FMO DATABASE

FMODB ID: 52J2Z

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	521
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8401139.346398
FMO2-HF: Nuclear repulsion	8196131.993099
FMO2-HF: Total energy	-205007.353298
FMO2-MP2: Total energy	-205611.464768

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.
-20.07	-22.336	32.131	-10.497	-19.366	-0.065

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.018

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	-0.014	-0.013	3.374	-0.927	1.364	0.050	-1.319	-1.023	0.004
4	A	4	ILE	0	-0.033	-0.001	6.031	0.242	0.242	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.811	-0.917	9.497	-1.158	-1.158	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.862	0.918	12.257	0.710	0.710	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.003	0.014	14.433	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.872	-0.940	16.682	-0.365	-0.365	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.002	0.017	20.187	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.951	0.964	22.805	0.220	0.220	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.057	0.033	26.178	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.003	0.015	22.359	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.852	0.916	24.945	0.137	0.137	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.020	0.013	27.929	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.013	-0.022	24.117	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.074	0.043	28.247	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.044	-0.041	29.513	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.799	0.889	30.229	0.148	0.148	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.924	0.965	23.198	0.326	0.326	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	0.004	23.051	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.011	-0.004	19.949	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.009	-0.008	18.011	0.024	0.024	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.012	-0.001	16.803	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.004	-0.014	12.810	0.099	0.099	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.036	-0.017	13.671	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	26	LYS	1	1.030	1.036	6.879	1.866	1.866	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.073	0.051	8.990	-0.096	-0.096	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.046	0.024	11.211	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.022	-0.016	13.992	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.007	0.011	15.947	0.016	0.016	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.036	-0.017	18.068	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.049	0.030	20.919	0.023	0.023	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.019	-0.011	24.559	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.042	0.023	27.788	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.016	-0.023	29.653	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.030	0.016	29.945	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.012	0.005	27.622	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.026	0.022	27.392	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.915	0.969	23.422	0.122	0.122	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.013	0.002	22.085	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.050	-0.019	21.753	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.039	0.025	17.732	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.085	0.034	17.206	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.851	-0.940	17.739	-0.165	-0.165	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.033	-0.027	18.858	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.028	0.017	12.797	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.060	0.033	15.201	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.011	-0.037	16.602	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.047	-0.018	14.337	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.013	0.025	10.762	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.000	0.013	14.234	0.038	0.038	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.081	0.039	17.147	0.037	0.037	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.075	-0.056	18.464	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.062	0.021	19.392	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.002	0.005	22.266	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	LYS	1	1.011	1.000	25.565	0.023	0.023	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.017	-0.010	21.013	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.034	0.024	20.994	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.914	0.962	23.165	0.123	0.123	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.009	0.013	26.629	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.034	-0.017	28.646	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.980	0.985	30.571	0.073	