FMO DATABASE

FMODB ID: L7J19

Calculation Name: 3VL1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VL1

Chain ID: A

ChEMBL ID:

UniProt ID: P53196

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	416
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7314464.680815
FMO2-HF: Nuclear repulsion	7152207.667251
FMO2-HF: Total energy	-162257.013565
FMO2-MP2: Total energy	-162732.143938

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:1:MET)

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

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.
-5.136	-1.313	7.24	-1.48	-9.583	-0.036

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.021

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	3	LYS	1	0.898	0.971	3.164	1.285	3.039	0.010	-0.596	-1.168	0.002
4	A	4	THR	0	-0.005	-0.004	6.198	0.425	0.425	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.007	0.012	9.642	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.024	-0.012	11.924	0.053	0.053	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.019	0.015	15.361	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.002	0.003	17.989	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	HIS	1	0.852	0.928	21.586	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.037	-0.007	24.816	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.038	0.019	27.847	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.024	0.004	31.305	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.904	-0.951	32.341	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.026	0.002	30.853	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.840	0.918	33.802	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.058	0.019	36.885	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.063	0.045	37.420	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.116	-0.073	35.398	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-1.035	-1.022	39.574	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.896	-0.925	42.743	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.118	-0.044	44.388	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.821	-0.896	46.188	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-1.064	-1.041	47.258	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.126	-0.065	45.477	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.933	-0.979	42.488	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.884	-0.917	41.330	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.957	-0.998	36.198	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.046	-0.020	30.873	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.036	0.024	28.828	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.033	-0.028	25.170	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.048	0.026	25.662	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.011	-0.011	20.072	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.795	-0.889	19.026	0.014	0.014	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.826	0.921	17.056	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.030	-0.009	16.882	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.012	0.010	18.572	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.079	-0.047	21.095	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.935	-0.963	21.400	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.047	0.029	22.129	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.902	0.945	19.023	0.063	0.063	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.917	-0.948	25.049	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.067	-0.029	24.121	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.977	0.988	29.285	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.046	-0.022	29.445	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.095	0.036	33.468	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.025	0.025	37.171	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.054	0.048	38.925	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.013	-0.013	40.284	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.066	0.034	41.883	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.096	-0.024	43.368	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.887	0.914	38.788	0.020	0.020	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.133	-0.062	38.546	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.024	-0.025	33.514	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.907	-0.957	35.592	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.007	0.012	30.138	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.059	0.041	30.665	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.891	0.913	30.264	0.039	0.039	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.044	-0.021	28.151	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.026	0.039	26.357	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.050	-0.030	27.217	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.068	0.026	28.018	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.921	-0.950	29.172	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.881	0.951	30.246	0.030	0.030	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.002	-0.006	27.636	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.020	0.002	31.068	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.059	-0.024	32.402	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	HIS	0	0.005	-0.007	31.530	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.035	0.032	25.513	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.017	0.009	28.018	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.982	0.997	23.907	0.093	0.093	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.034	0.011	24.672	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.868	0.959	19.885	0.135	0.135	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.017	-0.002	22.903	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.894	-0.952	21.630	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.098	-0.057	19.774	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.043	-0.011	15.686	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.838	-0.919	18.342	-0.139	-0.139	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.004	-0.011	18.694	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.001	0.003	20.722	