FMO DATABASE

FMODB ID: 8941Y

Calculation Name: 4F88-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F88

Chain ID: 1

ChEMBL ID:

UniProt ID: Q7Y3F3

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	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7468825.613119
FMO2-HF: Nuclear repulsion	7298478.769032
FMO2-HF: Total energy	-170346.844088
FMO2-MP2: Total energy	-170840.778286

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(1:2:SER)

Summations of interaction energy for fragment #1(1:2: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.
-26.442	-21.41	16.987	-10.087	-11.935	-0.069

Interaction energy analysis for fragmet #1(1:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.010

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	1	4	LYS	1	0.798	0.917	3.072	0.452	3.782	0.039	-1.653	-1.716	0.006
4	1	5	TYR	0	-0.057	-0.034	5.140	0.961	1.076	-0.001	-0.004	-0.110	0.000
5	1	6	THR	0	0.005	-0.031	8.088	-0.281	-0.281	0.000	0.000	0.000	0.000
6	1	7	GLN	0	0.041	0.010	11.003	-0.304	-0.304	0.000	0.000	0.000	0.000
7	1	8	GLN	0	0.058	0.034	12.348	0.116	0.116	0.000	0.000	0.000	0.000
8	1	9	GLN	0	0.041	0.041	11.584	-0.027	-0.027	0.000	0.000	0.000	0.000
9	1	10	TYR	0	0.014	-0.014	4.696	0.005	0.023	-0.001	-0.007	-0.010	0.000
10	1	11	GLU	-1	-0.913	-0.953	11.461	-0.738	-0.738	0.000	0.000	0.000	0.000
11	1	12	LYS	1	0.867	0.926	15.074	0.682	0.682	0.000	0.000	0.000	0.000
12	1	13	TYR	0	-0.008	0.004	11.144	0.126	0.126	0.000	0.000	0.000	0.000
13	1	14	LEU	0	-0.029	-0.006	12.301	0.086	0.086	0.000	0.000	0.000	0.000
14	1	15	ALA	0	0.022	0.010	15.788	0.076	0.076	0.000	0.000	0.000	0.000
15	1	16	GLN	0	-0.067	-0.016	18.185	0.070	0.070	0.000	0.000	0.000	0.000
16	1	17	PRO	0	0.034	0.016	19.949	0.006	0.006	0.000	0.000	0.000	0.000
17	1	18	ALA	0	-0.013	-0.027	21.213	0.006	0.006	0.000	0.000	0.000	0.000
18	1	19	ASN	0	0.020	0.010	23.326	0.005	0.005	0.000	0.000	0.000	0.000
19	1	20	ASN	0	0.013	-0.003	21.395	0.041	0.041	0.000	0.000	0.000	0.000
20	1	21	THR	0	0.024	0.038	22.676	-0.017	-0.017	0.000	0.000	0.000	0.000
21	1	22	PHE	0	0.017	0.012	18.246	0.015	0.015	0.000	0.000	0.000	0.000
22	1	23	GLY	0	-0.017	0.006	23.417	0.006	0.006	0.000	0.000	0.000	0.000
23	1	24	LEU	0	-0.025	-0.010	21.930	0.015	0.015	0.000	0.000	0.000	0.000
24	1	25	SER	0	-0.012	-0.015	25.621	0.008	0.008	0.000	0.000	0.000	0.000
25	1	26	PRO	0	0.011	0.010	27.721	0.008	0.008	0.000	0.000	0.000	0.000
26	1	27	GLN	0	0.038	0.002	28.421	0.009	0.009	0.000	0.000	0.000	0.000
27	1	28	GLN	0	0.065	0.029	25.625	0.013	0.013	0.000	0.000	0.000	0.000
28	1	29	VAL	0	0.043	0.036	22.036	0.011	0.011	0.000	0.000	0.000	0.000
29	1	30	ALA	0	0.002	0.002	23.640	0.015	0.015	0.000	0.000	0.000	0.000
30	1	31	ASP	-1	-0.910	-0.977	26.000	0.056	0.056	0.000	0.000	0.000	0.000
31	1	32	TRP	0	-0.050	-0.020	20.375	0.038	0.038	0.000	0.000	0.000	0.000
32	1	33	PHE	0	0.003	0.003	21.299	0.033	0.033	0.000	0.000	0.000	0.000
33	1	34	MET	0	-0.023	0.001	22.557	0.022	0.022	0.000	0.000	0.000	0.000
34	1	35	GLY	0	-0.025	-0.016	23.095	0.018	0.018	0.000	0.000	0.000	0.000
35	1	36	GLN	0	-0.003	-0.015	16.679	0.071	0.071	0.000	0.000	0.000	0.000
36	1	37	ALA	0	-0.115	-0.041	18.155	0.043	0.043	0.000	0.000	0.000	0.000
37	1	38	GLY	0	0.064	0.046	17.619	0.023	0.023	0.000	0.000	0.000	0.000
38	1	39	ALA	0	0.097	0.036	18.548	-0.004	-0.004	0.000	0.000	0.000	0.000
39	1	40	ARG	1	0.889	0.962	21.688	-0.223	-0.223	0.000	0.000	0.000	0.000
40	1	41	PRO	0	0.014	0.004	21.687	-0.021	-0.021	0.000	0.000	0.000	0.000
41	1	42	VAL	0	0.041	0.014	22.944	-0.015	-0.015	0.000	0.000	0.000	0.000
42	1	43	ILE	0	-0.053	-0.006	24.921	-0.015	-0.015	0.000	0.000	0.000	0.000
43	1	44	ASN	0	-0.078	-0.050	27.560	0.002	0.002	0.000	0.000	0.000	0.000
44	1	45	SER	0	-0.014	0.003	28.410	-0.011	-0.011	0.000	0.000	0.000	0.000
45	1	46	TYR	0	0.023	-0.004	27.596	0.001	0.001	0.000	0.000	0.000	0.000
46	1	47	GLY	0	0.007	0.014	31.687	-0.004	-0.004	0.000	0.000	0.000	0.000
47	1	48	VAL	0	0.047	0.032	29.340	-0.010	-0.010	0.000	0.000	0.000	0.000
48	1	49	ASN	0	-0.047	-0.035	32.368	0.005	0.005	0.000	0.000	0.000	0.000
49	1	50	ALA	0	0.017	-0.005	30.440	-0.005	-0.005	0.000	0.000	0.000	0.000