0.073	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.035	0.006	25.935	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.034	0.014	28.066	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.923	-0.950	30.624	-0.091	-0.091	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.008	-0.014	24.157	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.051	-0.019	27.482	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.041	0.002	30.009	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.055	0.016	31.667	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.018	-0.003	34.695	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.024	-0.012	36.050	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.905	0.930	37.959	0.091	0.091	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.006	0.003	39.221	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.865	-0.926	33.977	-0.152	-0.152	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.000	0.010	37.228	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.062	0.017	35.838	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.018	0.020	31.568	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.907	0.940	33.314	0.116	0.116	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.040	-0.037	27.586	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.037	0.046	25.959	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.880	-0.942	23.090	-0.243	-0.243	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.014	0.015	17.959	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.033	-0.018	17.992	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.019	0.006	11.394	0.025	0.025	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.060	-0.048	13.220	0.057	0.057	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.017	0.007	7.144	0.065	0.065	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.016	0.010	7.888	-0.304	-0.304	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.002	-0.014	6.230	-1.304	-1.304	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.931	-0.950	7.394	-1.227	-1.227	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.881	-0.942	1.841	-15.362	-18.019	12.357	-5.000	-4.700	-0.060
91	A	91	ARG	1	0.771	0.880	4.841	1.607	1.773	-0.001	-0.005	-0.159	0.000
92	A	92	GLY	0	0.043	0.037	3.360	0.493	0.998	0.054	-0.166	-0.393	0.000
93	A	93	PHE	0	-0.067	-0.049	4.151	-0.060	0.184	-0.001	-0.004	-0.239	0.000
94	A	94	PRO	0	0.040	0.029	6.640	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.063	-0.062	9.356	0.063	0.063	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.971	-0.979	11.287	-0.475	-0.475	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.950	-0.981	12.087	-0.488	-0.488	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.762	-0.875	10.082	-1.218	-1.218	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.942	-0.966	10.503	-1.019	-1.019	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.042	0.004	9.096	0.184	0.184	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.008	-0.005	11.745	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.041	0.026	11.099	0.100	0.100	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.908	0.967	15.110	0.300	0.300	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.818	0.896	18.616	0.219	0.219	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.788	0.875	20.465	0.197	0.197	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.026	0.003	24.175	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.010	-0.009	26.621	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.050	0.005	30.368	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.855	-0.919	32.729	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.001	0.003	30.041	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.880	0.963	28.446	0.102	0.102	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.010	-0.032	23.489	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.058	-0.030	23.787	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.085	0.037	17.622	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.057	-0.045	18.997	0.035	0.035	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.095	0.063	14.116	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.040	0.013	14.117	0.014	0.014	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.006	0.008	17.708	0.031	0.031	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.956	0.973	20.334	0.249	0.249	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.878	0.939	20.672	0.152	0.152	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.079	0.054	18.245	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.030	-0.020	20.112	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.894	0.950	18.216	0.091	0.091	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.031	-0.003	17.017	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.841	-0.911	15.878	-0.127	-0.127	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.034	-0.016	13.609	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.043	-0.035	12.257	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.833	-0.915	11.556	-0.124	-0.124	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.024	0.023	8.598	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.059	-0.046	7.754	-0.110	-0.110	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.012	0.009	7.006	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.018	0.014	6.707	0.099	0.099	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.016	0.002	3.282	-0.122	0.243	0.024	-0.068	-0.320	0.000
