FMO DATABASE

FMODB ID: LN6G9

Calculation Name: 1TVL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TVL

Chain ID: A

ChEMBL ID:

UniProt ID: O34974

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	390
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6518865.098009
FMO2-HF: Nuclear repulsion	6368932.166937
FMO2-HF: Total energy	-149932.931072
FMO2-MP2: Total energy	-150379.681936

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:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-315.005	-292.636	19.298	-15.805	-25.86	-0.184

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / q_NPA : 0.902

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	ASP	-1	-0.854	-0.929	2.236	-102.940	-96.197	5.750	-5.464	-7.029	-0.072
4	A	6	PHE	0	-0.025	-0.008	3.489	-0.928	-0.548	0.027	-0.269	-0.137	-0.002
5	A	7	ILE	0	-0.013	0.002	5.612	-4.410	-4.410	0.000	0.000	0.000	0.000
6	A	8	GLN	0	-0.049	-0.027	7.040	2.777	2.777	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.044	0.011	9.253	-1.230	-1.230	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.021	0.021	12.014	0.927	0.927	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.009	0.004	14.652	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	12	MET	0	-0.020	-0.001	17.886	0.381	0.381	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.054	-0.016	19.865	0.340	0.340	0.000	0.000	0.000	0.000
12	A	14	HIS	0	-0.003	-0.023	23.540	0.116	0.116	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.027	0.020	25.581	0.283	0.283	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.041	-0.008	28.666	-0.164	-0.164	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.026	0.019	26.669	0.067	0.067	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.061	-0.048	25.749	0.284	0.284	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.016	-0.008	26.778	0.202	0.202	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.007	-0.036	29.506	0.014	0.014	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.817	-0.915	32.896	-8.427	-8.427	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.044	0.030	30.891	0.127	0.127	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.000	-0.019	31.940	0.094	0.094	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.855	0.935	34.031	8.283	8.283	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.005	0.020	33.265	0.234	0.234	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.012	-0.014	35.267	0.036	0.036	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.888	-0.939	32.868	-9.328	-9.328	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.101	-0.037	31.125	-0.251	-0.251	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.807	-0.883	33.533	-8.495	-8.495	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.009	-0.015	34.317	-0.250	-0.250	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.082	-0.048	36.302	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.027	-0.003	31.233	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.012	-0.057	31.102	-0.203	-0.203	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.079	-0.023	32.259	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	35	ASN	0	0.009	0.031	33.700	0.135	0.135	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.065	0.001	31.999	-0.329	-0.329	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.882	-0.958	32.270	-9.494	-9.494	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.023	-0.001	27.667	-0.352	-0.352	0.000	0.000	0.000	0.000
