FMO DATABASE

FMODB ID: NNJRQ

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	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	-7470547.111709
FMO2-HF: Nuclear repulsion	7300198.513616
FMO2-HF: Total energy	-170348.598094
FMO2-MP2: Total energy	-170842.496183

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.
-28.051	-23.354	19.303	-11.232	-12.767	-0.068

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 : -0.015 / q_NPA : -0.008

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	0.760	0.903	3.003	1.771	5.413	0.067	-1.814	-1.895	0.006
4	1	5	TYR	0	-0.058	-0.035	5.094	1.115	1.230	-0.001	-0.005	-0.109	0.000
5	1	6	THR	0	0.009	-0.027	7.936	-0.213	-0.213	0.000	0.000	0.000	0.000
6	1	7	GLN	0	0.014	-0.010	10.924	-0.340	-0.340	0.000	0.000	0.000	0.000
7	1	8	GLN	0	0.037	0.024	12.315	0.128	0.128	0.000	0.000	0.000	0.000
8	1	9	GLN	0	0.035	0.041	11.432	-0.026	-0.026	0.000	0.000	0.000	0.000
9	1	10	TYR	0	0.007	-0.021	4.698	-0.018	0.002	-0.001	-0.006	-0.013	0.000
10	1	11	GLU	-1	-0.848	-0.910	11.419	-0.732	-0.732	0.000	0.000	0.000	0.000
11	1	12	LYS	1	0.869	0.920	15.054	0.668	0.668	0.000	0.000	0.000	0.000
12	1	13	TYR	0	-0.006	0.009	11.071	0.117	0.117	0.000	0.000	0.000	0.000
13	1	14	LEU	0	-0.023	-0.011	12.293	0.087	0.087	0.000	0.000	0.000	0.000
14	1	15	ALA	0	0.023	0.014	15.781	0.072	0.072	0.000	0.000	0.000	0.000
15	1	16	GLN	0	-0.057	-0.013	18.215	0.063	0.063	0.000	0.000	0.000	0.000
16	1	17	PRO	0	0.015	0.008	19.900	0.011	0.011	0.000	0.000	0.000	0.000
17	1	18	ALA	0	-0.006	-0.022	21.161	0.002	0.002	0.000	0.000	0.000	0.000
18	1	19	ASN	0	0.024	0.007	23.301	0.005	0.005	0.000	0.000	0.000	0.000
19	1	20	ASN	0	0.035	0.010	21.241	0.040	0.040	0.000	0.000	0.000	0.000
20	1	21	THR	0	0.019	0.038	22.604	-0.016	-0.016	0.000	0.000	0.000	0.000
21	1	22	PHE	0	0.021	0.006	18.004	0.011	0.011	0.000	0.000	0.000	0.000
22	1	23	GLY	0	-0.016	0.008	23.296	0.003	0.003	0.000	0.000	0.000	0.000
23	1	24	LEU	0	-0.028	-0.011	21.737	0.015	0.015	0.000	0.000	0.000	0.000
24	1	25	SER	0	-0.032	-0.019	25.491	0.008	0.008	0.000	0.000	0.000	0.000
25	1	26	PRO	0	-0.001	0.000	27.617	0.009	0.009	0.000	0.000	0.000	0.000
26	1	27	GLN	0	0.052	0.013	28.314	0.005	0.005	0.000	0.000	0.000	0.000
27	1	28	GLN	0	0.060	0.023	25.460	0.014	0.014	0.000	0.000	0.000	0.000
28	1	29	VAL	0	0.041	0.035	21.845	0.008	0.008	0.000	0.000	0.000	0.000
29	1	30	ALA	0	0.004	0.004	23.542	0.015	0.015	0.000	0.000	0.000	0.000
30	1	31	ASP	-1	-0.909	-0.981	25.908	0.037	0.037	0.000	0.000	0.000	0.000
31	1	32	TRP	0	-0.045	-0.011	20.277	0.035	0.035	0.000	0.000	0.000	0.000
32	1	33	PHE	0	0.002	0.000	21.252	0.030	0.030	0.000	0.000	0.000	0.000
33	1	34	MET	0	-0.030	-0.002	22.477	0.025	0.025	0.000	0.000	0.000	0.000
34	1	35	GLY	0	-0.022	-0.015	22.997	0.019	0.019	0.000	0.000	0.000	0.000
35	1	36	GLN	0	-0.007	-0.017	16.464	0.063	0.063	0.000	0.000	0.000	0.000
36	1	37	ALA	0	-0.113	-0.042	18.153	0.042	0.042	0.000	0.000	0.000	0.000
37	1	38	GLY	0	0.069	0.050	17.615	0.020	0.020	0.000	0.000	0.000	0.000
38	1	39	ALA	0	0.090	0.035	18.546	0.002	0.002	0.000	0.000	0.000	0.000
39	1	40	ARG	1	0.889	0.959	21.676	-0.202	-0.202	0.000	0.000	0.000	0.000
40	1	41	PRO	0	0.008	0.001	21.697	-0.021	-0.021	0.000	0.000	0.000	0.000
41	1	42	VAL	0	0.034	0.012	22.924	-0.014	-0.014	0.000	0.000	0.000	0.000
42	1	43	ILE	0	-0.052	-0.008	24.945	-0.017	-0.017	0.000	0.000	0.000	0.000
43	1	44	ASN	0	-0.074	-0.049	27.559	-0.001	-0.001	0.000	0.000	0.000	0.000
44	1	45	SER	0	-0.005	0.011	28.406	-0.011	-0.011	0.000	0.000	0.000	0.000
45	1	46	TYR	0	0.022	-0.005	27.382	0.000	0.000	0.000	0.000	0.000	0.000
46	1	47	GLY	0	0.005	0.013	31.697	-0.005	-0.005	0.000	0.000	0.000	0.000
47	1	48	VAL	0	0.038	0.031	29.202	-0.010	-0.010	0.000	0.000	0.000	0.000
48	1	49	ASN	0	-0.032	-0.029	32.334	0.005	0.005	0.000	0.000	0.000	0.000
49	1	50	ALA	0	0.014	-0.006	30.376	-0.006	-0.006	0.000	0.000	0.000	0.000
50	1	51	SER	0	0.087	0.046	30.321	-0.004	-0.004	0.000	0.000	0.000	0.000
51	1	52	ASN	0	-0.016	0.001	31.255	-0.005	-0.005	0.000	0.000	0.000	0.000
52	1	53	LEU	0	0.011	0.011	33.385	-0.006	-0.006	0.000	0.000	0.000	0.000
53	1	54	VAL	0	0.054	0.024	27.552	-0.004	-0.004	0.000	0.000	0.000	0.000
