FMO DATABASE

FMODB ID: V5QR1

Calculation Name: 5XEI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XEI

Chain ID: A

ChEMBL ID:

UniProt ID: F8AFS8

Base Structure: X-ray

Registration Date: 2023-06-21

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	521
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8409018.948493
FMO2-HF: Nuclear repulsion	8204002.106546
FMO2-HF: Total energy	-205016.841947
FMO2-MP2: Total energy	-205620.037522

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.
-12.9	-7.384	17.21	-7.319	-15.406	-0.046

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 : -0.015 / q_NPA : 0.009

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	TYR	0	-0.027	-0.017	3.580	-0.403	1.387	0.025	-1.005	-0.809	0.003
4	A	4	ILE	0	-0.046	-0.015	6.364	0.417	0.417	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.807	-0.882	9.889	-1.257	-1.257	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.789	0.876	12.597	0.829	0.829	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.017	0.029	14.548	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.824	-0.890	16.607	-0.429	-0.429	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.019	0.014	20.101	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.865	0.909	22.913	0.262	0.262	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.037	0.019	26.519	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.005	0.010	22.767	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.815	0.886	25.576	0.198	0.198	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.021	0.006	27.915	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.025	-0.021	24.444	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.068	0.032	28.311	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.087	-0.077	29.837	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.789	0.885	30.539	0.187	0.187	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.869	0.934	22.350	0.394	0.394	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	0.004	23.465	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.007	-0.016	20.281	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.002	0.003	18.093	0.037	0.037	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.041	0.030	16.688	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.045	0.021	12.793	0.110	0.110	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.025	-0.012	13.506	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.892	0.950	6.635	2.163	2.163	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.096	0.068	8.547	-0.212	-0.212	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.011	-0.010	10.887	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.039	-0.021	13.546	0.014	0.014	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.006	0.012	15.730	0.015	0.015	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.035	-0.020	17.696	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.021	0.005	20.803	0.026	0.026	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.056	0.010	24.383	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.044	0.033	27.738	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.010	-0.007	29.441	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.026	0.008	30.611	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.050	-0.020	28.141	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.071	0.036	27.606	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.848	0.934	23.579	0.173	0.173	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.050	-0.004	22.309	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.080	-0.037	22.210	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.013	-0.007	18.038	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.073	0.037	17.787	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.790	-0.871	18.227	-0.250	-0.250	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.035	-0.016	19.525	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.055	0.028	13.248	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.040	0.022	15.537	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.009	-0.031	17.106	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.056	-0.029	14.934	0.027	0.027	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.024	0.030	11.100	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.031	0.031	14.564	0.031	0.031	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.037	0.029	17.562	0.047	0.047	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.012	-0.019	19.046	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.037	0.016	19.591	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.002	-0.009	22.718	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.952	0.970	25.102	0.103	0.103	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.014	-0.003	21.115	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.039	0.010	21.172	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.831	0.882	23.374	0.204	0.204	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.013	