37	A	39	TYR	0	0.023	-0.010	26.996	-0.374	-0.374	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.033	-0.007	27.376	-0.479	-0.479	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.995	1.004	28.049	9.225	9.225	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.897	0.952	23.911	12.435	12.435	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.015	0.006	23.364	-0.658	-0.658	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.018	-0.018	23.301	-0.414	-0.414	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.038	-0.007	22.726	-0.176	-0.176	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.028	0.003	19.388	-0.525	-0.525	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.813	-0.894	19.459	-14.455	-14.455	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.938	0.973	20.935	12.239	12.239	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.028	0.017	18.653	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.032	0.008	15.595	-1.452	-1.452	0.000	0.000	0.000	0.000
49	A	51	PHE	0	-0.014	0.005	15.001	-1.347	-1.347	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.031	0.020	12.396	0.323	0.323	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.065	-0.027	11.904	1.134	1.134	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.016	0.027	16.796	-0.315	-0.315	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.018	-0.018	17.773	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.003	0.011	19.823	0.378	0.378	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.007	0.002	22.319	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.864	-0.963	23.567	-10.441	-10.441	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.068	-0.031	26.724	-0.230	-0.230	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.014	-0.004	29.562	0.273	0.273	0.000	0.000	0.000	0.000
59	A	61	PHE	0	-0.025	-0.025	32.836	0.349	0.349	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.011	0.021	33.913	-0.269	-0.269	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.007	0.002	36.249	0.263	0.263	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.854	-0.942	38.233	-7.576	-7.576	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.899	0.946	37.720	7.574	7.574	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.053	-0.004	34.081	-0.151	-0.151	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.026	0.024	28.762	0.188	0.188	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.080	0.018	33.181	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	69	HIS	0	0.069	0.093	27.281	0.432	0.432	0.000	0.000	0.000	0.000
68	A	70	PHE	0	-0.085	-0.057	26.953	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.039	0.000	32.169	0.127	0.127	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.028	-0.016	34.855	0.207	0.207	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.969	0.993	27.143	10.653	10.653	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.020	0.001	30.565	0.222	0.222	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.757	-0.874	30.820	-10.402	-10.402	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.020	0.000	25.923	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.019	-0.003	27.022	-0.226	-0.226	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.052	-0.024	28.891	0.018	0.018	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.005	0.010	27.399	0.017	0.017	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.018	0.008	23.246	-0.109	-0.109	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.017	-0.029	26.930	-0.128	-0.128	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.042	-0.018	29.522	0.113	0.113	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.008	-0.002	25.744	0.074	0.074	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.002	0.030	26.615	-0.244	-0.244	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.038	-0.017	27.638	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.056	-0.019	29.016	0.254	0.254	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.010	-0.009	24.465	-0.294	-0.294	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.876	0.922	24.546	11.800	11.800	0.000	0.000	0.000	0.000