54	1	55	SER	0	-0.052	-0.032	30.673	-0.012	-0.012	0.000	0.000	0.000	0.000
55	1	56	THR	0	-0.076	-0.032	32.893	-0.006	-0.006	0.000	0.000	0.000	0.000
56	1	57	TYR	0	0.015	-0.003	29.244	-0.003	-0.003	0.000	0.000	0.000	0.000
57	1	58	ILE	0	0.036	0.016	27.282	-0.006	-0.006	0.000	0.000	0.000	0.000
58	1	59	PRO	0	-0.035	-0.027	29.913	-0.010	-0.010	0.000	0.000	0.000	0.000
59	1	60	LYS	1	0.837	0.915	31.542	0.022	0.022	0.000	0.000	0.000	0.000
60	1	61	MET	0	0.019	0.014	25.562	-0.009	-0.009	0.000	0.000	0.000	0.000
61	1	62	GLN	0	-0.082	-0.042	29.058	-0.008	-0.008	0.000	0.000	0.000	0.000
62	1	63	GLU	-1	-0.909	-0.932	30.830	-0.046	-0.046	0.000	0.000	0.000	0.000
63	1	64	TYR	0	-0.022	-0.021	29.687	-0.005	-0.005	0.000	0.000	0.000	0.000
64	1	65	GLY	0	-0.024	0.004	29.559	-0.010	-0.010	0.000	0.000	0.000	0.000
65	1	66	VAL	0	0.026	0.018	23.685	-0.019	-0.019	0.000	0.000	0.000	0.000
66	1	67	SER	0	-0.049	-0.048	22.045	0.019	0.019	0.000	0.000	0.000	0.000
67	1	68	TYR	0	0.080	0.009	23.133	0.004	0.004	0.000	0.000	0.000	0.000
68	1	69	THR	0	-0.037	-0.025	19.222	0.024	0.024	0.000	0.000	0.000	0.000
69	1	70	LEU	0	-0.001	-0.007	16.722	0.015	0.015	0.000	0.000	0.000	0.000
70	1	71	PHE	0	0.067	0.044	18.391	0.004	0.004	0.000	0.000	0.000	0.000
71	1	72	LEU	0	-0.013	0.000	20.341	0.027	0.027	0.000	0.000	0.000	0.000
72	1	73	MET	0	-0.029	-0.010	13.787	0.043	0.043	0.000	0.000	0.000	0.000
73	1	74	TYR	0	-0.021	-0.027	13.729	0.013	0.013	0.000	0.000	0.000	0.000
74	1	75	THR	0	-0.013	-0.010	16.604	0.038	0.038	0.000	0.000	0.000	0.000
75	1	76	VAL	0	-0.080	-0.034	15.232	0.034	0.034	0.000	0.000	0.000	0.000
76	1	77	PHE	0	-0.060	-0.021	10.033	0.076	0.076	0.000	0.000	0.000	0.000
77	1	78	GLU	-1	-0.852	-0.910	13.749	0.269	0.269	0.000	0.000	0.000	0.000
78	1	79	GLY	0	0.089	0.036	16.381	-0.059	-0.059	0.000	0.000	0.000	0.000
79	1	80	GLY	0	-0.027	-0.050	19.928	0.041	0.041	0.000	0.000	0.000	0.000
80	1	81	GLY	0	-0.040	-0.007	22.243	-0.004	-0.004	0.000	0.000	0.000	0.000
81	1	82	ALA	0	-0.110	-0.089	23.514	0.023	0.023	0.000	0.000	0.000	0.000
82	1	83	GLY	0	0.102	0.063	24.970	-0.004	-0.004	0.000	0.000	0.000	0.000
83	1	84	ASN	0	-0.012	0.032	24.560	0.010	0.010	0.000	0.000	0.000	0.000
84	1	85	TRP	0	-0.063	-0.032	23.803	-0.010	-0.010	0.000	0.000	0.000	0.000
85	1	86	ILE	0	-0.002	0.008	18.838	0.013	0.013	0.000	0.000	0.000	0.000
86	1	87	ASN	0	-0.036	-0.012	18.242	0.010	0.010	0.000	0.000	0.000	0.000
87	1	88	HIS	0	0.003	0.001	21.199	0.000	0.000	0.000	0.000	0.000	0.000
88	1	89	TYR	0	-0.041	-0.042	24.350	0.025	0.025	0.000	0.000	0.000	0.000
89	1	90	MET	0	-0.045	0.011	26.983	0.011	0.011	0.000	0.000	0.000	0.000
90	1	91	TYR	0	-0.046	-0.029	29.525	0.003	0.003	0.000	0.000	0.000	0.000
91	1	92	ASP	-1	-0.777	-0.877	31.323	0.041	0.041	0.000	0.000	0.000	0.000
92	1	93	THR	0	0.035	-0.013	33.386	0.003	0.003	0.000	0.000	0.000	0.000
93	1	94	GLY	0	-0.002	-0.018	34.906	0.001	0.001	0.000	0.000	0.000	0.000
94	1	95	SER	0	-0.027	0.017	34.734	0.002	0.002	0.000	0.000	0.000	0.000
95	1	96	ASN	0	-0.054	-0.061	35.253	0.005	0.005	0.000	0.000	0.000	0.000
96	1	97	GLY	0	0.095	0.037	31.244	-0.001	-0.001	0.000	0.000	0.000	0.000
97	1	98	LEU	0	-0.037	-0.025	30.942	-0.003	-0.003	0.000	0.000	0.000	0.000
98	1	99	GLU	-1	-0.855	-0.893	32.972	0.004	0.004	0.000	0.000	0.000	0.000
99	1	100	CYS	0	-0.003	-0.011	29.433	-0.002	-0.002	0.000	0.000	0.000	0.000
100	1	101	LEU	0	-0.073	-0.013	26.843	-0.002	-0.002	0.000	0.000	0.000	0.000
101	1	102	GLU	-1	-0.790	-0.876	28.620	-0.035	-0.035	0.000	0.000	0.000	0.000
102	1	103	HIS	0	0.038	0.018	30.241	-0.015	-0.015	0.000	0.000	0.000	0.000
103	1	104	ASP	-1	-0.818	-0.927	24.156	0.008	0.008	0.000	0.000	0.000	0.000
104	1	105	LEU	0	-0.087	-0.047	26.009	-0.019	-0.019	0.000	0.000	0.000	0.000
105	1	106	GLN	0	-0.009	-0.021	27.730	-0.012	-0.012	0.000	0.000	0.000	0.000
106	1	107	TYR	0	0.012	0.022	21.140	-0.005	-0.005	0.000	0.000	0.000	0.000
107	1	108	ILE	0	-0.006	-0.008	22.728	-0.016	-0.016	0.000	0.000	0.000	0.000
108	1	109	HIS	0	-0.057	-0.044	25.312	-0.019	-0.019	0.000	0.000	0.000	0.000
109	1	110	GLY	0	-0.022	0.004	28.407	-0.007	-0.007	0.000	0.000	0.000	0.000
