FMO DATABASE

FMODB ID: GY561

Calculation Name: 1RZV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RZV

Chain ID: A

ChEMBL ID:

UniProt ID: P0A3F3

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptAll
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	477
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8666811.559075
FMO2-HF: Nuclear repulsion	8486971.452518
FMO2-HF: Total energy	-179840.106556
FMO2-MP2: Total energy	-180366.876862

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.
-21.645	-10.82	14.597	-8.057	-17.366	-0.064

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 : -0.043 / q_NPA : -0.012

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	VAL	0	0.022	0.008	3.135	-0.063	1.886	0.039	-0.697	-1.291	0.001
4	A	4	LEU	0	0.009	0.011	5.690	-0.180	-0.180	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.011	0.015	9.494	0.175	0.175	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.002	-0.008	10.968	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.029	-0.005	14.720	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.036	0.009	17.756	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.748	-0.837	20.198	0.071	0.071	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.026	0.029	15.319	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.005	0.030	19.366	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.008	-0.017	19.203	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.024	-0.003	19.848	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.016	-0.012	22.614	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.779	0.867	23.017	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.126	-0.080	25.128	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.008	-0.003	25.192	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.010	-0.001	23.185	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.008	0.020	18.900	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.042	0.020	18.877	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.798	-0.881	19.102	0.049	0.049	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.018	-0.002	15.237	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.014	-0.004	14.435	0.016	0.016	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.009	0.010	14.507	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.021	-0.019	15.327	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.017	-0.001	10.196	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.017	-0.020	9.266	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.021	0.023	9.441	-0.107	-0.107	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.020	-0.009	11.366	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.017	5.869	-0.099	-0.016	-0.001	-0.003	-0.079	0.000
31	A	31	GLU	-1	-0.903	-0.943	6.759	-0.742	-0.742	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.042	-0.015	7.935	-0.235	-0.235	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.086	-0.047	5.617	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.038	-0.004	4.574	-0.967	-0.747	-0.001	-0.054	-0.164	0.000
35	A	35	VAL	0	-0.029	-0.023	2.162	-9.119	-7.622	7.215	-2.988	-5.724	-0.032
36	A	36	ARG	1	0.868	0.931	3.394	1.796	2.121	0.013	0.245	-0.582	0.000
37	A	37	THR	0	0.012	-0.001	5.301	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.739	0.841	6.953	0.039	0.039	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.020	-0.017	10.162	0.093	0.093	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.024	0.003	12.899	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.003	-0.007	15.670	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.019	-0.011	18.988	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.029	0.021	22.734	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.070	-0.055	23.924	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.023	0.006	27.324	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.022	-0.010	27.871	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.015	0.003	22.354	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.769	0.861	24.996	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.030	-0.009	26.974	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.044	-0.011	25.611	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.015	0.001	22.440	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.011	-0.007	23.931	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.938	-0.976	23.912	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.007	-0.015	22.989	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.011	0.019	20.696	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.800	0.899	21.335	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.065	-0.029	17.339	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.008	-0.013	19.574	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.802	-0.878	21.647	0.062	0.062	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.002	0.007	19.399	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.017	-0.030	25.250	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.790	-0.892	27.528	0.090	0.090	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.023	0.006	23.026	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.024	0.007	26.987	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.027	-0.016	29.603	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.895	-0.931	29.790	0.063	0.063	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.877	0.914	29.309	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.052	-0.030	25.189	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.827	-0.913	25.171	0.072	0.072	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.071	-0.037	17.129	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.004	-0.001	21.434	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.812	-0.874	15.671	0.088	0.088	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.012	0.004	17.527	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.015	0.014	13.691	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.035	0.007	17.539	