87	A	89	ASN	0	-0.010	-0.015	19.852	0.251	0.251	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.045	0.015	18.368	-0.676	-0.676	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.051	0.010	17.824	0.730	0.730	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.023	-0.019	18.822	0.238	0.238	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.001	0.009	16.655	0.383	0.383	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.031	0.009	20.094	0.223	0.223	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.027	-0.006	22.543	-0.456	-0.456	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.026	0.014	23.687	0.557	0.557	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.002	0.011	25.217	-0.190	-0.190	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.015	-0.001	25.767	0.310	0.310	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.018	-0.001	28.491	0.251	0.251	0.000	0.000	0.000	0.000
98	A	100	PHE	0	-0.062	-0.047	31.447	0.389	0.389	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.008	0.004	31.779	0.320	0.320	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.820	-0.912	32.517	-8.843	-8.843	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.039	0.025	30.301	-0.149	-0.149	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.040	0.008	31.143	-0.184	-0.184	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.040	-0.025	33.041	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.059	0.031	27.313	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.018	0.019	28.216	-0.222	-0.222	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.949	0.976	29.006	8.527	8.527	0.000	0.000	0.000	0.000
107	A	109	GLN	0	-0.042	-0.019	30.316	-0.213	-0.213	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.037	0.023	23.751	-0.133	-0.133	0.000	0.000	0.000	0.000
109	A	111	MET	0	-0.017	0.016	26.178	-0.375	-0.375	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.027	-0.023	27.782	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.043	0.023	24.447	0.048	0.048	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.731	-0.832	23.047	-13.803	-13.803	0.000	0.000	0.000	0.000
113	A	115	HIS	0	-0.103	-0.061	25.738	0.013	0.013	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.059	-0.022	28.853	0.055	0.055	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.028	-0.029	24.788	-0.105	-0.105	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.044	-0.011	25.285	-0.311	-0.311	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.030	-0.011	22.877	-0.334	-0.334	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.880	0.914	20.201	12.521	12.521	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.027	0.029	20.438	-0.376	-0.376	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.029	0.006	18.702	-0.678	-0.678	0.000	0.000	0.000	0.000
121	A	123	TRP	0	-0.036	-0.027	19.579	0.653	0.653	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.003	-0.008	18.787	-1.237	-1.237	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.018	0.020	19.862	0.874	0.874	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.020	-0.003	21.303	-0.349	-0.349	0.000	0.000	0.000	0.000
125	A	127	THR	0	0.029	0.003	23.103	0.533	0.533	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.029	-0.012	25.726	0.645	0.645	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.012	0.027	27.227	-0.196	-0.196	0.000	0.000	0.000	0.000
128	A	130	GLN	0	0.036	0.000	29.229	0.030	0.030	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.786	-0.912	31.572	-8.549	-8.549	0.000	0.000	0.000	0.000
130	A	132	GLY	0	-0.027	-0.020	34.754	0.207	0.207	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.021	0.015	33.271	0.167	0.167	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.015	0.018	35.334	0.101	0.101	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.982	0.991	37.259	7.974	7.974	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.029	-0.008	36.971	0.360	0.360	0.000	0.000	0.000	0.000
135	A	137	HIS	1	0.795	0.885	35.163	8.822	8.822	0.000	0.000	0.000	0.000
136	A	138	SER	0	0.005	0.003	39.149	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.931	0.982	36.091	8.604	8.604	0.000	0.000	0.000	0.000