110	1	111	VAL	0	-0.026	-0.022	22.020	-0.002	-0.002	0.000	0.000	0.000	0.000
111	1	112	TRP	0	-0.011	-0.022	23.895	-0.022	-0.022	0.000	0.000	0.000	0.000
112	1	113	GLU	-1	-0.791	-0.871	24.879	-0.145	-0.145	0.000	0.000	0.000	0.000
113	1	114	THR	0	-0.063	-0.018	26.591	0.003	0.003	0.000	0.000	0.000	0.000
114	1	115	TYR	0	-0.025	-0.003	23.153	-0.007	-0.007	0.000	0.000	0.000	0.000
115	1	116	PHE	0	0.006	-0.021	21.726	0.031	0.031	0.000	0.000	0.000	0.000
116	1	117	PRO	0	-0.018	0.000	21.724	-0.030	-0.030	0.000	0.000	0.000	0.000
117	1	118	PRO	0	-0.003	-0.014	16.857	-0.003	-0.003	0.000	0.000	0.000	0.000
118	1	119	ALA	0	0.011	0.008	13.646	0.005	0.005	0.000	0.000	0.000	0.000
119	1	120	LEU	0	-0.033	0.003	12.190	0.012	0.012	0.000	0.000	0.000	0.000
120	1	121	SER	0	-0.036	-0.046	12.188	0.042	0.042	0.000	0.000	0.000	0.000
121	1	122	ALA	0	0.053	0.021	14.074	-0.008	-0.008	0.000	0.000	0.000	0.000
122	1	123	PRO	0	-0.035	-0.017	15.930	0.016	0.016	0.000	0.000	0.000	0.000
123	1	124	GLU	-1	-0.942	-0.972	16.297	0.210	0.210	0.000	0.000	0.000	0.000
124	1	125	CYS	0	-0.059	-0.029	16.805	0.011	0.011	0.000	0.000	0.000	0.000
125	1	126	TYR	0	-0.014	-0.028	14.702	0.002	0.002	0.000	0.000	0.000	0.000
126	1	127	PRO	0	0.054	0.047	14.470	-0.021	-0.021	0.000	0.000	0.000	0.000
127	1	128	ALA	0	0.012	0.013	11.105	-0.003	-0.003	0.000	0.000	0.000	0.000
128	1	129	THR	0	-0.039	-0.021	13.008	0.019	0.019	0.000	0.000	0.000	0.000
129	1	130	GLU	-1	-0.833	-0.930	12.845	-0.703	-0.703	0.000	0.000	0.000	0.000
130	1	131	ASP	-1	-1.031	-1.044	11.161	-1.153	-1.153	0.000	0.000	0.000	0.000
131	1	132	ASN	0	-0.022	0.045	14.646	0.012	0.012	0.000	0.000	0.000	0.000
132	1	133	ALA	0	0.046	-0.018	17.388	0.062	0.062	0.000	0.000	0.000	0.000
133	1	134	GLY	0	0.013	0.048	17.207	-0.067	-0.067	0.000	0.000	0.000	0.000
134	1	135	ALA	0	-0.011	-0.053	16.825	0.042	0.042	0.000	0.000	0.000	0.000
135	1	136	LEU	0	0.028	0.031	13.630	-0.005	-0.005	0.000	0.000	0.000	0.000
136	1	137	ASP	-1	-0.741	-0.860	16.728	-0.307	-0.307	0.000	0.000	0.000	0.000
137	1	138	ARG	1	0.754	0.867	20.105	0.401	0.401	0.000	0.000	0.000	0.000
138	1	139	PHE	0	0.000	-0.009	15.933	0.011	0.011	0.000	0.000	0.000	0.000
139	1	140	TYR	0	0.016	-0.002	18.720	0.013	0.013	0.000	0.000	0.000	0.000
140	1	141	GLN	0	0.001	-0.001	20.279	0.037	0.037	0.000	0.000	0.000	0.000
141	1	142	SER	0	-0.073	-0.025	22.131	0.020	0.020	0.000	0.000	0.000	0.000
142	1	143	LEU	0	-0.086	-0.020	18.362	0.006	0.006	0.000	0.000	0.000	0.000
143	1	144	PRO	0	-0.026	-0.010	22.948	0.020	0.020	0.000	0.000	0.000	0.000
144	1	145	GLY	0	0.055	0.011	26.366	0.011	0.011	0.000	0.000	0.000	0.000
145	1	146	ARG	1	0.820	0.917	24.870	0.121	0.121	0.000	0.000	0.000	0.000
146	1	147	THR	0	-0.099	-0.085	21.045	-0.009	-0.009	0.000	0.000	0.000	0.000
147	1	148	TRP	0	0.001	-0.026	14.379	0.036	0.036	0.000	0.000	0.000	0.000
148	1	149	GLY	0	0.056	0.012	16.620	-0.011	-0.011	0.000	0.000	0.000	0.000
149	1	150	ASP	-1	-0.821	-0.881	17.671	-0.351	-0.351	0.000	0.000	0.000	0.000
150	1	151	VAL	0	-0.039	0.001	19.247	0.032	0.032	0.000	0.000	0.000	0.000
151	1	152	MET	0	-0.044	-0.020	12.720	0.030	0.030	0.000	0.000	0.000	0.000
152	1	153	ILE	0	-0.011	-0.002	14.620	0.007	0.007	0.000	0.000	0.000	0.000
153	1	154	PRO	0	0.010	0.016	15.425	-0.022	-0.022	0.000	0.000	0.000	0.000
154	1	155	SER	0	0.020	0.025	16.482	0.047	0.047	0.000	0.000	0.000	0.000
155	1	156	THR	0	-0.028	-0.019	10.798	0.069	0.069	0.000	0.000	0.000	0.000
156	1	157	MET	0	0.013	0.018	12.116	-0.162	-0.162	0.000	0.000	0.000	0.000
157	1	158	ALA	0	-0.016	-0.013	7.235	-0.144	-0.144	0.000	0.000	0.000	0.000
158	1	159	GLY	0	0.030	0.012	6.570	-0.450	-0.450	0.000	0.000	0.000	0.000
159	1	160	ASN	0	0.024	-0.010	7.697	-0.666	-0.666	0.000	0.000	0.000	0.000
160	1	161	ALA	0	0.023	0.020	8.117	-0.136	-0.136	0.000	0.000	0.000	0.000
161	1	162	TRP	0	-0.003	-0.006	2.367	-6.499	-5.367	6.255	-2.561	-4.825	-0.022
162	1	163	VAL	0	-0.069	-0.027	5.330	-0.804	-0.806	-0.001	-0.004	0.007	0.000
163	1	164	TRP	0	0.050	0.012	8.138	0.098	0.098	0.000	0.000	0.000	0.000
164	1	165	ALA	0	0.052	0.039	9.033	0.238	0.238	0.000	0.000	0.000	0.000
165	1	166	TYR	0	0.002	0.015	3.478	0.107	0.395	0.011	-0.052	-0.247	0.000