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.020	0.009	22.809	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.009	-0.019	25.429	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.016	0.001	27.046	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.018	0.013	30.309	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.041	-0.022	32.145	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.863	0.932	34.276	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.796	-0.870	34.807	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.002	-0.005	35.575	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.025	-0.048	36.460	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.925	0.980	38.349	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.035	-0.031	41.145	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.059	-0.006	38.493	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.902	0.943	42.495	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.945	0.968	38.094	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.006	0.011	38.960	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.806	-0.883	34.559	0.034	0.034	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.036	-0.028	33.022	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.000	-0.041	30.600	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.051	-0.017	29.832	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.005	-0.011	29.328	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.804	-0.884	30.406	0.027	0.027	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.013	-0.014	31.673	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.017	-0.004	33.668	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.958	0.961	33.365	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.036	-0.017	37.765	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.003	0.023	40.188	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.008	0.000	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.899	0.959	34.012	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.862	0.930	38.642	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.030	0.018	33.912	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.050	-0.015	35.141	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.043	0.020	34.043	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.019	0.007	34.577	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.030	0.014	34.934	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.064	0.011	34.202	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.955	-0.980	36.505	0.036	0.036	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.024	0.012	38.771	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.826	-0.896	40.006	0.025	0.025	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.029	-0.035	38.419	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.854	0.944	39.329	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.010	-0.013	39.517	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.005	0.001	38.040	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.842	-0.931	40.879	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.030	-0.005	39.923	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.049	-0.015	40.214	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.005	0.004	34.933	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.016	0.005	40.650	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.002	-0.014	43.501	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.010	-0.011	44.593	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.907	0.950	45.165	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.874	-0.935	44.053	0.020	0.020	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.085	-0.044	42.617	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.847	-0.934	43.787	0.021	0.021	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.048	-0.031	44.158	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.039	-0.010	41.278	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	HIS	0	-0.069	-0.017	38.633	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.014	-0.003	41.634	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.002	-0.009	38.235	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.862	-0.917	31.722	0.057	0.057	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.073	-0.017	34.010	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.003	-0.017	29.898	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.875	0.944	25.020	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.040	0.013	30.852	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.918	0.973	26.062	-0.046	-0.046	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.012	0.001	32.613	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.048	-0.023	33.803	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.011	-0.005	33.538	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.011	0.001	35.737	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.041	0.017	38.273	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-1.017	-1.010	39.376	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.018	-0.010	40.342	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.006	0.018	37.156	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.033	-0.023	33.929	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.009	-0.015	34.965	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.010	-0.021	31.868	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.040	0.035	34.413	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.052	0.001	32.336	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.825	-0.906	35.330	0.042	0.042	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.086	-0.033	35.882	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.041	-0.017	36.947	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.010	-0.002	32.960	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.884	0.964	37.377	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.010	0.001	38.813	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	TRP	0	0.018	0.000	39.771	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.017	-0.005	42.182	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.046	0.012	41.661	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.905	0.954	44.506	