	0.909	0.955	41.010	0.069	0.069	0.000	0.000	0.000	0.000
270	E	271	LYS	1	0.786	0.883	42.288	0.080	0.080	0.000	0.000	0.000	0.000
271	E	272	ASP	-1	-0.758	-0.827	41.827	-0.076	-0.076	0.000	0.000	0.000	0.000
272	E	273	GLY	0	-0.040	-0.016	44.964	0.001	0.001	0.000	0.000	0.000	0.000
273	E	274	VAL	0	-0.014	-0.003	41.500	0.002	0.002	0.000	0.000	0.000	0.000
274	E	275	LEU	0	-0.059	-0.021	40.764	-0.001	-0.001	0.000	0.000	0.000	0.000
275	E	276	TRP	0	0.036	0.016	36.127	0.004	0.004	0.000	0.000	0.000	0.000
276	E	277	GLN	0	0.025	0.008	42.949	0.001	0.001	0.000	0.000	0.000	0.000
277	E	278	SER	0	-0.004	0.013	42.304	0.000	0.000	0.000	0.000	0.000	0.000
278	E	279	THR	0	-0.039	-0.031	44.062	0.005	0.005	0.000	0.000	0.000	0.000
279	E	280	PRO	0	0.019	0.012	44.438	-0.003	-0.003	0.000	0.000	0.000	0.000
280	E	281	GLU	-1	-0.837	-0.926	44.338	-0.063	-0.063	0.000	0.000	0.000	0.000
281	E	282	GLU	-1	-0.788	-0.854	41.968	-0.076	-0.076	0.000	0.000	0.000	0.000
282	E	283	LEU	0	0.004	-0.001	39.787	-0.005	-0.005	0.000	0.000	0.000	0.000
283	E	284	ALA	0	0.018	0.015	39.494	-0.004	-0.004	0.000	0.000	0.000	0.000
284	E	285	LEU	0	-0.044	-0.019	39.939	-0.002	-0.002	0.000	0.000	0.000	0.000
285	E	286	ILE	0	0.011	-0.004	34.712	-0.004	-0.004	0.000	0.000	0.000	0.000
286	E	287	ALA	0	-0.012	0.007	35.215	-0.006	-0.006	0.000	0.000	0.000	0.000
287	E	288	GLU	-1	-0.936	-0.957	35.826	-0.086	-0.086	0.000	0.000	0.000	0.000
288	E	289	ASN	0	-0.148	-0.073	34.641	-0.003	-0.003	0.000	0.000	0.000	0.000
289	E	290	ARG	1	0.918	0.961	29.983	0.115	0.115	0.000	0.000	0.000	0.000
290	E	291	VAL	0	-0.022	-0.010	25.399	0.005	0.005	0.000	0.000	0.000	0.000
291	E	292	ASP	-1	-0.795	-0.869	26.317	-0.136	-0.136	0.000	0.000	0.000	0.000
292	E	293	TYR	0	-0.132	-0.083	20.832	-0.014	-0.014	0.000	0.000	0.000	0.000
293	E	294	LEU	0	0.036	0.007	20.797	0.017	0.017	0.000	0.000	0.000	0.000
294	E	295	GLY	0	-0.001	0.001	18.966	-0.025	-0.025	0.000	0.000	0.000	0.000
295	E	296	LEU	0	-0.033	-0.011	17.062	0.025	0.025	0.000	0.000	0.000	0.000
296	E	297	ASN	0	-0.011	-0.012	17.201	-0.057	-0.057	0.000	0.000	0.000	0.000
297	E	298	PHE	0	0.008	-0.007	15.102	-0.007	-0.007	0.000	0.000	0.000	0.000
298	E	299	TYR	0	-0.013	-0.032	16.690	-0.014	-0.014	0.000	0.000	0.000	0.000
299	E	300	HIS	1	0.818	0.898	18.005	0.215	0.215	0.000	0.000	0.000	0.000
300	E	301	PRO	0	0.025	0.024	17.802	-0.006	-0.006	0.000	0.000	0.000	0.000