134	A	134	MET	0	-0.050	-0.038	2.232	-0.747	-4.830	12.260	-2.512	-5.665	-0.003
135	A	135	ILE	0	-0.044	-0.028	4.373	-0.284	-0.056	-0.001	-0.028	-0.199	0.000
136	A	136	SER	0	-0.073	-0.060	5.631	0.151	0.151	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.022	0.031	6.445	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.876	-0.943	9.278	0.213	0.213	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.050	-0.020	11.403	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.021	0.018	7.175	-0.075	-0.075	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.025	-0.003	7.958	0.079	0.079	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.079	-0.048	10.795	-0.097	-0.097	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.002	0.010	13.584	0.040	0.040	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.002	0.001	16.698	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.006	-0.007	19.630	0.032	0.032	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.089	-0.047	23.345	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.811	-0.906	18.808	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.028	0.009	20.473	0.021	0.021	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.061	-0.048	22.034	0.014	0.014	0.000	0.000	0.000	0.000
150	A	150	LYN	0	-0.011	-0.010	21.971	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.066	0.034	18.589	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.064	-0.032	21.749	0.014	0.014	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.893	0.941	24.917	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.007	0.035	18.611	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.048	0.036	24.199	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.085	0.024	23.670	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.008	-0.014	23.023	0.020	0.020	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.952	-0.965	21.571	0.108	0.108	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.846	0.937	19.218	-0.146	-0.146	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.823	0.914	17.999	-0.250	-0.250	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.022	0.017	17.123	0.062	0.062	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.075	0.044	11.876	0.047	0.047	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.034	-0.030	12.850	0.110	0.110	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.826	-0.907	14.184	0.489	0.489	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.912	-0.961	10.272	0.477	0.477	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.065	-0.025	8.583	0.230	0.230	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.060	-0.061	10.514	0.264	0.264	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.006	0.007	11.535	0.092	0.092	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.024	-0.015	12.138	-0.058	-0.058	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.045	0.025	13.050	-0.071	-0.071	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.945	-0.971	12.226	0.984	0.984	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.026	-0.022	15.567	-0.043	-0.043	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.840	-0.913	18.076	0.320	0.320	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.003	0.005	17.549	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.960	0.976	19.489	-0.428	-0.428	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.955	0.984	21.863	-0.270	-0.270	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.981	-0.980	21.813	0.175	0.175	0.000	0.000	0.000	0.000
178	A	178	LYS	1	1.037	1.021	23.936	-0.192	-0.192	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.006	0.000	25.837	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.012	-0.025	27.033	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.991	-0.979	28.296	0.104	0.104	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.926	-0.970	29.378	0.156	0.156	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.004	0.005	31.767	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.949	0.985	33.074	-0.107	-0.107	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.014	-0.012	34.325	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.030	0.019	35.945	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.882	-0.965	37.124	0.104	0.104	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.921	-0.956	38.022	0.080	0.080	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.057	-0.036	39.304	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.011	