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.870	-0.916	48.122	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.014	0.020	46.191	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.065	-0.061	47.228	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.010	-0.027	43.664	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.047	-0.006	44.701	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.840	0.913	42.451	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.051	0.028	41.964	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.053	-0.012	36.784	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.050	0.016	39.067	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.007	-0.023	38.837	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	HIS	0	-0.052	0.003	31.529	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.909	0.954	33.501	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.039	0.006	32.560	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.059	0.029	30.883	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.025	0.012	31.254	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.024	0.000	26.357	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.770	-0.887	24.167	0.079	0.079	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.057	-0.038	27.559	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.001	0.008	26.336	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.005	0.009	28.373	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.020	0.008	29.636	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.831	-0.909	30.885	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.913	0.932	32.814	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.070	0.029	34.961	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.891	0.950	35.918	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	192	ASN	0	0.010	0.011	34.220	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.030	0.011	32.626	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.000	-0.001	27.256	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.012	0.006	30.031	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.053	0.029	26.216	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.037	0.029	28.171	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.071	0.033	26.526	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.827	-0.895	28.932	0.072	0.072	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.024	-0.003	27.397	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.149	-0.093	27.740	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.068	0.025	24.440	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.850	0.937	28.911	-0.052	-0.052	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.024	0.018	31.570	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	TRP	0	0.002	-0.022	33.099	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.792	-0.868	36.286	0.021	0.021	0.000	0.000	0.000	0.000
207	A	207	CYS	0	0.008	-0.001	38.034	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.042	-0.011	40.651	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.024	-0.041	43.536	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.025	0.001	41.464	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.044	-0.039	41.488	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.022	-0.005	35.724	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.032	-0.024	35.931	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.002	-0.001	30.900	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.015	-0.007	31.931	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.034	-0.008	27.073	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.027	0.003	26.992	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.921	0.981	21.048	-0.163	-0.163	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.959	0.965	25.442	-0.061	-0.061	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.916	-0.952	25.603	0.096	0.096	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.076	-0.043	24.450	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.005	-0.001	26.792	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	HIS	0	0.002	-0.013	29.274	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.750	-0.826	22.310	0.174	0.174	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.039	0.033	25.319	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.024	-0.014	22.875	0.013	0.013	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.010	0.000	20.707	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.021	0.010	20.096	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.047	-0.039	21.505	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.031	0.029	19.950	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.041	-0.017	22.009	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.002	-0.002	18.592	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.004	-0.006	22.737	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.011	-0.003	21.105	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.016	0.001	17.712	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.794	-0.890	20.552	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.928	0.945	20.346	0.052	0.052	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.116	-0.037	24.671	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.059	0.032	27.319	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	HIS	0	-0.040	-0.044	25.222	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.911	-0.958	30.405	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.059	-0.027	33.364	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.001	0.016	32.904	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.019	-0.013	34.892	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.071	-0.019	34.440	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.967	0.970	36.730	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.968	0.973	37.563	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.007	0.021	34.496	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.002	-0.022	38.416	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.016	-0.007	39.682	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.730	-0.819	34.363	0.026	0.026	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.108	-0.080	36.205	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.060	0.035	33.935	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.003	-0.019	30.987	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.010	-0.007	29.693	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.060	0.036	27.096	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.804	0.897	25.606	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	TYR	0	0.018	0.014	21.667	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.017	-0.008	23.087	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.012	0.000	15.403	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.009	-0.001	19.756	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.072	0.034	17.954	0.018	0.018	0.000	0.000	0.000	0.000