301	E	302	LYS	1	0.877	0.964	19.826	0.168	0.168	0.000	0.000	0.000	0.000
302	E	303	ARG	1	0.822	0.893	18.766	0.210	0.210	0.000	0.000	0.000	0.000
303	E	304	VAL	0	-0.009	0.007	25.296	0.008	0.008	0.000	0.000	0.000	0.000
304	E	305	LYS	1	0.776	0.874	28.857	0.088	0.088	0.000	0.000	0.000	0.000
305	E	306	ALA	0	0.040	0.005	31.745	0.000	0.000	0.000	0.000	0.000	0.000
306	E	307	PRO	0	-0.038	-0.010	35.175	0.001	0.001	0.000	0.000	0.000	0.000
307	E	308	ASP	-1	-0.851	-0.904	37.606	-0.078	-0.078	0.000	0.000	0.000	0.000
308	E	309	ALA	0	-0.064	-0.040	39.875	0.005	0.005	0.000	0.000	0.000	0.000
309	E	310	ILE	0	0.027	0.015	40.713	-0.001	-0.001	0.000	0.000	0.000	0.000
310	E	311	PRO	0	-0.004	0.014	41.648	0.004	0.004	0.000	0.000	0.000	0.000
311	E	312	VAL	0	-0.027	-0.021	44.677	0.000	0.000	0.000	0.000	0.000	0.000
312	E	313	ILE	0	-0.038	-0.017	47.632	0.002	0.002	0.000	0.000	0.000	0.000
313	E	314	SER	0	-0.008	-0.019	44.584	0.000	0.000	0.000	0.000	0.000	0.000
314	E	315	PRO	0	-0.027	-0.016	46.826	0.000	0.000	0.000	0.000	0.000	0.000
315	E	316	SER	0	0.038	0.022	43.921	-0.001	-0.001	0.000	0.000	0.000	0.000
316	E	317	TRP	0	-0.014	-0.003	36.735	-0.001	-0.001	0.000	0.000	0.000	0.000
317	E	318	SER	0	0.052	0.015	37.517	-0.003	-0.003	0.000	0.000	0.000	0.000
318	E	319	PRO	0	0.019	0.029	33.712	0.002	0.002	0.000	0.000	0.000	0.000
319	E	320	GLU	-1	-0.829	-0.937	31.689	-0.124	-0.124	0.000	0.000	0.000	0.000
320	E	321	TRP	0	-0.032	-0.016	35.501	0.004	0.004	0.000	0.000	0.000	0.000
321	E	322	TYR	0	-0.071	-0.064	35.659	0.005	0.005	0.000	0.000	0.000	0.000
322	E	323	TYR	0	-0.011	-0.015	30.722	-0.006	-0.006	0.000	0.000	0.000	0.000
323	E	324	ASP	-1	-0.778	-0.854	33.838	-0.090	-0.090	0.000	0.000	0.000	0.000
324	E	325	PRO	0	0.017	-0.018	29.804	-0.007	-0.007	0.000	0.000	0.000	0.000
325	E	326	TYR	0	0.013	0.015	25.989	0.010	0.010	0.000	0.000	0.000	0.000
326	E	327	LEU	0	-0.057	-0.034	27.189	-0.010	-0.010	0.000	0.000	0.000	0.000
327	E	328	MET	0	0.012	0.016	20.243	0.006	0.006	0.000	0.000	0.000	0.000
328	E	329	PRO	0	0.019	0.008	25.545	-0.001	-0.001	0.000	0.000	0.000	0.000
329	E	330	GLY	0	-0.004	-0.011	24.391	-0.005	-0.005	0.000	0.000	0.000	0.000
330	E	331	ARG	1	0.893	0.980	21.247	0.133	0.133	0.000	0.000	0.000	0.000
331	E	332	ARG	1	0.846	0.889	13.504	0.253	0.253	0.000	0.000	0.000	0.000
332	E	333	MET	0	-0.012	-0.017	20.315	-0.012	-0.012	0.000	0.000	0.000	0.000
333	E	334	ASN	0	0.004	0.000	20.941	0.020	0.020	0.000	0.000	0.000	0.000