138	A	140	SER	0	0.012	0.004	41.011	0.053	0.053	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.042	-0.031	38.262	0.256	0.256	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.071	-0.022	31.863	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.029	0.033	33.461	0.155	0.155	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.858	-0.922	33.083	-9.615	-9.615	0.000	0.000	0.000	0.000
143	A	145	HIS	0	0.022	-0.009	25.780	-0.503	-0.503	0.000	0.000	0.000	0.000
144	A	146	THR	0	0.020	0.014	28.864	-0.476	-0.476	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.784	-0.888	29.731	-8.893	-8.893	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.800	0.889	28.392	10.329	10.329	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.008	0.001	22.064	-0.556	-0.556	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.906	-0.945	26.786	-9.952	-9.952	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.046	-0.024	29.347	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.003	-0.009	25.070	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	153	GLN	0	-0.025	-0.004	23.125	-0.527	-0.527	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.696	-0.841	26.176	-9.267	-9.267	0.000	0.000	0.000	0.000
153	A	155	HIS	0	-0.032	-0.016	27.737	-0.229	-0.229	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.028	-0.005	20.916	0.021	0.021	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.868	-0.927	25.550	-11.837	-11.837	0.000	0.000	0.000	0.000
156	A	158	VAL	0	-0.028	-0.014	27.064	0.169	0.169	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.075	-0.028	25.613	0.181	0.181	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.948	0.973	17.954	15.299	15.299	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.027	0.032	25.871	0.042	0.042	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.060	-0.024	29.097	0.303	0.303	0.000	0.000	0.000	0.000
161	A	163	TRP	0	0.021	0.011	22.227	0.170	0.170	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.083	-0.043	25.146	-0.076	-0.076	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.018	-0.015	29.107	0.356	0.356	0.000	0.000	0.000	0.000
164	A	166	TRP	0	-0.048	-0.023	31.805	0.384	0.384	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.801	-0.878	30.589	-9.773	-9.773	0.000	0.000	0.000	0.000
166	A	168	HIS	0	-0.010	-0.017	27.842	0.113	0.113	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.858	-0.918	29.863	-9.557	-9.557	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.014	-0.002	32.922	0.327	0.327	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.029	-0.026	34.583	0.354	0.354	0.000	0.000	0.000	0.000
170	A	172	ILE	0	0.001	0.023	37.138	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	173	HIS	0	-0.052	-0.026	37.378	0.040	0.040	0.000	0.000	0.000	0.000
172	A	174	ASN	0	0.031	0.031	41.499	0.223	0.223	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.986	0.971	44.380	7.113	7.113	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.935	0.976	47.281	6.306	6.306	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.026	-0.031	46.949	0.083	0.083	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.039	0.028	48.170	0.103	0.103	0.000	0.000	0.000	0.000
177	A	179	GLN	0	-0.019	0.010	43.295	0.014	0.014	0.000	0.000	0.000	0.000
178	A	180	PHE	0	0.010	-0.002	40.237	-0.117	-0.117	0.000	0.000	0.000	0.000
179	A	181	PHE	0	0.004	-0.014	39.147	-0.173	-0.173	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.844	-0.923	38.446	-7.698	-7.698	0.000	0.000	0.000	0.000
181	A	183	GLN	0	-0.034	-0.037	39.293	-0.152	-0.152	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.004	0.011	39.646	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.844	0.934	33.835	8.946	8.946	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.030	-0.005	35.197	-0.235	-0.235	0.000	0.000	0.000	0.000
185	A	187	HIS	1	0.787	0.857	33.465	9.249	9.249	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.933	0.969	35.598	7.426	7.426	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.034	0.017	32.082	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.111	-0.064	35.427	0.183	0.183	0.000	0.000	0.000	0.000