50	1	51	SER	0	0.082	0.043	30.390	-0.006	-0.006	0.000	0.000	0.000	0.000
51	1	52	ASN	0	-0.014	-0.004	31.337	-0.005	-0.005	0.000	0.000	0.000	0.000
52	1	53	LEU	0	0.018	0.021	33.136	-0.007	-0.007	0.000	0.000	0.000	0.000
53	1	54	VAL	0	0.047	0.017	27.668	-0.005	-0.005	0.000	0.000	0.000	0.000
54	1	55	SER	0	-0.048	-0.029	30.728	-0.012	-0.012	0.000	0.000	0.000	0.000
55	1	56	THR	0	-0.077	-0.033	32.962	-0.006	-0.006	0.000	0.000	0.000	0.000
56	1	57	TYR	0	0.018	0.003	29.474	0.000	0.000	0.000	0.000	0.000	0.000
57	1	58	ILE	0	0.031	0.013	27.530	-0.007	-0.007	0.000	0.000	0.000	0.000
58	1	59	PRO	0	-0.035	-0.027	29.960	-0.011	-0.011	0.000	0.000	0.000	0.000
59	1	60	LYS	1	0.835	0.918	31.483	0.029	0.029	0.000	0.000	0.000	0.000
60	1	61	MET	0	0.020	0.013	25.128	-0.009	-0.009	0.000	0.000	0.000	0.000
61	1	62	GLN	0	-0.081	-0.042	29.074	-0.009	-0.009	0.000	0.000	0.000	0.000
62	1	63	GLU	-1	-0.912	-0.931	30.864	-0.053	-0.053	0.000	0.000	0.000	0.000
63	1	64	TYR	0	-0.041	-0.040	29.705	-0.006	-0.006	0.000	0.000	0.000	0.000
64	1	65	GLY	0	-0.027	0.001	29.571	-0.012	-0.012	0.000	0.000	0.000	0.000
65	1	66	VAL	0	0.028	0.016	23.778	-0.021	-0.021	0.000	0.000	0.000	0.000
66	1	67	SER	0	-0.044	-0.045	22.085	0.023	0.023	0.000	0.000	0.000	0.000
67	1	68	TYR	0	0.061	0.004	23.169	0.004	0.004	0.000	0.000	0.000	0.000
68	1	69	THR	0	-0.039	-0.026	19.305	0.024	0.024	0.000	0.000	0.000	0.000
69	1	70	LEU	0	0.004	-0.010	16.673	0.018	0.018	0.000	0.000	0.000	0.000
70	1	71	PHE	0	0.062	0.039	18.411	-0.002	-0.002	0.000	0.000	0.000	0.000
71	1	72	LEU	0	-0.016	-0.002	20.349	0.025	0.025	0.000	0.000	0.000	0.000
72	1	73	MET	0	-0.031	-0.008	13.422	0.046	0.046	0.000	0.000	0.000	0.000
73	1	74	TYR	0	0.001	-0.010	13.957	0.042	0.042	0.000	0.000	0.000	0.000
74	1	75	THR	0	0.019	0.010	16.598	0.031	0.031	0.000	0.000	0.000	0.000
75	1	76	VAL	0	-0.076	-0.029	15.266	0.036	0.036	0.000	0.000	0.000	0.000
76	1	77	PHE	0	-0.055	-0.022	10.441	0.047	0.047	0.000	0.000	0.000	0.000
77	1	78	GLU	-1	-0.933	-0.980	13.761	0.232	0.232	0.000	0.000	0.000	0.000
78	1	79	GLY	0	0.111	0.059	16.393	-0.051	-0.051	0.000	0.000	0.000	0.000
79	1	80	GLY	0	-0.024	-0.049	19.933	0.044	0.044	0.000	0.000	0.000	0.000
80	1	81	GLY	0	-0.080	0.016	22.245	-0.001	-0.001	0.000	0.000	0.000	0.000
81	1	82	ALA	0	-0.146	-0.105	23.519	0.019	0.019	0.000	0.000	0.000	0.000
82	1	83	GLY	0	0.163	0.046	25.103	-0.006	-0.006	0.000	0.000	0.000	0.000
83	1	84	ASN	0	-0.037	0.012	24.711	0.009	0.009	0.000	0.000	0.000	0.000
84	1	85	TRP	0	-0.062	-0.039	23.751	-0.009	-0.009	0.000	0.000	0.000	0.000
85	1	86	ILE	0	-0.010	0.012	18.885	0.008	0.008	0.000	0.000	0.000	0.000
86	1	87	ASN	0	0.012	0.021	18.055	0.016	0.016	0.000	0.000	0.000	0.000
87	1	88	HIS	0	-0.015	-0.015	21.201	0.003	0.003	0.000	0.000	0.000	0.000
88	1	89	TYR	0	-0.043	-0.035	24.351	0.025	0.025	0.000	0.000	0.000	0.000
89	1	90	MET	0	-0.040	0.016	26.985	0.013	0.013	0.000	0.000	0.000	0.000
90	1	91	TYR	0	-0.077	-0.033	29.522	0.004	0.004	0.000	0.000	0.000	0.000
91	1	92	ASP	-1	-0.754	-0.886	31.207	0.018	0.018	0.000	0.000	0.000	0.000
92	1	93	THR	0	0.041	-0.010	33.527	0.004	0.004	0.000	0.000	0.000	0.000
93	1	94	GLY	0	-0.001	-0.027	34.797	0.003	0.003	0.000	0.000	0.000	0.000
94	1	95	SER	0	-0.032	0.007	34.505	0.004	0.004	0.000	0.000	0.000	0.000
95	1	96	ASN	0	-0.037	-0.042	35.218	0.005	0.005	0.000	0.000	0.000	0.000
96	1	97	GLY	0	0.101	0.041	31.212	-0.002	-0.002	0.000	0.000	0.000	0.000
97	1	98	LEU	0	-0.049	-0.034	30.918	-0.003	-0.003	0.000	0.000	0.000	0.000
98	1	99	GLU	-1	-0.862	-0.879	32.948	-0.008	-0.008	0.000	0.000	0.000	0.000
99	1	100	CYS	0	-0.003	-0.023	29.398	-0.003	-0.003	0.000	0.000	0.000	0.000
100	1	101	LEU	0	-0.052	0.007	26.782	-0.004	-0.004	0.000	0.000	0.000	0.000
101	1	102	GLU	-1	-0.779	-0.868	28.582	-0.045	-0.045	0.000	0.000	0.000	0.000
102	1	103	HIS	0	0.036	0.025	30.116	-0.017	-0.017	0.000	0.000	0.000	0.000
103	1	104	ASP	-1	-0.841	-0.933	24.352	-0.016	-0.016	0.000	0.000	0.000	0.000
104	1	105	LEU	0	-0.081	-0.046	25.946	-0.022	-0.022	0.000	0.000	0.000	0.000
105	1	106	GLN	0	0.009	-0.006	27.687	-0.013	-0.013	0.000	0.000	0.000	0.000
106	1	107	TYR	0	0.009	0.018	21.157	-0.007	-0.007	0.000	0.000	0.000	0.000