0.000	26.720	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.056	-0.039	29.045	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.945	0.970	30.580	0.117	0.117	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.044	0.016	26.305	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.004	-0.006	28.217	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.858	-0.905	30.736	-0.130	-0.130	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.013	0.001	24.248	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.044	-0.015	27.680	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.059	-0.005	30.204	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.050	0.008	31.762	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.002	0.008	35.055	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.034	-0.023	36.331	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.857	0.910	38.387	0.114	0.114	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.019	0.017	39.606	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.790	-0.864	34.363	-0.188	-0.188	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.016	0.021	37.696	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.063	0.026	36.229	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.003	0.030	31.696	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.855	0.905	33.577	0.145	0.145	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.016	-0.011	28.282	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.033	0.048	26.268	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.833	-0.913	23.750	-0.281	-0.281	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.003	0.003	18.430	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.032	-0.018	18.102	0.015	0.015	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.020	0.010	11.701	0.035	0.035	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.053	-0.048	13.396	0.068	0.068	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.037	0.012	7.394	0.039	0.039	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.002	0.003	7.787	-0.195	-0.195	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.002	-0.020	6.385	-1.034	-1.034	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.810	-0.889	6.858	-1.472	-1.472	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.861	-0.943	2.408	-7.312	-5.486	3.225	-2.385	-2.665	-0.031
91	A	91	ARG	1	0.695	0.817	5.307	1.596	1.712	-0.001	-0.002	-0.112	0.000
92	A	92	GLY	0	0.037	0.035	3.474	0.440	0.803	0.018	-0.108	-0.273	0.000
93	A	93	PHE	0	-0.040	-0.037	4.365	-0.469	-0.253	-0.001	-0.008	-0.206	0.000
94	A	94	PRO	0	0.025	0.027	6.689	0.083	0.083	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.064	-0.060	9.510	0.050	0.050	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.886	-0.928	11.434	-0.383	-0.383	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.886	-0.935	12.265	-0.485	-0.485	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.792	-0.872	10.812	-0.963	-0.963	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.898	-0.952	10.909	-1.013	-1.013	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.000	0.012	9.648	0.192	0.192	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.031	-0.015	11.927	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.050	0.027	11.465	0.097	0.097	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.843	0.914	15.298	0.344	0.344	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.821	0.906	18.779	0.302	0.302	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.816	0.894	20.800	0.235	0.235	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.008	0.002	24.576	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.043	0.026	27.058	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.042	0.006	30.885	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.802	-0.879	33.559	-0.125	-0.125	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.011	0.002	30.339	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.841	0.907	28.668	0.129	0.129	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.003	-0.014	23.905	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.064	-0.023	24.576	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.106	0.034	18.324	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.070	-0.043	19.459	0.044	0.044	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.092	0.049	14.736	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.014	-0.006	15.022	0.022	0.022	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.009	0.005	17.770	0.042	0.042	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.944	0.972	20.372	0.264	0.264	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.794	0.886	20.708	0.195	0.195	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.071	0.049	19.013	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.096	-0.096	20.850	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.871	0.913	18.854	0.183	0.183	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.000	0.001	17.568	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.673	-0.796	15.904	-0.209	-0.209	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.057	-0.023	14.065	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.000	-0.003	12.707	-0.066	-0.066	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.882	-0.927	11.793	-0.231	-0.231	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.034	0.023	9.428	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.045	-0.038	8.178	-0.149	-0.149	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.011	-0.019	7.097	-0.180	-0.180	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.036	-0.009	6.811	0.034	0.034	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.005	0.016	3.410	-0.152	0.168	0.015	-0.057	-0.279	0.000