189	A	191	HIS	0	-0.024	-0.008	32.866	0.052	0.052	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.947	0.947	36.415	7.755	7.755	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.016	0.027	35.557	0.033	0.033	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.932	0.973	35.678	8.455	8.455	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.093	-0.070	33.186	0.183	0.183	0.000	0.000	0.000	0.000
194	A	196	PHE	0	0.009	0.006	31.570	0.047	0.047	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.035	-0.022	36.123	0.131	0.131	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.002	0.002	34.822	0.078	0.078	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.943	-0.961	37.004	-7.425	-7.425	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.038	0.044	36.804	-0.170	-0.170	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.013	-0.031	36.357	0.237	0.237	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.013	-0.001	30.865	0.206	0.206	0.000	0.000	0.000	0.000
201	A	203	ASN	0	-0.015	-0.023	34.921	-0.182	-0.182	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.001	0.000	31.374	0.147	0.147	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.024	0.015	31.937	-0.078	-0.078	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.836	0.915	23.880	11.876	11.876	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.007	-0.023	24.027	0.243	0.243	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.945	0.958	24.538	11.337	11.337	0.000	0.000	0.000	0.000
207	A	209	GLN	0	0.029	0.017	18.740	-1.106	-1.106	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.025	-0.011	20.998	-0.546	-0.546	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.851	-0.927	21.459	-12.569	-12.569	0.000	0.000	0.000	0.000
210	A	212	PRO	0	0.043	0.016	20.727	-0.740	-0.740	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.020	0.018	14.371	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.042	-0.023	16.794	0.745	0.745	0.000	0.000	0.000	0.000
213	A	215	PHE	0	0.012	-0.002	13.057	-1.141	-1.141	0.000	0.000	0.000	0.000
214	A	216	GLN	0	0.024	-0.011	15.232	0.948	0.948	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.027	0.021	15.308	-1.226	-1.226	0.000	0.000	0.000	0.000
216	A	218	GLY	0	-0.025	0.008	17.160	0.546	0.546	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.020	0.006	17.082	-0.623	-0.623	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.004	0.000	18.686	-0.159	-0.159	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.838	-0.930	20.171	-14.344	-14.344	0.000	0.000	0.000	0.000
220	A	222	THR	0	0.035	0.010	21.105	-0.251	-0.251	0.000	0.000	0.000	0.000
221	A	223	GLY	0	-0.009	-0.007	20.698	-0.150	-0.150	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.867	0.923	15.576	17.393	17.393	0.000	0.000	0.000	0.000
223	A	225	GLN	0	0.015	0.011	16.632	-1.107	-1.107	0.000	0.000	0.000	0.000
224	A	226	PHE	0	-0.018	-0.011	18.679	-0.250	-0.250	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.010	-0.007	15.103	-0.118	-0.118	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.038	0.028	14.024	-0.714	-0.714	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.956	1.002	15.095	12.571	12.571	0.000	0.000	0.000	0.000
228	A	230	ASN	0	-0.087	-0.048	17.641	0.420	0.420	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.051	-0.022	14.214	0.379	0.379	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.809	-0.894	12.801	-19.594	-19.594	0.000	0.000	0.000	0.000
231	A	233	ALA	0	-0.013	-0.005	10.440	-2.573	-2.573	0.000	0.000	0.000	0.000
232	A	234	ILE	0	0.002	-0.005	10.487	2.376	2.376	0.000	0.000	0.000	0.000
233	A	235	PHE	0	-0.030	-0.001	11.014	-1.912	-1.912	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.015	-0.013	10.869	1.360	1.360	0.000	0.000	0.000	0.000
235	A	237	HIS	0	0.017	0.019	13.581	-0.653	-0.653	0.000	0.000	0.000	0.000
236	A	238	SER	0	0.012	-0.036	12.624	-1.074	-1.074	0.000	0.000	0.000	0.000