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.889	-0.949	18.135	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.849	0.920	15.647	0.054	0.054	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.008	0.017	13.679	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.726	-0.817	11.098	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.028	-0.025	12.747	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.012	-0.001	13.193	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.035	0.015	16.635	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.010	0.009	20.240	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.783	-0.891	21.833	0.059	0.059	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.053	0.025	25.407	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.000	-0.004	27.566	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.028	0.022	30.881	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.018	0.003	27.597	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.040	-0.038	24.420	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.838	-0.887	29.221	0.048	0.048	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.737	0.840	31.993	-0.065	-0.065	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.016	-0.028	33.116	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.018	0.012	32.867	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.003	0.009	31.584	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.016	0.015	26.316	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.011	-0.007	24.454	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.023	0.016	30.242	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.072	0.036	33.890	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.006	-0.016	36.338	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.041	-0.015	39.137	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.015	0.014	38.076	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.937	0.962	37.636	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.815	-0.900	32.161	0.070	0.070	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.023	-0.005	32.324	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.020	-0.021	34.069	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.774	-0.890	32.777	0.073	0.073	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.039	-0.042	30.068	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.023	0.026	28.658	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.857	0.934	28.057	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.791	0.880	27.776	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.020	0.000	23.538	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.022	0.024	23.141	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.015	0.010	23.577	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.006	0.003	19.218	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.026	0.006	19.150	0.017	0.017	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.034	-0.002	19.073	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.008	-0.007	19.953	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.013	0.003	15.389	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.033	0.014	15.042	0.020	0.020	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.827	0.905	16.377	-0.118	-0.118	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.017	0.005	12.596	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.026	0.004	11.822	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.032	-0.020	12.736	0.019	0.019	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.014	-0.011	13.571	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.061	-0.030	14.529	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.014	0.016	13.755	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.011	-0.007	14.665	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.030	-0.010	13.793	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	TRP	0	-0.042	-0.044	6.735	0.092	0.092	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.897	0.960	9.119	-0.299	-0.299	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.028	-0.004	6.936	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.793	-0.887	2.527	-3.592	-1.119	1.630	-2.059	-2.045	-0.021
133	A	133	MET	0	-0.052	-0.011	4.533	0.403	0.755	0.003	-0.062	-0.293	0.000
134	A	134	VAL	0	-0.022	-0.016	6.880	-0.275	-0.275	0.000	0.000	0.000	0.000
135	A	135	HIS	0	0.007	0.005	8.802	0.304	0.304	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.017	0.011	10.805	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.037	0.022	12.151	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.680	-0.838	16.914	0.132	0.132	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.002	-0.002	20.292	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.024	-0.017	21.850	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.053	0.028	17.108	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.016	0.007	18.498	0.025	0.025	0.000	0.000	0.000	0.000
143	A	143	MET	0	0.025	0.016	19.848	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.009	-0.007	15.211	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.004	-0.005	15.575	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.007	0.025	17.447	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.032	-0.065	20.035	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.060	-0.016	14.377	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.796	0.879	17.719	-0.246	-0.246	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.104	-0.095	20.087	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.026	0.006	19.776	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.970	-0.981	21.932	0.109	0.109	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.072	-0.036	16.932	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.008	0.007	16.802	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.833	-0.896	14.621	0.302	0.302	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.023	0.011	8.694	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.005	0.002	8.393	