FMO DATABASE

FMODB ID: LZVJ9

Calculation Name: 4FCC-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FCC

Chain ID: J

ChEMBL ID:

UniProt ID: Q8XDW9

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7809556.729573
FMO2-HF: Nuclear repulsion	7639289.052386
FMO2-HF: Total energy	-170267.677188
FMO2-MP2: Total energy	-170757.784494

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(J:6:SER)

Summations of interaction energy for fragment #1(J:6:SER)

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.
-8.874	-1.452	2.198	-3.792	-5.828	0.015

Interaction energy analysis for fragmet #1(J:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.014

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	J	8	GLU	-1	-0.749	-0.844	3.222	-2.160	0.047	0.128	-0.905	-1.431	0.005
4	J	9	SER	0	-0.040	-0.027	2.339	-8.105	-4.883	1.800	-2.155	-2.868	0.006
5	J	10	PHE	0	0.014	0.012	3.963	0.002	0.397	0.001	-0.106	-0.289	0.000
6	J	11	LEU	0	0.046	0.019	5.562	0.246	0.246	0.000	0.000	0.000	0.000
7	J	12	ASN	0	-0.030	-0.012	7.346	-0.127	-0.127	0.000	0.000	0.000	0.000
8	J	13	HIS	0	-0.086	-0.063	7.810	0.001	0.001	0.000	0.000	0.000	0.000
9	J	14	VAL	0	0.019	0.008	9.485	0.131	0.131	0.000	0.000	0.000	0.000
10	J	15	GLN	0	-0.005	0.005	11.593	0.049	0.049	0.000	0.000	0.000	0.000
11	J	16	LYS	1	0.894	0.950	10.109	1.031	1.031	0.000	0.000	0.000	0.000
12	J	17	ARG	1	0.823	0.900	14.090	0.278	0.278	0.000	0.000	0.000	0.000
13	J	18	ASP	-1	-0.838	-0.903	16.740	-0.066	-0.066	0.000	0.000	0.000	0.000
14	J	19	PRO	0	-0.013	-0.003	17.284	0.024	0.024	0.000	0.000	0.000	0.000
15	J	20	ASN	0	-0.032	-0.026	18.307	0.015	0.015	0.000	0.000	0.000	0.000
16	J	21	GLN	0	-0.041	-0.023	19.635	0.036	0.036	0.000	0.000	0.000	0.000
17	J	22	THR	0	0.037	0.020	19.072	0.000	0.000	0.000	0.000	0.000	0.000
18	J	23	GLU	-1	-0.795	-0.886	18.782	0.044	0.044	0.000	0.000	0.000	0.000
19	J	24	PHE	0	-0.016	-0.007	16.504	0.030	0.030	0.000	0.000	0.000	0.000
20	J	25	ALA	0	0.023	0.009	14.833	0.024	0.024	0.000	0.000	0.000	0.000
21	J	26	GLN	0	-0.033	-0.026	14.551	0.030	0.030	0.000	0.000	0.000	0.000
22	J	27	ALA	0	0.025	0.016	16.045	0.054	0.054	0.000	0.000	0.000	0.000
23	J	28	VAL	0	-0.016	-0.017	11.716	0.053	0.053	0.000	0.000	0.000	0.000
24	J	29	ARG	1	0.826	0.869	8.612	-0.491	-0.491	0.000	0.000	0.000	0.000
25	J	30	GLU	-1	-0.837	-0.893	11.966	0.420	0.420	0.000	0.000	0.000	0.000
26	J	31	VAL	0	-0.036	-0.007	14.040	0.058	0.058	0.000	0.000	0.000	0.000
27	J	32	MET	0	0.000	-0.012	8.781	0.116	0.116	0.000	0.000	0.000	0.000
28	J	33	THR	0	0.001	-0.022	9.105	0.300	0.300	0.000	0.000	0.000	0.000
29	J	34	THR	0	-0.045	-0.010	10.166	0.069	0.069	0.000	0.000	0.000	0.000
30	J	35	LEU	0	-0.021	-0.014	11.355	0.006	0.006	0.000	0.000	0.000	0.000
31	J	36	TRP	0	-0.033	-0.001	3.052	-2.951	-1.607	0.269	-0.595	-1.018	0.004
32	J	37	PRO	0	0.055	0.023	8.287	0.176	0.176	0.000	0.000	0.000	0.000
33	J	38	PHE	0	0.031	0.020	10.152	-0.075	-0.075	0.000	0.000	0.000	0.000
34	J	39	LEU	0	-0.014	-0.013	8.115	-0.095	-0.095	0.000	0.000	0.000	0.000
35	J	40	GLU	-1	-0.985	-1.001	4.879	3.489	3.585	-0.001	-0.003	-0.091	0.000
36	J	41	GLN	0	-0.026	-0.003	9.400	-0.275	-0.275	0.000	0.000	0.000	0.000
37	J	42	ASN	0	-0.054	-0.018	12.544	-0.221	-0.221	0.000	0.000	0.000	0.000
38	J	43	PRO	0	0.014	-0.011	12.117	0.042	0.042	0.000	0.000	0.000	0.000
39	J	44	LYS	1	0.817	0.921	13.108	-0.290	-0.290	0.000	0.000	0.000	0.000
40	J	45	TYR	0	0.013	-0.034	13.150	-0.049	-0.049	0.000	0.000	0.000	0.000
41	J	46	ARG	1	0.940	0.988	5.206	-1.492	-1.492	0.000	0.000	0.000	0.000
42	J	47	GLN	0	-0.012	-0.004	7.985	0.185	0.185	0.000	0.000	0.000	0.000
43	J	48	MET	0	0.064	0.026	3.888	0.064	0.222	0.001	-0.028	-0.131	0.000
44	J	49	SER	0	0.063	0.033	8.001	-0.048	-0.048	0.000	0.000	0.000	0.000
45	J	50	LEU	0	-0.026	-0.003	11.601	-0.033	-0.033	0.000	0.000	0.000	0.000
46	J	51	LEU	0	0.057	0.015	7.166	-0.040	-0.040	0.000	0.000	0.000	0.000
47	J	52	GLU	-1	-0.887	-0.950	9.534	-0.515	-0.515	0.000	0.000	0.000	0.000
48	J	53	ARG	1	0.869	0.933	11.904	-0.078	-0.078	0.000	0.000	0.000	0.000
49	J	54	LEU	0	-0.041	-0.002	13.785	-0.002	-0.002	0.000	0.000	0.000	0.000
50	J	55	VAL	0	-0.002	-0.010	12.348	0.005	0.005	0.000	0.000	0.000	0.000