134	A	134	MET	0	-0.036	-0.025	2.337	-1.805	-3.706	9.123	-2.062	-5.160	-0.008
135	A	135	ILE	0	-0.018	-0.016	4.567	-0.156	-0.015	-0.001	-0.010	-0.130	0.000
136	A	136	SER	0	-0.070	-0.035	6.177	0.227	0.227	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.052	0.044	6.553	0.076	0.076	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.856	-0.944	9.329	0.099	0.099	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.055	-0.024	11.760	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.014	0.008	8.355	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.014	-0.017	8.566	0.120	0.120	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.070	-0.037	11.020	-0.101	-0.101	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.014	0.017	13.753	0.053	0.053	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.001	0.000	16.910	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.010	-0.013	19.888	0.029	0.029	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.026	-0.008	23.644	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.801	-0.905	19.331	-0.141	-0.141	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.016	0.009	20.177	0.021	0.021	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.039	-0.031	21.930	0.021	0.021	0.000	0.000	0.000	0.000
150	A	150	LYN	0	-0.016	0.015	21.906	0.011	0.011	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.053	0.023	18.090	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.017	21.423	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.921	0.943	24.756	0.025	0.025	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.040	0.021	18.818	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.001	-0.037	24.287	0.014	0.014	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.024	-0.011	23.782	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.047	0.025	23.252	0.018	0.018	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.854	-0.859	21.097	0.055	0.055	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.816	0.901	19.274	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.805	0.898	18.249	-0.210	-0.210	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.033	0.013	16.716	0.065	0.065	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.044	0.031	11.916	0.054	0.054	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.029	-0.022	12.476	0.102	0.102	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.790	-0.874	14.158	0.433	0.433	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.925	-0.965	9.875	0.216	0.216	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.029	-0.019	7.982	0.223	0.223	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.051	-0.040	10.215	0.311	0.311	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.004	0.003	10.795	0.171	0.171	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.050	-0.021	11.451	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.057	0.029	12.718	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.930	-0.964	11.553	0.927	0.927	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.094	-0.069	15.090	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.817	-0.896	17.913	0.264	0.264	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.019	-0.005	17.149	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.839	0.927	19.064	-0.484	-0.484	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.864	0.926	21.254	-0.237	-0.237	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.935	-0.977	21.550	0.152	0.152	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.863	0.920	23.696	-0.195	-0.195	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.029	0.014	25.596	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.009	-0.005	26.380	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.802	-0.884	28.361	0.086	0.086	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.799	-0.897	28.709	0.154	0.154	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.006	0.015	31.499	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.802	0.917	32.990	-0.099	-0.099	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.077	-0.048	33.268	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.026	0.023	35.714	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.884	-0.966	37.651	0.094	0.094	