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.026	0.005	9.645	0.093	0.093	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.006	0.012	9.511	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.028	-0.008	11.866	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.014	0.003	13.825	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.003	0.001	15.872	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.042	-0.041	16.611	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.110	-0.069	21.256	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.062	0.038	24.608	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.003	0.006	25.828	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.072	-0.038	26.486	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.052	0.012	26.115	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.017	0.007	27.117	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.051	-0.033	28.281	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.036	-0.030	28.757	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.062	0.046	33.706	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.076	0.025	35.594	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.043	-0.019	36.013	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.002	-0.002	31.176	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.093	0.054	29.570	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.052	-0.020	32.513	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.814	0.889	33.287	-0.069	-0.069	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.047	0.034	27.789	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.015	0.011	27.778	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.050	0.034	24.523	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.028	0.012	27.053	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.019	-0.001	29.937	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.022	0.013	27.197	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.050	0.044	26.866	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.075	-0.040	28.448	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.037	0.019	30.905	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.029	-0.028	30.377	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.887	-0.914	26.816	0.116	0.116	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.039	0.030	25.692	0.014	0.014	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.028	-0.037	25.657	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.861	-0.916	28.109	0.080	0.080	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.006	-0.030	30.620	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.003	0.013	32.559	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.051	-0.030	35.796	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.809	-0.885	34.319	0.066	0.066	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.030	-0.019	29.593	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.006	-0.006	28.427	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.008	-0.014	24.495	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.007	0.008	21.666	0.016	0.016	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.809	0.928	23.149	-0.092	-0.092	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.058	0.011	24.343	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.025	0.028	20.142	0.010	0.010	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.028	-0.021	19.512	0.025	0.025	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.004	0.009	21.373	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.057	-0.049	19.818	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.012	0.008	15.137	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.004	0.008	12.522	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.009	0.016	11.922	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.016	-0.006	13.992	0.034	0.034	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.018	0.008	13.584	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.008	-0.004	15.866	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.003	0.000	17.195	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.012	-0.033	18.769	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.021	-0.007	18.187	0.013	0.013	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.020	-0.021	20.083	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.030	-0.012	22.181	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.008	-0.007	19.526	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.938	-0.960	21.578	0.038	0.038	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.803	-0.882	24.631	0.049	0.049	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.040	-0.004	21.462	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.014	0.000	23.485	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.067	-0.044	27.144	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.048	0.015	30.715	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.955	-0.981	32.998	0.044	0.044	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.052	-0.043	28.822	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.034	0.020	27.814	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.080	-0.038	28.803	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.040	0.034	31.300	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.035	-0.023	25.762	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.808	-0.899	27.265	0.081	0.081	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.012	0.000	27.709	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.028	-0.010	24.796	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.021	0.016	22.002	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.030	0.011	23.193	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.122	-0.068	25.063	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.812	0.873	17.918	-0.229	-0.229	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.051	0.033	19.894	0.018	0.018	0.000	0.000	0.000	0.000