0.003	41.926	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.047	0.033	43.561	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.850	0.925	43.229	-0.071	-0.071	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.012	-0.018	46.469	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.820	-0.914	47.507	0.067	0.067	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.060	-0.036	48.939	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.055	-0.021	49.783	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.018	-0.011	51.572	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.931	0.973	54.214	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.955	-0.974	55.950	0.038	0.038	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.032	0.018	56.232	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.858	0.939	58.226	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.930	0.967	60.104	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.027	-0.025	60.840	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.014	-0.016	61.012	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.755	-0.876	63.997	0.038	0.038	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.786	0.907	66.495	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.052	0.025	65.183	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.861	-0.929	66.176	0.037	0.037	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.898	0.949	69.875	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.864	-0.948	70.587	0.028	0.028	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.913	0.975	69.424	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.010	-0.007	73.251	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.891	-0.938	75.842	0.025	0.025	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.037	-0.022	75.814	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.011	-0.009	74.874	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.976	0.987	78.608	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.038	0.022	81.033	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.011	-0.016	78.790	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.900	-0.940	82.638	0.023	0.023	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.034	-0.029	84.799	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.924	0.969	85.361	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.906	-0.948	85.322	0.020	0.020	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.822	0.905	88.300	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.039	0.008	90.590	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.809	-0.902	90.948	0.016	0.016	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.911	0.935	87.853	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.044	0.034	94.487	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.911	0.961	92.564	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.003	0.002	95.805	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.020	-0.018	98.535	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.014	-0.012	100.557	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.009	0.014	100.735	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.002	-0.013	101.359	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.029	-0.006	104.628	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.960	-0.984	105.026	0.013	0.013	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.038	-0.006	105.909	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	LYS	1	1.035	1.037	109.412	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.889	0.941	110.693	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.017	-0.006	110.374	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-1.001	-0.997	112.268	0.012	0.012	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.024	-0.009	115.047	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.050	-0.003	114.820	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.034	-0.010	115.986	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.831	-0.903	119.181	0.010	0.010	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.905	-0.981	121.232	0.010	0.010	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.129	-0.085	121.433	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.865	-0.940	119.869	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.853	0.945	123.910	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.958	0.985	122.895	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.923	0.960	122.575	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.015	0.008	129.063	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.858	-0.939	130.283	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.083	-0.040	129.533	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-1.006	-1.040	132.225	0.007	0.007	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.067	0.069	135.103	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.086	0.031	134.139	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.006	0.007	134.952	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.036	-0.018	131.800	0.000	0.000	0.000	0.000	0.000	0.000