107	1	108	ILE	0	-0.012	-0.013	22.641	-0.019	-0.019	0.000	0.000	0.000	0.000
108	1	109	HIS	0	-0.069	-0.050	25.244	-0.021	-0.021	0.000	0.000	0.000	0.000
109	1	110	GLY	0	-0.018	0.006	28.320	-0.006	-0.006	0.000	0.000	0.000	0.000
110	1	111	VAL	0	-0.030	-0.030	21.999	-0.004	-0.004	0.000	0.000	0.000	0.000
111	1	112	TRP	0	-0.039	-0.024	23.843	-0.024	-0.024	0.000	0.000	0.000	0.000
112	1	113	GLU	-1	-0.885	-0.945	24.812	-0.171	-0.171	0.000	0.000	0.000	0.000
113	1	114	THR	0	-0.064	-0.018	26.863	0.006	0.006	0.000	0.000	0.000	0.000
114	1	115	TYR	0	-0.010	0.011	23.196	-0.009	-0.009	0.000	0.000	0.000	0.000
115	1	116	PHE	0	0.011	-0.011	21.744	0.033	0.033	0.000	0.000	0.000	0.000
116	1	117	PRO	0	-0.017	-0.002	21.715	-0.034	-0.034	0.000	0.000	0.000	0.000
117	1	118	PRO	0	0.008	-0.009	16.926	-0.009	-0.009	0.000	0.000	0.000	0.000
118	1	119	ALA	0	0.018	0.011	13.596	0.002	0.002	0.000	0.000	0.000	0.000
119	1	120	LEU	0	-0.030	0.003	12.262	0.013	0.013	0.000	0.000	0.000	0.000
120	1	121	SER	0	-0.064	-0.047	12.079	0.061	0.061	0.000	0.000	0.000	0.000
121	1	122	ALA	0	0.072	0.031	14.075	0.001	0.001	0.000	0.000	0.000	0.000
122	1	123	PRO	0	-0.043	-0.020	15.836	0.023	0.023	0.000	0.000	0.000	0.000
123	1	124	GLU	-1	-0.955	-0.983	16.295	0.135	0.135	0.000	0.000	0.000	0.000
124	1	125	CYS	0	-0.036	-0.015	16.801	0.010	0.010	0.000	0.000	0.000	0.000
125	1	126	TYR	0	-0.016	-0.032	14.638	0.001	0.001	0.000	0.000	0.000	0.000
126	1	127	PRO	0	0.047	0.054	14.468	-0.033	-0.033	0.000	0.000	0.000	0.000
127	1	128	ALA	0	0.014	0.013	11.142	-0.004	-0.004	0.000	0.000	0.000	0.000
128	1	129	THR	0	-0.045	-0.030	13.009	0.019	0.019	0.000	0.000	0.000	0.000
129	1	130	GLU	-1	-0.825	-0.916	12.847	-0.806	-0.806	0.000	0.000	0.000	0.000
130	1	131	ASP	-1	-1.042	-1.042	11.251	-1.278	-1.278	0.000	0.000	0.000	0.000
131	1	132	ASN	0	-0.019	0.034	14.651	0.024	0.024	0.000	0.000	0.000	0.000
132	1	133	ALA	0	0.048	-0.015	17.482	0.066	0.066	0.000	0.000	0.000	0.000
133	1	134	GLY	0	0.014	0.046	17.291	-0.070	-0.070	0.000	0.000	0.000	0.000
134	1	135	ALA	0	-0.011	-0.053	16.862	0.049	0.049	0.000	0.000	0.000	0.000
135	1	136	LEU	0	0.023	0.024	13.581	-0.001	-0.001	0.000	0.000	0.000	0.000
136	1	137	ASP	-1	-0.738	-0.860	16.736	-0.364	-0.364	0.000	0.000	0.000	0.000
137	1	138	ARG	1	0.740	0.861	20.112	0.459	0.459	0.000	0.000	0.000	0.000
138	1	139	PHE	0	0.006	-0.007	15.976	0.013	0.013	0.000	0.000	0.000	0.000
139	1	140	TYR	0	-0.004	-0.015	18.600	0.012	0.012	0.000	0.000	0.000	0.000
140	1	141	GLN	0	-0.006	-0.005	20.269	0.044	0.044	0.000	0.000	0.000	0.000
141	1	142	SER	0	-0.087	-0.027	22.054	0.041	0.041	0.000	0.000	0.000	0.000
142	1	143	LEU	0	-0.056	-0.007	18.306	0.011	0.011	0.000	0.000	0.000	0.000
143	1	144	PRO	0	-0.017	-0.009	22.913	0.021	0.021	0.000	0.000	0.000	0.000
144	1	145	GLY	0	0.070	0.009	26.334	0.010	0.010	0.000	0.000	0.000	0.000
145	1	146	ARG	1	0.914	0.974	24.831	0.140	0.140	0.000	0.000	0.000	0.000
146	1	147	THR	0	-0.076	-0.050	21.046	-0.006	-0.006	0.000	0.000	0.000	0.000
147	1	148	TRP	0	0.002	-0.016	14.475	0.028	0.028	0.000	0.000	0.000	0.000
148	1	149	GLY	0	0.040	0.001	16.579	-0.020	-0.020	0.000	0.000	0.000	0.000
149	1	150	ASP	-1	-0.837	-0.919	17.631	-0.389	-0.389	0.000	0.000	0.000	0.000
150	1	151	VAL	0	-0.037	0.006	19.230	0.031	0.031	0.000	0.000	0.000	0.000
151	1	152	MET	0	-0.054	-0.025	12.579	0.022	0.022	0.000	0.000	0.000	0.000
152	1	153	ILE	0	-0.009	-0.002	14.626	-0.009	-0.009	0.000	0.000	0.000	0.000
153	1	154	PRO	0	0.019	0.021	15.417	-0.038	-0.038	0.000	0.000	0.000	0.000
154	1	155	SER	0	0.020	0.025	16.509	0.050	0.050	0.000	0.000	0.000	0.000
155	1	156	THR	0	-0.051	-0.033	10.826	0.035	0.035	0.000	0.000	0.000	0.000
156	1	157	MET	0	0.030	0.016	12.110	-0.170	-0.170	0.000	0.000	0.000	0.000
157	1	158	ALA	0	-0.017	-0.013	7.154	-0.150	-0.150	0.000	0.000	0.000	0.000
158	1	159	GLY	0	0.026	0.012	6.562	-0.574	-0.574	0.000	0.000	0.000	0.000
159	1	160	ASN	0	0.024	-0.013	7.687	-0.721	-0.721	0.000	0.000	0.000	0.000
160	1	161	ALA	0	0.031	0.021	8.088	-0.117	-0.117	0.000	0.000	0.000	0.000
161	1	162	TRP	0	-0.010	-0.006	2.347	-6.331	-5.511	6.479	-2.619	-4.680	-0.023
162	1	163	VAL	0	-0.079	-0.030	5.337	-0.775	-0.780	-0.001	-0.004	0.011	0.000