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.871	-0.947	37.247	0.072	0.072	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.085	-0.046	39.089	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.011	0.022	41.781	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.031	0.020	43.444	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.857	0.915	42.505	-0.066	-0.066	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.008	0.003	46.008	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.774	-0.891	47.890	0.063	0.063	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.086	-0.036	48.191	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.005	0.002	49.327	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.006	0.005	50.766	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.923	0.963	53.912	-0.048	-0.048	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.906	-0.932	55.412	0.038	0.038	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.033	0.014	55.735	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.850	0.933	58.196	-0.042	-0.042	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.947	0.973	60.119	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.025	-0.018	60.312	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.042	0.015	60.795	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.832	-0.916	64.000	0.037	0.037	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.856	0.944	66.496	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.090	0.039	64.633	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.834	-0.912	66.039	0.037	0.037	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.826	0.909	69.481	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.886	-0.962	70.541	0.027	0.027	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.841	0.928	68.340	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.003	0.001	72.936	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.787	-0.880	75.369	0.025	0.025	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.010	-0.001	75.497	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.006	-0.004	74.435	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.929	0.956	78.421	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.019	-0.022	80.785	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.007	-0.001	79.139	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.894	-0.948	81.989	0.025	0.025	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.027	-0.019	84.429	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.894	0.948	85.121	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.830	-0.892	85.179	0.022	0.022	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.819	0.894	88.125	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.007	0.015	90.389	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.852	-0.916	90.739	0.017	0.017	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.809	0.883	87.269	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.031	0.022	94.101	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.804	0.873	92.560	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.008	0.003	95.676	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.021	-0.010	98.301	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.016	-0.004	100.256	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.020	0.019	100.618	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.015	-0.010	101.176	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.022	0.013	104.438	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.902	-0.959	105.503	0.013	0.013	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.012	0.000	105.307	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.919	0.974	108.799	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.850	0.894	110.520	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.046	0.014	109.856	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.873	-0.932	111.974	0.012	0.012	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.005	-0.002	114.806	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.044	-0.003	115.628	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.038	-0.027	115.037	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.889	-0.940	118.831	0.011	0.011	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.879	-0.936	121.077	0.010	0.010	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.043	-0.022	121.205	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.798	-0.881	120.412	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.842	0.916	123.669	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.912	0.932	123.528	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.816	0.902	121.664	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.017	-0.002	128.769	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.871	-0.926	129.742	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.038	-0.016	129.353	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.838	-0.908	130.668	0.008	0.008	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.025	0.003	134.527	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.030	-0.005	133.966	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.034	-0.009	134.349	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.049	-0.042	132.122	0.000	0.000	0.000	0.000	0.000	0.000
