FMO DATABASE

FMODB ID: 94812

Calculation Name: 2E1V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2E1V

Chain ID: A

ChEMBL ID:

UniProt ID: A4PHY4

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	444
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8397214.172666
FMO2-HF: Nuclear repulsion	8221571.398452
FMO2-HF: Total energy	-175642.774214
FMO2-MP2: Total energy	-176152.246584

3D Structure Molmil

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-3.538	1.393	1.309	-2.055	-4.187	-0.002

Interaction energy analysis for fragmet #1(A:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.011

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	8	THR	0	-0.018	-0.004	3.832	0.336	2.354	-0.026	-1.033	-0.960	0.000
4	A	9	VAL	0	-0.004	-0.009	6.133	-0.260	-0.260	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.040	-0.016	9.791	0.061	0.061	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.817	-0.892	12.189	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	12	GLN	0	0.012	0.031	13.731	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	13	SER	0	-0.037	-0.021	17.040	0.010	0.010	0.000	0.000	0.000	0.000
9	A	14	GLN	0	0.033	0.010	20.398	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.016	-0.004	23.091	0.000	0.000	0.000	0.000	0.000	0.000
11	A	16	SER	0	0.051	0.021	25.618	0.001	0.001	0.000	0.000	0.000	0.000
12	A	17	PRO	0	-0.023	0.004	29.278	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	18	PRO	0	-0.026	-0.003	32.091	0.003	0.003	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.025	0.027	34.079	0.002	0.002	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.897	-0.946	36.645	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.107	-0.067	36.335	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.047	-0.033	34.591	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.070	0.053	38.389	0.002	0.002	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.824	-0.924	38.643	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	25	LYS	1	0.863	0.933	38.001	0.024	0.024	0.000	0.000	0.000	0.000
21	A	26	SER	0	0.052	0.028	37.846	0.000	0.000	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.074	-0.002	35.944	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	GLN	0	-0.041	-0.025	38.322	0.002	0.002	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.003	0.001	35.096	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	30	THR	0	-0.012	0.002	38.584	0.002	0.002	0.000	0.000	0.000	0.000
26	A	31	PHE	0	0.073	0.005	38.506	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	32	PHE	0	-0.016	0.001	36.917	0.000	0.000	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.781	-0.893	34.370	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	34	PHE	0	0.019	-0.007	33.930	0.000	0.000	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.033	-0.008	32.350	0.003	0.003	0.000	0.000	0.000	0.000
31	A	36	TRP	0	-0.008	-0.001	29.097	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.014	0.027	29.847	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.735	0.825	29.320	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	39	SER	0	-0.085	-0.049	26.594	0.000	0.000	0.000	0.000	0.000	0.000
35	A	40	PRO	0	0.018	0.014	21.479	0.004	0.004	0.000	0.000	0.000	0.000
36	A	41	PRO	0	-0.010	-0.011	19.357	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	42	ILE	0	-0.046	-0.014	20.623	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	43	ASN	0	0.011	-0.015	15.697	0.007	0.007	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.049	-0.036	17.814	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	45	LEU	0	0.048	0.035	11.754	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	46	PHE	0	-0.050	-0.014	15.942	0.037	0.037	0.000	0.000	0.000	0.000