163	1	164	TRP	0	0.043	0.010	8.147	0.140	0.140	0.000	0.000	0.000	0.000
164	1	165	ALA	0	0.057	0.045	9.042	0.269	0.269	0.000	0.000	0.000	0.000
165	1	166	TYR	0	-0.007	0.003	3.232	0.011	0.366	0.030	-0.069	-0.317	0.000
166	1	167	ASN	0	-0.002	-0.010	6.892	0.250	0.250	0.000	0.000	0.000	0.000
167	1	168	TYR	0	0.044	0.020	9.714	0.231	0.231	0.000	0.000	0.000	0.000
168	1	169	CYS	0	-0.017	-0.010	5.129	0.320	0.320	0.000	0.000	0.000	0.000
169	1	170	VAL	0	-0.034	-0.016	4.999	0.473	0.473	0.000	0.000	0.000	0.000
170	1	171	ASN	0	-0.087	-0.033	6.946	0.407	0.407	0.000	0.000	0.000	0.000
171	1	172	ASN	0	-0.067	-0.024	9.555	0.171	0.171	0.000	0.000	0.000	0.000
172	1	173	GLN	0	-0.046	0.013	5.511	0.963	0.963	0.000	0.000	0.000	0.000
173	1	174	GLY	0	-0.011	-0.018	9.431	0.081	0.081	0.000	0.000	0.000	0.000
174	1	175	ALA	0	-0.003	-0.031	11.301	0.162	0.162	0.000	0.000	0.000	0.000
175	1	176	ALA	0	0.005	-0.005	13.336	-0.002	-0.002	0.000	0.000	0.000	0.000
176	1	177	PRO	0	0.033	0.028	15.814	-0.023	-0.023	0.000	0.000	0.000	0.000
177	1	178	LEU	0	-0.010	0.004	12.090	-0.040	-0.040	0.000	0.000	0.000	0.000
178	1	179	VAL	0	0.003	0.010	6.365	0.039	0.039	0.000	0.000	0.000	0.000
179	1	180	TYR	0	0.056	0.026	9.198	0.251	0.251	0.000	0.000	0.000	0.000
180	1	181	PHE	0	-0.009	0.006	6.159	0.488	0.488	0.000	0.000	0.000	0.000
181	1	182	GLY	0	0.068	0.028	3.683	0.354	0.578	0.002	-0.040	-0.187	0.000
182	1	183	ASN	0	0.004	-0.029	2.384	-1.815	0.898	0.790	-1.534	-1.970	0.002
183	1	184	PRO	0	0.039	0.023	3.989	0.682	0.862	0.001	-0.037	-0.144	0.000
184	1	185	TYR	0	0.028	0.001	6.634	0.191	0.191	0.000	0.000	0.000	0.000
185	1	186	ASP	-1	-0.796	-0.889	1.798	-21.430	-24.262	9.650	-4.116	-2.703	-0.054
186	1	187	SER	0	0.012	0.010	4.968	0.618	0.732	-0.001	-0.004	-0.109	0.000
187	1	188	GLN	0	0.003	-0.005	7.247	0.125	0.125	0.000	0.000	0.000	0.000
188	1	189	ILE	0	-0.019	-0.009	8.251	0.091	0.091	0.000	0.000	0.000	0.000
189	1	190	ASP	-1	-0.816	-0.894	7.259	0.024	0.024	0.000	0.000	0.000	0.000
190	1	191	SER	0	0.019	0.006	9.762	0.092	0.092	0.000	0.000	0.000	0.000
191	1	192	LEU	0	-0.024	-0.004	12.472	0.006	0.006	0.000	0.000	0.000	0.000
192	1	193	LEU	0	-0.018	-0.012	11.419	0.006	0.006	0.000	0.000	0.000	0.000
193	1	194	ALA	0	-0.053	-0.010	14.197	0.027	0.027	0.000	0.000	0.000	0.000
194	1	195	MET	0	-0.045	-0.026	15.891	0.018	0.018	0.000	0.000	0.000	0.000
195	1	196	GLY	0	-0.034	-0.007	17.894	0.001	0.001	0.000	0.000	0.000	0.000
196	1	197	ALA	0	-0.024	-0.012	18.016	-0.006	-0.006	0.000	0.000	0.000	0.000
197	1	198	ASP	-1	-0.797	-0.873	16.861	-0.450	-0.450	0.000	0.000	0.000	0.000
198	1	199	PRO	0	0.009	-0.017	13.519	0.015	0.015	0.000	0.000	0.000	0.000
199	1	200	PHE	0	-0.004	-0.010	11.046	-0.043	-0.043	0.000	0.000	0.000	0.000
200	1	201	THR	0	-0.070	-0.077	16.486	0.010	0.010	0.000	0.000	0.000	0.000
201	1	202	GLY	0	0.010	0.011	19.667	0.034	0.034	0.000	0.000	0.000	0.000
202	1	203	GLY	0	0.015	0.009	20.050	0.029	0.029	0.000	0.000	0.000	0.000
203	1	204	SER	0	-0.031	-0.027	20.917	0.007	0.007	0.000	0.000	0.000	0.000
204	1	205	ILE	0	-0.079	-0.091	22.619	0.024	0.024	0.000	0.000	0.000	0.000
205	1	206	THR	0	0.247	0.362	24.466	0.026	0.026	0.000	0.000	0.000	0.000
206	1	207	GLY	0	-0.289	-0.279	24.902	-0.001	-0.001	0.000	0.000	0.000	0.000
207	1	208	ASP	-1	-0.796	-0.904	24.585	-0.285	-0.285	0.000	0.000	0.000	0.000
208	1	209	GLY	0	-0.010	-0.020	26.298	0.021	0.021	0.000	0.000	0.000	0.000
209	1	210	LYS	1	0.823	0.902	27.455	0.245	0.245	0.000	0.000	0.000	0.000
210	1	211	ASN	0	0.036	0.017	30.503	-0.010	-0.010	0.000	0.000	0.000	0.000
211	1	212	PRO	0	0.123	0.156	28.426	-0.010	-0.010	0.000	0.000	0.000	0.000
212	1	213	SER	0	-0.167	-0.138	29.771	0.004	0.004	0.000	0.000	0.000	0.000
213	1	214	VAL	0	-0.008	-0.013	28.955	-0.015	-0.015	0.000	0.000	0.000	0.000
214	1	215	GLY	0	0.040	0.031	28.534	0.015	0.015	0.000	0.000	0.000	0.000
215	1	216	THR	0	-0.067	-0.035	29.605	0.006	0.006	0.000	0.000	0.000	0.000
216	1	217	GLY	0	0.058	0.034	31.539	0.002	0.002	0.000	0.000	0.000	0.000
217	1	218	ASN	0	-0.063	-0.056	31.455	-0.004	-0.004	0.000	0.000	0.000	0.000
218	1	219	ALA	0	0.045	0.041	31.410	0.006	0.006	0.000	0.000	0.000	0.000
219	1	220	THR	0	-0.039	-0.015	33.379	0.000	0.000	0.000	0.000	0.000	0.000