166	1	167	ASN	0	0.015	-0.005	6.891	0.227	0.227	0.000	0.000	0.000	0.000
167	1	168	TYR	0	0.029	0.023	9.571	0.229	0.229	0.000	0.000	0.000	0.000
168	1	169	CYS	0	-0.016	-0.001	5.115	0.312	0.312	0.000	0.000	0.000	0.000
169	1	170	VAL	0	-0.028	-0.014	5.052	0.461	0.461	0.000	0.000	0.000	0.000
170	1	171	ASN	0	-0.098	-0.047	6.951	0.358	0.358	0.000	0.000	0.000	0.000
171	1	172	ASN	0	-0.081	-0.036	9.580	0.141	0.141	0.000	0.000	0.000	0.000
172	1	173	GLN	0	-0.047	0.014	5.593	0.971	0.971	0.000	0.000	0.000	0.000
173	1	174	GLY	0	-0.014	-0.021	9.439	0.063	0.063	0.000	0.000	0.000	0.000
174	1	175	ALA	0	0.003	-0.031	11.309	0.165	0.165	0.000	0.000	0.000	0.000
175	1	176	ALA	0	0.018	0.006	13.343	0.007	0.007	0.000	0.000	0.000	0.000
176	1	177	PRO	0	0.019	0.016	15.819	-0.020	-0.020	0.000	0.000	0.000	0.000
177	1	178	LEU	0	-0.016	0.007	12.085	-0.041	-0.041	0.000	0.000	0.000	0.000
178	1	179	VAL	0	0.008	0.011	6.425	0.035	0.035	0.000	0.000	0.000	0.000
179	1	180	TYR	0	0.057	0.029	9.206	0.252	0.252	0.000	0.000	0.000	0.000
180	1	181	PHE	0	-0.012	0.003	6.179	0.472	0.472	0.000	0.000	0.000	0.000
181	1	182	GLY	0	0.068	0.031	3.678	0.351	0.577	0.002	-0.040	-0.188	0.000
182	1	183	ASN	0	-0.006	-0.028	2.406	-3.040	-0.215	1.141	-1.713	-2.253	0.007
183	1	184	PRO	0	0.050	0.025	3.989	0.432	0.624	0.001	-0.042	-0.151	0.000
184	1	185	TYR	0	0.038	-0.001	6.703	0.058	0.058	0.000	0.000	0.000	0.000
185	1	186	ASP	-1	-0.769	-0.870	1.751	-22.628	-26.485	11.830	-4.990	-2.983	-0.059
186	1	187	SER	0	0.039	0.024	4.885	0.458	0.574	-0.001	-0.005	-0.110	0.000
187	1	188	GLN	0	0.005	0.010	7.191	0.072	0.072	0.000	0.000	0.000	0.000
188	1	189	ILE	0	-0.035	-0.016	7.926	0.057	0.057	0.000	0.000	0.000	0.000
189	1	190	ASP	-1	-0.813	-0.892	6.662	-0.472	-0.472	0.000	0.000	0.000	0.000
190	1	191	SER	0	0.003	-0.012	9.593	0.117	0.117	0.000	0.000	0.000	0.000
191	1	192	LEU	0	-0.027	-0.009	12.346	0.021	0.021	0.000	0.000	0.000	0.000
192	1	193	LEU	0	-0.023	-0.011	11.187	0.016	0.016	0.000	0.000	0.000	0.000
193	1	194	ALA	0	-0.055	-0.016	14.032	0.035	0.035	0.000	0.000	0.000	0.000
194	1	195	MET	0	-0.043	-0.024	15.715	0.028	0.028	0.000	0.000	0.000	0.000
195	1	196	GLY	0	-0.034	-0.005	17.720	0.010	0.010	0.000	0.000	0.000	0.000
196	1	197	ALA	0	-0.023	-0.012	17.819	0.001	0.001	0.000	0.000	0.000	0.000
197	1	198	ASP	-1	-0.786	-0.868	16.697	-0.522	-0.522	0.000	0.000	0.000	0.000
198	1	199	PRO	0	-0.004	-0.010	13.475	0.027	0.027	0.000	0.000	0.000	0.000
199	1	200	PHE	0	0.012	-0.007	10.945	-0.035	-0.035	0.000	0.000	0.000	0.000
200	1	201	THR	0	-0.077	-0.085	16.355	0.021	0.021	0.000	0.000	0.000	0.000
201	1	202	GLY	0	0.001	0.008	19.523	0.038	0.038	0.000	0.000	0.000	0.000
202	1	203	GLY	0	0.019	0.009	19.936	0.032	0.032	0.000	0.000	0.000	0.000
203	1	204	SER	0	-0.025	-0.025	20.700	0.007	0.007	0.000	0.000	0.000	0.000
204	1	205	ILE	0	-0.090	-0.098	22.507	0.025	0.025	0.000	0.000	0.000	0.000
205	1	206	THR	0	0.235	0.350	24.438	0.026	0.026	0.000	0.000	0.000	0.000
206	1	207	GLY	0	-0.268	-0.258	24.841	0.002	0.002	0.000	0.000	0.000	0.000
207	1	208	ASP	-1	-0.805	-0.923	24.511	-0.270	-0.270	0.000	0.000	0.000	0.000
208	1	209	GLY	0	-0.012	-0.017	26.266	0.019	0.019	0.000	0.000	0.000	0.000
209	1	210	LYS	1	0.831	0.909	27.247	0.230	0.230	0.000	0.000	0.000	0.000
210	1	211	ASN	0	0.033	0.016	30.520	-0.009	-0.009	0.000	0.000	0.000	0.000
211	1	212	PRO	0	0.104	0.134	28.624	-0.008	-0.008	0.000	0.000	0.000	0.000
212	1	213	SER	0	-0.150	-0.121	29.765	0.003	0.003	0.000	0.000	0.000	0.000
213	1	214	VAL	0	-0.011	-0.015	28.964	-0.012	-0.012	0.000	0.000	0.000	0.000
214	1	215	GLY	0	0.036	0.030	28.544	0.012	0.012	0.000	0.000	0.000	0.000
215	1	216	THR	0	-0.059	-0.031	29.613	0.004	0.004	0.000	0.000	0.000	0.000
216	1	217	GLY	0	0.050	0.029	31.547	0.003	0.003	0.000	0.000	0.000	0.000
217	1	218	ASN	0	-0.054	-0.057	31.463	-0.004	-0.004	0.000	0.000	0.000	0.000
218	1	219	ALA	0	0.031	0.039	31.386	0.005	0.005	0.000	0.000	0.000	0.000
219	1	220	THR	0	-0.025	-0.006	33.385	-0.004	-0.004	0.000	0.000	0.000	0.000
220	1	221	VAL	0	-0.040	-0.027	35.364	0.002	0.002	0.000	0.000	0.000	0.000
221	1	222	SER	0	0.028	-0.004	35.060	0.002	0.002	0.000	0.000	0.000	0.000