259	A	907	GLU	-1	-0.928	-0.953	131.885	0.007	0.007	0.000	0.000	0.000	0.000
260	A	908	ASN	0	0.045	0.023	127.692	0.000	0.000	0.000	0.000	0.000	0.000
261	A	909	THR	0	0.053	0.009	125.976	0.000	0.000	0.000	0.000	0.000	0.000
262	A	910	ILE	0	0.003	0.004	124.557	0.000	0.000	0.000	0.000	0.000	0.000
263	A	911	LYS	1	0.907	0.960	123.983	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	912	VAL	0	0.013	0.022	120.711	0.000	0.000	0.000	0.000	0.000	0.000
265	A	913	LYS	1	0.935	0.942	119.441	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	914	SER	0	0.039	0.022	118.960	0.000	0.000	0.000	0.000	0.000	0.000
267	A	915	ALA	0	0.004	0.013	118.640	0.000	0.000	0.000	0.000	0.000	0.000
268	A	916	GLN	0	-0.005	0.000	113.282	0.000	0.000	0.000	0.000	0.000	0.000
269	A	917	LEU	0	0.005	0.002	114.497	0.000	0.000	0.000	0.000	0.000	0.000
270	A	918	ARG	1	0.861	0.905	114.557	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	919	ILE	0	0.019	0.019	111.899	0.000	0.000	0.000	0.000	0.000	0.000
272	A	920	GLN	0	0.014	-0.003	109.928	0.000	0.000	0.000	0.000	0.000	0.000
273	A	921	LEU	0	-0.020	0.007	109.298	0.000	0.000	0.000	0.000	0.000	0.000
274	A	922	GLU	-1	-0.946	-1.007	109.495	0.010	0.010	0.000	0.000	0.000	0.000
275	A	923	GLU	-1	-0.859	-0.928	103.776	0.012	0.012	0.000	0.000	0.000	0.000
276	A	924	LYS	1	0.943	0.989	101.851	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	925	ARG	1	0.961	0.996	105.628	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	926	ARG	1	0.769	0.841	101.495	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	927	GLU	-1	-0.852	-0.920	99.910	0.014	0.014	0.000	0.000	0.000	0.000
280	A	928	LEU	0	0.076	0.031	99.782	0.000	0.000	0.000	0.000	0.000	0.000
281	A	929	LYS	1	0.827	0.939	99.615	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	930	HIS	0	-0.064	-0.036	96.685	0.000	0.000	0.000	0.000	0.000	0.000
283	A	931	PHE	0	0.033	0.035	94.252	0.000	0.000	0.000	0.000	0.000	0.000
284	A	932	ASP	-1	-0.890	-0.936	90.056	0.017	0.017	0.000	0.000	0.000	0.000
285	A	933	ALA	0	0.004	-0.027	93.612	0.000	0.000	0.000	0.000	0.000	0.000
286	A	934	ALA	0	0.000	-0.001	90.843	0.000	0.000	0.000	0.000	0.000	0.000
287	A	935	LEU	0	0.052	0.026	91.878	0.000	0.000	0.000	0.000	0.000	0.000
288	A	936	ILE	0	0.015	0.012	93.326	0.000	0.000	0.000	0.000	0.000	0.000
289	A	937	ARG	1	0.915	0.946	95.305	-0.017	-0.017	0.000	0.000	0.000	0.000
290	A	938	SER	0	-0.055	-0.008	93.000	0.000	0.000	0.000	0.000	0.000	0.000
291	A	939	VAL	0	-0.013	-0.002	95.159	0.000	0.000	0.000	0.000	0.000	0.000
292	A	940	LYS	1	0.845	0.936	97.725	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	941	GLU	-1	-0.924	-0.960	98.635	0.016	0.016	0.000	0.000	0.000	0.000
294	A	942	VAL	0	0.015	-0.002	97.815	0.000	0.000	0.000	0.000	0.000	0.000
295	A	943	SER	0	-0.018	0.014	101.277	0.000	0.000	0.000	0.000	0.000	0.000
296	A	944	LEU	0	-0.036	-0.029	103.519	0.000	0.000	0.000	0.000	0.000	0.000
297	A	945	ASP	-1	-0.912	-0.948	105.312	0.014	0.014	0.000	0.000	0.000	0.000
298	A	946	LEU	0	0.012	-0.013	105.683	0.000	0.000	0.000	0.000	0.000	0.000
299	A	947	GLU	-1	-0.760	-0.854	105.092	0.014	0.014	0.000	0.000	0.000	0.000
300	A	948	VAL	0	-0.006	0.008	103.309	0.000	0.000	0.000	0.000	0.000	0.000
301	A	949	LEU	0	0.023	0.022	100.053	0.000	0.000	0.000	0.000	0.000	0.000
302	A	950	ARG	1	0.795	0.859	100.386	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	951	LYS	1	0.752	0.871	98.713	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	952	GLU	-1	-0.886	-0.943	96.695	0.018	0.018	0.000	0.000	0.000	0.000
305	A	953	ILE	0	-0.061	-0.034	96.350	0.000	0.000	0.000	0.000	0.000	0.000
306	A	954	GLU	-1	-0.887	-0.926	95.821	0.016	0.016	0.000	0.000	0.000	0.000
307	A	955	ASP	-1	-0.827	-0.903	95.127	0.017	0.017	0.000	0.000	0.000	0.000
308	A	956	MET	0	-0.006	0.022	91.223	0.001	0.001	0.000	0.000	0.000	0.000
309	A	957	GLU	-1	-0.985	-1.019	91.097	0.016	0.016	0.000	0.000	0.000	0.000
310	A	958	ALA	0	-0.015	-0.002	91.607	0.000	0.000	0.000	0.000	0.000	0.000
311	A	959	GLU	-1	-0.946	-0.987	88.455	0.020	0.020	0.000	0.000	0.000	0.000
312	A	960	ILE	0	-0.041	-0.027	86.331	0.001	0.001	0.000	0.000	0.000	0.000
313	A	961	LYS	1	0.827	0.912	86.323	-0.018	-0.018	0.000	0.000	0.000	0.000
314	A	962	ALA	0	-0.032	-0.013	86.504	0.000	0.000	0.000	0.000	0.000	0.000
315	A	963	LEU	0	-0.034	-0.016	81.945	0.000	0.000	0.000	0.000	0.000	0.000
316	A	964	GLU	-1	-0.960	-0.925	81.571	0.020	0.020	0.000	0.000	0.000	0.000
317	A	965	PRO	0	-0.011	-0.027	78.984	0.000	0.000	0.000	0.000	0.000	0.000
318	A	966	VAL	0	0.030	0.014	78.098	0.001	0.001	0.000	0.000	0.000	0.000
319	A	967	ASN	0	0.002	-0.013	71.068	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	968	MET	0	-0.004	-0.011	74.563	0.000	0.000	0.000	0.000	0.000	0.000
321	A	969	LYS	1	0.961	0.984	70.518	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	970	ALA	0	0.041	0.041	70.178	0.001	0.001	0.000	0.000	0.000	0.000