239	A	239	HIS	0	-0.036	-0.012	19.487	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.047	-0.018	15.296	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.019	0.007	15.561	0.060	0.060	0.000	0.000	0.000	0.000
242	A	242	HIS	0	0.021	0.008	12.465	-0.038	-0.038	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.024	-0.005	15.644	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.083	-0.032	11.157	-0.039	-0.039	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.001	-0.006	15.498	0.012	0.012	0.000	0.000	0.000	0.000
246	A	246	ASN	0	0.027	0.015	16.774	0.028	0.028	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.043	0.031	17.287	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.091	-0.049	18.706	0.011	0.011	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.832	-0.919	20.384	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.047	-0.008	21.255	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.901	-0.930	22.026	-0.094	-0.094	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.043	-0.030	24.669	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.043	-0.016	25.500	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.068	0.022	27.067	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.017	0.014	28.712	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.038	-0.014	30.834	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.006	-0.010	29.782	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.789	-0.829	31.574	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	259	HIS	0	0.064	0.034	31.514	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.079	-0.035	32.654	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.040	-0.014	35.036	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	HIS	1	0.841	0.905	38.003	0.018	0.018	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.834	-0.912	40.146	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.010	0.011	34.809	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.100	-0.078	34.496	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.063	0.021	32.090	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.067	0.022	31.828	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.043	-0.021	33.763	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.037	-0.030	35.918	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.045	0.019	35.352	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.936	0.983	38.756	0.031	0.031	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.055	0.010	40.046	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.846	0.928	35.924	0.026	0.026	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.023	-0.006	40.598	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.018	0.005	43.806	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	ASN	0	0.027	-0.006	39.674	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.806	0.898	42.494	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.837	0.919	44.078	0.014	0.014	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.009	-0.002	44.025	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.025	-0.009	41.519	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.017	0.004	44.612	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.801	-0.892	48.032	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.052	-0.018	44.074	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.063	-0.053	42.469	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.889	0.957	48.035	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.059	-0.008	47.545	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.814	-0.902	51.877	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.881	-0.959	49.452	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.738	-0.822	50.707	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.019	0.000	49.410	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.082	-0.045	49.017	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	PRO	0	0.014	-0.005	44.800	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.009	0.018	43.430	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.016	-0.010	41.124	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	CYS	0	-0.028	-0.018	38.354	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.013	0.006	37.808	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.051	0.027	34.160	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.019	-0.014	34.043	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.961	0.982	33.028	-0.029	-0.029	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.022	0.020	35.736	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.022	-0.004	36.542	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	TRP	0	0.090	0.042	37.606	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	GLN	0	0.068	0.033	33.280	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.807	0.878	29.661	-0.042	-0.042	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.032	0.031	35.538	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.028	-0.030	37.991	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	ASP	-1	-0.751	-0.845	40.926	0.017	0.017	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.034	-0.017	40.012	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.003	-0.002	41.218	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.002	0.002	43.275	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.897	-0.946	46.494	0.006	0.006	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.028	-0.032	44.885	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.002	0.006	46.630	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.779	-0.860	48.296	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.790	-0.846	47.105	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	ILE	0	0.025	0.011	44.223	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.013	-0.002	48.359	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.073	-0.037	51.822	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.044	-0.025	47.937	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.004	0.008	51.311	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.020	-0.002	48.446	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ARG	1	0.804	0.896	47.650	0.011	0.011	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.037	-0.017	42.884	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.014	0.014	42.074	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.000	-0.004	41.020	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.013	0.005	37.585	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.007	0.003	38.052	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.021	0.008	38.214	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.098	-0.062	38.209	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.848	-0.912	39.813	0.023	0.023	0.000	0.000	0.000	0.000