42	A	47	PHE	0	0.044	0.023	10.559	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	48	TYR	0	-0.028	-0.040	15.771	0.049	0.049	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.866	-0.938	16.080	-0.302	-0.302	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.024	-0.028	17.001	0.034	0.034	0.000	0.000	0.000	0.000
46	A	51	PRO	0	0.026	0.042	16.964	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.033	-0.016	14.885	0.029	0.029	0.000	0.000	0.000	0.000
48	A	53	THR	0	0.053	0.025	15.141	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.977	0.964	8.946	0.444	0.444	0.000	0.000	0.000	0.000
50	A	55	SER	0	0.017	0.005	14.786	0.010	0.010	0.000	0.000	0.000	0.000
51	A	56	GLN	0	0.046	0.040	18.413	0.019	0.019	0.000	0.000	0.000	0.000
52	A	57	PHE	0	0.018	0.004	14.232	0.004	0.004	0.000	0.000	0.000	0.000
53	A	58	THR	0	-0.006	-0.004	16.426	0.010	0.010	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.918	-0.963	18.539	-0.092	-0.092	0.000	0.000	0.000	0.000
55	A	60	THR	0	-0.034	-0.029	21.493	0.007	0.007	0.000	0.000	0.000	0.000
56	A	61	VAL	0	-0.038	-0.003	17.856	0.006	0.006	0.000	0.000	0.000	0.000
57	A	62	VAL	0	0.029	0.019	17.363	0.007	0.007	0.000	0.000	0.000	0.000
58	A	63	PRO	0	0.002	0.001	20.025	0.012	0.012	0.000	0.000	0.000	0.000
59	A	64	ASN	0	0.042	0.015	23.470	0.018	0.018	0.000	0.000	0.000	0.000
60	A	65	ILE	0	-0.016	0.019	19.304	0.007	0.007	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.841	0.900	20.709	0.083	0.083	0.000	0.000	0.000	0.000
62	A	67	HIS	0	0.026	0.016	24.254	0.007	0.007	0.000	0.000	0.000	0.000
63	A	68	SER	0	0.030	-0.004	25.311	0.004	0.004	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.019	0.014	22.815	0.006	0.006	0.000	0.000	0.000	0.000
65	A	70	SER	0	0.007	-0.018	26.420	0.008	0.008	0.000	0.000	0.000	0.000
66	A	71	ILE	0	-0.005	-0.010	28.979	0.006	0.006	0.000	0.000	0.000	0.000
67	A	72	THR	0	-0.026	-0.030	28.616	0.003	0.003	0.000	0.000	0.000	0.000
68	A	73	LEU	0	0.007	-0.015	26.791	0.003	0.003	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.905	0.977	30.839	0.049	0.049	0.000	0.000	0.000	0.000
70	A	75	HIS	0	-0.072	-0.046	33.792	0.005	0.005	0.000	0.000	0.000	0.000
71	A	76	PHE	0	-0.040	-0.017	31.134	0.001	0.001	0.000	0.000	0.000	0.000
72	A	77	TYR	0	0.056	-0.008	31.619	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	78	PRO	0	-0.016	-0.004	32.334	0.001	0.001	0.000	0.000	0.000	0.000
74	A	79	PHE	0	-0.019	-0.019	26.151	0.001	0.001	0.000	0.000	0.000	0.000
75	A	80	VAL	0	0.002	0.021	27.299	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.016	0.018	29.128	0.006	0.006	0.000	0.000	0.000	0.000
77	A	82	LYS	1	0.856	0.917	27.596	0.007	0.007	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.001	0.001	29.966	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	VAL	0	-0.009	-0.008	31.789	0.004	0.004	0.000	0.000	0.000	0.000
80	A	85	VAL	0	0.017	0.010	33.178	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	86	TYR	0	-0.038	-0.081	35.740	0.004	0.004	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.048	0.031	39.004	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.019	-0.008	40.215	0.000	0.000	0.000	0.000	0.000	0.000
84	A	89	PRO	0	0.024	0.005	42.941	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	90	THR	0	-0.059	-0.012	44.211	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	91	LYS	1	0.940	0.965	42.447	0.000	0.000	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.933	0.966	41.141	0.013	0.013	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.003	0.006	35.807	0.000	0.000	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.815	-0.862	36.846	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.028	-0.005	32.505	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	CYS	0	-0.025	-0.014	34.481	0.001	0.001	0.000	0.000	0.000	0.000