51	J	56	GLU	-1	-0.842	-0.901	15.163	-0.149	-0.149	0.000	0.000	0.000	0.000
52	J	57	PRO	0	-0.067	-0.021	17.558	0.018	0.018	0.000	0.000	0.000	0.000
53	J	58	GLU	-1	-0.748	-0.820	21.088	0.037	0.037	0.000	0.000	0.000	0.000
54	J	59	ARG	1	0.895	0.933	23.230	-0.021	-0.021	0.000	0.000	0.000	0.000
55	J	60	VAL	0	0.004	0.000	24.418	0.011	0.011	0.000	0.000	0.000	0.000
56	J	61	ILE	0	-0.006	0.014	27.207	-0.008	-0.008	0.000	0.000	0.000	0.000
57	J	62	GLN	0	0.045	0.027	30.286	0.005	0.005	0.000	0.000	0.000	0.000
58	J	63	PHE	0	-0.025	-0.022	32.007	-0.003	-0.003	0.000	0.000	0.000	0.000
59	J	64	ARG	1	0.964	0.983	35.808	0.022	0.022	0.000	0.000	0.000	0.000
60	J	65	VAL	0	0.013	0.013	38.811	0.002	0.002	0.000	0.000	0.000	0.000
61	J	66	VAL	0	-0.023	-0.013	41.336	-0.001	-0.001	0.000	0.000	0.000	0.000
62	J	67	TRP	0	-0.016	-0.017	43.623	0.002	0.002	0.000	0.000	0.000	0.000
63	J	68	VAL	0	0.024	0.023	47.448	-0.001	-0.001	0.000	0.000	0.000	0.000
64	J	69	ASP	-1	-0.715	-0.831	49.632	0.001	0.001	0.000	0.000	0.000	0.000
65	J	70	ASP	-1	-0.737	-0.857	51.360	0.007	0.007	0.000	0.000	0.000	0.000
66	J	71	ARG	1	0.762	0.880	50.594	-0.001	-0.001	0.000	0.000	0.000	0.000
67	J	72	ASN	0	-0.048	-0.024	55.045	-0.001	-0.001	0.000	0.000	0.000	0.000
68	J	73	GLN	0	0.016	0.024	50.687	-0.001	-0.001	0.000	0.000	0.000	0.000
69	J	74	VAL	0	-0.024	-0.021	48.161	0.001	0.001	0.000	0.000	0.000	0.000
70	J	75	GLN	0	-0.036	-0.022	45.462	-0.003	-0.003	0.000	0.000	0.000	0.000
71	J	76	VAL	0	-0.028	-0.030	40.924	0.000	0.000	0.000	0.000	0.000	0.000
72	J	77	ASN	0	-0.002	0.002	39.258	0.000	0.000	0.000	0.000	0.000	0.000
73	J	78	ARG	1	0.896	0.949	31.565	0.031	0.031	0.000	0.000	0.000	0.000
74	J	79	ALA	0	0.012	0.020	34.871	0.005	0.005	0.000	0.000	0.000	0.000
75	J	80	TRP	0	0.026	-0.008	29.355	-0.005	-0.005	0.000	0.000	0.000	0.000
76	J	81	ARG	1	0.731	0.816	30.862	-0.036	-0.036	0.000	0.000	0.000	0.000
77	J	82	VAL	0	-0.014	-0.008	24.229	-0.008	-0.008	0.000	0.000	0.000	0.000
78	J	83	GLN	0	-0.058	-0.031	26.965	0.007	0.007	0.000	0.000	0.000	0.000
79	J	84	PHE	0	0.016	0.000	18.503	-0.007	-0.007	0.000	0.000	0.000	0.000
80	J	85	SER	0	0.013	0.005	21.576	0.001	0.001	0.000	0.000	0.000	0.000
81	J	86	SER	0	-0.027	-0.055	23.501	0.002	0.002	0.000	0.000	0.000	0.000
82	J	87	ALA	0	-0.025	0.004	22.473	0.000	0.000	0.000	0.000	0.000	0.000
83	J	88	ILE	0	0.020	0.009	23.747	0.001	0.001	0.000	0.000	0.000	0.000
84	J	89	GLY	0	0.021	0.012	26.926	-0.003	-0.003	0.000	0.000	0.000	0.000
85	J	90	PRO	0	-0.007	0.015	28.811	-0.001	-0.001	0.000	0.000	0.000	0.000
86	J	91	TYR	0	-0.032	-0.029	25.750	0.003	0.003	0.000	0.000	0.000	0.000
87	J	92	LYS	1	0.867	0.924	28.802	-0.073	-0.073	0.000	0.000	0.000	0.000
88	J	93	GLY	0	0.091	0.035	29.045	0.009	0.009	0.000	0.000	0.000	0.000
89	J	94	GLY	0	-0.049	-0.018	30.789	-0.008	-0.008	0.000	0.000	0.000	0.000
90	J	95	MET	0	-0.057	0.001	32.067	-0.001	-0.001	0.000	0.000	0.000	0.000
91	J	96	ARG	1	0.888	0.910	30.445	-0.063	-0.063	0.000	0.000	0.000	0.000
92	J	97	PHE	0	-0.053	-0.023	34.591	-0.005	-0.005	0.000	0.000	0.000	0.000
93	J	98	HIS	0	0.092	0.041	34.639	0.001	0.001	0.000	0.000	0.000	0.000
94	J	99	PRO	0	0.011	0.022	35.411	-0.002	-0.002	0.000	0.000	0.000	0.000
95	J	100	SER	0	-0.030	-0.024	31.514	-0.003	-0.003	0.000	0.000	0.000	0.000
96	J	101	VAL	0	-0.055	-0.021	30.864	0.000	0.000	0.000	0.000	0.000	0.000
97	J	102	ASN	0	0.027	0.007	26.740	-0.010	-0.010	0.000	0.000	0.000	0.000
98	J	103	LEU	0	0.020	0.001	24.357	0.008	0.008	0.000	0.000	0.000	0.000
99	J	104	SER	0	0.030	-0.002	22.517	0.005	0.005	0.000	0.000	0.000	0.000
100	J	105	ILE	0	0.002	0.003	23.218	0.015	0.015	0.000	0.000	0.000	0.000
101	J	106	LEU	0	-0.040	-0.020	25.323	0.013	0.013	0.000	0.000	0.000	0.000
102	J	107	LYS	1	0.854	0.936	18.507	0.056	0.056	0.000	0.000	0.000	0.000
103	J	108	PHE	0	0.043	0.026	20.828	0.011	0.011	0.000	0.000	0.000	0.000
104	J	109	LEU	0	-0.021	-0.015	21.891	0.018	0.018	0.000	0.000	0.000	0.000
105	J	110	GLY	0	0.008	0.005	24.485	0.010	0.010	0.000	0.000	0.000	0.000
106	J	111	PHE	0	0.019	0.022	14.741	0.007	0.007	0.000	0.000	0.000	0.000
107	J	112	GLU	-1	-0.884	-0.954	20.900	0.181	0.181	0.000	0.000	0.000	0.000