334	E	335	VAL	0	0.039	-0.005	22.607	0.001	0.001	0.000	0.000	0.000	0.000
335	E	336	ASP	-1	-0.755	-0.840	25.722	-0.095	-0.095	0.000	0.000	0.000	0.000
336	E	337	LYS	1	0.880	0.956	23.797	0.145	0.145	0.000	0.000	0.000	0.000
337	E	338	GLY	0	0.032	0.038	26.332	-0.002	-0.002	0.000	0.000	0.000	0.000
338	E	339	TRP	0	-0.009	-0.015	21.925	-0.009	-0.009	0.000	0.000	0.000	0.000
339	E	340	GLU	-1	-0.797	-0.889	19.391	-0.204	-0.204	0.000	0.000	0.000	0.000
340	E	341	ILE	0	-0.038	-0.030	15.219	-0.021	-0.021	0.000	0.000	0.000	0.000
341	E	342	TYR	0	0.038	0.011	15.348	0.014	0.014	0.000	0.000	0.000	0.000
342	E	343	PRO	0	-0.046	-0.036	10.246	-0.011	-0.011	0.000	0.000	0.000	0.000
343	E	344	GLU	-1	-0.787	-0.881	11.064	-0.475	-0.475	0.000	0.000	0.000	0.000
344	E	345	ALA	0	0.047	0.018	12.073	-0.040	-0.040	0.000	0.000	0.000	0.000
345	E	346	VAL	0	-0.033	-0.012	10.071	0.012	0.012	0.000	0.000	0.000	0.000
346	E	347	TYR	0	-0.051	-0.017	8.992	-0.067	-0.067	0.000	0.000	0.000	0.000
347	E	348	ASP	-1	-0.784	-0.867	11.132	-0.377	-0.377	0.000	0.000	0.000	0.000
348	E	349	ILE	0	-0.023	-0.003	14.321	0.031	0.031	0.000	0.000	0.000	0.000
349	E	350	ALA	0	0.000	0.009	11.610	0.020	0.020	0.000	0.000	0.000	0.000
350	E	351	ILE	0	-0.015	0.008	13.367	0.026	0.026	0.000	0.000	0.000	0.000
351	E	352	LYS	1	0.826	0.901	15.686	0.258	0.258	0.000	0.000	0.000	0.000
352	E	353	MET	0	-0.015	-0.012	16.302	0.037	0.037	0.000	0.000	0.000	0.000
353	E	354	ARG	1	0.731	0.818	14.569	0.434	0.434	0.000	0.000	0.000	0.000
354	E	355	ASP	-1	-0.822	-0.879	17.955	-0.290	-0.290	0.000	0.000	0.000	0.000
355	E	356	HIS	0	-0.061	-0.037	20.832	0.019	0.019	0.000	0.000	0.000	0.000
356	E	357	TYR	0	-0.012	-0.038	21.562	0.020	0.020	0.000	0.000	0.000	0.000
357	E	358	ASP	-1	-0.857	-0.924	22.499	-0.190	-0.190	0.000	0.000	0.000	0.000
358	E	359	ASN	0	-0.020	0.004	16.466	-0.031	-0.031	0.000	0.000	0.000	0.000
359	E	360	ILE	0	0.022	0.026	19.711	-0.008	-0.008	0.000	0.000	0.000	0.000
360	E	361	PRO	0	-0.017	-0.011	18.115	-0.037	-0.037	0.000	0.000	0.000	0.000
361	E	362	TRP	0	0.020	-0.008	12.499	0.007	0.007	0.000	0.000	0.000	0.000
362	E	363	PHE	0	0.026	0.018	14.695	-0.050	-0.050	0.000	0.000	0.000	0.000
363	E	364	LEU	0	0.010	-0.003	11.558	0.034	0.034	0.000	0.000	0.000	0.000
364	E	365	SER	0	-0.008	-0.015	14.650	-0.010	-0.010	0.000	0.000	0.000	0.000
365	E	366	GLU	-1	-0.748	-0.853	17.412	-0.190	-0.190	0.000	0.000	0.000	0.000