259	A	907	GLU	-1	-0.818	-0.868	130.654	0.007	0.007	0.000	0.000	0.000	0.000
260	A	908	ASN	0	0.032	0.005	128.137	0.000	0.000	0.000	0.000	0.000	0.000
261	A	909	THR	0	0.038	0.000	125.723	0.000	0.000	0.000	0.000	0.000	0.000
262	A	910	ILE	0	0.030	0.031	124.326	0.000	0.000	0.000	0.000	0.000	0.000
263	A	911	LYS	1	0.820	0.894	123.592	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	912	VAL	0	0.023	0.018	120.738	0.000	0.000	0.000	0.000	0.000	0.000
265	A	913	LYS	1	0.902	0.936	119.725	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	914	SER	0	0.044	0.016	118.792	0.000	0.000	0.000	0.000	0.000	0.000
267	A	915	ALA	0	0.003	0.015	118.571	0.000	0.000	0.000	0.000	0.000	0.000
268	A	916	GLN	0	-0.003	0.003	113.165	0.000	0.000	0.000	0.000	0.000	0.000
269	A	917	LEU	0	-0.001	-0.001	114.264	0.000	0.000	0.000	0.000	0.000	0.000
270	A	918	ARG	1	0.803	0.889	114.199	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	919	ILE	0	0.031	0.019	111.229	0.000	0.000	0.000	0.000	0.000	0.000
272	A	920	GLN	0	0.001	-0.012	109.693	0.000	0.000	0.000	0.000	0.000	0.000
273	A	921	LEU	0	-0.022	0.009	108.892	0.000	0.000	0.000	0.000	0.000	0.000
274	A	922	GLU	-1	-0.951	-0.997	109.094	0.011	0.011	0.000	0.000	0.000	0.000
275	A	923	GLU	-1	-0.835	-0.906	103.638	0.013	0.013	0.000	0.000	0.000	0.000
276	A	924	LYS	1	0.891	0.926	102.597	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	925	ARG	1	0.880	0.935	104.452	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	926	ARG	1	0.766	0.866	100.334	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	927	GLU	-1	-0.826	-0.903	99.480	0.014	0.014	0.000	0.000	0.000	0.000
280	A	928	LEU	0	0.045	0.019	99.427	0.000	0.000	0.000	0.000	0.000	0.000
281	A	929	LYS	1	0.865	0.944	99.182	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	930	HIS	0	-0.046	-0.027	96.308	0.000	0.000	0.000	0.000	0.000	0.000
283	A	931	PHE	0	0.060	0.047	93.938	0.000	0.000	0.000	0.000	0.000	0.000
284	A	932	ASP	-1	-0.893	-0.938	90.443	0.018	0.018	0.000	0.000	0.000	0.000
285	A	933	ALA	0	-0.002	-0.021	93.198	0.000	0.000	0.000	0.000	0.000	0.000
286	A	934	ALA	0	0.004	0.002	90.679	0.000	0.000	0.000	0.000	0.000	0.000
287	A	935	LEU	0	0.035	0.038	91.231	0.000	0.000	0.000	0.000	0.000	0.000
288	A	936	ILE	0	0.021	0.012	92.967	0.000	0.000	0.000	0.000	0.000	0.000
289	A	937	ARG	1	0.842	0.865	95.272	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	938	SER	0	-0.065	-0.038	92.543	0.000	0.000	0.000	0.000	0.000	0.000
291	A	939	VAL	0	-0.037	-0.017	94.739	0.000	0.000	0.000	0.000	0.000	0.000
292	A	940	LYS	1	0.885	0.958	97.458	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	941	GLU	-1	-0.845	-0.888	99.206	0.018	0.018	0.000	0.000	0.000	0.000
294	A	942	VAL	0	0.014	0.004	97.558	0.000	0.000	0.000	0.000	0.000	0.000
295	A	943	SER	0	-0.023	0.001	100.994	0.000	0.000	0.000	0.000	0.000	0.000
296	A	944	LEU	0	-0.015	-0.016	103.132	0.000	0.000	0.000	0.000	0.000	0.000
297	A	945	ASP	-1	-0.833	-0.917	105.341	0.014	0.014	0.000	0.000	0.000	0.000
298	A	946	LEU	0	0.004	0.011	105.128	0.000	0.000	0.000	0.000	0.000	0.000
299	A	947	GLU	-1	-0.791	-0.867	104.518	0.014	0.014	0.000	0.000	0.000	0.000
300	A	948	VAL	0	-0.012	0.000	103.126	0.000	0.000	0.000	0.000	0.000	0.000
301	A	949	LEU	0	0.030	0.025	99.690	0.000	0.000	0.000	0.000	0.000	0.000
302	A	950	ARG	1	0.778	0.846	99.857	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	951	LYS	1	0.757	0.864	98.510	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	952	GLU	-1	-0.803	-0.900	95.902	0.018	0.018	0.000	0.000	0.000	0.000
305	A	953	ILE	0	-0.016	-0.017	95.762	0.000	0.000	0.000	0.000	0.000	0.000
306	A	954	GLU	-1	-0.879	-0.919	95.245	0.015	0.015	0.000	0.000	0.000	0.000
307	A	955	ASP	-1	-0.845	-0.915	94.678	0.017	0.017	0.000	0.000	0.000	0.000
308	A	956	MET	0	-0.005	0.005	91.601	0.001	0.001	0.000	0.000	0.000	0.000
309	A	957	GLU	-1	-0.851	-0.927	90.561	0.017	0.017	0.000	0.000	0.000	0.000
310	A	958	ALA	0	-0.024	-0.001	90.882	0.000	0.000	0.000	0.000	0.000	0.000
311	A	959	GLU	-1	-0.926	-0.978	88.269	0.021	0.021	0.000	0.000	0.000	0.000
312	A	960	ILE	0	-0.018	-0.018	86.285	0.001	0.001	0.000	0.000	0.000	0.000
313	A	961	LYS	1	0.810	0.891	85.879	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	962	ALA	0	-0.022	-0.008	86.422	0.000	0.000	0.000	0.000	0.000	0.000
315	A	963	LEU	0	-0.029	-0.010	81.446	0.001	0.001	0.000	0.000	0.000	0.000
316	A	964	GLU	-1	-0.881	-0.883	81.267	0.019	0.019	0.000	0.000	0.000	0.000
317	A	965	PRO	0	-0.034	-0.033	78.669	0.000	0.000	0.000	0.000	0.000	0.000
318	A	966	VAL	0	0.017	0.012	77.800	0.001	0.001	0.000	0.000	0.000	0.000
319	A	967	ASN	0	-0.021	-0.018	70.493	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	968	MET	0	-0.005	-0.017	74.196	0.001	0.001	0.000	0.000	0.000	0.000