323	A	971	ILE	0	-0.018	-0.010	69.989	0.001	0.001	0.000	0.000	0.000	0.000
324	A	972	GLU	-1	-0.903	-0.956	68.718	0.030	0.030	0.000	0.000	0.000	0.000
325	A	973	ASP	-1	-0.962	-0.986	66.247	0.031	0.031	0.000	0.000	0.000	0.000
326	A	974	PHE	0	-0.027	-0.027	65.132	0.001	0.001	0.000	0.000	0.000	0.000
327	A	975	GLU	-1	-0.872	-0.937	64.544	0.037	0.037	0.000	0.000	0.000	0.000
328	A	976	VAL	0	-0.052	-0.019	60.932	0.002	0.002	0.000	0.000	0.000	0.000
329	A	977	VAL	0	-0.020	-0.017	60.495	0.002	0.002	0.000	0.000	0.000	0.000
330	A	978	GLU	-1	-0.870	-0.937	59.998	0.045	0.045	0.000	0.000	0.000	0.000
331	A	979	ARG	1	0.940	0.973	58.626	-0.036	-0.036	0.000	0.000	0.000	0.000
332	A	980	ARG	1	0.989	1.002	53.427	-0.043	-0.043	0.000	0.000	0.000	0.000
333	A	981	TYR	0	0.010	-0.004	55.327	0.003	0.003	0.000	0.000	0.000	0.000
334	A	982	LEU	0	0.009	-0.020	55.532	0.003	0.003	0.000	0.000	0.000	0.000
335	A	983	GLU	-1	-0.943	-0.964	52.591	0.056	0.056	0.000	0.000	0.000	0.000
336	A	984	LEU	0	-0.052	-0.012	50.880	0.003	0.003	0.000	0.000	0.000	0.000
337	A	985	LYS	1	0.927	0.961	50.618	-0.053	-0.053	0.000	0.000	0.000	0.000
338	A	986	SER	0	-0.026	0.007	50.478	0.004	0.004	0.000	0.000	0.000	0.000
339	A	987	LYS	1	0.978	0.967	44.515	-0.068	-0.068	0.000	0.000	0.000	0.000
340	A	988	ARG	1	0.919	0.980	46.080	-0.064	-0.064	0.000	0.000	0.000	0.000
341	A	989	GLU	-1	-0.859	-0.929	45.742	0.082	0.082	0.000	0.000	0.000	0.000
342	A	990	LYS	1	0.857	0.934	44.042	-0.074	-0.074	0.000	0.000	0.000	0.000
343	A	991	LEU	0	0.007	0.002	40.911	0.003	0.003	0.000	0.000	0.000	0.000
344	A	992	GLU	-1	-0.941	-0.975	41.053	0.093	0.093	0.000	0.000	0.000	0.000
345	A	993	ALA	0	-0.033	-0.016	41.449	0.005	0.005	0.000	0.000	0.000	0.000
346	A	994	GLU	-1	-0.940	-0.976	36.940	0.115	0.115	0.000	0.000	0.000	0.000
347	A	995	LYS	1	0.952	0.972	36.842	-0.102	-0.102	0.000	0.000	0.000	0.000
348	A	996	GLU	-1	-0.924	-0.965	36.525	0.142	0.142	0.000	0.000	0.000	0.000
349	A	997	SER	0	0.014	0.010	34.629	0.010	0.010	0.000	0.000	0.000	0.000
350	A	998	ILE	0	-0.031	-0.019	31.364	0.013	0.013	0.000	0.000	0.000	0.000
351	A	999	ILE	0	-0.016	-0.007	31.796	0.013	0.013	0.000	0.000	0.000	0.000
352	A	1000	GLU	-1	-0.907	-0.947	32.429	0.168	0.168	0.000	0.000	0.000	0.000
353	A	1001	PHE	0	-0.022	-0.007	25.345	0.022	0.022	0.000	0.000	0.000	0.000
354	A	1002	ILE	0	-0.025	-0.025	27.838	0.024	0.024	0.000	0.000	0.000	0.000
355	A	1003	ASN	0	-0.079	-0.042	27.883	0.006	0.006	0.000	0.000	0.000	0.000
356	A	1004	GLU	-1	-0.932	-0.964	27.335	0.278	0.278	0.000	0.000	0.000	0.000
357	A	1005	ILE	0	0.006	0.014	22.487	0.031	0.031	0.000	0.000	0.000	0.000
358	A	1006	GLU	-1	-0.947	-0.973	23.523	0.257	0.257	0.000	0.000	0.000	0.000
359	A	1007	LYS	1	0.921	0.960	24.456	-0.213	-0.213	0.000	0.000	0.000	0.000
360	A	1008	GLU	-1	-0.885	-0.937	21.779	0.423	0.423	0.000	0.000	0.000	0.000
361	A	1009	LYS	1	0.839	0.911	19.641	-0.304	-0.304	0.000	0.000	0.000	0.000
362	A	1010	LYS	1	0.845	0.906	20.228	-0.233	-0.233	0.000	0.000	0.000	0.000
363	A	1011	ASN	0	-0.001	0.001	21.706	0.003	0.003	0.000	0.000	0.000	0.000
364	A	1012	VAL	0	-0.002	0.005	15.642	0.027	0.027	0.000	0.000	0.000	0.000
365	A	1013	PHE	0	0.028	0.019	17.400	0.053	0.053	0.000	0.000	0.000	0.000
366	A	1014	MET	0	0.009	0.008	18.482	0.013	0.013	0.000	0.000	0.000	0.000
367	A	1015	ARG	1	0.982	1.008	14.418	-0.836	-0.836	0.000	0.000	0.000	0.000
368	A	1016	THR	0	-0.063	-0.048	13.391	0.080	0.080	0.000	0.000	0.000	0.000
369	A	1017	LEU	0	-0.037	-0.013	15.998	-0.016	-0.016	0.000	0.000	0.000	0.000
370	A	1018	GLU	-1	-0.910	-0.980	18.303	0.331	0.331	0.000	0.000	0.000	0.000
371	A	1019	ALA	0	-0.073	-0.024	15.504	-0.030	-0.030	0.000	0.000	0.000	0.000
372	A	1020	ILE	0	0.032	0.010	12.678	-0.043	-0.043	0.000	0.000	0.000	0.000
373	A	1021	ALA	0	0.022	0.011	16.051	-0.058	-0.058	0.000	0.000	0.000	0.000
374	A	1022	LYS	1	0.947	0.979	19.080	-0.425	-0.425	0.000	0.000	0.000	0.000
375	A	1023	ASN	0	-0.005	-0.002	13.883	-0.070	-0.070	0.000	0.000	0.000	0.000
376	A	1024	PHE	0	-0.025	-0.021	17.701	-0.049	-0.049	0.000	0.000	0.000	0.000
377	A	1025	SER	0	-0.043	-0.018	18.964	-0.033	-0.033	0.000	0.000	0.000	0.000
378	A	1026	GLU	-1	-0.934	-0.963	19.587	0.266	0.266	0.000	0.000	0.000	0.000
379	A	1027	LEU	0	0.010	-0.002	15.481	-0.036	-0.036	0.000	0.000	0.000	0.000
380	A	1028	PHE	0	0.011	0.010	19.981	-0.033	-0.033	0.000	0.000	0.000	0.000
381	A	1029	ALA	0	-0.017	0.004	22.592	-0.021	-0.021	0.000	0.000	0.000	0.000
382	A	1030	LYS	1	0.878	0.950	21.292	-0.081	-0.081	0.000	0.000	0.000	0.000
383	A	1031	LEU	0	-0.023	-0.026	19.532	-0.023	-0.023	0.000	0.000	0.000	0.000
384	A	1032	SER	0	-0.047	-0.029	23.872	-0.019	-0.019	0.000	0.000	0.000	0.000
385	A	1033	PRO	0	0.005	0.018	27.252	0.008	0.008	0.000	0.000	0.000	0.000
386	A	1034	GLY	0	-0.001	-0.015	29.035	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	1035	GLY	0	-0.046	-0.013	29.051	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	1036	SER	0	-0.021	-0.022	26.614	0.012	0.012	0.000	0.000	0.000	0.000
389	A	1037	ALA	0	0.040	0.015	24.118	-0.014	-0.014	0.000	0.000	0.000	0.000