222	1	223	ALA	0	-0.022	0.000	36.152	0.001	0.001	0.000	0.000	0.000	0.000
223	1	224	SER	0	-0.058	0.004	34.092	0.003	0.003	0.000	0.000	0.000	0.000
224	1	225	SER	0	0.028	-0.036	32.737	-0.006	-0.006	0.000	0.000	0.000	0.000
225	1	226	GLU	-1	-0.980	-0.958	34.340	0.064	0.064	0.000	0.000	0.000	0.000
226	1	227	ALA	0	0.000	-0.017	36.178	0.008	0.008	0.000	0.000	0.000	0.000
227	1	228	ASN	0	0.039	0.010	31.910	-0.013	-0.013	0.000	0.000	0.000	0.000
228	1	229	ARG	1	0.935	0.961	33.525	-0.101	-0.101	0.000	0.000	0.000	0.000
229	1	230	GLU	-1	-0.839	-0.902	37.996	0.046	0.046	0.000	0.000	0.000	0.000
230	1	231	LYS	1	0.905	0.953	35.352	-0.047	-0.047	0.000	0.000	0.000	0.000
231	1	232	LEU	0	0.030	0.018	35.691	-0.002	-0.002	0.000	0.000	0.000	0.000
232	1	233	LYS	1	0.868	0.928	39.323	-0.056	-0.056	0.000	0.000	0.000	0.000
233	1	234	LYS	1	0.902	0.963	42.802	-0.039	-0.039	0.000	0.000	0.000	0.000
234	1	235	ALA	0	0.087	0.059	40.921	-0.002	-0.002	0.000	0.000	0.000	0.000
235	1	236	LEU	0	0.005	0.002	40.248	-0.001	-0.001	0.000	0.000	0.000	0.000
236	1	237	THR	0	-0.067	-0.056	43.929	-0.001	-0.001	0.000	0.000	0.000	0.000
237	1	238	ASP	-1	-0.882	-0.954	46.519	0.030	0.030	0.000	0.000	0.000	0.000
238	1	239	LEU	0	0.005	0.031	43.178	-0.002	-0.002	0.000	0.000	0.000	0.000
239	1	240	PHE	0	-0.025	-0.026	45.002	0.000	0.000	0.000	0.000	0.000	0.000
240	1	241	ASN	0	-0.067	-0.034	49.552	-0.003	-0.003	0.000	0.000	0.000	0.000
241	1	242	ASN	0	-0.010	-0.019	49.723	-0.004	-0.004	0.000	0.000	0.000	0.000
242	1	243	ASN	0	-0.051	-0.014	49.145	-0.001	-0.001	0.000	0.000	0.000	0.000
243	1	244	LEU	0	-0.005	0.003	52.027	0.002	0.002	0.000	0.000	0.000	0.000
244	1	245	GLU	-1	-0.874	-0.942	53.761	0.028	0.028	0.000	0.000	0.000	0.000
245	1	246	HIS	0	-0.030	-0.006	53.703	-0.001	-0.001	0.000	0.000	0.000	0.000
246	1	247	LEU	0	-0.070	-0.016	52.096	0.001	0.001	0.000	0.000	0.000	0.000
247	1	248	SER	0	0.003	0.001	56.486	0.000	0.000	0.000	0.000	0.000	0.000
248	1	249	GLY	0	-0.025	-0.019	59.483	0.001	0.001	0.000	0.000	0.000	0.000
249	1	250	GLU	-1	-0.797	-0.904	56.555	0.043	0.043	0.000	0.000	0.000	0.000
250	1	251	PHE	0	-0.020	-0.004	58.447	0.000	0.000	0.000	0.000	0.000	0.000
251	1	252	TYR	0	-0.030	-0.026	53.856	0.002	0.002	0.000	0.000	0.000	0.000
252	1	253	GLY	0	0.052	0.015	53.547	0.002	0.002	0.000	0.000	0.000	0.000
253	1	254	ASN	0	0.007	-0.004	53.866	0.001	0.001	0.000	0.000	0.000	0.000
254	1	255	GLN	0	-0.078	-0.047	53.241	0.002	0.002	0.000	0.000	0.000	0.000
255	1	256	VAL	0	-0.007	0.000	48.492	0.002	0.002	0.000	0.000	0.000	0.000
256	1	257	LEU	0	0.001	0.021	49.747	0.001	0.001	0.000	0.000	0.000	0.000
257	1	258	ASN	0	-0.117	-0.055	51.542	-0.001	-0.001	0.000	0.000	0.000	0.000
258	1	259	ALA	0	0.027	0.013	48.081	0.001	0.001	0.000	0.000	0.000	0.000
259	1	260	MET	0	-0.031	-0.004	43.851	0.004	0.004	0.000	0.000	0.000	0.000
260	1	261	LYS	1	0.898	0.943	48.695	-0.050	-0.050	0.000	0.000	0.000	0.000
261	1	262	TYR	0	-0.010	0.015	48.660	-0.001	-0.001	0.000	0.000	0.000	0.000
262	1	263	GLY	0	0.005	0.004	45.303	0.000	0.000	0.000	0.000	0.000	0.000
263	1	264	THR	0	0.020	-0.020	41.575	0.002	0.002	0.000	0.000	0.000	0.000
264	1	265	ILE	0	0.007	0.011	37.686	-0.001	-0.001	0.000	0.000	0.000	0.000
265	1	266	LEU	0	-0.013	-0.003	35.814	-0.001	-0.001	0.000	0.000	0.000	0.000
266	1	267	LYS	1	0.884	0.906	30.250	-0.139	-0.139	0.000	0.000	0.000	0.000
267	1	268	CYS	0	-0.056	-0.039	29.713	-0.010	-0.010	0.000	0.000	0.000	0.000
268	1	269	ASP	-1	-0.761	-0.856	26.594	0.162	0.162	0.000	0.000	0.000	0.000
269	1	270	LEU	0	-0.038	-0.010	27.514	-0.002	-0.002	0.000	0.000	0.000	0.000
270	1	271	THR	0	0.006	-0.013	24.704	-0.006	-0.006	0.000	0.000	0.000	0.000
271	1	272	ASP	-1	-0.808	-0.894	28.116	0.056	0.056	0.000	0.000	0.000	0.000
272	1	273	ASP	-1	-0.818	-0.885	24.384	0.087	0.087	0.000	0.000	0.000	0.000
273	1	274	GLY	0	0.012	0.009	27.617	-0.003	-0.003	0.000	0.000	0.000	0.000
274	1	275	LEU	0	-0.065	-0.046	28.647	-0.001	-0.001	0.000	0.000	0.000	0.000
275	1	276	ASN	0	0.019	0.002	30.853	0.000	0.000	0.000	0.000	0.000	0.000
276	1	277	ALA	0	0.050	0.043	29.370	-0.006	-0.006	0.000	0.000	0.000	0.000