321	A	969	LYS	1	0.925	0.978	70.202	-0.024	-0.024	0.000	0.000	0.000	0.000
322	A	970	ALA	0	0.038	0.025	69.708	0.001	0.001	0.000	0.000	0.000	0.000
323	A	971	ILE	0	-0.015	-0.007	69.543	0.001	0.001	0.000	0.000	0.000	0.000
324	A	972	GLU	-1	-0.906	-0.954	68.327	0.031	0.031	0.000	0.000	0.000	0.000
325	A	973	ASP	-1	-0.896	-0.965	65.767	0.031	0.031	0.000	0.000	0.000	0.000
326	A	974	PHE	0	0.007	-0.015	64.620	0.002	0.002	0.000	0.000	0.000	0.000
327	A	975	GLU	-1	-0.811	-0.878	64.225	0.040	0.040	0.000	0.000	0.000	0.000
328	A	976	VAL	0	-0.048	-0.013	60.577	0.002	0.002	0.000	0.000	0.000	0.000
329	A	977	VAL	0	-0.013	-0.010	60.060	0.002	0.002	0.000	0.000	0.000	0.000
330	A	978	GLU	-1	-0.773	-0.900	59.596	0.048	0.048	0.000	0.000	0.000	0.000
331	A	979	ARG	1	0.822	0.902	58.238	-0.039	-0.039	0.000	0.000	0.000	0.000
332	A	980	ARG	1	0.871	0.923	54.453	-0.040	-0.040	0.000	0.000	0.000	0.000
333	A	981	TYR	0	0.013	-0.005	54.869	0.002	0.002	0.000	0.000	0.000	0.000
334	A	982	LEU	0	-0.039	-0.038	55.062	0.003	0.003	0.000	0.000	0.000	0.000
335	A	983	GLU	-1	-0.932	-0.961	52.159	0.056	0.056	0.000	0.000	0.000	0.000
336	A	984	LEU	0	-0.019	-0.005	50.062	0.003	0.003	0.000	0.000	0.000	0.000
337	A	985	LYS	1	0.845	0.934	50.112	-0.049	-0.049	0.000	0.000	0.000	0.000
338	A	986	SER	0	-0.002	0.007	50.313	0.005	0.005	0.000	0.000	0.000	0.000
339	A	987	LYS	1	0.892	0.951	41.305	-0.083	-0.083	0.000	0.000	0.000	0.000
340	A	988	ARG	1	0.824	0.886	45.518	-0.065	-0.065	0.000	0.000	0.000	0.000
341	A	989	GLU	-1	-0.828	-0.901	45.466	0.079	0.079	0.000	0.000	0.000	0.000
342	A	990	LYS	1	0.768	0.884	43.321	-0.076	-0.076	0.000	0.000	0.000	0.000
343	A	991	LEU	0	0.002	-0.004	40.821	0.004	0.004	0.000	0.000	0.000	0.000
344	A	992	GLU	-1	-0.799	-0.903	40.657	0.095	0.095	0.000	0.000	0.000	0.000
345	A	993	ALA	0	-0.007	0.001	40.724	0.005	0.005	0.000	0.000	0.000	0.000
346	A	994	GLU	-1	-0.914	-0.959	37.515	0.107	0.107	0.000	0.000	0.000	0.000
347	A	995	LYS	1	0.841	0.915	36.301	-0.091	-0.091	0.000	0.000	0.000	0.000
348	A	996	GLU	-1	-0.902	-0.950	35.798	0.135	0.135	0.000	0.000	0.000	0.000
349	A	997	SER	0	-0.034	-0.027	35.152	0.010	0.010	0.000	0.000	0.000	0.000
350	A	998	ILE	0	-0.034	-0.015	30.704	0.014	0.014	0.000	0.000	0.000	0.000
351	A	999	ILE	0	-0.013	-0.003	31.191	0.012	0.012	0.000	0.000	0.000	0.000
352	A	1000	GLU	-1	-0.881	-0.926	31.831	0.174	0.174	0.000	0.000	0.000	0.000
353	A	1001	PHE	0	-0.020	-0.009	24.570	0.020	0.020	0.000	0.000	0.000	0.000
354	A	1002	ILE	0	-0.004	-0.013	27.315	0.022	0.022	0.000	0.000	0.000	0.000
355	A	1003	ASN	0	-0.055	-0.044	27.205	0.007	0.007	0.000	0.000	0.000	0.000
356	A	1004	GLU	-1	-0.887	-0.936	27.071	0.275	0.275	0.000	0.000	0.000	0.000
357	A	1005	ILE	0	-0.037	-0.008	21.880	0.035	0.035	0.000	0.000	0.000	0.000
358	A	1006	GLU	-1	-0.782	-0.869	22.761	0.238	0.238	0.000	0.000	0.000	0.000
359	A	1007	LYS	1	0.818	0.903	24.140	-0.218	-0.218	0.000	0.000	0.000	0.000
360	A	1008	GLU	-1	-0.792	-0.885	20.932	0.482	0.482	0.000	0.000	0.000	0.000
361	A	1009	LYS	1	0.831	0.910	18.916	-0.270	-0.270	0.000	0.000	0.000	0.000
362	A	1010	LYS	1	0.843	0.919	19.788	-0.244	-0.244	0.000	0.000	0.000	0.000
363	A	1011	ASN	0	0.001	-0.005	21.642	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	1012	VAL	0	0.004	0.007	15.356	0.031	0.031	0.000	0.000	0.000	0.000
365	A	1013	PHE	0	0.029	0.017	16.882	0.065	0.065	0.000	0.000	0.000	0.000
366	A	1014	MET	0	-0.032	-0.008	18.330	0.001	0.001	0.000	0.000	0.000	0.000
367	A	1015	ARG	1	1.004	1.012	13.668	-0.928	-0.928	0.000	0.000	0.000	0.000
368	A	1016	THR	0	-0.054	-0.040	13.350	0.094	0.094	0.000	0.000	0.000	0.000
369	A	1017	LEU	0	0.000	0.004	15.908	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	1018	GLU	-1	-0.888	-0.960	18.127	0.362	0.362	0.000	0.000	0.000	0.000
371	A	1019	ALA	0	-0.038	-0.015	15.618	-0.033	-0.033	0.000	0.000	0.000	0.000
372	A	1020	ILE	0	0.021	0.013	13.002	-0.031	-0.031	0.000	0.000	0.000	0.000
373	A	1021	ALA	0	-0.005	-0.014	16.062	-0.060	-0.060	0.000	0.000	0.000	0.000
374	A	1022	LYS	1	0.822	0.902	17.788	-0.442	-0.442	0.000	0.000	0.000	0.000
375	A	1023	ASN	0	-0.030	-0.021	13.673	-0.075	-0.075	0.000	0.000	0.000	0.000
376	A	1024	PHE	0	-0.009	-0.005	17.645	-0.052	-0.052	0.000	0.000	0.000	0.000
377	A	1025	SER	0	-0.049	-0.035	19.083	-0.032	-0.032	0.000	0.000	0.000	0.000
378	A	1026	GLU	-1	-0.867	-0.910	19.495	0.292	0.292	0.000	0.000	0.000	0.000
379	A	1027	LEU	0	-0.002	-0.002	15.409	-0.035	-0.035	0.000	0.000	0.000	0.000
380	A	1028	PHE	0	0.012	0.005	19.904	-0.035	-0.035	0.000	0.000	0.000	0.000
381	A	1029	ALA	0	-0.014	0.005	22.654	-0.022	-0.022	0.000	0.000	0.000	0.000
382	A	1030	LYS	1	0.846	0.920	20.476	-0.068	-0.068	0.000	0.000	0.000	0.000
383	A	1031	LEU	0	-0.005	-0.002	19.797	-0.024	-0.024	0.000	0.000	0.000	0.000
384	A	1032	SER	0	-0.023	-0.017	23.967	-0.021	-0.021	0.000	0.000	0.000	0.000
385	A	1033	PRO	0	0.025	0.028	27.298	0.010	0.010	0.000	0.000	0.000	0.000
386	A	1034	GLY	0	0.003	-0.013	29.053	-0.008	-0.008	0.000	0.000	0.000	0.000
387	A	1035	GLY	0	-0.041	-0.019	29.498	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	1036	SER	0	-0.028	-0.023	26.293	0.013	0.013	0.000	0.000	0.000	0.000