220	1	221	VAL	0	-0.024	-0.021	35.358	0.001	0.001	0.000	0.000	0.000	0.000
221	1	222	SER	0	0.017	-0.005	35.020	0.001	0.001	0.000	0.000	0.000	0.000
222	1	223	ALA	0	-0.017	0.002	36.147	0.000	0.000	0.000	0.000	0.000	0.000
223	1	224	SER	0	-0.054	-0.001	34.052	0.003	0.003	0.000	0.000	0.000	0.000
224	1	225	SER	0	0.044	-0.003	32.805	-0.006	-0.006	0.000	0.000	0.000	0.000
225	1	226	GLU	-1	-0.972	-0.948	34.338	0.043	0.043	0.000	0.000	0.000	0.000
226	1	227	ALA	0	-0.007	-0.023	36.178	0.008	0.008	0.000	0.000	0.000	0.000
227	1	228	ASN	0	0.057	0.022	32.433	-0.011	-0.011	0.000	0.000	0.000	0.000
228	1	229	ARG	1	0.953	0.971	33.874	-0.079	-0.079	0.000	0.000	0.000	0.000
229	1	230	GLU	-1	-0.856	-0.916	37.997	0.033	0.033	0.000	0.000	0.000	0.000
230	1	231	LYS	1	0.930	0.969	36.388	-0.016	-0.016	0.000	0.000	0.000	0.000
231	1	232	LEU	0	0.037	0.022	35.427	-0.001	-0.001	0.000	0.000	0.000	0.000
232	1	233	LYS	1	0.865	0.936	39.324	-0.041	-0.041	0.000	0.000	0.000	0.000
233	1	234	LYS	1	0.911	0.977	42.803	-0.023	-0.023	0.000	0.000	0.000	0.000
234	1	235	ALA	0	0.086	0.057	40.939	-0.001	-0.001	0.000	0.000	0.000	0.000
235	1	236	LEU	0	-0.002	0.000	40.246	0.000	0.000	0.000	0.000	0.000	0.000
236	1	237	THR	0	-0.057	-0.058	43.931	0.000	0.000	0.000	0.000	0.000	0.000
237	1	238	ASP	-1	-0.887	-0.955	46.601	0.019	0.019	0.000	0.000	0.000	0.000
238	1	239	LEU	0	0.006	0.030	43.328	-0.002	-0.002	0.000	0.000	0.000	0.000
239	1	240	PHE	0	-0.022	-0.027	44.826	0.000	0.000	0.000	0.000	0.000	0.000
240	1	241	ASN	0	-0.067	-0.034	49.555	-0.003	-0.003	0.000	0.000	0.000	0.000
241	1	242	ASN	0	-0.023	-0.027	49.747	-0.004	-0.004	0.000	0.000	0.000	0.000
242	1	243	ASN	0	0.012	0.031	49.034	-0.002	-0.002	0.000	0.000	0.000	0.000
243	1	244	LEU	0	-0.005	-0.002	52.029	0.002	0.002	0.000	0.000	0.000	0.000
244	1	245	GLU	-1	-0.934	-0.978	53.955	0.020	0.020	0.000	0.000	0.000	0.000
245	1	246	HIS	0	-0.021	-0.001	53.155	-0.001	-0.001	0.000	0.000	0.000	0.000
246	1	247	LEU	0	-0.061	-0.010	52.268	0.002	0.002	0.000	0.000	0.000	0.000
247	1	248	SER	0	-0.002	0.002	56.490	0.000	0.000	0.000	0.000	0.000	0.000
248	1	249	GLY	0	-0.027	-0.025	59.486	0.001	0.001	0.000	0.000	0.000	0.000
249	1	250	GLU	-1	-0.801	-0.900	56.763	0.038	0.038	0.000	0.000	0.000	0.000
250	1	251	PHE	0	-0.043	-0.020	58.559	0.000	0.000	0.000	0.000	0.000	0.000
251	1	252	TYR	0	-0.034	-0.037	53.916	0.002	0.002	0.000	0.000	0.000	0.000
252	1	253	GLY	0	0.055	0.012	53.552	0.002	0.002	0.000	0.000	0.000	0.000
253	1	254	ASN	0	0.003	-0.002	53.870	0.000	0.000	0.000	0.000	0.000	0.000
254	1	255	GLN	0	-0.054	-0.023	53.193	0.002	0.002	0.000	0.000	0.000	0.000
255	1	256	VAL	0	-0.012	-0.001	48.581	0.002	0.002	0.000	0.000	0.000	0.000
256	1	257	LEU	0	-0.002	0.018	49.751	0.000	0.000	0.000	0.000	0.000	0.000
257	1	258	ASN	0	-0.111	-0.055	51.545	-0.002	-0.002	0.000	0.000	0.000	0.000
258	1	259	ALA	0	0.015	0.011	48.097	0.001	0.001	0.000	0.000	0.000	0.000
259	1	260	MET	0	-0.045	-0.013	44.200	0.004	0.004	0.000	0.000	0.000	0.000
260	1	261	LYS	1	0.933	0.963	48.698	-0.042	-0.042	0.000	0.000	0.000	0.000
261	1	262	TYR	0	-0.029	0.002	48.693	-0.001	-0.001	0.000	0.000	0.000	0.000
262	1	263	GLY	0	0.010	0.006	45.307	0.000	0.000	0.000	0.000	0.000	0.000
263	1	264	THR	0	0.030	-0.018	41.443	0.002	0.002	0.000	0.000	0.000	0.000
264	1	265	ILE	0	0.002	0.012	37.688	-0.001	-0.001	0.000	0.000	0.000	0.000
265	1	266	LEU	0	-0.013	-0.005	35.826	-0.002	-0.002	0.000	0.000	0.000	0.000
266	1	267	LYS	1	0.882	0.912	29.987	-0.118	-0.118	0.000	0.000	0.000	0.000
267	1	268	CYS	0	-0.061	-0.046	29.695	-0.010	-0.010	0.000	0.000	0.000	0.000
268	1	269	ASP	-1	-0.764	-0.857	26.375	0.141	0.141	0.000	0.000	0.000	0.000
269	1	270	LEU	0	-0.050	-0.017	27.517	-0.003	-0.003	0.000	0.000	0.000	0.000
270	1	271	THR	0	-0.013	-0.020	24.708	-0.003	-0.003	0.000	0.000	0.000	0.000
271	1	272	ASP	-1	-0.861	-0.942	28.117	0.026	0.026	0.000	0.000	0.000	0.000
272	1	273	ASP	-1	-0.824	-0.893	24.610	0.038	0.038	0.000	0.000	0.000	0.000
273	1	274	GLY	0	-0.005	0.000	27.643	-0.001	-0.001	0.000	0.000	0.000	0.000
274	1	275	LEU	0	-0.057	-0.044	28.648	0.001	0.001	0.000	0.000	0.000	0.000
275	1	276	ASN	0	0.036	0.010	30.735	0.002	0.002	0.000	0.000	0.000	0.000