277	1	278	ILE	0	-0.017	-0.012	31.532	-0.001	-0.001	0.000	0.000	0.000	0.000
278	1	279	LEU	0	-0.037	-0.042	34.228	-0.004	-0.004	0.000	0.000	0.000	0.000
279	1	280	GLN	0	-0.054	-0.024	31.438	-0.009	-0.009	0.000	0.000	0.000	0.000
280	1	281	LEU	0	-0.002	0.014	33.636	-0.002	-0.002	0.000	0.000	0.000	0.000
281	1	282	ILE	0	-0.040	-0.021	36.730	-0.001	-0.001	0.000	0.000	0.000	0.000
282	1	283	ALA	0	-0.007	-0.006	39.414	-0.003	-0.003	0.000	0.000	0.000	0.000
283	1	284	ASP	-1	-0.946	-0.983	37.531	0.033	0.033	0.000	0.000	0.000	0.000
284	1	285	VAL	0	0.003	0.015	40.769	-0.001	-0.001	0.000	0.000	0.000	0.000
285	1	286	ASN	0	-0.051	-0.042	43.187	0.000	0.000	0.000	0.000	0.000	0.000
286	1	287	LEU	0	-0.071	0.000	44.016	-0.003	-0.003	0.000	0.000	0.000	0.000
287	1	288	GLN	0	-0.031	-0.006	42.641	-0.004	-0.004	0.000	0.000	0.000	0.000
288	1	310	SER	0	0.034	0.008	58.335	0.000	0.000	0.000	0.000	0.000	0.000
289	1	311	ASP	-1	-0.911	-0.968	59.346	-0.009	-0.009	0.000	0.000	0.000	0.000
290	1	312	ARG	1	0.865	0.935	56.740	0.003	0.003	0.000	0.000	0.000	0.000
291	1	313	VAL	0	0.012	0.007	54.749	-0.001	-0.001	0.000	0.000	0.000	0.000
292	1	314	ALA	0	0.017	-0.003	57.457	-0.002	-0.002	0.000	0.000	0.000	0.000
293	1	315	ALA	0	-0.021	0.001	60.289	-0.001	-0.001	0.000	0.000	0.000	0.000
294	1	316	ASN	0	0.006	-0.003	56.555	-0.001	-0.001	0.000	0.000	0.000	0.000
295	1	317	LEU	0	0.011	0.012	55.881	-0.002	-0.002	0.000	0.000	0.000	0.000
296	1	318	ALA	0	0.024	0.009	56.949	-0.002	-0.002	0.000	0.000	0.000	0.000
297	1	319	ASN	0	-0.061	-0.037	57.387	-0.002	-0.002	0.000	0.000	0.000	0.000
298	1	320	ALA	0	0.042	0.018	53.028	-0.001	-0.001	0.000	0.000	0.000	0.000
299	1	321	GLN	0	-0.012	-0.027	53.453	-0.001	-0.001	0.000	0.000	0.000	0.000
300	1	322	ALA	0	-0.031	-0.002	55.083	-0.002	-0.002	0.000	0.000	0.000	0.000
301	1	323	GLN	0	-0.021	-0.025	51.732	-0.003	-0.003	0.000	0.000	0.000	0.000
302	1	324	VAL	0	-0.006	0.007	49.855	-0.002	-0.002	0.000	0.000	0.000	0.000
303	1	325	GLY	0	-0.042	-0.016	49.273	0.001	0.001	0.000	0.000	0.000	0.000
304	1	326	LYS	1	0.834	0.927	49.399	0.036	0.036	0.000	0.000	0.000	0.000
305	1	327	TYR	0	0.033	0.010	42.090	0.001	0.001	0.000	0.000	0.000	0.000
306	1	328	ILE	0	-0.038	-0.024	46.447	0.002	0.002	0.000	0.000	0.000	0.000
307	1	329	GLY	0	-0.018	-0.016	43.855	0.002	0.002	0.000	0.000	0.000	0.000
308	1	330	ASP	-1	-0.829	-0.879	40.793	-0.033	-0.033	0.000	0.000	0.000	0.000
309	1	331	GLY	0	-0.013	-0.001	40.370	-0.003	-0.003	0.000	0.000	0.000	0.000
310	1	332	GLN	0	0.115	0.087	37.014	-0.009	-0.009	0.000	0.000	0.000	0.000
311	1	333	CYS	0	-0.013	-0.003	37.030	0.004	0.004	0.000	0.000	0.000	0.000
312	1	334	TYR	0	0.083	0.011	34.234	0.004	0.004	0.000	0.000	0.000	0.000
313	1	335	ALA	0	-0.030	-0.010	41.076	0.004	0.004	0.000	0.000	0.000	0.000
314	1	336	TRP	0	-0.033	-0.027	43.801	0.003	0.003	0.000	0.000	0.000	0.000
315	1	337	VAL	0	0.014	0.010	43.073	0.002	0.002	0.000	0.000	0.000	0.000
316	1	338	GLY	0	-0.006	-0.007	45.037	0.003	0.003	0.000	0.000	0.000	0.000
317	1	339	TRP	0	0.021	-0.002	46.550	0.002	0.002	0.000	0.000	0.000	0.000
318	1	340	TRP	0	-0.001	-0.009	49.027	0.001	0.001	0.000	0.000	0.000	0.000
319	1	341	SER	0	0.015	-0.009	48.689	0.001	0.001	0.000	0.000	0.000	0.000
320	1	342	ALA	0	-0.011	0.012	50.526	0.002	0.002	0.000	0.000	0.000	0.000
321	1	343	ARG	1	0.737	0.851	51.733	0.017	0.017	0.000	0.000	0.000	0.000
322	1	344	VAL	0	-0.038	0.000	53.946	0.001	0.001	0.000	0.000	0.000	0.000
323	1	345	CYS	0	-0.144	-0.079	51.988	0.002	0.002	0.000	0.000	0.000	0.000
324	1	346	GLY	0	0.036	0.022	53.954	0.002	0.002	0.000	0.000	0.000	0.000
325	1	347	TYR	0	-0.030	-0.029	49.831	0.000	0.000	0.000	0.000	0.000	0.000
326	1	348	SER	0	0.002	-0.018	47.185	-0.002	-0.002	0.000	0.000	0.000	0.000
327	1	349	ILE	0	-0.003	0.012	41.410	0.002	0.002	0.000	0.000	0.000	0.000
328	1	350	SER	0	-0.010	-0.029	41.593	0.003	0.003	0.000	0.000	0.000	0.000
329	1	351	TYR	0	0.070	0.008	40.709	0.001	0.001	0.000	0.000	0.000	0.000
330	1	352	SER	0	-0.059	-0.047	41.964	0.002	0.002	0.000	0.000	0.000	0.000
331	1	353	THR	0	-0.075	-0.010	44.936	0.000	0.000	0.000	0.000	0.000	0.000
332	1	354	GLY	0	0.016	0.014	47.446	0.000	0.000	0.000	0.000	0.000	0.000