389	A	1037	ALA	0	0.020	0.014	23.684	-0.014	-0.014	0.000	0.000	0.000	0.000
390	A	1038	ARG	1	0.945	0.982	24.539	-0.167	-0.167	0.000	0.000	0.000	0.000
391	A	1039	LEU	0	0.052	0.034	18.487	-0.015	-0.015	0.000	0.000	0.000	0.000
392	A	1040	ILE	0	-0.034	-0.021	23.040	0.010	0.010	0.000	0.000	0.000	0.000
393	A	1041	LEU	0	0.023	0.012	22.032	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	1042	GLU	-1	-0.853	-0.926	25.560	0.114	0.114	0.000	0.000	0.000	0.000
395	A	1043	ASN	0	0.020	0.009	27.241	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	1044	PRO	0	-0.002	-0.010	27.155	0.017	0.017	0.000	0.000	0.000	0.000
397	A	1045	GLU	-1	-0.948	-0.954	27.802	0.183	0.183	0.000	0.000	0.000	0.000
398	A	1046	ASP	-1	-0.885	-0.960	27.066	0.213	0.213	0.000	0.000	0.000	0.000
399	A	1047	PRO	0	-0.009	-0.006	22.914	-0.011	-0.011	0.000	0.000	0.000	0.000
400	A	1048	PHE	0	0.007	-0.010	19.683	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	1049	SER	0	-0.044	-0.013	23.707	-0.019	-0.019	0.000	0.000	0.000	0.000
402	A	1050	GLY	0	0.007	0.011	25.797	-0.018	-0.018	0.000	0.000	0.000	0.000
403	A	1051	GLY	0	0.024	0.010	23.751	0.011	0.011	0.000	0.000	0.000	0.000
404	A	1052	LEU	0	-0.093	-0.047	19.208	0.019	0.019	0.000	0.000	0.000	0.000
405	A	1053	GLU	-1	-0.780	-0.867	23.091	0.083	0.083	0.000	0.000	0.000	0.000
406	A	1054	ILE	0	-0.016	-0.023	20.205	0.018	0.018	0.000	0.000	0.000	0.000
407	A	1055	GLU	-1	-0.903	-0.952	24.688	0.083	0.083	0.000	0.000	0.000	0.000
408	A	1056	ALA	0	-0.003	-0.008	26.096	0.013	0.013	0.000	0.000	0.000	0.000
409	A	1057	LYS	1	0.901	0.943	27.847	-0.075	-0.075	0.000	0.000	0.000	0.000
410	A	1058	PRO	0	0.026	0.019	29.535	0.004	0.004	0.000	0.000	0.000	0.000
411	A	1059	ALA	0	0.044	0.039	30.902	0.001	0.001	0.000	0.000	0.000	0.000
412	A	1060	GLY	0	-0.017	-0.014	33.478	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	1061	LYS	1	0.831	0.921	33.692	-0.035	-0.035	0.000	0.000	0.000	0.000
414	A	1062	ASP	-1	-0.818	-0.903	35.398	0.058	0.058	0.000	0.000	0.000	0.000
415	A	1063	VAL	0	-0.044	-0.032	31.683	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	1064	LYS	1	0.800	0.902	30.854	-0.051	-0.051	0.000	0.000	0.000	0.000
417	A	1065	ARG	1	0.838	0.884	29.034	-0.071	-0.071	0.000	0.000	0.000	0.000
418	A	1066	ILE	0	-0.007	-0.015	23.801	-0.011	-0.011	0.000	0.000	0.000	0.000
419	A	1067	GLU	-1	-0.763	-0.867	27.179	0.051	0.051	0.000	0.000	0.000	0.000
420	A	1068	ALA	0	-0.058	-0.019	29.563	-0.010	-0.010	0.000	0.000	0.000	0.000
421	A	1069	MET	0	-0.058	-0.010	26.551	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	1070	SER	0	0.007	0.001	29.198	-0.008	-0.008	0.000	0.000	0.000	0.000
423	A	1071	GLY	0	0.031	0.008	30.911	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	1072	GLY	0	0.059	0.015	27.573	0.001	0.001	0.000	0.000	0.000	0.000
425	A	1073	GLU	-1	-0.814	-0.918	26.225	0.039	0.039	0.000	0.000	0.000	0.000
426	A	1074	LYS	1	0.920	0.982	24.829	0.033	0.033	0.000	0.000	0.000	0.000
427	A	1075	ALA	0	0.005	0.008	22.560	0.005	0.005	0.000	0.000	0.000	0.000
428	A	1076	LEU	0	-0.015	-0.009	21.306	0.000	0.000	0.000	0.000	0.000	0.000
429	A	1077	THR	0	0.023	-0.008	21.248	0.019	0.019	0.000	0.000	0.000	0.000
430	A	1078	ALA	0	0.010	0.008	19.231	0.022	0.022	0.000	0.000	0.000	0.000
431	A	1079	LEU	0	-0.003	-0.001	16.844	0.010	0.010	0.000	0.000	0.000	0.000
432	A	1080	ALA	0	0.001	0.002	16.304	0.020	0.020	0.000	0.000	0.000	0.000
433	A	1081	PHE	0	0.043	0.010	15.689	0.046	0.046	0.000	0.000	0.000	0.000
434	A	1082	ILE	0	0.001	-0.002	11.985	0.054	0.054	0.000	0.000	0.000	0.000
435	A	1083	PHE	0	0.001	-0.022	11.707	0.035	0.035	0.000	0.000	0.000	0.000
436	A	1084	ALA	0	-0.017	-0.006	12.503	0.083	0.083	0.000	0.000	0.000	0.000
437	A	1085	ILE	0	0.041	0.025	9.059	0.101	0.101	0.000	0.000	0.000	0.000
438	A	1086	GLN	0	-0.007	0.009	7.804	0.060	0.060	0.000	0.000	0.000	0.000
439	A	1087	ARG	1	0.752	0.848	8.069	-0.030	-0.030	0.000	0.000	0.000	0.000
440	A	1088	PHE	0	-0.057	-0.022	9.610	-0.030	-0.030	0.000	0.000	0.000	0.000
441	A	1089	LYS	1	0.875	0.918	5.495	-1.949	-1.949	0.000	0.000	0.000	0.000
442	A	1090	PRO	0	-0.009	0.011	3.366	-0.719	-0.287	0.019	-0.098	-0.354	0.000
443	A	1091	ALA	0	0.039	0.019	2.665	-1.952	-0.122	0.604	-1.003	-1.431	-0.013
444	A	1092	PRO	0	-0.010	-0.008	2.284	-1.969	-0.543	4.147	-1.917	-3.657	0.003
445	A	1093	PHE	0	-0.015	-0.007	3.121	0.743	-0.373	0.038	1.340	-0.262	0.000
446	A	1094	TYR	0	-0.001	0.009	6.560	0.227	0.227	0.000	0.000	0.000	0.000
447	A	1095	LEU	0	-0.033	-0.021	9.966	-0.041	-0.041	0.000	0.000	0.000	0.000
448	A	1096	PHE	0	-0.001	-0.006	13.283	0.054	0.054	0.000	0.000	0.000	0.000
449	A	1097	ASP	-1	-0.782	-0.898	16.665	-0.253	-0.253	0.000	0.000	0.000	0.000
450	A	1098	GLU	-1	-0.844	-0.929	20.020	-0.127	-0.127	0.000	0.000	0.000	0.000
451	A	1099	ILE	0	0.036	0.041	18.144	0.004	0.004	0.000	0.000	0.000	0.000
452	A	1100	ASP	-1	-0.860	-0.917	22.168	-0.120	-0.120	0.000	0.000	0.000	0.000
453	A	1101	ALA	0	0.006	-0.003	24.439	0.014	0.014	0.000	0.000	0.000	0.000
454	A	1102	HIS	0	-0.097	-0.052	27.057	0.010	0.010	0.000	0.000	0.000	0.000
455	A	1103	LEU	0	0.005	0.014	23.726	0.013	0.013	0.000	0.000	0.000	0.000