108	J	113	GLN	0	-0.075	-0.052	22.340	0.000	0.000	0.000	0.000	0.000	0.000
109	J	114	THR	0	0.016	0.005	21.175	-0.006	-0.006	0.000	0.000	0.000	0.000
110	J	115	PHE	0	0.014	0.013	16.695	0.010	0.010	0.000	0.000	0.000	0.000
111	J	116	LYS	1	0.817	0.926	22.272	-0.146	-0.146	0.000	0.000	0.000	0.000
112	J	117	ASN	0	-0.035	-0.042	25.587	-0.001	-0.001	0.000	0.000	0.000	0.000
113	J	118	ALA	0	0.017	0.034	23.561	-0.004	-0.004	0.000	0.000	0.000	0.000
114	J	119	LEU	0	-0.017	-0.022	23.974	0.001	0.001	0.000	0.000	0.000	0.000
115	J	120	THR	0	-0.039	-0.023	26.369	-0.008	-0.008	0.000	0.000	0.000	0.000
116	J	121	THR	0	-0.059	-0.025	28.886	-0.010	-0.010	0.000	0.000	0.000	0.000
117	J	122	LEU	0	-0.020	-0.002	30.325	-0.009	-0.009	0.000	0.000	0.000	0.000
118	J	123	PRO	0	0.019	0.017	30.201	0.006	0.006	0.000	0.000	0.000	0.000
119	J	124	MET	0	-0.083	-0.041	29.725	-0.014	-0.014	0.000	0.000	0.000	0.000
120	J	125	GLY	0	0.056	0.049	26.392	0.012	0.012	0.000	0.000	0.000	0.000
121	J	126	GLY	0	0.004	-0.003	24.939	0.007	0.007	0.000	0.000	0.000	0.000
122	J	127	GLY	0	-0.002	-0.010	25.761	-0.011	-0.011	0.000	0.000	0.000	0.000
123	J	128	LYS	1	0.835	0.926	27.171	-0.065	-0.065	0.000	0.000	0.000	0.000
124	J	129	GLY	0	0.041	0.012	28.848	-0.008	-0.008	0.000	0.000	0.000	0.000
125	J	130	GLY	0	0.002	0.003	31.325	0.006	0.006	0.000	0.000	0.000	0.000
126	J	131	SER	0	-0.041	-0.040	33.854	-0.005	-0.005	0.000	0.000	0.000	0.000
127	J	132	ASP	-1	-0.781	-0.872	34.961	-0.001	-0.001	0.000	0.000	0.000	0.000
128	J	133	PHE	0	0.020	0.009	36.328	0.000	0.000	0.000	0.000	0.000	0.000
129	J	134	ASP	-1	-0.767	-0.876	39.188	0.021	0.021	0.000	0.000	0.000	0.000
130	J	135	PRO	0	0.015	0.002	40.389	-0.002	-0.002	0.000	0.000	0.000	0.000
131	J	136	LYS	1	0.848	0.917	40.227	-0.020	-0.020	0.000	0.000	0.000	0.000
132	J	137	GLY	0	-0.025	-0.027	44.888	-0.002	-0.002	0.000	0.000	0.000	0.000
133	J	138	LYS	1	0.826	0.940	44.977	-0.012	-0.012	0.000	0.000	0.000	0.000
134	J	139	SER	0	-0.016	-0.031	48.792	0.002	0.002	0.000	0.000	0.000	0.000
135	J	140	GLU	-1	-0.837	-0.927	50.161	0.021	0.021	0.000	0.000	0.000	0.000
136	J	141	GLY	0	0.018	0.007	50.636	0.000	0.000	0.000	0.000	0.000	0.000
137	J	142	GLU	-1	-0.798	-0.901	48.798	0.007	0.007	0.000	0.000	0.000	0.000
138	J	143	VAL	0	0.000	0.003	44.968	-0.001	-0.001	0.000	0.000	0.000	0.000
139	J	144	MET	0	-0.018	0.012	46.245	0.000	0.000	0.000	0.000	0.000	0.000
140	J	145	ARG	1	0.747	0.843	47.827	-0.006	-0.006	0.000	0.000	0.000	0.000
141	J	146	PHE	0	0.021	0.018	39.509	-0.002	-0.002	0.000	0.000	0.000	0.000
142	J	147	CYS	0	-0.028	-0.014	42.975	0.000	0.000	0.000	0.000	0.000	0.000
143	J	148	GLN	0	-0.022	-0.023	43.565	0.000	0.000	0.000	0.000	0.000	0.000
144	J	149	ALA	0	0.043	0.021	44.838	-0.001	-0.001	0.000	0.000	0.000	0.000
145	J	150	LEU	0	-0.014	0.008	37.712	-0.002	-0.002	0.000	0.000	0.000	0.000
146	J	151	MET	0	-0.019	-0.003	40.498	0.000	0.000	0.000	0.000	0.000	0.000
147	J	152	THR	0	-0.066	-0.040	42.228	-0.001	-0.001	0.000	0.000	0.000	0.000
148	J	153	GLU	-1	-0.843	-0.905	37.975	-0.012	-0.012	0.000	0.000	0.000	0.000
149	J	154	LEU	0	0.001	-0.024	34.877	0.000	0.000	0.000	0.000	0.000	0.000
150	J	155	TYR	0	0.010	-0.019	37.949	0.001	0.001	0.000	0.000	0.000	0.000
151	J	156	ARG	1	0.833	0.922	38.069	0.008	0.008	0.000	0.000	0.000	0.000
152	J	157	HIS	0	-0.054	-0.029	33.998	0.000	0.000	0.000	0.000	0.000	0.000
153	J	158	LEU	0	-0.042	-0.014	34.618	0.004	0.004	0.000	0.000	0.000	0.000
154	J	159	GLY	0	0.027	0.000	36.715	-0.003	-0.003	0.000	0.000	0.000	0.000
155	J	160	ALA	0	-0.035	-0.021	36.775	0.003	0.003	0.000	0.000	0.000	0.000
156	J	161	ASP	-1	-0.901	-0.934	35.791	0.047	0.047	0.000	0.000	0.000	0.000
157	J	162	THR	0	-0.078	-0.040	33.240	-0.003	-0.003	0.000	0.000	0.000	0.000
158	J	163	ASP	-1	-0.733	-0.836	32.018	0.042	0.042	0.000	0.000	0.000	0.000
159	J	164	VAL	0	0.029	0.020	33.385	-0.004	-0.004	0.000	0.000	0.000	0.000
160	J	165	PRO	0	0.009	0.011	34.052	0.007	0.007	0.000	0.000	0.000	0.000
161	J	166	ALA	0	-0.009	-0.014	35.061	0.002	0.002	0.000	0.000	0.000	0.000
162	J	167	GLY	0	0.071	0.028	36.414	-0.004	-0.004	0.000	0.000	0.000	0.000
163	J	168	ASP	-1	-0.790	-0.866	32.140	0.074	0.074	0.000	0.000	0.000	0.000