276	1	277	ALA	0	0.042	0.034	29.386	-0.004	-0.004	0.000	0.000	0.000	0.000
277	1	278	ILE	0	-0.015	-0.011	31.533	0.001	0.001	0.000	0.000	0.000	0.000
278	1	279	LEU	0	-0.043	-0.044	34.230	-0.002	-0.002	0.000	0.000	0.000	0.000
279	1	280	GLN	0	-0.048	-0.016	31.592	-0.009	-0.009	0.000	0.000	0.000	0.000
280	1	281	LEU	0	0.011	0.016	33.356	-0.001	-0.001	0.000	0.000	0.000	0.000
281	1	282	ILE	0	-0.049	-0.023	36.732	0.000	0.000	0.000	0.000	0.000	0.000
282	1	283	ALA	0	-0.005	-0.005	39.415	-0.002	-0.002	0.000	0.000	0.000	0.000
283	1	284	ASP	-1	-0.940	-0.981	37.563	0.020	0.020	0.000	0.000	0.000	0.000
284	1	285	VAL	0	-0.002	0.014	40.740	0.000	0.000	0.000	0.000	0.000	0.000
285	1	286	ASN	0	-0.053	-0.046	43.189	0.000	0.000	0.000	0.000	0.000	0.000
286	1	287	LEU	0	-0.066	0.004	43.621	-0.002	-0.002	0.000	0.000	0.000	0.000
287	1	288	GLN	0	-0.021	-0.002	42.602	-0.003	-0.003	0.000	0.000	0.000	0.000
288	1	310	SER	0	0.048	0.008	58.335	0.001	0.001	0.000	0.000	0.000	0.000
289	1	311	ASP	-1	-0.922	-0.966	59.342	-0.017	-0.017	0.000	0.000	0.000	0.000
290	1	312	ARG	1	0.942	0.982	55.430	0.013	0.013	0.000	0.000	0.000	0.000
291	1	313	VAL	0	0.002	0.007	54.677	-0.001	-0.001	0.000	0.000	0.000	0.000
292	1	314	ALA	0	0.031	0.004	57.452	-0.002	-0.002	0.000	0.000	0.000	0.000
293	1	315	ALA	0	-0.018	0.003	60.284	-0.001	-0.001	0.000	0.000	0.000	0.000
294	1	316	ASN	0	0.006	-0.002	56.746	-0.001	-0.001	0.000	0.000	0.000	0.000
295	1	317	LEU	0	0.022	0.018	55.470	-0.002	-0.002	0.000	0.000	0.000	0.000
296	1	318	ALA	0	0.027	0.012	56.942	-0.002	-0.002	0.000	0.000	0.000	0.000
297	1	319	ASN	0	-0.075	-0.043	57.251	-0.002	-0.002	0.000	0.000	0.000	0.000
298	1	320	ALA	0	0.037	0.018	52.963	-0.001	-0.001	0.000	0.000	0.000	0.000
299	1	321	GLN	0	0.010	-0.001	53.445	-0.001	-0.001	0.000	0.000	0.000	0.000
300	1	322	ALA	0	-0.028	-0.002	55.075	-0.002	-0.002	0.000	0.000	0.000	0.000
301	1	323	GLN	0	-0.049	-0.040	51.730	-0.003	-0.003	0.000	0.000	0.000	0.000
302	1	324	VAL	0	0.019	0.017	49.767	-0.002	-0.002	0.000	0.000	0.000	0.000
303	1	325	GLY	0	-0.044	-0.020	49.263	0.001	0.001	0.000	0.000	0.000	0.000
304	1	326	LYS	1	0.828	0.928	49.389	0.048	0.048	0.000	0.000	0.000	0.000
305	1	327	TYR	0	0.046	0.012	42.332	0.001	0.001	0.000	0.000	0.000	0.000
306	1	328	ILE	0	-0.037	-0.020	46.466	0.002	0.002	0.000	0.000	0.000	0.000
307	1	329	GLY	0	-0.020	-0.017	43.837	0.003	0.003	0.000	0.000	0.000	0.000
308	1	330	ASP	-1	-0.872	-0.944	40.274	-0.057	-0.057	0.000	0.000	0.000	0.000
309	1	331	GLY	0	-0.016	0.003	40.362	-0.004	-0.004	0.000	0.000	0.000	0.000
310	1	332	GLN	0	0.106	0.068	36.763	-0.010	-0.010	0.000	0.000	0.000	0.000
311	1	333	CYS	0	-0.002	0.003	37.625	0.003	0.003	0.000	0.000	0.000	0.000
312	1	334	TYR	0	0.040	-0.004	34.237	0.006	0.006	0.000	0.000	0.000	0.000
313	1	335	ALA	0	-0.014	-0.004	41.070	0.005	0.005	0.000	0.000	0.000	0.000
314	1	336	TRP	0	-0.026	-0.018	43.794	0.004	0.004	0.000	0.000	0.000	0.000
315	1	337	VAL	0	0.019	0.005	42.939	0.003	0.003	0.000	0.000	0.000	0.000
316	1	338	GLY	0	-0.006	-0.006	45.029	0.003	0.003	0.000	0.000	0.000	0.000
317	1	339	TRP	0	0.038	0.010	46.544	0.003	0.003	0.000	0.000	0.000	0.000
318	1	340	TRP	0	-0.003	-0.013	49.024	0.002	0.002	0.000	0.000	0.000	0.000
319	1	341	SER	0	0.029	0.004	48.648	0.001	0.001	0.000	0.000	0.000	0.000
320	1	342	ALA	0	-0.004	0.013	50.521	0.003	0.003	0.000	0.000	0.000	0.000
321	1	343	ARG	1	0.800	0.905	51.837	0.030	0.030	0.000	0.000	0.000	0.000
322	1	344	VAL	0	-0.051	-0.011	54.039	0.002	0.002	0.000	0.000	0.000	0.000
323	1	345	CYS	0	-0.168	-0.083	52.013	0.002	0.002	0.000	0.000	0.000	0.000
324	1	346	GLY	0	0.039	0.026	53.967	0.002	0.002	0.000	0.000	0.000	0.000
325	1	347	TYR	0	-0.036	-0.032	49.811	0.000	0.000	0.000	0.000	0.000	0.000
326	1	348	SER	0	-0.004	-0.030	47.172	-0.002	-0.002	0.000	0.000	0.000	0.000
327	1	349	ILE	0	-0.002	0.010	41.371	0.002	0.002	0.000	0.000	0.000	0.000
328	1	350	SER	0	-0.008	-0.010	41.605	0.002	0.002	0.000	0.000	0.000	0.000
329	1	351	TYR	0	0.068	0.010	41.010	0.002	0.002	0.000	0.000	0.000	0.000
330	1	352	SER	0	-0.036	-0.014	42.031	0.003	0.003	0.000	0.000	0.000	0.000
331	1	353	THR	0	-0.081	-0.013	44.929	0.000	0.000	0.000	0.000	0.000	0.000