456	A	1104	ASP	-1	-0.757	-0.858	28.272	-0.035	-0.035	0.000	0.000	0.000	0.000
457	A	1105	ASP	-1	-0.820	-0.922	28.458	-0.074	-0.074	0.000	0.000	0.000	0.000
458	A	1106	ALA	0	-0.027	-0.010	28.151	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	1107	ASN	0	-0.036	-0.042	26.175	0.013	0.013	0.000	0.000	0.000	0.000
460	A	1108	VAL	0	-0.004	-0.006	23.938	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	1109	LYS	1	0.953	0.984	23.058	0.047	0.047	0.000	0.000	0.000	0.000
462	A	1110	ARG	1	0.866	0.941	22.693	-0.012	-0.012	0.000	0.000	0.000	0.000
463	A	1111	VAL	0	0.012	0.010	19.092	0.012	0.012	0.000	0.000	0.000	0.000
464	A	1112	ALA	0	0.017	-0.002	18.530	-0.013	-0.013	0.000	0.000	0.000	0.000
465	A	1113	ASP	-1	-0.915	-0.964	18.333	-0.089	-0.089	0.000	0.000	0.000	0.000
466	A	1114	LEU	0	-0.032	0.000	15.968	0.006	0.006	0.000	0.000	0.000	0.000
467	A	1115	ILE	0	0.012	0.009	13.708	0.017	0.017	0.000	0.000	0.000	0.000
468	A	1116	LYS	1	0.836	0.925	13.587	0.213	0.213	0.000	0.000	0.000	0.000
469	A	1117	GLU	-1	-0.842	-0.890	14.701	0.075	0.075	0.000	0.000	0.000	0.000
470	A	1118	SER	0	0.029	0.008	10.865	0.058	0.058	0.000	0.000	0.000	0.000
471	A	1119	SER	0	-0.111	-0.052	9.742	-0.044	-0.044	0.000	0.000	0.000	0.000
472	A	1120	ARG	1	0.824	0.900	9.637	-0.409	-0.409	0.000	0.000	0.000	0.000
473	A	1121	GLU	-1	-0.821	-0.896	6.579	0.254	0.254	0.000	0.000	0.000	0.000
474	A	1122	SER	0	0.030	0.015	5.169	-0.117	-0.044	-0.001	-0.004	-0.068	0.000
475	A	1123	GLN	0	-0.007	-0.010	5.734	-0.013	-0.013	0.000	0.000	0.000	0.000
476	A	1124	PHE	0	-0.010	-0.020	7.793	0.132	0.132	0.000	0.000	0.000	0.000
477	A	1125	ILE	0	-0.015	0.001	11.094	0.018	0.018	0.000	0.000	0.000	0.000
478	A	1126	VAL	0	0.018	0.009	13.931	0.046	0.046	0.000	0.000	0.000	0.000
479	A	1127	ILE	0	-0.042	-0.017	17.201	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	1128	THR	0	0.029	-0.014	20.546	0.030	0.030	0.000	0.000	0.000	0.000
481	A	1129	LEU	0	-0.043	-0.045	23.499	-0.006	-0.006	0.000	0.000	0.000	0.000
482	A	1130	ARG	1	0.786	0.886	25.418	0.105	0.105	0.000	0.000	0.000	0.000
483	A	1131	ASP	-1	-0.794	-0.903	25.581	-0.141	-0.141	0.000	0.000	0.000	0.000
484	A	1132	VAL	0	-0.021	-0.018	24.980	-0.008	-0.008	0.000	0.000	0.000	0.000
485	A	1133	MET	0	0.001	0.018	20.217	-0.007	-0.007	0.000	0.000	0.000	0.000
486	A	1134	MET	0	-0.047	-0.020	21.297	-0.029	-0.029	0.000	0.000	0.000	0.000
487	A	1135	ALA	0	-0.037	-0.029	22.594	-0.018	-0.018	0.000	0.000	0.000	0.000
488	A	1136	ASN	0	0.028	0.024	20.285	-0.009	-0.009	0.000	0.000	0.000	0.000
489	A	1137	ALA	0	-0.013	0.019	17.752	-0.016	-0.016	0.000	0.000	0.000	0.000
490	A	1138	ASP	-1	-0.836	-0.917	14.611	-0.440	-0.440	0.000	0.000	0.000	0.000
491	A	1139	LYS	1	0.770	0.869	16.499	0.625	0.625	0.000	0.000	0.000	0.000
492	A	1140	ILE	0	0.019	0.015	18.839	0.000	0.000	0.000	0.000	0.000	0.000
493	A	1141	ILE	0	-0.021	-0.007	19.506	0.009	0.009	0.000	0.000	0.000	0.000
494	A	1142	GLY	0	0.014	0.018	22.294	0.013	0.013	0.000	0.000	0.000	0.000
495	A	1143	VAL	0	-0.019	-0.014	23.607	-0.013	-0.013	0.000	0.000	0.000	0.000
496	A	1144	SER	0	-0.018	-0.007	26.661	0.021	0.021	0.000	0.000	0.000	0.000
497	A	1145	MET	0	-0.020	-0.009	30.414	-0.005	-0.005	0.000	0.000	0.000	0.000
498	A	1146	ARG	0	0.006	-0.015	33.152	0.004	0.004	0.000	0.000	0.000	0.000
499	A	1147	ASP	-1	-0.828	-0.908	36.053	-0.126	-0.126	0.000	0.000	0.000	0.000
500	A	1148	GLY	0	0.017	0.008	36.168	0.002	0.002	0.000	0.000	0.000	0.000
501	A	1149	VAL	0	-0.076	-0.023	31.360	-0.003	-0.003	0.000	0.000	0.000	0.000
502	A	1150	SER	0	0.060	0.027	27.965	0.006	0.006	0.000	0.000	0.000	0.000
503	A	1151	ARG	0	0.040	0.028	28.116	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	1152	VAL	0	0.017	0.011	22.829	0.007	0.007	0.000	0.000	0.000	0.000
505	A	1153	VAL	0	-0.011	-0.012	25.537	0.007	0.007	0.000	0.000	0.000	0.000
506	A	1154	SER	0	0.043	0.023	23.575	-0.018	-0.018	0.000	0.000	0.000	0.000
507	A	1155	LEU	0	-0.017	-0.005	24.173	0.026	0.026	0.000	0.000	0.000	0.000
508	A	1156	SER	0	0.041	-0.008	25.653	0.003	0.003	0.000	0.000	0.000	0.000
509	A	1157	LEU	0	0.097	0.061	25.703	0.006	0.006	0.000	0.000	0.000	0.000
510	A	1158	GLU	-1	-0.804	-0.895	27.135	-0.119	-0.119	0.000	0.000	0.000	0.000
511	A	1159	LYS	1	0.829	0.931	28.119	0.232	0.232	0.000	0.000	0.000	0.000
512	A	1160	ALA	0	-0.014	-0.020	26.729	0.005	0.005	0.000	0.000	0.000	0.000
513	A	1161	MET	0	0.008	0.016	28.759	0.002	0.002	0.000	0.000	0.000	0.000
514	A	1162	LYS	1	0.931	0.955	31.254	0.131	0.131	0.000	0.000	0.000	0.000
515	A	1163	ILE	0	-0.031	-0.023	31.089	0.005	0.005	0.000	0.000	0.000	0.000
516	A	1164	LEU	0	-0.045	-0.024	27.737	0.001	0.001	0.000	0.000	0.000	0.000
517	A	1165	GLU	-1	-0.878	-0.931	31.988	-0.107	-0.107	0.000	0.000	0.000	0.000
518	A	1166	GLU	-1	-0.858	-0.916	34.957	-0.091	-0.091	0.000	0.000	0.000	0.000
519	A	1167	ALA	0	-0.004	-0.001	34.392	0.005	0.005	0.000	0.000	0.000	0.000
520	A	1168	LYS	1	0.746	0.886	30.356	0.128	0.128	0.000	0.000	0.000	0.000
521	A	1169	LYS	1	0.797	0.887	36.777	0.099	0.099	0.000	0.000	0.000	0.000

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