237	A	239	ASN	0	-0.032	-0.015	13.786	0.352	0.352	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.015	-0.011	15.178	0.325	0.325	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.020	0.020	8.780	-1.058	-1.058	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.876	-0.956	11.389	-20.203	-20.203	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.887	-0.936	13.389	-17.068	-17.068	0.000	0.000	0.000	0.000
242	A	244	THR	0	-0.038	-0.020	8.866	-0.067	-0.067	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.935	0.970	8.260	28.305	28.305	0.000	0.000	0.000	0.000
244	A	246	ALA	0	-0.010	0.009	9.655	-0.684	-0.684	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.040	-0.023	10.463	0.535	0.535	0.000	0.000	0.000	0.000
246	A	248	TYR	0	-0.009	-0.046	2.707	3.795	4.691	0.053	-0.338	-0.612	-0.001
247	A	249	ALA	0	0.002	-0.002	8.780	-0.435	-0.435	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.813	-0.906	10.298	-17.405	-17.405	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.015	-0.008	11.034	1.091	1.091	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.817	0.913	4.590	47.745	47.795	-0.001	0.000	-0.048	0.000
251	A	253	SER	0	0.012	0.010	10.332	0.882	0.882	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.827	0.912	13.573	17.547	17.547	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.009	-0.005	12.055	0.919	0.919	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.020	-0.006	13.488	0.835	0.835	0.000	0.000	0.000	0.000
255	A	257	ASP	-1	-0.923	-0.959	14.932	-15.617	-15.617	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.960	-0.955	17.243	-13.639	-13.639	0.000	0.000	0.000	0.000
257	A	259	GLY	0	-0.067	-0.024	18.008	0.555	0.555	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.782	0.873	13.544	20.350	20.350	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.796	-0.881	10.124	-28.177	-28.177	0.000	0.000	0.000	0.000
260	A	262	PRO	0	0.043	0.030	8.422	-0.870	-0.870	0.000	0.000	0.000	0.000
261	A	263	SER	0	-0.071	-0.049	6.197	-3.293	-3.293	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.051	-0.056	7.223	-1.122	-1.122	0.000	0.000	0.000	0.000
263	A	265	VAL	0	-0.008	0.002	8.599	1.895	1.895	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.826	0.924	3.303	47.846	48.187	0.005	-0.088	-0.258	0.000
265	A	267	ILE	0	0.006	-0.002	5.830	4.945	4.945	0.000	0.000	0.000	0.000
266	A	268	PHE	0	0.003	-0.008	6.405	-4.910	-4.910	0.000	0.000	0.000	0.000
267	A	269	PRO	0	0.018	0.001	7.493	3.451	3.451	0.000	0.000	0.000	0.000
268	A	270	GLY	0	0.007	0.016	10.688	-0.267	-0.267	0.000	0.000	0.000	0.000
269	A	271	ILE	0	-0.017	0.026	12.133	0.499	0.499	0.000	0.000	0.000	0.000
270	A	272	SER	0	0.001	-0.008	15.117	0.467	0.467	0.000	0.000	0.000	0.000
271	A	273	PRO	0	-0.028	-0.002	16.061	0.594	0.594	0.000	0.000	0.000	0.000
272	A	274	ILE	0	0.001	0.002	18.617	0.559	0.559	0.000	0.000	0.000	0.000
273	A	275	VAL	0	0.030	0.010	19.207	-0.077	-0.077	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.089	-0.053	22.014	0.552	0.552	0.000	0.000	0.000	0.000
275	A	277	ASP	-1	-0.849	-0.926	23.903	-12.286	-12.286	0.000	0.000	0.000	0.000
276	A	278	THR	0	-0.019	-0.002	25.577	-0.052	-0.052	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.938	-0.974	25.184	-12.100	-12.100	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.879	-0.952	26.103	-10.661	-10.661	0.000	0.000	0.000	0.000
279	A	281	GLU	-1	-0.900	-0.957	28.222	-10.609	-10.609	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.015	-0.008	24.377	0.048	0.048	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.799	-0.901	26.450	-11.192	-11.192	0.000	0.000	0.000	0.000
282	A	284	LYS	1	0.870	0.928	28.173	9.388	9.388	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.950	0.975	27.007	11.477	11.477	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.053	-0.057	25.934	0.161	0.161	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.881	0.934	28.118	9.706	9.706	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.844	-0.916	31.609	-9.160	-9.160	0.000	0.000	0.000	0.000