92	A	97	TYR	0	-0.015	-0.007	32.368	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	98	VAL	0	-0.027	-0.009	34.186	0.001	0.001	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.927	-0.961	34.292	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	100	GLY	0	-0.006	-0.006	32.960	0.004	0.004	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.900	-0.936	30.151	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	102	SER	0	-0.027	-0.044	25.428	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.063	-0.025	22.279	0.002	0.002	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.014	0.018	19.430	0.000	0.000	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.017	-0.017	18.334	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	106	THR	0	-0.004	-0.006	12.639	0.021	0.021	0.000	0.000	0.000	0.000
102	A	107	PHE	0	0.012	-0.002	14.074	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.021	0.004	8.663	0.079	0.079	0.000	0.000	0.000	0.000
104	A	109	GLU	-1	-0.873	-0.937	7.101	-0.572	-0.572	0.000	0.000	0.000	0.000
105	A	110	CYS	0	0.001	0.017	3.591	-0.410	-0.149	0.004	-0.096	-0.170	0.000
106	A	111	ASN	0	-0.050	-0.040	2.773	0.099	1.157	0.249	-0.401	-0.906	0.001
107	A	112	LEU	0	-0.007	-0.011	2.544	-1.025	0.255	1.079	-0.392	-1.967	-0.002
108	A	113	ASP	-1	-0.766	-0.857	4.173	-0.385	-0.351	0.001	-0.024	-0.011	0.000
109	A	114	LEU	0	0.006	-0.007	7.863	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.038	-0.030	10.137	0.044	0.044	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.991	-0.985	7.573	-0.399	-0.399	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.050	-0.033	7.171	0.003	0.003	0.000	0.000	0.000	0.000
113	A	118	THR	0	-0.013	-0.001	11.265	0.063	0.063	0.000	0.000	0.000	0.000
114	A	119	GLY	0	0.031	0.026	14.653	0.045	0.045	0.000	0.000	0.000	0.000
115	A	120	ASN	0	0.011	-0.016	16.697	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	121	HIS	0	0.047	0.035	17.478	0.015	0.015	0.000	0.000	0.000	0.000
117	A	122	PRO	0	0.021	0.008	16.175	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.820	0.912	11.188	0.298	0.298	0.000	0.000	0.000	0.000
119	A	124	ASN	0	-0.007	-0.007	8.782	0.004	0.004	0.000	0.000	0.000	0.000
120	A	125	CYS	0	-0.025	-0.010	9.704	-0.091	-0.091	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.833	-0.935	7.258	-0.225	-0.225	0.000	0.000	0.000	0.000
122	A	127	LYS	1	0.941	0.982	5.081	0.393	0.393	0.000	0.000	0.000	0.000
123	A	128	PHE	0	-0.009	-0.007	6.185	-0.271	-0.271	0.000	0.000	0.000	0.000
124	A	129	TYR	0	-0.080	-0.070	7.903	0.049	0.049	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.905	-0.934	4.000	-2.133	-1.853	0.002	-0.109	-0.173	-0.001
126	A	131	LEU	0	0.023	0.010	6.706	0.019	0.019	0.000	0.000	0.000	0.000
127	A	132	VAL	0	-0.059	-0.032	9.351	0.096	0.096	0.000	0.000	0.000	0.000
128	A	133	PRO	0	0.018	0.051	12.399	0.032	0.032	0.000	0.000	0.000	0.000
129	A	134	ILE	0	0.046	0.021	14.108	0.006	0.006	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.024	-0.006	16.304	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	136	GLY	0	0.021	0.002	19.852	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.971	-0.980	20.786	0.063	0.063	0.000	0.000	0.000	0.000
133	A	138	SER	0	-0.038	-0.021	22.839	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	139	THR	0	0.000	-0.001	26.505	0.004	0.004	0.000	0.000	0.000	0.000
135	A	140	ARG	1	0.865	0.909	28.026	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.010	0.003	32.055	0.002	0.002	0.000	0.000	0.000	0.000