331	A	331	VAL	0	0.061	0.021	42.631	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	ALA	0	0.005	0.012	45.970	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.021	-0.012	41.794	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.827	-0.922	42.661	0.016	0.016	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.007	0.004	45.764	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	ALA	0	0.000	0.000	47.611	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	LEU	0	-0.002	-0.006	43.028	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.006	0.002	47.692	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.006	0.011	50.189	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.022	-0.009	49.600	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.019	0.001	49.868	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.094	-0.047	51.815	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.872	0.910	52.860	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	344	HIS	1	0.767	0.851	52.315	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	HIS	0	0.117	0.060	53.671	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.045	0.044	54.460	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ARG	1	0.726	0.832	51.833	0.006	0.006	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.002	-0.006	48.122	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.025	0.025	47.829	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.045	-0.036	45.070	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	ALA	0	-0.026	-0.006	43.025	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.011	0.004	42.539	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	GLY	0	-0.014	-0.010	41.428	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	TYR	0	0.002	-0.006	35.506	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	ASN	0	0.035	0.008	37.297	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.724	-0.847	30.407	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	PRO	0	0.014	0.003	34.621	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	358	LEU	0	-0.003	0.010	36.659	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.043	-0.036	32.931	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	HIS	1	0.810	0.891	29.987	0.013	0.013	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.008	0.004	34.707	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	MET	0	-0.035	-0.027	37.721	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	GLN	0	0.075	0.041	32.177	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.015	0.017	35.654	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.013	-0.013	37.057	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	CYS	0	-0.063	-0.016	39.023	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.823	-0.882	38.796	-0.019	-0.019	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.010	-0.008	37.477	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.008	0.001	33.618	0.002	0.002	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.035	-0.012	36.030	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	ILE	0	0.013	-0.002	31.439	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	PRO	0	-0.044	-0.019	34.350	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	SER	0	-0.002	-0.008	31.878	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	ARG	1	0.807	0.865	34.177	-0.024	-0.024	0.000	0.000	0.000	0.000
375	A	375	PHE	0	0.060	0.039	27.828	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.829	-0.907	26.858	0.047	0.047	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.072	0.051	23.634	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	378	CYS	0	-0.031	0.012	21.722	0.008	0.008	0.000	0.000	0.000	0.000
379	A	379	GLY	0	-0.011	0.020	23.686	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	380	LEU	0	0.045	0.016	22.790	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	THR	0	0.013	-0.004	26.131	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	382	GLN	0	0.034	-0.004	25.375	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.004	0.011	22.361	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	384	TYR	0	0.028	-0.002	25.608	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.006	0.006	28.587	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.006	0.004	26.900	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.849	0.924	25.502	0.061	0.061	0.000	0.000	0.000	0.000
388	A	388	TYR	0	0.004	-0.035	28.224	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	389	GLY	0	-0.002	0.012	31.771	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	CYS	0	-0.094	-0.007	33.452	0.002	0.002	0.000	0.000	0.000	0.000
391	A	391	ILE	0	0.002	-0.018	33.497	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.008	0.019	30.664	0.004	0.004	0.000	0.000	0.000	0.000
393	A	393	VAL	0	-0.030	-0.023	33.636	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	394	VAL	0	-0.002	-0.009	30.679	0.002	0.002	0.000	0.000	0.000	0.000
395	A	395	ALA	0	0.019	0.017	33.999	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	396	ARG	1	0.778	0.862	30.947	0.006	0.006	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.040	-0.035	29.805	0.002	0.002	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.088	0.028	25.622	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	399	GLY	0	0.036	0.029	23.690	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.061	-0.009	24.496	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.027	-0.019	27.019	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	402	ASP	-1	-0.751	-0.835	22.332	0.028	0.028	0.000	0.000	0.000	0.000