164	J	169	ILE	0	0.022	0.007	33.387	-0.005	-0.005	0.000	0.000	0.000	0.000
165	J	170	GLY	0	0.004	0.004	36.461	-0.003	-0.003	0.000	0.000	0.000	0.000
166	J	171	VAL	0	-0.058	-0.015	37.812	-0.004	-0.004	0.000	0.000	0.000	0.000
167	J	172	GLY	0	0.080	0.038	39.555	0.005	0.005	0.000	0.000	0.000	0.000
168	J	173	GLY	0	0.005	-0.012	42.235	-0.001	-0.001	0.000	0.000	0.000	0.000
169	J	174	ARG	1	0.823	0.893	44.715	-0.026	-0.026	0.000	0.000	0.000	0.000
170	J	175	GLU	-1	-0.746	-0.871	42.357	0.028	0.028	0.000	0.000	0.000	0.000
171	J	176	VAL	0	0.000	0.003	40.164	-0.002	-0.002	0.000	0.000	0.000	0.000
172	J	177	GLY	0	-0.004	-0.003	42.762	-0.001	-0.001	0.000	0.000	0.000	0.000
173	J	178	PHE	0	0.009	-0.004	45.730	-0.002	-0.002	0.000	0.000	0.000	0.000
174	J	179	MET	0	-0.019	-0.007	38.981	-0.003	-0.003	0.000	0.000	0.000	0.000
175	J	180	ALA	0	0.030	0.022	43.631	-0.001	-0.001	0.000	0.000	0.000	0.000
176	J	181	GLY	0	-0.017	-0.009	44.458	-0.001	-0.001	0.000	0.000	0.000	0.000
177	J	182	MET	0	-0.014	-0.005	45.504	-0.002	-0.002	0.000	0.000	0.000	0.000
178	J	183	MET	0	0.039	0.041	40.966	-0.002	-0.002	0.000	0.000	0.000	0.000
179	J	184	LYS	1	0.932	0.998	44.518	-0.026	-0.026	0.000	0.000	0.000	0.000
180	J	185	LYS	1	0.930	0.958	47.273	-0.010	-0.010	0.000	0.000	0.000	0.000
181	J	186	LEU	0	-0.034	-0.021	45.074	-0.001	-0.001	0.000	0.000	0.000	0.000
182	J	187	SER	0	-0.035	-0.033	44.474	-0.001	-0.001	0.000	0.000	0.000	0.000
183	J	188	ASN	0	-0.042	-0.009	46.566	0.000	0.000	0.000	0.000	0.000	0.000
184	J	189	ASN	0	0.022	0.006	45.327	0.003	0.003	0.000	0.000	0.000	0.000
185	J	190	THR	0	-0.037	-0.031	46.791	0.001	0.001	0.000	0.000	0.000	0.000
186	J	191	ALA	0	-0.001	0.020	43.265	0.002	0.002	0.000	0.000	0.000	0.000
187	J	192	CYS	0	-0.013	-0.008	39.839	0.000	0.000	0.000	0.000	0.000	0.000
188	J	193	VAL	0	0.016	0.016	38.620	0.002	0.002	0.000	0.000	0.000	0.000
189	J	194	PHE	0	0.052	0.018	38.322	0.001	0.001	0.000	0.000	0.000	0.000
190	J	195	THR	0	-0.002	0.015	37.185	0.001	0.001	0.000	0.000	0.000	0.000
191	J	196	GLY	0	-0.032	-0.046	39.502	-0.001	-0.001	0.000	0.000	0.000	0.000
192	J	197	LYS	1	0.750	0.876	41.124	-0.048	-0.048	0.000	0.000	0.000	0.000
193	J	198	GLY	0	0.039	0.012	44.426	0.002	0.002	0.000	0.000	0.000	0.000
194	J	199	LEU	0	0.043	0.007	47.837	-0.001	-0.001	0.000	0.000	0.000	0.000
195	J	200	SER	0	-0.003	0.006	49.801	0.000	0.000	0.000	0.000	0.000	0.000
196	J	201	PHE	0	-0.040	-0.026	46.025	-0.001	-0.001	0.000	0.000	0.000	0.000
197	J	202	GLY	0	0.047	0.028	47.336	0.000	0.000	0.000	0.000	0.000	0.000
198	J	203	GLY	0	-0.021	0.014	44.935	0.002	0.002	0.000	0.000	0.000	0.000
199	J	204	SER	0	-0.018	-0.016	43.116	0.000	0.000	0.000	0.000	0.000	0.000
200	J	205	LEU	0	0.008	-0.007	45.217	0.000	0.000	0.000	0.000	0.000	0.000
201	J	206	ILE	0	0.031	0.019	42.103	0.002	0.002	0.000	0.000	0.000	0.000
202	J	207	ARG	1	0.897	0.969	40.515	-0.050	-0.050	0.000	0.000	0.000	0.000
203	J	208	PRO	0	-0.068	-0.031	41.211	0.003	0.003	0.000	0.000	0.000	0.000
204	J	209	GLU	-1	-0.736	-0.875	42.146	0.063	0.063	0.000	0.000	0.000	0.000
205	J	210	ALA	0	-0.042	-0.001	38.271	0.005	0.005	0.000	0.000	0.000	0.000
206	J	211	THR	0	-0.043	-0.031	34.371	0.005	0.005	0.000	0.000	0.000	0.000
207	J	212	GLY	0	0.066	0.037	36.434	0.006	0.006	0.000	0.000	0.000	0.000
208	J	213	TYR	0	-0.029	-0.047	38.663	0.003	0.003	0.000	0.000	0.000	0.000
209	J	214	GLY	0	-0.014	-0.009	36.011	0.003	0.003	0.000	0.000	0.000	0.000
210	J	215	LEU	0	0.033	0.021	33.159	0.006	0.006	0.000	0.000	0.000	0.000
211	J	216	VAL	0	-0.010	0.007	35.247	0.007	0.007	0.000	0.000	0.000	0.000
212	J	217	TYR	0	0.000	-0.045	37.127	0.002	0.002	0.000	0.000	0.000	0.000
213	J	218	PHE	0	-0.006	-0.008	28.024	0.006	0.006	0.000	0.000	0.000	0.000
214	J	219	THR	0	-0.014	-0.024	33.480	0.009	0.009	0.000	0.000	0.000	0.000
215	J	220	GLU	-1	-0.830	-0.908	34.515	0.107	0.107	0.000	0.000	0.000	0.000
216	J	221	ALA	0	-0.058	-0.025	33.883	0.000	0.000	0.000	0.000	0.000	0.000
217	J	222	MET	0	-0.008	0.008	30.202	0.008	0.008	0.000	0.000	0.000	0.000
218	J	223	LEU	0	0.007	-0.001	32.843	0.004	0.004	0.000	0.000	0.000	0.000
219	J	224	LYS	1	0.992	1.009	35.727	-0.106	-0.106	0.000	0.000	0.000	0.000