137	A	142	SER	0	0.005	-0.010	35.507	0.000	0.000	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.909	-0.947	38.985	0.007	0.007	0.000	0.000	0.000	0.000
139	A	144	CYS	0	-0.060	-0.025	36.422	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.040	-0.001	29.187	0.004	0.004	0.000	0.000	0.000	0.000
141	A	146	LYS	1	0.955	0.975	30.857	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.005	0.000	25.842	0.005	0.005	0.000	0.000	0.000	0.000
143	A	148	PRO	0	0.028	0.026	23.594	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	149	LEU	0	0.020	0.003	25.446	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	150	PHE	0	-0.015	-0.022	23.109	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	151	SER	0	0.004	0.004	18.756	0.004	0.004	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.017	-0.004	17.660	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	153	GLN	0	-0.053	-0.030	9.014	0.136	0.136	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.023	-0.005	14.502	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	155	THR	0	0.046	0.014	7.896	0.020	0.020	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.021	-0.004	11.010	0.026	0.026	0.000	0.000	0.000	0.000
152	A	157	PHE	0	0.062	0.032	7.161	-0.236	-0.236	0.000	0.000	0.000	0.000
153	A	158	PRO	0	0.013	-0.003	8.370	0.172	0.172	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.076	-0.055	11.391	0.036	0.036	0.000	0.000	0.000	0.000
155	A	160	GLN	0	-0.037	-0.020	10.013	-0.052	-0.052	0.000	0.000	0.000	0.000
156	A	161	GLY	0	0.060	0.017	13.351	0.048	0.048	0.000	0.000	0.000	0.000
157	A	162	ILE	0	-0.044	-0.005	13.284	-0.052	-0.052	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.010	0.014	11.412	0.037	0.037	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.002	-0.003	13.420	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	GLY	0	0.027	0.013	14.282	0.002	0.002	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.051	-0.035	15.176	0.033	0.033	0.000	0.000	0.000	0.000
162	A	167	THR	0	-0.007	-0.018	16.534	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	168	ASN	0	-0.028	-0.021	19.361	0.002	0.002	0.000	0.000	0.000	0.000
164	A	169	HIS	0	0.099	0.059	22.959	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	170	HIS	1	0.879	0.942	25.414	0.052	0.052	0.000	0.000	0.000	0.000
166	A	171	CYS	0	-0.029	-0.004	27.657	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.021	0.015	27.049	0.002	0.002	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.029	-0.004	29.871	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	ASP	-1	-0.801	-0.868	29.417	-0.061	-0.061	0.000	0.000	0.000	0.000
170	A	175	ALA	0	-0.011	-0.024	28.290	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	176	SER	0	0.014	0.008	29.255	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	177	THR	0	0.044	0.029	30.713	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.970	0.988	24.432	0.101	0.101	0.000	0.000	0.000	0.000
174	A	179	PHE	0	0.001	0.001	27.838	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	180	CYS	0	-0.081	-0.038	29.322	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	181	PHE	0	0.068	0.037	24.788	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	182	LEU	0	0.023	0.007	23.351	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	183	LYS	1	0.915	0.973	27.230	0.070	0.070	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.022	0.005	30.226	0.000	0.000	0.000	0.000	0.000	0.000
180	A	185	TRP	0	0.026	0.008	21.055	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	186	THR	0	-0.044	-0.036	25.088	0.001	0.001	0.000	0.000	0.000	0.000