333	1	355	ASP	-1	-0.806	-0.858	49.219	-0.015	-0.015	0.000	0.000	0.000	0.000
334	1	356	PRO	0	-0.021	-0.003	49.680	0.001	0.001	0.000	0.000	0.000	0.000
335	1	357	MET	0	-0.011	-0.006	45.301	-0.001	-0.001	0.000	0.000	0.000	0.000
336	1	358	LEU	0	0.014	0.021	46.123	0.002	0.002	0.000	0.000	0.000	0.000
337	1	359	PRO	0	-0.027	-0.013	45.681	0.001	0.001	0.000	0.000	0.000	0.000
338	1	360	LEU	0	0.006	0.006	38.385	0.001	0.001	0.000	0.000	0.000	0.000
339	1	361	ILE	0	-0.028	-0.007	41.557	0.004	0.004	0.000	0.000	0.000	0.000
340	1	362	GLY	0	-0.012	-0.028	38.066	0.005	0.005	0.000	0.000	0.000	0.000
341	1	363	ASP	-1	-0.839	-0.874	33.467	0.010	0.010	0.000	0.000	0.000	0.000
342	1	364	GLY	0	0.042	0.009	36.126	-0.001	-0.001	0.000	0.000	0.000	0.000
343	1	365	MET	0	-0.066	-0.039	30.263	-0.004	-0.004	0.000	0.000	0.000	0.000
344	1	366	ASN	0	-0.013	-0.038	30.156	-0.016	-0.016	0.000	0.000	0.000	0.000
345	1	367	ALA	0	-0.010	0.007	33.367	0.004	0.004	0.000	0.000	0.000	0.000
346	1	368	HIS	0	-0.005	0.023	30.347	-0.006	-0.006	0.000	0.000	0.000	0.000
347	1	369	SER	0	0.037	-0.010	34.271	0.003	0.003	0.000	0.000	0.000	0.000
348	1	370	ILE	0	0.000	-0.003	37.767	0.003	0.003	0.000	0.000	0.000	0.000
349	1	371	HIS	0	0.033	0.002	40.327	-0.003	-0.003	0.000	0.000	0.000	0.000
350	1	372	LEU	0	-0.040	0.014	36.716	0.002	0.002	0.000	0.000	0.000	0.000
351	1	373	GLY	0	0.080	0.026	40.043	-0.003	-0.003	0.000	0.000	0.000	0.000
352	1	374	TRP	0	-0.032	-0.027	39.619	-0.001	-0.001	0.000	0.000	0.000	0.000
353	1	375	ASP	-1	-0.780	-0.879	43.862	0.015	0.015	0.000	0.000	0.000	0.000
354	1	376	TRP	0	-0.005	-0.029	44.764	-0.002	-0.002	0.000	0.000	0.000	0.000
355	1	377	SER	0	-0.009	-0.024	49.447	-0.002	-0.002	0.000	0.000	0.000	0.000
356	1	378	ILE	0	-0.080	-0.031	50.583	0.000	0.000	0.000	0.000	0.000	0.000
357	1	379	ALA	0	-0.057	-0.026	52.938	-0.001	-0.001	0.000	0.000	0.000	0.000
358	1	380	ASN	0	-0.008	0.001	53.188	0.000	0.000	0.000	0.000	0.000	0.000
359	1	381	THR	0	0.028	0.015	48.420	-0.001	-0.001	0.000	0.000	0.000	0.000
360	1	382	GLY	0	-0.032	0.003	49.428	0.000	0.000	0.000	0.000	0.000	0.000
361	1	383	ILE	0	-0.027	-0.022	46.908	0.002	0.002	0.000	0.000	0.000	0.000
362	1	384	VAL	0	-0.029	-0.014	45.497	-0.001	-0.001	0.000	0.000	0.000	0.000
363	1	385	ASN	0	0.040	0.025	39.877	-0.005	-0.005	0.000	0.000	0.000	0.000
364	1	386	TYR	0	-0.050	-0.046	40.023	0.003	0.003	0.000	0.000	0.000	0.000
365	1	387	PRO	0	0.036	0.017	37.169	-0.002	-0.002	0.000	0.000	0.000	0.000
366	1	388	VAL	0	-0.042	-0.041	31.630	-0.001	-0.001	0.000	0.000	0.000	0.000
367	1	389	GLY	0	0.100	0.088	34.620	-0.008	-0.008	0.000	0.000	0.000	0.000
368	1	390	THR	0	-0.061	-0.004	36.728	0.003	0.003	0.000	0.000	0.000	0.000
369	1	391	VAL	0	-0.020	-0.029	39.145	0.001	0.001	0.000	0.000	0.000	0.000
370	1	392	GLY	0	0.098	0.022	41.810	-0.004	-0.004	0.000	0.000	0.000	0.000
371	1	393	ARG	1	0.788	0.868	43.571	0.007	0.007	0.000	0.000	0.000	0.000
372	1	394	LYS	1	0.963	0.958	47.275	0.019	0.019	0.000	0.000	0.000	0.000
373	1	395	GLU	-1	-0.877	-0.921	49.549	-0.016	-0.016	0.000	0.000	0.000	0.000
374	1	396	ASP	-1	-0.870	-0.896	48.792	-0.004	-0.004	0.000	0.000	0.000	0.000
375	1	397	LEU	0	0.035	0.027	47.850	0.000	0.000	0.000	0.000	0.000	0.000
376	1	398	ARG	1	0.879	0.923	50.712	0.009	0.009	0.000	0.000	0.000	0.000
377	1	399	VAL	0	-0.003	0.035	52.480	0.000	0.000	0.000	0.000	0.000	0.000
378	1	400	GLY	0	0.004	-0.012	52.182	0.001	0.001	0.000	0.000	0.000	0.000
379	1	401	ALA	0	-0.013	-0.011	48.904	0.001	0.001	0.000	0.000	0.000	0.000
380	1	402	ILE	0	0.000	-0.001	43.968	-0.003	-0.003	0.000	0.000	0.000	0.000
381	1	403	TRP	0	0.017	0.009	39.665	0.003	0.003	0.000	0.000	0.000	0.000
382	1	404	CYS	0	-0.037	-0.001	38.683	-0.001	-0.001	0.000	0.000	0.000	0.000
383	1	405	ALA	0	0.034	0.014	36.312	0.000	0.000	0.000	0.000	0.000	0.000
384	1	406	THR	0	0.056	0.005	32.578	0.003	0.003	0.000	0.000	0.000	0.000
385	1	407	ALA	0	0.008	0.024	28.605	-0.007	-0.007	0.000	0.000	0.000	0.000
386	1	408	PHE	0	0.009	-0.002	24.189	-0.009	-0.009	0.000	0.000	0.000	0.000
387	1	409	SER	0	-0.109	-0.052	29.453	0.006	0.006	0.000	0.000	0.000	0.000