220	J	225	ARG	1	0.836	0.922	28.316	-0.200	-0.200	0.000	0.000	0.000	0.000
221	J	226	HIS	0	-0.043	-0.032	29.836	0.014	0.014	0.000	0.000	0.000	0.000
222	J	227	GLY	0	-0.009	0.006	34.656	-0.002	-0.002	0.000	0.000	0.000	0.000
223	J	228	MET	0	-0.066	-0.037	35.138	-0.007	-0.007	0.000	0.000	0.000	0.000
224	J	229	GLY	0	0.052	0.016	39.525	0.001	0.001	0.000	0.000	0.000	0.000
225	J	230	PHE	0	-0.014	-0.028	37.862	0.000	0.000	0.000	0.000	0.000	0.000
226	J	231	GLU	-1	-0.974	-0.971	41.968	0.071	0.071	0.000	0.000	0.000	0.000
227	J	232	GLY	0	-0.042	-0.022	45.477	0.001	0.001	0.000	0.000	0.000	0.000
228	J	233	MET	0	-0.057	-0.008	41.451	0.002	0.002	0.000	0.000	0.000	0.000
229	J	234	ARG	1	0.757	0.860	43.669	-0.077	-0.077	0.000	0.000	0.000	0.000
230	J	235	VAL	0	0.018	0.003	39.561	0.005	0.005	0.000	0.000	0.000	0.000
231	J	236	SER	0	0.033	0.025	39.215	-0.004	-0.004	0.000	0.000	0.000	0.000
232	J	237	VAL	0	-0.014	-0.011	39.053	0.005	0.005	0.000	0.000	0.000	0.000
233	J	238	SER	0	-0.015	-0.031	36.299	-0.004	-0.004	0.000	0.000	0.000	0.000
234	J	239	GLY	0	0.018	-0.005	38.902	0.002	0.002	0.000	0.000	0.000	0.000
235	J	240	SER	0	-0.007	-0.050	40.315	-0.001	-0.001	0.000	0.000	0.000	0.000
236	J	241	GLY	0	0.014	0.013	41.631	-0.004	-0.004	0.000	0.000	0.000	0.000
237	J	242	ASN	0	-0.105	-0.079	39.888	0.005	0.005	0.000	0.000	0.000	0.000
238	J	243	VAL	0	0.044	0.017	35.657	0.000	0.000	0.000	0.000	0.000	0.000
239	J	244	ALA	0	0.059	0.036	39.012	0.002	0.002	0.000	0.000	0.000	0.000
240	J	245	GLN	0	0.021	0.012	40.665	-0.002	-0.002	0.000	0.000	0.000	0.000
241	J	246	TYR	0	-0.015	-0.015	41.930	-0.001	-0.001	0.000	0.000	0.000	0.000
242	J	247	ALA	0	0.015	0.026	38.975	0.001	0.001	0.000	0.000	0.000	0.000
243	J	248	ILE	0	0.009	0.002	40.907	0.001	0.001	0.000	0.000	0.000	0.000
244	J	249	GLU	-1	-0.884	-0.929	44.020	0.060	0.060	0.000	0.000	0.000	0.000
245	J	250	LYS	1	0.842	0.910	41.815	-0.075	-0.075	0.000	0.000	0.000	0.000
246	J	251	ALA	0	0.042	0.012	41.705	0.000	0.000	0.000	0.000	0.000	0.000
247	J	252	MET	0	-0.077	-0.019	43.494	-0.002	-0.002	0.000	0.000	0.000	0.000
248	J	253	GLU	-1	-0.945	-0.949	46.349	0.069	0.069	0.000	0.000	0.000	0.000
249	J	254	PHE	0	-0.036	-0.022	42.489	0.000	0.000	0.000	0.000	0.000	0.000
250	J	255	GLY	0	0.047	0.037	45.824	0.002	0.002	0.000	0.000	0.000	0.000
251	J	256	ALA	0	-0.035	0.008	43.832	0.000	0.000	0.000	0.000	0.000	0.000
252	J	257	ARG	1	0.844	0.925	45.726	-0.067	-0.067	0.000	0.000	0.000	0.000
253	J	258	VAL	0	0.005	-0.002	43.321	0.002	0.002	0.000	0.000	0.000	0.000
254	J	259	ILE	0	0.021	0.010	44.618	-0.004	-0.004	0.000	0.000	0.000	0.000
255	J	260	THR	0	-0.015	-0.003	42.326	-0.001	-0.001	0.000	0.000	0.000	0.000
256	J	261	ALA	0	0.001	0.016	43.271	0.002	0.002	0.000	0.000	0.000	0.000
257	J	262	SER	0	0.058	0.026	40.655	-0.001	-0.001	0.000	0.000	0.000	0.000
258	J	263	ASP	-1	-0.757	-0.856	42.383	0.049	0.049	0.000	0.000	0.000	0.000
259	J	264	SER	0	-0.026	-0.014	40.991	0.001	0.001	0.000	0.000	0.000	0.000
260	J	265	SER	0	-0.032	-0.013	42.035	-0.002	-0.002	0.000	0.000	0.000	0.000
261	J	266	GLY	0	0.044	0.022	44.758	-0.002	-0.002	0.000	0.000	0.000	0.000
262	J	267	THR	0	-0.017	-0.031	42.999	0.003	0.003	0.000	0.000	0.000	0.000
263	J	268	VAL	0	-0.062	-0.018	45.326	-0.003	-0.003	0.000	0.000	0.000	0.000
264	J	269	VAL	0	0.009	-0.013	46.296	0.003	0.003	0.000	0.000	0.000	0.000
265	J	270	ASP	-1	-0.761	-0.866	48.583	0.050	0.050	0.000	0.000	0.000	0.000
266	J	271	GLU	-1	-0.790	-0.892	48.747	0.065	0.065	0.000	0.000	0.000	0.000
267	J	272	SER	0	-0.109	-0.063	50.557	0.000	0.000	0.000	0.000	0.000	0.000
268	J	273	GLY	0	0.033	0.014	49.500	0.001	0.001	0.000	0.000	0.000	0.000
269	J	274	PHE	0	-0.029	-0.011	46.835	-0.003	-0.003	0.000	0.000	0.000	0.000
270	J	275	THR	0	0.040	-0.016	50.343	0.001	0.001	0.000	0.000	0.000	0.000
271	J	276	LYS	1	1.011	0.991	52.041	-0.053	-0.053	0.000	0.000	0.000	0.000
272	J	277	GLU	-1	-0.851	-0.914	53.189	0.046	0.046	0.000	0.000	0.000	0.000
273	J	278	LYS	1	0.784	0.891	52.793	-0.052	-0.052	0.000	0.000	0.000	0.000
274	J	279	LEU	0	0.001	0.000	47.019	-0.001	-0.001	0.000	0.000	0.000	0.000
275	J	280	ALA	0	-0.019	-0.014	50.845	0.000	0.000	0.000	0.000	0.000	0.000