287	A	289	PHE	0	0.009	-0.009	29.282	0.140	0.140	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.026	-0.011	30.033	0.153	0.153	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.988	-1.001	31.620	-8.493	-8.493	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.058	-0.012	32.803	0.289	0.289	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.040	-0.002	33.780	0.178	0.178	0.000	0.000	0.000	0.000
292	A	294	PRO	0	-0.009	-0.011	36.195	0.165	0.165	0.000	0.000	0.000	0.000
293	A	295	ILE	0	-0.004	-0.025	38.991	-0.030	-0.030	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.920	-0.964	39.943	-7.905	-7.905	0.000	0.000	0.000	0.000
295	A	297	ASN	0	0.057	0.042	35.955	0.220	0.220	0.000	0.000	0.000	0.000
296	A	298	ALA	0	-0.053	-0.031	37.028	-0.230	-0.230	0.000	0.000	0.000	0.000
297	A	299	VAL	0	-0.087	-0.029	39.205	0.018	0.018	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.030	-0.006	34.007	0.007	0.007	0.000	0.000	0.000	0.000
299	A	341	GLU	-1	-0.964	-0.995	29.768	-9.783	-9.783	0.000	0.000	0.000	0.000
300	A	342	ALA	0	0.015	0.019	30.366	0.318	0.318	0.000	0.000	0.000	0.000
301	A	343	LYS	1	0.966	0.959	24.783	11.612	11.612	0.000	0.000	0.000	0.000
302	A	344	ALA	0	0.009	0.016	30.876	0.193	0.193	0.000	0.000	0.000	0.000
303	A	345	ARG	1	0.831	0.901	27.615	10.642	10.642	0.000	0.000	0.000	0.000
304	A	346	ASN	0	-0.031	-0.020	32.276	0.075	0.075	0.000	0.000	0.000	0.000
305	A	347	LEU	0	0.018	0.031	30.876	0.094	0.094	0.000	0.000	0.000	0.000
306	A	348	THR	0	-0.014	-0.021	35.401	0.241	0.241	0.000	0.000	0.000	0.000
307	A	349	LEU	0	0.050	0.014	36.978	-0.170	-0.170	0.000	0.000	0.000	0.000
308	A	350	ARG	1	0.943	0.980	37.651	7.546	7.546	0.000	0.000	0.000	0.000
309	A	351	GLU	-1	-0.808	-0.900	34.009	-8.912	-8.912	0.000	0.000	0.000	0.000
310	A	352	VAL	0	0.011	0.006	33.134	-0.284	-0.284	0.000	0.000	0.000	0.000
311	A	353	ALA	0	0.004	0.005	32.923	-0.233	-0.233	0.000	0.000	0.000	0.000
312	A	354	GLN	0	0.007	-0.006	33.208	-0.239	-0.239	0.000	0.000	0.000	0.000
313	A	355	GLU	-1	-0.809	-0.895	28.681	-11.059	-11.059	0.000	0.000	0.000	0.000
314	A	356	MET	0	-0.044	-0.015	28.395	-0.538	-0.538	0.000	0.000	0.000	0.000
315	A	357	ALA	0	-0.038	-0.010	29.303	-0.207	-0.207	0.000	0.000	0.000	0.000
316	A	358	PHE	0	-0.042	-0.017	25.127	-0.288	-0.288	0.000	0.000	0.000	0.000
317	A	359	PRO	0	0.072	0.059	23.558	-0.027	-0.027	0.000	0.000	0.000	0.000
318	A	360	ARG	1	0.810	0.925	23.182	11.451	11.451	0.000	0.000	0.000	0.000
319	A	361	THR	0	-0.015	-0.003	18.196	-0.619	-0.619	0.000	0.000	0.000	0.000
320	A	362	LEU	0	0.061	0.024	14.574	0.533	0.533	0.000	0.000	0.000	0.000
321	A	363	PHE	0	-0.024	-0.014	11.796	0.376	0.376	0.000	0.000	0.000	0.000
322	A	364	ILE	0	0.005	0.001	17.213	0.230	0.230	0.000	0.000	0.000	0.000
323	A	365	GLY	0	0.033	0.001	20.711	-0.068	-0.068	0.000	0.000	0.000	0.000
324	A	366	THR	0	0.053	0.037	20.577	-0.237	-0.237	0.000	0.000	0.000	0.000
325	A	367	PRO	0	0.035	0.010	18.661	-0.836	-0.836	0.000	0.000	0.000	0.000
326	A	368	GLU	-1	-0.840	-0.927	16.304	-15.918	-15.918	0.000	0.000	0.000	0.000
327	A	369	ARG	1	0.842	0.939	15.416	14.645	14.645	0.000	0.000	0.000	0.000
328	A	370	VAL	0	-0.004	-0.008	15.074	-1.295	-1.295	0.000	0.000	0.000	0.000
329	A	371	ALA	0	0.052	0.018	12.659	-1.722	-1.722	0.000	0.000	0.000	0.000
330	A	372	SER	0	0.005	0.009	10.975	-2.942	-2.942	0.000	0.000	0.000	0.000
331	A	373	LEU	0	-0.028	-0.012	10.756	-1.846	-1.846	0.000	0.000	0.000	0.000
332	A	374	ILE	0	-0.002	-0.003	8.506	-2.143	-2.143	0.000	0.000	0.000	0.000
333	A	375	GLU	-1	-0.833	-0.911	5.967	-32.739	-32.739	0.000	0.000	0.000	0.000
334	A	376	THR	0	-0.050	-0.027	5.897	-4.688	-4.688	0.000	0.000	0.000	0.000
335	A	377	TRP	0	-0.024	-0.025	6.977	-1.786	-1.786	0.000	0.000	0.000	0.000
336	A	378	PHE	0	-0.018	0.004	2.166	-11.402	-7.750	6.184	-2.517	-7.319	-0.017
337	A	379	ASN	0	0.007	-0.019	2.202	-32.741	-27.952	2.680	-3.030	-4.439	-0.039
338	A	380	ALA	0	-0.076	-0.021	3.899	2.077	2.281	0.000	0.016	-0.220	0.000