390	A	1038	ARG	1	0.938	0.972	24.549	-0.171	-0.171	0.000	0.000	0.000	0.000
391	A	1039	LEU	0	0.050	0.035	18.514	-0.013	-0.013	0.000	0.000	0.000	0.000
392	A	1040	ILE	0	-0.038	-0.017	23.099	0.005	0.005	0.000	0.000	0.000	0.000
393	A	1041	LEU	0	0.037	0.008	23.287	0.001	0.001	0.000	0.000	0.000	0.000
394	A	1042	GLU	-1	-0.881	-0.934	25.635	0.145	0.145	0.000	0.000	0.000	0.000
395	A	1043	ASN	0	0.027	0.019	27.427	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	1044	PRO	0	-0.030	-0.027	27.642	0.016	0.016	0.000	0.000	0.000	0.000
397	A	1045	GLU	-1	-0.954	-0.965	28.287	0.188	0.188	0.000	0.000	0.000	0.000
398	A	1046	ASP	-1	-0.823	-0.903	27.716	0.213	0.213	0.000	0.000	0.000	0.000
399	A	1047	PRO	0	0.016	-0.003	23.018	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	1048	PHE	0	-0.025	-0.031	19.558	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	1049	SER	0	-0.063	-0.020	23.723	-0.015	-0.015	0.000	0.000	0.000	0.000
402	A	1050	GLY	0	-0.006	0.002	25.646	-0.019	-0.019	0.000	0.000	0.000	0.000
403	A	1051	GLY	0	0.018	0.006	24.208	0.013	0.013	0.000	0.000	0.000	0.000
404	A	1052	LEU	0	-0.043	-0.025	19.355	0.017	0.017	0.000	0.000	0.000	0.000
405	A	1053	GLU	-1	-0.767	-0.848	23.382	0.117	0.117	0.000	0.000	0.000	0.000
406	A	1054	ILE	0	-0.028	-0.023	20.633	0.015	0.015	0.000	0.000	0.000	0.000
407	A	1055	GLU	-1	-0.893	-0.949	24.805	0.108	0.108	0.000	0.000	0.000	0.000
408	A	1056	ALA	0	0.012	0.007	26.119	0.012	0.012	0.000	0.000	0.000	0.000
409	A	1057	LYS	1	0.901	0.952	27.874	-0.088	-0.088	0.000	0.000	0.000	0.000
410	A	1058	PRO	0	0.021	0.012	30.017	0.002	0.002	0.000	0.000	0.000	0.000
411	A	1059	ALA	0	0.086	0.045	31.060	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	1060	GLY	0	-0.061	-0.039	33.451	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	1061	LYS	1	0.882	0.944	33.899	-0.044	-0.044	0.000	0.000	0.000	0.000
414	A	1062	ASP	-1	-0.888	-0.954	35.454	0.069	0.069	0.000	0.000	0.000	0.000
415	A	1063	VAL	0	-0.022	-0.011	31.837	0.000	0.000	0.000	0.000	0.000	0.000
416	A	1064	LYS	1	0.860	0.919	31.089	-0.069	-0.069	0.000	0.000	0.000	0.000
417	A	1065	ARG	1	0.884	0.913	28.880	-0.096	-0.096	0.000	0.000	0.000	0.000
418	A	1066	ILE	0	-0.019	-0.032	23.540	-0.011	-0.011	0.000	0.000	0.000	0.000
419	A	1067	GLU	-1	-0.828	-0.914	26.961	0.091	0.091	0.000	0.000	0.000	0.000
420	A	1068	ALA	0	-0.084	-0.028	29.447	-0.010	-0.010	0.000	0.000	0.000	0.000
421	A	1069	MET	0	-0.057	0.010	25.815	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	1070	SER	0	-0.007	-0.013	29.557	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	1071	GLY	0	0.004	-0.007	29.888	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	1072	GLY	0	0.058	0.014	27.386	0.002	0.002	0.000	0.000	0.000	0.000
425	A	1073	GLU	-1	-0.833	-0.906	26.329	0.065	0.065	0.000	0.000	0.000	0.000
426	A	1074	LYS	1	0.935	0.976	25.231	-0.010	-0.010	0.000	0.000	0.000	0.000
427	A	1075	ALA	0	-0.007	-0.003	22.830	0.007	0.007	0.000	0.000	0.000	0.000
428	A	1076	LEU	0	0.011	-0.004	21.470	0.004	0.004	0.000	0.000	0.000	0.000
429	A	1077	THR	0	0.031	0.017	21.376	0.018	0.018	0.000	0.000	0.000	0.000
430	A	1078	ALA	0	0.005	0.005	19.351	0.022	0.022	0.000	0.000	0.000	0.000
431	A	1079	LEU	0	0.010	0.000	16.589	0.017	0.017	0.000	0.000	0.000	0.000
432	A	1080	ALA	0	-0.001	0.018	16.429	0.017	0.017	0.000	0.000	0.000	0.000
433	A	1081	PHE	0	0.034	0.006	16.450	0.039	0.039	0.000	0.000	0.000	0.000
434	A	1082	ILE	0	0.012	0.005	12.222	0.051	0.051	0.000	0.000	0.000	0.000
435	A	1083	PHE	0	-0.009	-0.026	11.941	0.043	0.043	0.000	0.000	0.000	0.000
436	A	1084	ALA	0	-0.024	-0.011	12.473	0.062	0.062	0.000	0.000	0.000	0.000
437	A	1085	ILE	0	0.032	0.010	9.022	0.094	0.094	0.000	0.000	0.000	0.000
438	A	1086	GLN	0	-0.061	-0.037	7.980	0.160	0.160	0.000	0.000	0.000	0.000
439	A	1087	ARG	1	0.879	0.943	8.100	-0.166	-0.166	0.000	0.000	0.000	0.000
440	A	1088	PHE	0	-0.071	-0.021	9.941	0.102	0.102	0.000	0.000	0.000	0.000
441	A	1089	LYS	1	0.904	0.946	5.634	-2.132	-2.132	0.000	0.000	0.000	0.000
442	A	1090	PRO	0	0.013	0.028	3.908	-0.460	-0.166	0.001	-0.056	-0.239	0.000
443	A	1091	ALA	0	0.021	-0.002	2.693	-1.888	-0.105	0.604	-0.936	-1.450	-0.012
444	A	1092	PRO	0	0.006	0.000	2.058	-1.633	-1.555	6.711	-2.190	-4.600	0.006
445	A	1093	PHE	0	-0.025	-0.018	2.939	1.110	-0.439	0.074	1.790	-0.314	0.000
446	A	1094	TYR	0	0.001	0.017	6.682	0.154	0.154	0.000	0.000	0.000	0.000
447	A	1095	LEU	0	-0.055	-0.024	10.071	-0.058	-0.058	0.000	0.000	0.000	0.000
448	A	1096	PHE	0	-0.003	-0.002	13.314	0.048	0.048	0.000	0.000	0.000	0.000
449	A	1097	ASP	-1	-0.755	-0.888	16.581	-0.177	-0.177	0.000	0.000	0.000	0.000
450	A	1098	GLU	-1	-0.798	-0.912	19.712	-0.080	-0.080	0.000	0.000	0.000	0.000
451	A	1099	ILE	0	0.010	0.023	18.177	0.003	0.003	0.000	0.000	0.000	0.000
452	A	1100	ASP	-1	-0.868	-0.921	22.314	-0.084	-0.084	0.000	0.000	0.000	0.000
453	A	1101	ALA	0	-0.048	-0.027	24.551	0.006	0.006	0.000	0.000	0.000	0.000
454	A	1102	HIS	0	-0.095	-0.055	26.834	0.007	0.007	0.000	0.000	0.000	0.000
455	A	1103	LEU	0	-0.016	0.009	23.431	0.011	0.011	0.000	0.000	0.000	0.000