276	J	281	ARG	1	0.767	0.831	53.204	-0.037	-0.037	0.000	0.000	0.000	0.000
277	J	282	LEU	0	-0.003	0.004	46.972	-0.001	-0.001	0.000	0.000	0.000	0.000
278	J	283	ILE	0	0.006	-0.003	47.530	-0.001	-0.001	0.000	0.000	0.000	0.000
279	J	284	GLU	-1	-0.867	-0.890	49.930	0.035	0.035	0.000	0.000	0.000	0.000
280	J	285	ILE	0	-0.016	-0.010	51.784	-0.002	-0.002	0.000	0.000	0.000	0.000
281	J	286	LYS	1	0.733	0.868	45.963	-0.048	-0.048	0.000	0.000	0.000	0.000
282	J	287	SER	0	-0.069	-0.040	48.997	0.000	0.000	0.000	0.000	0.000	0.000
283	J	288	SER	0	-0.089	-0.038	50.892	-0.002	-0.002	0.000	0.000	0.000	0.000
284	J	289	ARG	1	0.944	0.965	51.363	-0.023	-0.023	0.000	0.000	0.000	0.000
285	J	290	ASP	-1	-0.941	-0.983	50.730	0.029	0.029	0.000	0.000	0.000	0.000
286	J	291	GLY	0	0.036	0.054	52.108	0.000	0.000	0.000	0.000	0.000	0.000
287	J	292	ARG	1	0.882	0.926	47.697	-0.035	-0.035	0.000	0.000	0.000	0.000
288	J	293	VAL	0	0.013	-0.001	45.835	-0.001	-0.001	0.000	0.000	0.000	0.000
289	J	294	ALA	0	0.008	0.010	49.108	0.000	0.000	0.000	0.000	0.000	0.000
290	J	295	ASP	-1	-0.857	-0.944	51.496	0.034	0.034	0.000	0.000	0.000	0.000
291	J	296	TYR	0	0.022	0.005	50.733	-0.001	-0.001	0.000	0.000	0.000	0.000
292	J	297	ALA	0	0.015	-0.003	51.507	0.000	0.000	0.000	0.000	0.000	0.000
293	J	298	LYS	1	0.918	0.965	53.472	-0.034	-0.034	0.000	0.000	0.000	0.000
294	J	299	GLU	-1	-0.808	-0.857	56.941	0.035	0.035	0.000	0.000	0.000	0.000
295	J	300	PHE	0	-0.019	-0.015	55.487	-0.001	-0.001	0.000	0.000	0.000	0.000
296	J	301	GLY	0	-0.027	-0.001	57.583	0.001	0.001	0.000	0.000	0.000	0.000
297	J	302	LEU	0	-0.069	-0.021	52.022	0.001	0.001	0.000	0.000	0.000	0.000
298	J	303	VAL	0	0.029	0.012	50.081	-0.001	-0.001	0.000	0.000	0.000	0.000
299	J	304	TYR	0	0.018	0.007	47.566	0.001	0.001	0.000	0.000	0.000	0.000
300	J	305	LEU	0	-0.028	-0.011	45.267	-0.002	-0.002	0.000	0.000	0.000	0.000
301	J	306	GLU	-1	-0.947	-0.985	46.442	0.040	0.040	0.000	0.000	0.000	0.000
302	J	307	GLY	0	0.024	0.003	44.171	0.000	0.000	0.000	0.000	0.000	0.000
303	J	308	GLN	0	-0.048	-0.009	41.998	0.005	0.005	0.000	0.000	0.000	0.000
304	J	309	GLN	0	-0.036	-0.011	35.122	-0.001	-0.001	0.000	0.000	0.000	0.000
305	J	310	PRO	0	0.018	-0.015	38.806	-0.002	-0.002	0.000	0.000	0.000	0.000
306	J	311	TRP	0	-0.028	-0.022	34.985	0.001	0.001	0.000	0.000	0.000	0.000
307	J	312	SER	0	0.048	0.053	38.437	0.003	0.003	0.000	0.000	0.000	0.000
308	J	313	VAL	0	-0.056	-0.030	40.910	-0.003	-0.003	0.000	0.000	0.000	0.000
309	J	314	PRO	0	0.024	0.008	41.044	0.005	0.005	0.000	0.000	0.000	0.000
310	J	315	VAL	0	-0.054	-0.023	38.713	-0.005	-0.005	0.000	0.000	0.000	0.000
311	J	316	ASP	-1	-0.764	-0.875	39.432	0.096	0.096	0.000	0.000	0.000	0.000
312	J	317	ILE	0	-0.007	-0.006	36.118	0.008	0.008	0.000	0.000	0.000	0.000
313	J	318	ALA	0	0.025	0.026	34.573	-0.007	-0.007	0.000	0.000	0.000	0.000
314	J	319	LEU	0	-0.001	-0.016	34.683	0.008	0.008	0.000	0.000	0.000	0.000
315	J	320	PRO	0	0.036	0.030	31.894	-0.008	-0.008	0.000	0.000	0.000	0.000
316	J	321	CYS	0	-0.069	-0.045	33.744	0.006	0.006	0.000	0.000	0.000	0.000
317	J	322	ALA	0	-0.055	-0.016	35.647	-0.006	-0.006	0.000	0.000	0.000	0.000
318	J	323	THR	0	-0.085	-0.056	33.624	-0.004	-0.004	0.000	0.000	0.000	0.000
319	J	324	GLN	0	-0.065	-0.026	28.428	-0.001	-0.001	0.000	0.000	0.000	0.000
320	J	325	ASN	0	-0.028	-0.029	26.119	0.002	0.002	0.000	0.000	0.000	0.000
321	J	326	GLU	-1	-0.742	-0.829	29.189	0.091	0.091	0.000	0.000	0.000	0.000
322	J	327	LEU	0	0.029	0.024	30.328	-0.006	-0.006	0.000	0.000	0.000	0.000
323	J	328	ASP	-1	-0.797	-0.917	28.603	0.128	0.128	0.000	0.000	0.000	0.000
324	J	329	VAL	0	0.036	0.010	26.292	-0.001	-0.001	0.000	0.000	0.000	0.000
325	J	330	ASP	-1	-0.910	-0.945	29.150	0.092	0.092	0.000	0.000	0.000	0.000
326	J	331	ALA	0	0.023	0.009	32.675	-0.004	-0.004	0.000	0.000	0.000	0.000
327	J	332	ALA	0	0.021	0.000	29.973	-0.002	-0.002	0.000	0.000	0.000	0.000
328	J	333	HIS	0	0.011	0.007	29.984	-0.001	-0.001	0.000	0.000	0.000	0.000
329	J	334	GLN	0	-0.064	-0.030	33.419	-0.006	-0.006	0.000	0.000	0.000	0.000
330	J	335	LEU	0	-0.007	-0.006	34.047	-0.003	-0.003	0.000	0.000	0.000	0.000
331	J	336	ILE	0	0.002	-0.001	30.087	-0.001	-0.001	0.000	0.000	0.000	0.000