263	A	263	HIS	0	-0.049	-0.032	18.703	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.049	0.023	19.402	0.023	0.023	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.080	-0.086	20.161	0.022	0.022	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.058	0.035	16.391	0.027	0.027	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.127	-0.057	15.106	0.036	0.036	0.000	0.000	0.000	0.000
268	A	268	ILE	0	0.026	0.014	12.792	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.058	-0.024	16.444	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.041	0.023	17.008	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.024	0.004	19.811	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.040	0.035	23.453	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.025	0.007	25.351	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.008	-0.004	28.195	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.032	-0.041	27.613	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.752	0.864	28.927	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.966	-0.961	24.834	0.033	0.033	0.000	0.000	0.000	0.000
278	A	278	GLN	0	-0.012	-0.009	20.404	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.014	-0.013	20.550	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	ILE	0	0.051	0.033	14.643	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	GLN	0	-0.022	-0.026	16.315	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.018	11.024	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.002	0.002	10.936	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.013	-0.004	12.300	0.078	0.078	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.882	0.944	5.648	-1.618	-1.618	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.027	0.009	6.778	0.039	0.039	0.000	0.000	0.000	0.000
287	A	287	THR	0	-0.035	-0.004	11.802	-0.059	-0.059	0.000	0.000	0.000	0.000
288	A	288	CYS	0	-0.068	-0.019	14.645	-0.048	-0.048	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.038	0.027	16.453	0.018	0.018	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.028	0.006	15.020	0.013	0.013	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.020	-0.013	16.835	-0.021	-0.021	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.016	-0.006	17.477	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.007	-0.004	15.630	0.035	0.035	0.000	0.000	0.000	0.000
294	A	294	THR	0	0.003	0.009	15.855	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.037	-0.017	15.705	0.023	0.023	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.769	-0.877	14.767	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	GLY	0	-0.037	-0.029	16.803	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.024	-0.010	18.588	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	299	ASN	0	0.020	0.010	15.430	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.034	0.013	15.853	0.012	0.012	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.022	-0.003	13.239	0.018	0.018	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.001	0.011	8.561	0.010	0.010	0.000	0.000	0.000	0.000
303	A	303	ILE	0	-0.027	-0.002	11.577	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.013	-0.040	10.745	0.088	0.088	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.002	-0.010	11.185	-0.056	-0.056	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.044	0.017	11.770	0.053	0.053	0.000	0.000	0.000	0.000
307	A	307	TYR	0	-0.027	-0.026	10.585	0.027	0.027	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.829	-0.925	14.779	0.148	0.148	0.000	0.000	0.000	0.000
309	A	309	ASN	0	0.017	-0.005	12.243	-0.036	-0.036	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.113	0.063	14.032	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.047	-0.001	6.926	-0.057	-0.057	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.037	0.015	9.245	0.005	0.005	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.025	-0.018	6.941	0.031	0.031	0.000	0.000	0.000	0.000
314	A	314	GLN	0	0.014	0.014	6.324	-0.166	-0.166	0.000	0.000	0.000	0.000
315	A	315	TRP	0	0.007	-0.014	6.247	0.237	0.387	-0.001	-0.003	-0.145	0.000
316	A	316	ASP	-1	-0.717	-0.844	7.710	-0.232	-0.232	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.011	-0.014	9.386	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.777	0.865	11.402	0.177	0.177	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.044	-0.017	7.872	-0.037	-0.037	0.000	0.000	0.000	0.000
320	A	320	PRO	0	-0.003	0.001	8.337	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.894	-0.971	8.780	-0.070	-0.070	0.000	0.000	0.000	0.000
322	A	322	CYS	0	-0.120	-0.070	4.766	0.239	0.305	-0.001	-0.004	-0.060	0.000
323	A	323	PRO	0	0.016	0.034	3.866	-1.159	-0.619	0.043	-0.140	-0.443	0.000
324	A	324	VAL	0	0.004	-0.004	2.456	-5.873	-3.516	2.015	-1.837	-2.536	-0.024
325	A	325	GLY	0	-0.006	-0.012	3.092	0.760	0.299	4.444	-1.431	-2.553	-0.006
326	A	326	GLU	-1	-0.852	-0.927	2.644	2.893	2.149	0.730	2.608	-2.594	-0.008
327	A	327	PHE	0	-0.002	-0.013	4.026	-1.567	-1.406	0.000	-0.077	-0.084	0.000
328	A	328	LEU	0	0.014	0.009	6.782	0.214	0.214	0.000	0.000	0.000	0.000
329	A	329	ILE	0	0.014	0.001	9.648	-0.088	-0.088	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.009	-0.003	13.036	0.026	0.026	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.930	-0.973	11.855	0.447	0.447	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.034	-0.026	14.624	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.093	-0.039	17.215	-0.022	-0.022	0.000	0.000	0.000	0.000
334	A	334	PRO	0	0.060	0.045	17.074	0.012	0.012	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.060	-0.014	12.681	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.050	-0.032	17.125	0.023	0.023	0.000	0.000	0.000	0.000