456	A	1104	ASP	-1	-0.804	-0.926	28.040	-0.013	-0.013	0.000	0.000	0.000	0.000
457	A	1105	ASP	-1	-0.899	-0.954	28.676	-0.040	-0.040	0.000	0.000	0.000	0.000
458	A	1106	ALA	0	-0.021	-0.014	28.249	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	1107	ASN	0	-0.007	-0.010	26.032	0.011	0.011	0.000	0.000	0.000	0.000
460	A	1108	VAL	0	-0.002	0.001	24.113	0.000	0.000	0.000	0.000	0.000	0.000
461	A	1109	LYS	1	0.925	0.973	23.343	0.032	0.032	0.000	0.000	0.000	0.000
462	A	1110	ARG	1	0.973	1.009	23.082	-0.028	-0.028	0.000	0.000	0.000	0.000
463	A	1111	VAL	0	0.004	0.012	19.024	0.006	0.006	0.000	0.000	0.000	0.000
464	A	1112	ALA	0	0.025	0.009	18.633	-0.009	-0.009	0.000	0.000	0.000	0.000
465	A	1113	ASP	-1	-0.891	-0.949	18.593	-0.055	-0.055	0.000	0.000	0.000	0.000
466	A	1114	LEU	0	-0.029	-0.009	16.073	0.003	0.003	0.000	0.000	0.000	0.000
467	A	1115	ILE	0	-0.016	-0.008	14.031	0.011	0.011	0.000	0.000	0.000	0.000
468	A	1116	LYS	1	0.920	0.967	13.779	0.125	0.125	0.000	0.000	0.000	0.000
469	A	1117	GLU	-1	-0.991	-0.992	14.646	0.022	0.022	0.000	0.000	0.000	0.000
470	A	1118	SER	0	-0.004	-0.023	10.923	0.032	0.032	0.000	0.000	0.000	0.000
471	A	1119	SER	0	-0.078	-0.035	9.687	-0.023	-0.023	0.000	0.000	0.000	0.000
472	A	1120	ARG	1	0.890	0.955	9.681	-0.230	-0.230	0.000	0.000	0.000	0.000
473	A	1121	GLU	-1	-0.906	-0.947	6.664	0.270	0.270	0.000	0.000	0.000	0.000
474	A	1122	SER	0	0.026	0.027	4.941	-0.228	-0.159	-0.001	-0.003	-0.065	0.000
475	A	1123	GLN	0	-0.025	-0.026	6.117	-0.061	-0.061	0.000	0.000	0.000	0.000
476	A	1124	PHE	0	0.001	-0.019	8.082	0.117	0.117	0.000	0.000	0.000	0.000
477	A	1125	ILE	0	-0.001	0.008	11.427	-0.005	-0.005	0.000	0.000	0.000	0.000
478	A	1126	VAL	0	0.014	-0.002	14.022	0.040	0.040	0.000	0.000	0.000	0.000
479	A	1127	ILE	0	-0.079	-0.043	17.302	-0.008	-0.008	0.000	0.000	0.000	0.000
480	A	1128	THR	0	0.041	-0.029	20.359	0.026	0.026	0.000	0.000	0.000	0.000
481	A	1129	LEU	0	-0.043	-0.037	23.300	-0.008	-0.008	0.000	0.000	0.000	0.000
482	A	1130	ARG	1	0.862	0.940	25.552	0.067	0.067	0.000	0.000	0.000	0.000
483	A	1131	ASP	-1	-0.795	-0.913	25.519	-0.105	-0.105	0.000	0.000	0.000	0.000
484	A	1132	VAL	0	-0.003	-0.016	25.165	-0.007	-0.007	0.000	0.000	0.000	0.000
485	A	1133	MET	0	0.005	0.016	20.248	-0.005	-0.005	0.000	0.000	0.000	0.000
486	A	1134	MET	0	-0.034	-0.014	21.397	-0.020	-0.020	0.000	0.000	0.000	0.000
487	A	1135	ALA	0	-0.058	-0.012	22.777	-0.015	-0.015	0.000	0.000	0.000	0.000
488	A	1136	ASN	0	-0.066	-0.033	19.938	0.006	0.006	0.000	0.000	0.000	0.000
489	A	1137	ALA	0	0.000	0.015	17.976	-0.016	-0.016	0.000	0.000	0.000	0.000
490	A	1138	ASP	-1	-0.863	-0.923	15.630	-0.368	-0.368	0.000	0.000	0.000	0.000
491	A	1139	LYS	1	0.886	0.938	17.317	0.477	0.477	0.000	0.000	0.000	0.000
492	A	1140	ILE	0	0.009	0.014	19.083	0.006	0.006	0.000	0.000	0.000	0.000
493	A	1141	ILE	0	-0.035	-0.017	19.401	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	1142	GLY	0	0.003	0.005	22.297	0.017	0.017	0.000	0.000	0.000	0.000
495	A	1143	VAL	0	0.009	-0.003	23.746	-0.011	-0.011	0.000	0.000	0.000	0.000
496	A	1144	SER	0	-0.032	-0.021	26.652	0.016	0.016	0.000	0.000	0.000	0.000
497	A	1145	MET	0	0.008	-0.017	30.366	-0.004	-0.004	0.000	0.000	0.000	0.000
498	A	1146	ARG	0	0.025	-0.165	32.862	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	1147	ASP	-1	-0.706	-0.840	35.948	-0.102	-0.102	0.000	0.000	0.000	0.000
500	A	1148	GLY	0	-0.011	-0.008	35.723	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	1149	VAL	0	-0.056	-0.008	31.091	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	1150	SER	0	0.012	-0.014	27.510	0.006	0.006	0.000	0.000	0.000	0.000
503	A	1151	ARG	0	-0.185	0.102	28.109	0.008	0.008	0.000	0.000	0.000	0.000
504	A	1152	VAL	0	0.017	0.003	23.260	0.006	0.006	0.000	0.000	0.000	0.000
505	A	1153	VAL	0	-0.017	-0.007	25.760	0.001	0.001	0.000	0.000	0.000	0.000
506	A	1154	SER	0	0.029	0.016	23.013	-0.018	-0.018	0.000	0.000	0.000	0.000
507	A	1155	LEU	0	-0.055	-0.028	24.315	0.017	0.017	0.000	0.000	0.000	0.000
508	A	1156	SER	0	0.002	-0.023	26.035	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	1157	LEU	0	0.122	0.074	25.507	0.005	0.005	0.000	0.000	0.000	0.000
510	A	1158	GLU	-1	-0.791	-0.905	27.100	-0.100	-0.100	0.000	0.000	0.000	0.000
511	A	1159	LYS	1	0.891	0.956	29.327	0.187	0.187	0.000	0.000	0.000	0.000
512	A	1160	ALA	0	0.001	-0.003	27.087	0.006	0.006	0.000	0.000	0.000	0.000
513	A	1161	MET	0	-0.008	0.005	29.140	0.003	0.003	0.000	0.000	0.000	0.000
514	A	1162	LYS	1	0.932	0.969	31.300	0.113	0.113	0.000	0.000	0.000	0.000
515	A	1163	ILE	0	-0.039	-0.013	31.555	0.004	0.004	0.000	0.000	0.000	0.000
516	A	1164	LEU	0	-0.065	-0.045	27.958	0.003	0.003	0.000	0.000	0.000	0.000
517	A	1165	GLU	-1	-0.894	-0.940	32.273	-0.082	-0.082	0.000	0.000	0.000	0.000
518	A	1166	GLU	-1	-0.924	-0.986	35.444	-0.082	-0.082	0.000	0.000	0.000	0.000
519	A	1167	ALA	0	-0.069	-0.032	34.363	0.005	0.005	0.000	0.000	0.000	0.000
520	A	1168	LYS	1	0.833	0.941	30.729	0.089	0.089	0.000	0.000	0.000	0.000
521	A	1169	LYS	1	0.960	0.991	37.083	0.071	0.071	0.000	0.000	0.000	0.000

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