332	J	337	ALA	0	-0.055	-0.016	34.694	-0.003	-0.003	0.000	0.000	0.000	0.000
333	J	338	ASN	0	-0.062	-0.037	37.577	-0.007	-0.007	0.000	0.000	0.000	0.000
334	J	339	GLY	0	-0.020	0.001	38.052	-0.004	-0.004	0.000	0.000	0.000	0.000
335	J	340	VAL	0	-0.071	-0.015	33.905	0.000	0.000	0.000	0.000	0.000	0.000
336	J	341	LYS	1	0.921	0.951	35.178	-0.121	-0.121	0.000	0.000	0.000	0.000
337	J	342	ALA	0	-0.023	-0.016	32.604	0.010	0.010	0.000	0.000	0.000	0.000
338	J	343	VAL	0	0.033	0.026	30.293	-0.010	-0.010	0.000	0.000	0.000	0.000
339	J	344	ALA	0	0.006	0.002	30.529	0.012	0.012	0.000	0.000	0.000	0.000
340	J	345	GLU	-1	-0.751	-0.856	26.607	0.174	0.174	0.000	0.000	0.000	0.000
341	J	346	GLY	0	0.050	0.008	30.887	0.001	0.001	0.000	0.000	0.000	0.000
342	J	347	ALA	0	-0.045	-0.015	32.347	-0.003	-0.003	0.000	0.000	0.000	0.000
343	J	348	ASN	0	-0.052	-0.034	28.167	0.017	0.017	0.000	0.000	0.000	0.000
344	J	349	MET	0	0.072	0.021	23.204	-0.015	-0.015	0.000	0.000	0.000	0.000
345	J	350	PRO	0	-0.026	0.017	26.691	-0.003	-0.003	0.000	0.000	0.000	0.000
346	J	351	THR	0	0.001	-0.024	26.498	-0.013	-0.013	0.000	0.000	0.000	0.000
347	J	352	THR	0	-0.019	0.003	24.754	0.015	0.015	0.000	0.000	0.000	0.000
348	J	353	ILE	0	0.030	0.014	18.095	0.003	0.003	0.000	0.000	0.000	0.000
349	J	354	GLU	-1	-0.866	-0.931	21.682	0.205	0.205	0.000	0.000	0.000	0.000
350	J	355	ALA	0	-0.038	-0.013	23.259	-0.003	-0.003	0.000	0.000	0.000	0.000
351	J	356	THR	0	-0.040	-0.039	22.492	-0.004	-0.004	0.000	0.000	0.000	0.000
352	J	357	GLU	-1	-0.942	-0.973	18.216	0.378	0.378	0.000	0.000	0.000	0.000
353	J	358	LEU	0	-0.017	-0.006	22.655	-0.001	-0.001	0.000	0.000	0.000	0.000
354	J	359	PHE	0	0.006	-0.007	26.119	-0.010	-0.010	0.000	0.000	0.000	0.000
355	J	360	GLN	0	-0.016	-0.017	21.531	0.015	0.015	0.000	0.000	0.000	0.000
356	J	361	GLN	0	-0.053	-0.024	22.956	0.012	0.012	0.000	0.000	0.000	0.000
357	J	362	ALA	0	-0.050	-0.014	25.579	-0.009	-0.009	0.000	0.000	0.000	0.000
358	J	363	GLY	0	-0.009	0.012	28.064	-0.012	-0.012	0.000	0.000	0.000	0.000
359	J	364	VAL	0	-0.034	-0.001	29.263	-0.011	-0.011	0.000	0.000	0.000	0.000
360	J	365	LEU	0	0.012	0.005	28.641	0.014	0.014	0.000	0.000	0.000	0.000
361	J	366	PHE	0	0.024	0.002	24.426	-0.006	-0.006	0.000	0.000	0.000	0.000
362	J	367	ALA	0	-0.013	-0.016	26.424	0.017	0.017	0.000	0.000	0.000	0.000
363	J	368	PRO	0	0.029	0.020	23.292	-0.011	-0.011	0.000	0.000	0.000	0.000
364	J	369	GLY	0	0.050	0.020	25.759	-0.007	-0.007	0.000	0.000	0.000	0.000
365	J	370	LYS	1	0.824	0.917	20.433	-0.290	-0.290	0.000	0.000	0.000	0.000
366	J	371	ALA	0	0.008	-0.014	25.142	-0.003	-0.003	0.000	0.000	0.000	0.000
367	J	372	ALA	0	0.008	0.008	27.030	-0.013	-0.013	0.000	0.000	0.000	0.000
368	J	373	ASN	0	0.003	0.001	29.221	-0.010	-0.010	0.000	0.000	0.000	0.000
369	J	374	ALA	0	-0.018	-0.014	29.068	-0.010	-0.010	0.000	0.000	0.000	0.000
370	J	375	GLY	0	0.058	0.017	31.050	-0.005	-0.005	0.000	0.000	0.000	0.000
371	J	376	GLY	0	0.037	0.024	34.567	-0.006	-0.006	0.000	0.000	0.000	0.000
372	J	377	VAL	0	0.023	0.001	29.853	-0.007	-0.007	0.000	0.000	0.000	0.000
373	J	378	ALA	0	0.079	0.062	33.259	-0.005	-0.005	0.000	0.000	0.000	0.000
374	J	379	THR	0	0.015	-0.007	34.359	-0.006	-0.006	0.000	0.000	0.000	0.000
375	J	380	SER	0	-0.102	-0.060	34.362	-0.007	-0.007	0.000	0.000	0.000	0.000
376	J	381	GLY	0	0.113	0.027	35.395	-0.005	-0.005	0.000	0.000	0.000	0.000
377	J	382	LEU	0	-0.010	-0.007	36.137	-0.005	-0.005	0.000	0.000	0.000	0.000
378	J	383	GLU	-1	-0.800	-0.869	39.518	0.048	0.048	0.000	0.000	0.000	0.000
379	J	384	MET	0	0.038	0.010	35.417	-0.003	-0.003	0.000	0.000	0.000	0.000
380	J	385	ALA	0	0.002	0.013	39.307	-0.004	-0.004	0.000	0.000	0.000	0.000
381	J	386	GLN	0	-0.024	-0.028	40.886	-0.005	-0.005	0.000	0.000	0.000	0.000
382	J	387	ASN	0	-0.036	-0.041	42.950	-0.004	-0.004	0.000	0.000	0.000	0.000
383	J	388	ALA	0	0.006	0.013	41.537	-0.003	-0.003	0.000	0.000	0.000	0.000
384	J	389	ALA	0	-0.032	-0.015	43.689	-0.002	-0.002	0.000	0.000	0.000	0.000
385	J	390	ARG	1	0.893	0.952	46.208	-0.035	-0.035	0.000	0.000	0.000	0.000
386	J	391	LEU	0	0.010	0.009	48.156	-0.002	-0.002	0.000	0.000	0.000	0.000