337	A	337	ASN	0	-0.044	-0.042	19.218	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	338	VAL	0	0.019	0.016	14.521	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	TYR	0	0.014	0.007	17.726	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	PHE	0	0.029	0.028	16.806	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.018	-0.017	19.389	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.021	-0.003	21.569	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.001	0.004	19.832	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.023	0.015	17.638	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.034	-0.021	12.821	0.020	0.020	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.011	-0.010	16.699	-0.018	-0.018	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.018	0.001	14.149	0.023	0.023	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.013	0.005	17.546	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	349	SER	0	-0.008	-0.014	17.002	0.013	0.013	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.053	0.022	19.057	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	351	PHE	0	-0.050	-0.059	21.428	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.886	-0.932	23.715	0.026	0.026	0.000	0.000	0.000	0.000
353	A	353	THR	0	0.009	0.025	18.746	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	354	SER	0	-0.075	-0.079	20.872	0.011	0.011	0.000	0.000	0.000	0.000
355	A	355	ILE	0	-0.008	-0.010	15.663	-0.012	-0.012	0.000	0.000	0.000	0.000
356	A	356	LYS	1	0.933	0.972	18.648	0.064	0.064	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.008	-0.018	12.068	-0.018	-0.018	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.850	-0.921	15.664	-0.058	-0.058	0.000	0.000	0.000	0.000
359	A	359	ILE	0	-0.045	-0.017	13.402	-0.012	-0.012	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.002	0.009	13.508	0.004	0.004	0.000	0.000	0.000	0.000
361	A	361	SER	0	0.027	-0.008	13.919	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.827	-0.905	15.524	-0.171	-0.171	0.000	0.000	0.000	0.000
363	A	363	PRO	0	-0.012	-0.032	17.277	0.013	0.013	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.956	-0.976	18.210	-0.124	-0.124	0.000	0.000	0.000	0.000
365	A	365	SER	0	-0.128	-0.068	17.428	0.012	0.012	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.871	-0.935	14.262	-0.153	-0.153	0.000	0.000	0.000	0.000
367	A	367	ARG	1	0.617	0.807	4.986	-0.069	-0.069	0.000	0.000	0.000	0.000
368	A	368	PRO	0	0.044	0.031	11.765	-0.018	-0.018	0.000	0.000	0.000	0.000
369	A	369	ALA	0	0.003	0.005	9.722	0.045	0.045	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.017	-0.001	8.919	0.003	0.003	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.914	-0.965	10.175	-0.282	-0.282	0.000	0.000	0.000	0.000
372	A	372	PHE	0	-0.062	-0.045	8.774	-0.061	-0.061	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.923	-0.973	11.250	-0.444	-0.444	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.027	-0.003	13.629	0.022	0.022	0.000	0.000	0.000	0.000
375	A	375	PRO	0	-0.008	0.019	14.997	0.024	0.024	0.000	0.000	0.000	0.000
376	A	376	THR	0	-0.018	-0.018	16.926	0.005	0.005	0.000	0.000	0.000	0.000
377	A	377	PHE	0	-0.005	-0.008	17.793	0.010	0.010	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.028	-0.010	22.032	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	379	VAL	0	-0.006	-0.004	24.753	0.005	0.005	0.000	0.000	0.000	0.000
380	A	380	SER	0	0.001	0.005	27.437	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	ASN	0	-0.047	-0.020	29.420	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.872	-0.928	28.171	0.017	0.017	0.000	0.000	0.000	0.000
383	A	383	ASP	-1	-0.930	-0.968	28.942	0.023	0.023	0.000	0.000	0.000	0.000
384	A	384	ALA	0	-0.041	-0.031	26.199	0.001	0.001	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.012	0.001	23.836	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	386	SER	0	-0.034	-0.026	24.651	0.010	0.010	0.000	0.000	0.000	0.000
387	A	387	GLN	0	-0.041	-0.017	25.022	0.004	0.004	0.000	0.000	0.000	0.000
388	A	388	PHE	0	0.016	0.015	20.706	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	389	CYS	0	-0.055	-0.017	25.407	0.002	0.002	0.000	0.000	0.000	0.000
390	A	390	TYR	0	-0.019	-0.014	25.739	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.032	-0.021	27.591	0.002	0.002	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.020	-0.017	31.043	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	393	ASP	-1	-0.808	-0.933	32.040	-0.012	-0.012	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.962	-0.967	34.149	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.998	-0.993	36.734	-0.018	-0.018	0.000	0.000	0.000	0.000
396	A	396	SER	0	-0.052	-0.023	32.413	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	397	ASN	0	0.018	0.026	26.077	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	398	GLY	0	-0.006	0.011	28.469	0.002	0.002	0.000	0.000	0.000	0.000
399	A	399	GLU	-1	-0.907	-0.970	29.149	-0.011	-0.011	0.000	0.000	0.000	0.000
400	A	400	VAL	0	-0.045	-0.020	24.336	0.003	0.003	0.000	0.000	0.000	0.000
401	A	401	LEU	0	-0.028	-0.018	27.496	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.758	-0.854	24.875	0.017	0.017	0.000	0.000	0.000	0.000
403	A	403	VAL	0	-0.007	-0.019	28.197	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	404	GLY	0	0.073	0.033	28.665	0.005	0.005	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.938	0.977	29.504	-0.048	-0.048	0.000	0.000	0.000	0.000
406	A	406	ASN	0	-0.022	-0.038	32.874	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	407	ASN	0	-0.018	-0.006	35.773	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	408	PHE	0	0.048	0.053	28.203	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	409	CYS	0	-0.018	-0.023	32.584	0.002	0.002	0.000	0.000	0.000	0.000
410	A	410	ALA	0	0.006	0.024	30.537	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	411	LEU	0	-0.006	0.007	30.504	0.002	0.002	0.000	0.000	0.000	0.000
412	A	412	TYR	0	0.010	-0.013	27.570	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	413	ASN	0	0.065	0.022	29.298	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	LEU	0	-0.033	-0.004	24.149	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	415	SER	0	0.009	-0.008	26.406	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	416	ASN	0	-0.052	-0.015	28.786	0.003	0.003	0.000	0.000	0.000	0.000

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