366	E	367	ASN	0	-0.034	-0.009	12.637	-0.062	-0.062	0.000	0.000	0.000	0.000
367	E	368	GLY	0	0.052	0.029	15.741	-0.001	-0.001	0.000	0.000	0.000	0.000
368	E	369	VAL	0	-0.037	-0.018	16.987	0.007	0.007	0.000	0.000	0.000	0.000
369	E	370	GLY	0	0.092	0.036	19.152	0.009	0.009	0.000	0.000	0.000	0.000
370	E	371	ILE	0	-0.078	-0.027	21.621	0.003	0.003	0.000	0.000	0.000	0.000
371	E	372	SER	0	0.027	-0.006	24.520	0.005	0.005	0.000	0.000	0.000	0.000
372	E	373	GLY	0	0.029	0.013	27.575	0.001	0.001	0.000	0.000	0.000	0.000
373	E	374	GLU	-1	-0.727	-0.830	22.896	-0.120	-0.120	0.000	0.000	0.000	0.000
374	E	375	ASP	-1	-0.829	-0.902	26.898	-0.044	-0.044	0.000	0.000	0.000	0.000
375	E	376	ARG	1	0.839	0.902	28.157	0.078	0.078	0.000	0.000	0.000	0.000
376	E	377	TYR	0	-0.021	-0.008	24.292	0.004	0.004	0.000	0.000	0.000	0.000
377	E	378	ARG	1	0.712	0.834	25.338	0.048	0.048	0.000	0.000	0.000	0.000
378	E	379	ASP	-1	-0.803	-0.900	25.940	-0.011	-0.011	0.000	0.000	0.000	0.000
379	E	380	GLU	-1	-0.914	-0.949	28.038	-0.002	-0.002	0.000	0.000	0.000	0.000
380	E	381	THR	0	-0.078	-0.037	26.952	-0.001	-0.001	0.000	0.000	0.000	0.000
381	E	382	GLY	0	0.020	0.017	29.653	-0.003	-0.003	0.000	0.000	0.000	0.000
382	E	383	GLN	0	-0.070	-0.046	21.663	-0.008	-0.008	0.000	0.000	0.000	0.000
383	E	384	ILE	0	0.022	0.009	22.949	0.002	0.002	0.000	0.000	0.000	0.000
384	E	385	GLN	0	0.028	0.011	20.181	-0.002	-0.002	0.000	0.000	0.000	0.000
385	E	386	ASP	-1	-0.730	-0.814	19.306	-0.143	-0.143	0.000	0.000	0.000	0.000
386	E	387	ASP	-1	-0.848	-0.936	16.547	-0.087	-0.087	0.000	0.000	0.000	0.000
387	E	388	TYR	0	-0.052	-0.060	15.359	-0.017	-0.017	0.000	0.000	0.000	0.000
388	E	389	ARG	1	0.767	0.865	15.533	0.140	0.140	0.000	0.000	0.000	0.000
389	E	390	ILE	0	0.016	0.013	11.900	-0.045	-0.045	0.000	0.000	0.000	0.000
390	E	391	GLN	0	-0.026	-0.007	11.176	-0.061	-0.061	0.000	0.000	0.000	0.000
391	E	392	PHE	0	0.041	0.021	10.742	-0.047	-0.047	0.000	0.000	0.000	0.000
392	E	393	LEU	0	0.037	0.033	11.332	-0.054	-0.054	0.000	0.000	0.000	0.000
393	E	394	LYS	1	0.932	0.970	6.136	0.122	0.122	0.000	0.000	0.000	0.000
394	E	395	GLU	-1	-0.840	-0.880	6.322	-0.402	-0.402	0.000	0.000	0.000	0.000
395	E	396	HIS	1	0.849	0.914	7.423	0.340	0.340	0.000	0.000	0.000	0.000
396	E	397	LEU	0	0.032	0.035	5.616	-0.080	-0.080	0.000	0.000	0.000	0.000
397	E	398	THR	0	-0.020	-0.036	2.509	-1.329	-0.593	0.750	-0.322	-1.165	0.001