387	J	392	GLY	0	-0.008	0.014	47.997	0.002	0.002	0.000	0.000	0.000	0.000
388	J	393	TRP	0	-0.020	-0.034	41.763	0.000	0.000	0.000	0.000	0.000	0.000
389	J	394	LYS	1	0.894	0.936	48.648	-0.049	-0.049	0.000	0.000	0.000	0.000
390	J	395	ALA	0	0.092	0.027	47.890	0.002	0.002	0.000	0.000	0.000	0.000
391	J	396	GLU	-1	-0.730	-0.856	46.968	0.054	0.054	0.000	0.000	0.000	0.000
392	J	397	LYS	1	0.872	0.954	45.857	-0.055	-0.055	0.000	0.000	0.000	0.000
393	J	398	VAL	0	-0.028	-0.020	42.494	0.004	0.004	0.000	0.000	0.000	0.000
394	J	399	ASP	-1	-0.793	-0.875	42.393	0.081	0.081	0.000	0.000	0.000	0.000
395	J	400	ALA	0	0.032	0.028	42.164	0.005	0.005	0.000	0.000	0.000	0.000
396	J	401	ARG	1	0.886	0.938	39.377	-0.076	-0.076	0.000	0.000	0.000	0.000
397	J	402	LEU	0	0.013	0.022	36.772	0.005	0.005	0.000	0.000	0.000	0.000
398	J	403	HIS	0	0.019	0.008	37.315	0.004	0.004	0.000	0.000	0.000	0.000
399	J	404	HIS	0	-0.052	-0.050	37.399	0.006	0.006	0.000	0.000	0.000	0.000
400	J	405	ILE	0	0.032	0.028	33.107	0.005	0.005	0.000	0.000	0.000	0.000
401	J	406	MET	0	-0.040	0.001	33.035	0.012	0.012	0.000	0.000	0.000	0.000
402	J	407	LEU	0	-0.016	-0.003	32.631	0.010	0.010	0.000	0.000	0.000	0.000
403	J	408	ASP	-1	-0.882	-0.936	31.889	0.137	0.137	0.000	0.000	0.000	0.000
404	J	409	ILE	0	-0.076	-0.040	27.835	0.014	0.014	0.000	0.000	0.000	0.000
405	J	410	HIS	0	0.058	0.045	27.997	0.023	0.023	0.000	0.000	0.000	0.000
406	J	411	HIS	0	-0.008	0.006	28.626	0.008	0.008	0.000	0.000	0.000	0.000
407	J	412	ALA	0	0.012	0.000	25.685	0.013	0.013	0.000	0.000	0.000	0.000
408	J	413	CYS	0	-0.087	-0.047	24.021	0.026	0.026	0.000	0.000	0.000	0.000
409	J	414	VAL	0	-0.009	-0.017	24.103	0.021	0.021	0.000	0.000	0.000	0.000
410	J	415	GLU	-1	-0.929	-0.946	24.415	0.247	0.247	0.000	0.000	0.000	0.000
411	J	416	HIS	0	-0.063	-0.036	19.774	0.050	0.050	0.000	0.000	0.000	0.000
412	J	417	GLY	0	0.012	0.002	20.115	0.044	0.044	0.000	0.000	0.000	0.000
413	J	418	GLY	0	-0.044	-0.016	21.628	0.004	0.004	0.000	0.000	0.000	0.000
414	J	419	GLU	-1	-0.953	-0.983	22.141	0.250	0.250	0.000	0.000	0.000	0.000
415	J	420	GLY	0	-0.012	0.006	24.247	-0.010	-0.010	0.000	0.000	0.000	0.000
416	J	421	GLU	-1	-0.925	-0.966	25.438	0.173	0.173	0.000	0.000	0.000	0.000
417	J	422	GLN	0	-0.079	-0.048	27.326	-0.010	-0.010	0.000	0.000	0.000	0.000
418	J	423	THR	0	-0.019	0.005	25.142	0.013	0.013	0.000	0.000	0.000	0.000
419	J	424	ASN	0	0.068	0.050	19.076	-0.030	-0.030	0.000	0.000	0.000	0.000
420	J	425	TYR	0	0.027	-0.036	22.189	0.020	0.020	0.000	0.000	0.000	0.000
421	J	426	VAL	0	0.011	0.019	18.604	-0.003	-0.003	0.000	0.000	0.000	0.000
422	J	427	GLN	0	-0.036	-0.031	16.634	0.028	0.028	0.000	0.000	0.000	0.000
423	J	428	GLY	0	0.044	0.026	18.509	0.016	0.016	0.000	0.000	0.000	0.000
424	J	429	ALA	0	0.033	0.003	21.297	-0.007	-0.007	0.000	0.000	0.000	0.000
425	J	430	ASN	0	-0.089	-0.056	16.531	-0.056	-0.056	0.000	0.000	0.000	0.000
426	J	431	ILE	0	0.045	0.028	15.519	0.004	0.004	0.000	0.000	0.000	0.000
427	J	432	ALA	0	0.027	0.025	17.837	-0.014	-0.014	0.000	0.000	0.000	0.000
428	J	433	GLY	0	-0.037	-0.029	21.050	-0.023	-0.023	0.000	0.000	0.000	0.000
429	J	434	PHE	0	0.001	-0.002	13.083	-0.016	-0.016	0.000	0.000	0.000	0.000
430	J	435	VAL	0	0.018	0.014	18.046	-0.018	-0.018	0.000	0.000	0.000	0.000
431	J	436	LYS	1	0.945	0.988	19.340	-0.232	-0.232	0.000	0.000	0.000	0.000
432	J	437	VAL	0	0.022	0.007	19.200	-0.022	-0.022	0.000	0.000	0.000	0.000
433	J	438	ALA	0	0.011	-0.003	16.551	-0.024	-0.024	0.000	0.000	0.000	0.000
434	J	439	ASP	-1	-0.812	-0.893	18.272	0.254	0.254	0.000	0.000	0.000	0.000
435	J	440	ALA	0	0.008	0.010	21.068	-0.021	-0.021	0.000	0.000	0.000	0.000
436	J	441	MET	0	-0.037	-0.017	16.772	-0.011	-0.011	0.000	0.000	0.000	0.000
437	J	442	LEU	0	-0.080	-0.044	16.158	-0.021	-0.021	0.000	0.000	0.000	0.000
438	J	443	ALA	0	-0.018	0.000	20.125	-0.017	-0.017	0.000	0.000	0.000	0.000
439	J	444	GLN	0	-0.079	-0.047	23.434	-0.022	-0.022	0.000	0.000	0.000	0.000
440	J	445	GLY	0	0.012	0.023	22.746	-0.015	-0.015	0.000	0.000	0.000	0.000
441	J	446	VAL	0	-0.060	-0.045	19.441	0.003	0.003	0.000	0.000	0.000	0.000
442	J	447	ILE	0	0.001	0.018	21.673	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:6:SER)