403	A	403	THR	0	-0.060	-0.049	22.376	-0.010	-0.010	0.000	0.000	0.000	0.000
404	A	404	VAL	0	-0.023	-0.013	24.984	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	405	ILE	0	0.013	0.025	26.411	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.736	-0.852	29.814	-0.015	-0.015	0.000	0.000	0.000	0.000
407	A	407	ALA	0	0.063	0.036	33.250	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	408	ASN	0	-0.030	-0.018	33.528	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	HIS	0	0.059	0.013	37.265	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	410	ALA	0	0.053	0.031	35.134	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	411	ALA	0	0.013	0.030	33.137	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	412	LEU	0	-0.021	-0.013	34.269	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	413	ALA	0	-0.052	-0.024	37.385	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	414	SER	0	-0.053	-0.054	32.881	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	415	LYS	1	0.836	0.912	33.594	0.040	0.040	0.000	0.000	0.000	0.000
416	A	416	ALA	0	0.046	0.031	29.609	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	417	ALA	0	-0.026	-0.010	30.448	0.001	0.001	0.000	0.000	0.000	0.000
418	A	418	THR	0	0.007	-0.011	28.625	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	419	GLY	0	0.037	0.009	31.806	0.002	0.002	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.063	-0.019	33.592	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	421	GLN	0	0.016	0.025	29.003	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.038	-0.024	34.632	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	SER	0	0.043	0.014	34.784	0.003	0.003	0.000	0.000	0.000	0.000
424	A	424	PRO	0	0.043	0.018	36.995	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	425	VAL	0	0.009	0.012	35.053	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	426	THR	0	0.008	0.001	38.259	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	LEU	0	0.030	0.020	42.077	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	ASP	-1	-0.869	-0.944	44.631	0.003	0.003	0.000	0.000	0.000	0.000
429	A	429	GLY	0	-0.012	0.008	41.441	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	430	LEU	0	0.020	0.013	39.703	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.897	0.955	41.615	-0.006	-0.006	0.000	0.000	0.000	0.000
432	A	432	GLN	0	0.005	0.005	43.178	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	433	ALA	0	0.028	0.019	38.992	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	434	ILE	0	0.024	0.031	41.010	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	435	ARG	1	0.842	0.877	43.283	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	ARG	1	0.733	0.846	36.977	0.011	0.011	0.000	0.000	0.000	0.000
437	A	437	THR	0	-0.004	-0.017	40.022	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	438	VAL	0	0.012	0.003	41.930	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	439	ARG	1	0.864	0.926	45.171	0.010	0.010	0.000	0.000	0.000	0.000
440	A	440	TYR	0	-0.022	-0.019	39.343	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	TYR	0	-0.032	-0.029	42.980	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	442	HIS	0	0.001	0.000	44.167	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	443	ASP	-1	-0.817	-0.889	44.712	-0.028	-0.028	0.000	0.000	0.000	0.000
444	A	444	PRO	0	0.049	0.017	43.635	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	445	LYS	1	0.850	0.920	42.440	0.026	0.026	0.000	0.000	0.000	0.000
446	A	446	LEU	0	0.005	0.027	39.881	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	447	TRP	0	0.030	0.016	38.872	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	448	THR	0	-0.017	-0.030	38.013	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	449	GLN	0	-0.043	-0.016	36.449	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	450	MET	0	0.021	0.026	34.233	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	451	GLN	0	0.006	-0.002	33.071	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	452	LYS	1	0.898	0.949	32.631	0.042	0.042	0.000	0.000	0.000	0.000
453	A	453	LEU	0	-0.039	0.010	28.342	-0.007	-0.007	0.000	0.000	0.000	0.000
454	A	454	GLY	0	0.082	0.037	28.634	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	455	MET	0	-0.037	0.002	27.872	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	456	LYS	1	0.820	0.904	26.156	0.069	0.069	0.000	0.000	0.000	0.000
457	A	457	SER	0	-0.027	-0.020	24.042	-0.010	-0.010	0.000	0.000	0.000	0.000
458	A	458	ASP	-1	-0.795	-0.864	17.611	-0.147	-0.147	0.000	0.000	0.000	0.000
459	A	459	VAL	0	-0.011	-0.007	19.395	0.002	0.002	0.000	0.000	0.000	0.000
460	A	460	SER	0	0.002	-0.015	17.039	0.013	0.013	0.000	0.000	0.000	0.000
461	A	461	TRP	0	0.068	0.015	14.373	0.011	0.011	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.877	-0.932	12.630	-0.238	-0.238	0.000	0.000	0.000	0.000
463	A	463	LYS	1	0.827	0.916	11.927	0.147	0.147	0.000	0.000	0.000	0.000
464	A	464	SER	0	-0.009	-0.035	12.696	-0.020	-0.020	0.000	0.000	0.000	0.000
465	A	465	ALA	0	0.002	-0.001	9.643	0.091	0.091	0.000	0.000	0.000	0.000
466	A	466	GLY	0	0.037	0.034	8.035	0.197	0.197	0.000	0.000	0.000	0.000
467	A	467	LEU	0	-0.055	-0.027	7.894	-0.073	-0.073	0.000	0.000	0.000	0.000
468	A	468	TYR	0	0.022	0.002	7.967	-0.029	-0.029	0.000	0.000	0.000	0.000
469	A	469	ALA	0	0.064	0.038	3.974	0.323	0.671	0.010	-0.080	-0.279	0.000
470	A	470	ALA	0	-0.026	0.004	3.293	-2.337	-1.585	0.048	-0.324	-0.477	-0.003
471	A	471	LEU	0	0.009	0.006	5.602	-0.166	-0.166	0.000	0.000	0.000	0.000
472	A	472	TYR	0	-0.010	-0.056	3.029	-1.846	-1.363	2.758	-0.849	-2.392	0.005
473	A	473	SER	0	-0.019	-0.028	2.478	-3.620	-1.965	1.816	-1.258	-2.213	-0.014
474	A	474	GLN	0	-0.059	-0.025	3.151	0.820	0.604	0.073	0.351	-0.208	0.000
475	A	475	LEU	0	-0.013	-0.001	6.450	-0.004	-0.004	0.000	0.000	0.000	0.000
476	A	476	ILE	0	-0.011	-0.003	2.584	-1.580	-0.676	0.994	-0.279	-1.619	0.000
477	A	477	SER	0	-0.126	-0.050	6.804	-0.523	-0.523	0.000	0.000	0.000	0.000

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