398	E	399	TYR	0	-0.083	-0.075	3.924	-0.800	-0.538	0.001	-0.033	-0.231	0.000
399	E	400	LEU	0	0.032	0.022	6.668	-0.006	-0.006	0.000	0.000	0.000	0.000
400	E	401	HIS	0	-0.045	-0.017	2.455	-7.123	-2.683	2.890	-2.594	-4.736	-0.035
401	E	402	LYS	1	0.920	0.964	4.204	1.106	1.325	-0.001	-0.023	-0.196	0.000
402	E	403	GLY	0	0.052	0.021	6.045	0.299	0.299	0.000	0.000	0.000	0.000
403	E	404	ILE	0	-0.036	-0.010	7.010	0.177	0.177	0.000	0.000	0.000	0.000
404	E	405	GLU	-1	-0.952	-0.971	5.711	-1.102	-1.102	0.000	0.000	0.000	0.000
405	E	406	ALA	0	-0.064	-0.026	7.823	0.274	0.274	0.000	0.000	0.000	0.000
406	E	407	GLY	0	0.015	0.009	10.948	0.142	0.142	0.000	0.000	0.000	0.000
407	E	408	SER	0	-0.020	-0.016	12.136	0.094	0.094	0.000	0.000	0.000	0.000
408	E	409	ASN	0	-0.061	-0.029	12.805	-0.114	-0.114	0.000	0.000	0.000	0.000
409	E	410	CYS	0	-0.065	-0.008	11.173	0.025	0.025	0.000	0.000	0.000	0.000
410	E	411	PHE	0	0.015	-0.005	11.943	-0.085	-0.085	0.000	0.000	0.000	0.000
411	E	412	GLY	0	0.031	-0.004	12.374	0.053	0.053	0.000	0.000	0.000	0.000
412	E	413	TYR	0	-0.048	-0.047	10.426	-0.064	-0.064	0.000	0.000	0.000	0.000
413	E	414	HIS	0	-0.023	-0.015	12.494	0.047	0.047	0.000	0.000	0.000	0.000
414	E	415	VAL	0	0.002	-0.003	14.038	0.002	0.002	0.000	0.000	0.000	0.000
415	E	416	TRP	0	-0.005	0.014	16.252	0.029	0.029	0.000	0.000	0.000	0.000
416	E	417	THR	0	-0.028	-0.047	19.368	0.005	0.005	0.000	0.000	0.000	0.000
417	E	418	PRO	0	0.009	0.012	20.202	0.002	0.002	0.000	0.000	0.000	0.000
418	E	419	ILE	0	0.006	-0.005	21.311	0.011	0.011	0.000	0.000	0.000	0.000
419	E	420	ASP	-1	-0.731	-0.856	24.750	-0.123	-0.123	0.000	0.000	0.000	0.000
420	E	421	GLY	0	0.033	0.035	26.420	0.009	0.009	0.000	0.000	0.000	0.000
421	E	422	TRP	0	-0.042	-0.015	28.451	-0.006	-0.006	0.000	0.000	0.000	0.000
422	E	423	SER	0	-0.015	-0.007	27.454	-0.007	-0.007	0.000	0.000	0.000	0.000
423	E	424	TRP	0	0.035	0.005	28.809	0.004	0.004	0.000	0.000	0.000	0.000
424	E	425	LEU	0	0.097	0.064	32.774	0.003	0.003	0.000	0.000	0.000	0.000
425	E	426	ASN	0	-0.098	-0.046	30.399	0.006	0.006	0.000	0.000	0.000	0.000
426	E	427	ALA	0	0.038	0.021	32.382	0.001	0.001	0.000	0.000	0.000	0.000
427	E	428	TYR	0	-0.004	-0.014	30.212	-0.006	-0.006	0.000	0.000	0.000	0.000
428	E	429	LYS	1	0.837	0.940	29.796	0.099	0.099	0.000	0.000	0.000	0.000
429	E	430	ASN	0	-0.099	-0.064	25.759	0.008	0.008	0.000	0.000	0.000	0.000
430	E	431	ARG	1	0.817	0.911	25.391	0.085	0.085	0.000	0.000	0.000	0.000