332	1	354	GLY	0	0.024	0.017	47.438	0.001	0.001	0.000	0.000	0.000	0.000
333	1	355	ASP	-1	-0.881	-0.925	49.213	-0.028	-0.028	0.000	0.000	0.000	0.000
334	1	356	PRO	0	-0.020	-0.001	49.674	0.000	0.000	0.000	0.000	0.000	0.000
335	1	357	MET	0	-0.010	-0.003	45.184	-0.001	-0.001	0.000	0.000	0.000	0.000
336	1	358	LEU	0	0.006	0.017	46.167	0.002	0.002	0.000	0.000	0.000	0.000
337	1	359	PRO	0	-0.017	-0.009	45.677	0.000	0.000	0.000	0.000	0.000	0.000
338	1	360	LEU	0	0.010	0.006	38.387	0.001	0.001	0.000	0.000	0.000	0.000
339	1	361	ILE	0	-0.033	-0.014	42.029	0.004	0.004	0.000	0.000	0.000	0.000
340	1	362	GLY	0	-0.014	-0.029	38.059	0.005	0.005	0.000	0.000	0.000	0.000
341	1	363	ASP	-1	-0.864	-0.913	33.286	-0.020	-0.020	0.000	0.000	0.000	0.000
342	1	364	GLY	0	0.031	-0.002	36.142	0.000	0.000	0.000	0.000	0.000	0.000
343	1	365	MET	0	-0.069	-0.019	29.953	-0.003	-0.003	0.000	0.000	0.000	0.000
344	1	366	ASN	0	0.044	0.002	29.308	-0.014	-0.014	0.000	0.000	0.000	0.000
345	1	367	ALA	0	-0.020	0.001	33.362	0.006	0.006	0.000	0.000	0.000	0.000
346	1	368	HIS	0	-0.025	0.011	30.185	-0.004	-0.004	0.000	0.000	0.000	0.000
347	1	369	SER	0	0.039	-0.016	34.268	0.002	0.002	0.000	0.000	0.000	0.000
348	1	370	ILE	0	0.004	0.000	37.764	0.003	0.003	0.000	0.000	0.000	0.000
349	1	371	HIS	0	0.014	-0.001	40.389	-0.003	-0.003	0.000	0.000	0.000	0.000
350	1	372	LEU	0	-0.028	0.017	36.587	0.003	0.003	0.000	0.000	0.000	0.000
351	1	373	GLY	0	0.081	0.028	40.041	-0.003	-0.003	0.000	0.000	0.000	0.000
352	1	374	TRP	0	-0.021	-0.023	39.890	0.000	0.000	0.000	0.000	0.000	0.000
353	1	375	ASP	-1	-0.791	-0.884	43.859	0.003	0.003	0.000	0.000	0.000	0.000
354	1	376	TRP	0	0.005	-0.032	44.676	-0.002	-0.002	0.000	0.000	0.000	0.000
355	1	377	SER	0	-0.013	-0.017	49.444	-0.001	-0.001	0.000	0.000	0.000	0.000
356	1	378	ILE	0	-0.073	-0.026	50.623	0.000	0.000	0.000	0.000	0.000	0.000
357	1	379	ALA	0	-0.066	-0.025	52.948	-0.001	-0.001	0.000	0.000	0.000	0.000
358	1	380	ASN	0	-0.031	-0.033	53.153	0.001	0.001	0.000	0.000	0.000	0.000
359	1	381	THR	0	0.006	0.007	48.457	-0.001	-0.001	0.000	0.000	0.000	0.000
360	1	382	GLY	0	-0.046	0.001	49.420	0.000	0.000	0.000	0.000	0.000	0.000
361	1	383	ILE	0	-0.014	-0.011	46.895	0.002	0.002	0.000	0.000	0.000	0.000
362	1	384	VAL	0	-0.045	-0.022	45.495	-0.001	-0.001	0.000	0.000	0.000	0.000
363	1	385	ASN	0	0.028	0.016	39.911	-0.006	-0.006	0.000	0.000	0.000	0.000
364	1	386	TYR	0	-0.015	-0.030	40.039	0.003	0.003	0.000	0.000	0.000	0.000
365	1	387	PRO	0	0.029	0.011	37.168	-0.003	-0.003	0.000	0.000	0.000	0.000
366	1	388	VAL	0	-0.053	-0.024	31.846	0.000	0.000	0.000	0.000	0.000	0.000
367	1	389	GLY	0	0.107	0.080	34.619	-0.008	-0.008	0.000	0.000	0.000	0.000
368	1	390	THR	0	-0.035	0.018	36.641	0.004	0.004	0.000	0.000	0.000	0.000
369	1	391	VAL	0	-0.007	-0.033	39.086	0.000	0.000	0.000	0.000	0.000	0.000
370	1	392	GLY	0	0.052	-0.007	41.779	-0.004	-0.004	0.000	0.000	0.000	0.000
371	1	393	ARG	1	0.785	0.881	43.568	0.017	0.017	0.000	0.000	0.000	0.000
372	1	394	LYS	1	0.967	0.959	47.273	0.026	0.026	0.000	0.000	0.000	0.000
373	1	395	GLU	-1	-0.886	-0.926	49.546	-0.024	-0.024	0.000	0.000	0.000	0.000
374	1	396	ASP	-1	-0.864	-0.916	48.549	-0.014	-0.014	0.000	0.000	0.000	0.000
375	1	397	LEU	0	0.052	0.033	48.279	-0.001	-0.001	0.000	0.000	0.000	0.000
376	1	398	ARG	1	0.898	0.939	50.708	0.018	0.018	0.000	0.000	0.000	0.000
377	1	399	VAL	0	0.003	0.035	52.476	0.000	0.000	0.000	0.000	0.000	0.000
378	1	400	GLY	0	0.007	-0.014	52.197	0.002	0.002	0.000	0.000	0.000	0.000
379	1	401	ALA	0	-0.018	-0.015	48.906	0.001	0.001	0.000	0.000	0.000	0.000
380	1	402	ILE	0	-0.004	-0.001	43.937	-0.003	-0.003	0.000	0.000	0.000	0.000
381	1	403	TRP	0	0.021	0.013	39.798	0.003	0.003	0.000	0.000	0.000	0.000
382	1	404	CYS	0	-0.030	0.000	38.601	-0.002	-0.002	0.000	0.000	0.000	0.000
383	1	405	ALA	0	0.036	0.017	36.242	0.001	0.001	0.000	0.000	0.000	0.000
384	1	406	THR	0	0.050	0.003	32.536	0.001	0.001	0.000	0.000	0.000	0.000
385	1	407	ALA	0	0.008	0.022	28.603	-0.007	-0.007	0.000	0.000	0.000	0.000
386	1	408	PHE	0	0.011	-0.003	24.223	-0.011	-0.011	0.000	0.000	0.000	0.000
387	1	409	SER	0	-0.117	-0.018	29.449	0.007	0.007	0.000	0.000	0.000	0.000