182	A	187	SER	0	-0.077	-0.025	27.508	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	ILE	0	0.011	0.018	30.028	0.002	0.002	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.016	-0.001	25.893	0.002	0.002	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.893	0.944	27.978	0.106	0.106	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.115	-0.053	29.441	0.003	0.003	0.000	0.000	0.000	0.000
187	A	192	GLY	0	0.014	0.008	30.377	0.006	0.006	0.000	0.000	0.000	0.000
188	A	193	ASN	0	-0.061	-0.037	27.909	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	ASN	0	0.051	0.030	31.005	0.008	0.008	0.000	0.000	0.000	0.000
190	A	195	ASP	-1	-0.801	-0.903	34.261	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	196	GLU	-1	-0.897	-0.942	35.770	-0.047	-0.047	0.000	0.000	0.000	0.000
192	A	197	SER	0	0.006	-0.008	36.149	0.003	0.003	0.000	0.000	0.000	0.000
193	A	198	PHE	0	-0.013	-0.014	34.636	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.019	-0.003	36.743	0.002	0.002	0.000	0.000	0.000	0.000
195	A	200	ALA	0	-0.011	0.025	39.907	0.003	0.003	0.000	0.000	0.000	0.000
196	A	201	ASN	0	-0.020	-0.013	39.154	0.004	0.004	0.000	0.000	0.000	0.000
197	A	202	GLY	0	-0.037	-0.004	37.044	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.088	-0.051	36.634	0.002	0.002	0.000	0.000	0.000	0.000
199	A	204	ARG	1	0.950	0.950	36.445	0.040	0.040	0.000	0.000	0.000	0.000
200	A	205	PRO	0	0.001	0.013	35.397	0.001	0.001	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.013	-0.012	37.537	0.003	0.003	0.000	0.000	0.000	0.000
202	A	207	TYR	0	0.017	-0.028	35.612	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	ASP	-1	-0.880	-0.914	40.621	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	209	ARG	1	0.793	0.886	38.681	0.030	0.030	0.000	0.000	0.000	0.000
205	A	210	ILE	0	-0.004	-0.011	43.592	0.002	0.002	0.000	0.000	0.000	0.000
206	A	211	ILE	0	-0.021	0.009	41.007	0.001	0.001	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.976	0.982	44.541	0.016	0.016	0.000	0.000	0.000	0.000
208	A	213	TYR	0	0.058	0.019	45.656	0.001	0.001	0.000	0.000	0.000	0.000
209	A	214	PRO	0	0.006	0.004	46.152	0.000	0.000	0.000	0.000	0.000	0.000
210	A	215	MET	0	0.029	0.002	46.920	0.001	0.001	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.023	0.014	44.055	0.001	0.001	0.000	0.000	0.000	0.000
212	A	217	ASP	-1	-0.844	-0.930	42.317	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.904	-0.956	42.201	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	219	ALA	0	-0.003	0.002	43.704	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	TYR	0	0.008	-0.025	38.138	0.001	0.001	0.000	0.000	0.000	0.000
216	A	221	LEU	0	0.014	0.014	37.849	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	LYS	1	0.933	0.977	39.219	0.005	0.005	0.000	0.000	0.000	0.000
218	A	223	ARG	1	0.944	0.985	37.208	0.019	0.019	0.000	0.000	0.000	0.000
219	A	224	ALA	0	-0.044	-0.011	34.733	0.000	0.000	0.000	0.000	0.000	0.000
220	A	225	LYS	1	0.940	0.983	34.473	0.002	0.002	0.000	0.000	0.000	0.000
221	A	226	VAL	0	0.061	0.036	36.399	0.001	0.001	0.000	0.000	0.000	0.000
222	A	227	GLU	-1	-0.902	-0.947	37.617	0.003	0.003	0.000	0.000	0.000	0.000
223	A	228	SER	0	0.059	0.036	36.344	0.001	0.001	0.000	0.000	0.000	0.000
224	A	229	PHE	0	-0.029	-0.008	29.714	0.002	0.002	0.000	0.000	0.000	0.000
225	A	230	ASN	0	-0.006	-0.018	32.200	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	GLU	-1	-0.925	-0.943	32.057	0.024	0.024	0.000	0.000	0.000	0.000
227	A	232	ASP	-1	-0.790	-0.889	31.196	0.017	0.017	0.000	0.000	0.000	0.000
228	A	233	TYR	0	-0.097	-0.042	24.455	0.003	0.003	0.000	0.000	0.000	0.000
229	A	234	VAL	0	0.031	0.009	24.067	0.006	0.006	0.000	0.000	0.000	0.000
230	A	235	THR	0	-0.031	-0.020	20.024	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	236	GLN	0	0.014	-0.006	19.692	0.004	0.004	0.000	0.000	0.000	0.000