431	E	432	TYR	0	0.014	-0.012	20.606	0.001	0.001	0.000	0.000	0.000	0.000
432	E	433	GLY	0	-0.040	0.008	20.586	-0.018	-0.018	0.000	0.000	0.000	0.000
433	E	434	LEU	0	-0.010	-0.004	16.107	0.006	0.006	0.000	0.000	0.000	0.000
434	E	435	VAL	0	-0.021	-0.004	20.042	0.019	0.019	0.000	0.000	0.000	0.000
435	E	436	GLU	-1	-0.808	-0.902	23.546	-0.069	-0.069	0.000	0.000	0.000	0.000
436	E	437	ASN	0	-0.014	-0.018	26.538	0.009	0.009	0.000	0.000	0.000	0.000
437	E	438	ASN	0	0.018	0.010	29.835	-0.003	-0.003	0.000	0.000	0.000	0.000
438	E	439	ILE	0	0.044	0.008	32.606	0.003	0.003	0.000	0.000	0.000	0.000
439	E	440	HIS	0	0.014	0.022	34.939	0.002	0.002	0.000	0.000	0.000	0.000
440	E	441	THR	0	-0.037	-0.031	36.678	0.002	0.002	0.000	0.000	0.000	0.000
441	E	442	GLN	0	0.021	0.028	34.104	-0.001	-0.001	0.000	0.000	0.000	0.000
442	E	443	VAL	0	0.024	0.024	32.521	-0.002	-0.002	0.000	0.000	0.000	0.000
443	E	444	ARG	1	0.776	0.870	28.167	0.071	0.071	0.000	0.000	0.000	0.000
444	E	445	ARG	1	0.851	0.927	26.471	0.041	0.041	0.000	0.000	0.000	0.000
445	E	446	PRO	0	-0.001	-0.004	21.935	-0.010	-0.010	0.000	0.000	0.000	0.000
446	E	447	LYS	1	0.792	0.912	20.873	0.135	0.135	0.000	0.000	0.000	0.000
447	E	448	ALA	0	0.038	0.015	18.498	-0.002	-0.002	0.000	0.000	0.000	0.000
448	E	449	SER	0	-0.077	-0.091	15.606	-0.004	-0.004	0.000	0.000	0.000	0.000
449	E	450	ALA	0	0.032	0.029	15.320	-0.031	-0.031	0.000	0.000	0.000	0.000
450	E	451	TYR	0	0.036	0.012	16.455	-0.006	-0.006	0.000	0.000	0.000	0.000
451	E	452	TRP	0	-0.072	-0.040	8.103	0.027	0.027	0.000	0.000	0.000	0.000
452	E	453	PHE	0	0.032	0.011	11.207	-0.016	-0.016	0.000	0.000	0.000	0.000
453	E	454	LYS	1	0.928	0.978	12.434	0.001	0.001	0.000	0.000	0.000	0.000
454	E	455	LYS	1	0.870	0.952	10.725	-0.005	-0.005	0.000	0.000	0.000	0.000
455	E	456	VAL	0	0.002	0.010	7.046	0.058	0.058	0.000	0.000	0.000	0.000
456	E	457	ALA	0	0.032	0.017	9.198	-0.063	-0.063	0.000	0.000	0.000	0.000
457	E	458	THR	0	-0.071	-0.058	11.825	0.044	0.044	0.000	0.000	0.000	0.000
458	E	459	HIS	0	-0.077	-0.040	8.721	0.163	0.163	0.000	0.000	0.000	0.000
459	E	460	ASN	0	0.026	0.030	8.433	0.111	0.111	0.000	0.000	0.000	0.000
460	E	461	ARG	1	0.906	0.943	4.128	-1.648	-1.410	-0.001	-0.070	-0.167	0.000
461	E	462	LEU	0	-0.016	0.008	2.298	-1.438	0.193	2.162	-0.941	-2.853	-0.002

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Interactive mode: IFIE and PIEDA for fragment #1(E:2:LEU)