388	1	410	GLY	0	0.063	0.002	31.496	0.006	0.006	0.000	0.000	0.000	0.000
389	1	411	ALA	0	0.018	-0.021	32.203	0.001	0.001	0.000	0.000	0.000	0.000
390	1	412	PRO	0	-0.035	0.003	35.374	-0.003	-0.003	0.000	0.000	0.000	0.000
391	1	413	PHE	0	0.007	-0.015	35.699	-0.001	-0.001	0.000	0.000	0.000	0.000
392	1	414	TYR	0	0.012	0.006	30.811	-0.007	-0.007	0.000	0.000	0.000	0.000
393	1	415	THR	0	-0.023	-0.006	31.275	-0.009	-0.009	0.000	0.000	0.000	0.000
394	1	416	GLY	0	0.097	0.026	27.542	-0.012	-0.012	0.000	0.000	0.000	0.000
395	1	417	GLN	0	-0.045	0.013	25.184	-0.010	-0.010	0.000	0.000	0.000	0.000
396	1	418	TYR	0	-0.009	-0.016	27.220	0.018	0.018	0.000	0.000	0.000	0.000
397	1	419	GLY	0	0.020	0.025	30.828	-0.009	-0.009	0.000	0.000	0.000	0.000
398	1	420	HIS	0	-0.019	-0.020	33.434	-0.005	-0.005	0.000	0.000	0.000	0.000
399	1	421	THR	0	-0.030	-0.029	36.722	0.007	0.007	0.000	0.000	0.000	0.000
400	1	422	GLY	0	0.027	0.004	40.332	-0.005	-0.005	0.000	0.000	0.000	0.000
401	1	423	ILE	0	-0.016	0.000	43.861	0.004	0.004	0.000	0.000	0.000	0.000
402	1	424	ILE	0	-0.050	0.004	47.305	-0.003	-0.003	0.000	0.000	0.000	0.000
403	1	425	GLU	-1	-0.786	-0.893	49.299	-0.043	-0.043	0.000	0.000	0.000	0.000
404	1	426	SER	0	-0.034	-0.035	52.038	0.002	0.002	0.000	0.000	0.000	0.000
405	1	427	TRP	0	0.039	0.011	51.304	-0.002	-0.002	0.000	0.000	0.000	0.000
406	1	428	SER	0	0.009	0.019	52.464	0.002	0.002	0.000	0.000	0.000	0.000
407	1	429	ASP	-1	-0.961	-0.983	52.200	-0.037	-0.037	0.000	0.000	0.000	0.000
408	1	430	THR	0	-0.016	-0.015	50.764	-0.001	-0.001	0.000	0.000	0.000	0.000
409	1	431	THR	0	-0.002	0.001	48.542	-0.003	-0.003	0.000	0.000	0.000	0.000
410	1	432	VAL	0	0.003	0.000	46.322	0.004	0.004	0.000	0.000	0.000	0.000
411	1	433	THR	0	-0.015	-0.006	47.851	-0.005	-0.005	0.000	0.000	0.000	0.000
412	1	434	VAL	0	-0.023	0.003	44.185	0.004	0.004	0.000	0.000	0.000	0.000
413	1	435	LEU	0	0.011	0.011	47.449	-0.003	-0.003	0.000	0.000	0.000	0.000
414	1	436	GLU	-1	-0.782	-0.887	41.772	-0.066	-0.066	0.000	0.000	0.000	0.000
415	1	437	GLN	0	-0.004	-0.023	42.218	0.000	0.000	0.000	0.000	0.000	0.000
416	1	438	ASN	0	-0.007	-0.008	35.110	-0.004	-0.004	0.000	0.000	0.000	0.000
417	1	439	ILE	0	0.013	0.012	37.280	-0.004	-0.004	0.000	0.000	0.000	0.000
418	1	440	LEU	0	0.002	-0.008	32.878	0.001	0.001	0.000	0.000	0.000	0.000
419	1	441	GLY	0	0.010	0.028	36.073	-0.005	-0.005	0.000	0.000	0.000	0.000
420	1	442	SER	0	-0.073	0.006	37.862	0.007	0.007	0.000	0.000	0.000	0.000
421	1	443	PRO	0	-0.009	-0.033	41.115	-0.003	-0.003	0.000	0.000	0.000	0.000
422	1	444	VAL	0	-0.029	-0.010	43.978	-0.001	-0.001	0.000	0.000	0.000	0.000
423	1	445	ILE	0	0.012	0.006	43.018	0.002	0.002	0.000	0.000	0.000	0.000
424	1	446	ARG	1	0.825	0.891	46.482	0.052	0.052	0.000	0.000	0.000	0.000
425	1	447	SER	0	0.012	0.005	44.393	-0.003	-0.003	0.000	0.000	0.000	0.000
426	1	448	THR	0	-0.054	-0.028	46.410	0.004	0.004	0.000	0.000	0.000	0.000
427	1	449	TYR	0	0.045	0.022	40.898	-0.003	-0.003	0.000	0.000	0.000	0.000
428	1	450	ASP	-1	-0.793	-0.881	43.476	-0.058	-0.058	0.000	0.000	0.000	0.000
429	1	451	LEU	0	-0.019	-0.001	44.304	0.000	0.000	0.000	0.000	0.000	0.000
430	1	452	ASN	0	-0.040	-0.039	43.980	0.005	0.005	0.000	0.000	0.000	0.000
431	1	453	THR	0	-0.021	-0.037	39.110	-0.001	-0.001	0.000	0.000	0.000	0.000
432	1	454	PHE	0	-0.014	-0.011	39.880	-0.002	-0.002	0.000	0.000	0.000	0.000
433	1	455	LEU	0	-0.047	-0.022	41.065	0.001	0.001	0.000	0.000	0.000	0.000
434	1	456	SER	0	0.000	0.009	37.422	0.004	0.004	0.000	0.000	0.000	0.000
435	1	457	THR	0	-0.001	0.010	35.641	-0.003	-0.003	0.000	0.000	0.000	0.000
436	1	458	LEU	0	-0.046	-0.018	37.070	0.001	0.001	0.000	0.000	0.000	0.000
437	1	459	THR	0	0.043	0.027	35.326	0.000	0.000	0.000	0.000	0.000	0.000
438	1	460	GLY	0	0.034	0.022	38.715	0.006	0.006	0.000	0.000	0.000	0.000
439	1	461	LEU	0	-0.066	-0.018	41.993	-0.005	-0.005	0.000	0.000	0.000	0.000
440	1	462	ILE	0	0.010	0.008	43.567	0.004	0.004	0.000	0.000	0.000	0.000
441	1	463	THR	0	0.001	-0.017	47.655	-0.002	-0.002	0.000	0.000	0.000	0.000
442	1	464	PHE	0	-0.012	-0.004	50.058	0.003	0.003	0.000	0.000	0.000	0.000

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