388	1	410	GLY	0	0.047	0.022	31.453	0.005	0.005	0.000	0.000	0.000	0.000
389	1	411	ALA	0	0.020	-0.022	32.208	0.001	0.001	0.000	0.000	0.000	0.000
390	1	412	PRO	0	-0.027	0.011	35.397	-0.003	-0.003	0.000	0.000	0.000	0.000
391	1	413	PHE	0	0.004	-0.016	35.749	-0.002	-0.002	0.000	0.000	0.000	0.000
392	1	414	TYR	0	-0.027	-0.020	30.623	-0.003	-0.003	0.000	0.000	0.000	0.000
393	1	415	THR	0	-0.016	0.005	31.282	-0.008	-0.008	0.000	0.000	0.000	0.000
394	1	416	GLY	0	0.085	0.020	27.536	-0.010	-0.010	0.000	0.000	0.000	0.000
395	1	417	GLN	0	-0.053	0.010	24.845	-0.008	-0.008	0.000	0.000	0.000	0.000
396	1	418	TYR	0	0.002	-0.011	27.225	0.017	0.017	0.000	0.000	0.000	0.000
397	1	419	GLY	0	0.019	0.023	30.833	-0.009	-0.009	0.000	0.000	0.000	0.000
398	1	420	HIS	0	-0.021	-0.022	33.439	-0.002	-0.002	0.000	0.000	0.000	0.000
399	1	421	THR	0	-0.032	-0.032	36.727	0.006	0.006	0.000	0.000	0.000	0.000
400	1	422	GLY	0	0.032	0.004	40.337	-0.004	-0.004	0.000	0.000	0.000	0.000
401	1	423	ILE	0	-0.029	-0.001	43.867	0.004	0.004	0.000	0.000	0.000	0.000
402	1	424	ILE	0	-0.013	0.012	47.180	-0.003	-0.003	0.000	0.000	0.000	0.000
403	1	425	GLU	-1	-0.757	-0.844	49.304	-0.033	-0.033	0.000	0.000	0.000	0.000
404	1	426	SER	0	-0.029	-0.034	52.043	0.002	0.002	0.000	0.000	0.000	0.000
405	1	427	TRP	0	0.032	0.008	51.335	-0.001	-0.001	0.000	0.000	0.000	0.000
406	1	428	SER	0	0.002	0.014	52.471	0.001	0.001	0.000	0.000	0.000	0.000
407	1	429	ASP	-1	-0.952	-0.980	52.205	-0.030	-0.030	0.000	0.000	0.000	0.000
408	1	430	THR	0	-0.015	-0.012	50.841	-0.001	-0.001	0.000	0.000	0.000	0.000
409	1	431	THR	0	-0.005	0.000	48.719	-0.003	-0.003	0.000	0.000	0.000	0.000
410	1	432	VAL	0	0.010	0.000	46.311	0.004	0.004	0.000	0.000	0.000	0.000
411	1	433	THR	0	-0.019	-0.005	47.857	-0.004	-0.004	0.000	0.000	0.000	0.000
412	1	434	VAL	0	-0.023	-0.001	44.344	0.004	0.004	0.000	0.000	0.000	0.000
413	1	435	LEU	0	0.011	0.012	47.456	-0.003	-0.003	0.000	0.000	0.000	0.000
414	1	436	GLU	-1	-0.712	-0.852	41.700	-0.050	-0.050	0.000	0.000	0.000	0.000
415	1	437	GLN	0	-0.007	-0.023	42.018	-0.001	-0.001	0.000	0.000	0.000	0.000
416	1	438	ASN	0	-0.026	-0.016	35.159	-0.006	-0.006	0.000	0.000	0.000	0.000
417	1	439	ILE	0	0.012	0.023	37.288	-0.002	-0.002	0.000	0.000	0.000	0.000
418	1	440	LEU	0	-0.003	-0.014	33.118	0.000	0.000	0.000	0.000	0.000	0.000
419	1	441	GLY	0	0.016	0.030	36.082	-0.005	-0.005	0.000	0.000	0.000	0.000
420	1	442	SER	0	-0.097	-0.036	37.872	0.006	0.006	0.000	0.000	0.000	0.000
421	1	443	PRO	0	-0.018	-0.014	41.124	-0.003	-0.003	0.000	0.000	0.000	0.000
422	1	444	VAL	0	-0.015	-0.003	43.986	-0.001	-0.001	0.000	0.000	0.000	0.000
423	1	445	ILE	0	0.024	0.013	43.053	0.001	0.001	0.000	0.000	0.000	0.000
424	1	446	ARG	1	0.804	0.863	46.490	0.041	0.041	0.000	0.000	0.000	0.000
425	1	447	SER	0	-0.014	-0.019	44.125	-0.003	-0.003	0.000	0.000	0.000	0.000
426	1	448	THR	0	-0.051	-0.021	46.417	0.003	0.003	0.000	0.000	0.000	0.000
427	1	449	TYR	0	0.000	-0.004	41.214	-0.005	-0.005	0.000	0.000	0.000	0.000
428	1	450	ASP	-1	-0.752	-0.857	43.647	-0.047	-0.047	0.000	0.000	0.000	0.000
429	1	451	LEU	0	-0.019	0.004	44.309	0.001	0.001	0.000	0.000	0.000	0.000
430	1	452	ASN	0	-0.073	-0.058	44.192	0.005	0.005	0.000	0.000	0.000	0.000
431	1	453	THR	0	0.001	-0.034	39.085	0.000	0.000	0.000	0.000	0.000	0.000
432	1	454	PHE	0	-0.039	-0.021	39.885	-0.001	-0.001	0.000	0.000	0.000	0.000
433	1	455	LEU	0	-0.038	-0.022	41.069	0.002	0.002	0.000	0.000	0.000	0.000
434	1	456	SER	0	0.022	0.018	37.406	0.003	0.003	0.000	0.000	0.000	0.000
435	1	457	THR	0	-0.015	0.000	35.939	-0.001	-0.001	0.000	0.000	0.000	0.000
436	1	458	LEU	0	-0.050	-0.016	37.074	0.002	0.002	0.000	0.000	0.000	0.000
437	1	459	THR	0	0.025	0.019	35.375	0.000	0.000	0.000	0.000	0.000	0.000
438	1	460	GLY	0	0.048	0.028	38.717	0.006	0.006	0.000	0.000	0.000	0.000
439	1	461	LEU	0	-0.065	-0.019	41.995	-0.005	-0.005	0.000	0.000	0.000	0.000
440	1	462	ILE	0	0.008	0.008	43.553	0.003	0.003	0.000	0.000	0.000	0.000
441	1	463	THR	0	0.003	-0.014	47.658	-0.002	-0.002	0.000	0.000	0.000	0.000
442	1	464	PHE	0	-0.014	-0.004	50.050	0.002	0.002	0.000	0.000	0.000	0.000

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