339	A	381	GLU	-1	-0.964	-0.986	3.061	-42.995	-41.767	0.174	-0.414	-0.989	0.001
340	A	382	ALA	0	-0.019	-0.008	3.997	7.596	7.689	0.001	-0.016	-0.077	0.000
341	A	383	ALA	0	-0.041	-0.034	3.867	5.898	6.075	-0.001	-0.062	-0.114	0.000
342	A	384	ASP	-1	-0.754	-0.842	2.132	-105.576	-102.054	4.422	-3.575	-4.368	-0.054
343	A	385	GLY	0	0.044	0.007	3.645	3.146	3.280	0.003	-0.016	-0.121	0.000
344	A	386	PHE	0	-0.001	0.004	6.808	0.384	0.384	0.000	0.000	0.000	0.000
345	A	387	ILE	0	-0.054	-0.019	9.978	1.138	1.138	0.000	0.000	0.000	0.000
346	A	388	VAL	0	0.019	0.003	13.486	0.443	0.443	0.000	0.000	0.000	0.000
347	A	389	GLY	0	0.000	-0.004	15.770	0.788	0.788	0.000	0.000	0.000	0.000
348	A	390	SER	0	0.019	-0.016	19.208	0.047	0.047	0.000	0.000	0.000	0.000
349	A	391	ASP	-1	-0.843	-0.928	22.054	-12.357	-12.357	0.000	0.000	0.000	0.000
350	A	392	ILE	0	-0.024	0.012	24.949	0.395	0.395	0.000	0.000	0.000	0.000
351	A	393	PRO	0	0.064	0.020	25.879	-0.506	-0.506	0.000	0.000	0.000	0.000
352	A	394	GLY	0	0.034	0.022	27.033	0.130	0.130	0.000	0.000	0.000	0.000
353	A	395	THR	0	-0.039	-0.002	21.225	-0.453	-0.453	0.000	0.000	0.000	0.000
354	A	396	LEU	0	-0.019	-0.022	19.371	-0.615	-0.615	0.000	0.000	0.000	0.000
355	A	397	ASP	-1	-0.863	-0.934	21.349	-13.055	-13.055	0.000	0.000	0.000	0.000
356	A	398	ALA	0	0.017	0.018	23.155	-0.223	-0.223	0.000	0.000	0.000	0.000
357	A	399	PHE	0	-0.023	-0.010	13.475	-0.302	-0.302	0.000	0.000	0.000	0.000
358	A	400	VAL	0	-0.015	-0.024	18.347	-0.828	-0.828	0.000	0.000	0.000	0.000
359	A	401	GLU	-1	-0.995	-1.004	19.615	-12.460	-12.460	0.000	0.000	0.000	0.000
360	A	402	LYS	1	0.906	0.953	20.295	12.645	12.645	0.000	0.000	0.000	0.000
361	A	403	VAL	0	-0.023	-0.004	14.249	-0.262	-0.262	0.000	0.000	0.000	0.000
362	A	404	ILE	0	-0.040	-0.008	14.236	-1.163	-1.163	0.000	0.000	0.000	0.000
363	A	405	PRO	0	0.034	0.014	14.063	-1.076	-1.076	0.000	0.000	0.000	0.000
364	A	406	ILE	0	0.052	0.043	12.722	-0.433	-0.433	0.000	0.000	0.000	0.000
365	A	407	LEU	0	-0.017	-0.019	9.437	-0.974	-0.974	0.000	0.000	0.000	0.000
366	A	408	GLN	0	-0.072	-0.040	9.554	-0.780	-0.780	0.000	0.000	0.000	0.000
367	A	409	GLU	-1	-0.962	-0.969	10.906	-16.808	-16.808	0.000	0.000	0.000	0.000
368	A	410	ARG	1	0.803	0.907	7.811	24.277	24.277	0.000	0.000	0.000	0.000
369	A	411	GLY	0	-0.019	-0.001	7.076	-1.365	-1.365	0.000	0.000	0.000	0.000
370	A	412	LEU	0	0.001	0.001	3.786	-3.213	-3.053	0.001	-0.032	-0.129	0.000
371	A	413	TYR	0	-0.070	-0.056	6.373	-3.459	-3.459	0.000	0.000	0.000	0.000
372	A	414	ARG	1	0.918	0.961	9.597	24.705	24.705	0.000	0.000	0.000	0.000
373	A	415	GLN	0	0.045	0.012	12.053	-0.029	-0.029	0.000	0.000	0.000	0.000
374	A	416	ASP	-1	-0.831	-0.912	15.185	-14.448	-14.448	0.000	0.000	0.000	0.000
375	A	417	TYR	0	-0.070	-0.065	15.701	-1.171	-1.171	0.000	0.000	0.000	0.000
376	A	418	ARG	1	0.881	0.950	12.696	21.288	21.288	0.000	0.000	0.000	0.000
377	A	419	GLY	0	0.011	0.000	16.020	0.709	0.709	0.000	0.000	0.000	0.000
378	A	420	GLY	0	0.023	0.020	18.611	-0.192	-0.192	0.000	0.000	0.000	0.000
379	A	421	THR	0	-0.056	-0.029	18.663	0.130	0.130	0.000	0.000	0.000	0.000
380	A	422	LEU	0	-0.010	-0.013	14.604	-0.957	-0.957	0.000	0.000	0.000	0.000
381	A	423	ARG	1	0.858	0.936	14.521	15.521	15.521	0.000	0.000	0.000	0.000
382	A	424	GLU	-1	-0.883	-0.915	13.468	-17.786	-17.786	0.000	0.000	0.000	0.000
383	A	425	ASN	0	-0.031	-0.031	13.092	-1.881	-1.881	0.000	0.000	0.000	0.000
384	A	426	LEU	0	-0.008	-0.001	10.186	-1.827	-1.827	0.000	0.000	0.000	0.000
385	A	427	GLY	0	-0.041	-0.006	8.998	-3.190	-3.190	0.000	0.000	0.000	0.000
386	A	428	LEU	0	-0.021	-0.014	10.151	-0.382	-0.382	0.000	0.000	0.000	0.000
387	A	429	GLY	0	0.026	0.009	12.422	1.021	1.021	0.000	0.000	0.000	0.000
388	A	430	ILE	0	-0.040	-0.035	15.548	0.125	0.125	0.000	0.000	0.000	0.000
389	A	431	PRO	0	0.001	0.015	19.019	0.293	0.293	0.000	0.000	0.000	0.000
390	A	432	GLN	0	0.055	0.018	20.598	0.869	0.869	0.000	0.000	0.000	0.000

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