232	A	237	SER	0	-0.009	-0.008	14.641	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.003	0.018	12.778	0.019	0.019	0.000	0.000	0.000	0.000
234	A	239	ALA	0	0.007	-0.002	10.243	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.014	0.038	8.464	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	241	PRO	0	-0.029	-0.017	8.196	0.049	0.049	0.000	0.000	0.000	0.000
237	A	242	SER	0	-0.010	-0.029	9.311	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	243	ASP	-1	-0.901	-0.949	11.337	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	244	LYS	1	0.916	0.956	13.905	0.031	0.031	0.000	0.000	0.000	0.000
240	A	245	LEU	0	0.010	0.000	13.027	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	246	ARG	1	0.837	0.893	13.296	0.258	0.258	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.032	-0.007	15.673	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	248	THR	0	-0.005	-0.005	18.509	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	249	PHE	0	0.024	0.009	21.054	0.002	0.002	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.027	0.009	24.274	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.016	0.001	27.322	0.008	0.008	0.000	0.000	0.000	0.000
247	A	252	THR	0	0.076	0.032	30.960	0.001	0.001	0.000	0.000	0.000	0.000
248	A	253	ARG	1	1.005	0.985	32.821	0.062	0.062	0.000	0.000	0.000	0.000
249	A	254	ALA	0	-0.074	-0.035	36.097	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	VAL	0	0.089	0.050	33.956	0.004	0.004	0.000	0.000	0.000	0.000
251	A	256	ILE	0	0.005	-0.001	33.134	0.004	0.004	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.029	-0.031	37.086	0.004	0.004	0.000	0.000	0.000	0.000
253	A	258	GLN	0	0.019	0.023	39.707	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	LEU	0	-0.014	-0.006	35.587	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	LYS	1	0.911	0.948	40.084	0.052	0.052	0.000	0.000	0.000	0.000
256	A	261	ASP	-1	-0.897	-0.945	42.024	-0.038	-0.038	0.000	0.000	0.000	0.000
257	A	262	ARG	1	0.892	0.950	42.963	0.039	0.039	0.000	0.000	0.000	0.000
258	A	263	VAL	0	0.017	0.004	41.577	0.002	0.002	0.000	0.000	0.000	0.000
259	A	264	LEU	0	-0.023	-0.011	44.725	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	ALA	0	-0.030	-0.002	47.633	0.002	0.002	0.000	0.000	0.000	0.000
261	A	266	GLN	0	-0.048	-0.018	47.045	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LEU	0	-0.060	-0.043	45.532	0.002	0.002	0.000	0.000	0.000	0.000
263	A	268	PRO	0	0.028	0.023	49.255	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	269	THR	0	-0.030	-0.024	51.746	0.000	0.000	0.000	0.000	0.000	0.000
265	A	270	LEU	0	-0.057	-0.005	44.199	0.001	0.001	0.000	0.000	0.000	0.000
266	A	271	GLU	-1	-0.902	-0.956	48.579	-0.026	-0.026	0.000	0.000	0.000	0.000
267	A	272	TYR	0	-0.062	-0.025	40.420	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.033	0.015	42.427	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	274	SER	0	-0.033	-0.017	39.076	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	275	SER	0	0.048	-0.010	36.323	0.001	0.001	0.000	0.000	0.000	0.000
271	A	276	PHE	0	0.027	0.026	31.085	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	277	THR	0	0.055	0.022	34.755	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	278	VAL	0	0.032	0.025	36.768	0.001	0.001	0.000	0.000	0.000	0.000
274	A	279	ALA	0	0.040	0.016	31.751	0.000	0.000	0.000	0.000	0.000	0.000
275	A	280	CYS	0	-0.050	-0.019	32.048	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.025	0.016	33.120	0.001	0.001	0.000	0.000	0.000	0.000
277	A	282	TYR	0	-0.040	-0.044	31.106	0.005	0.005	0.000	0.000	0.000	0.000
278	A	283	ILE	0	0.023	0.007	26.472	0.001	0.001	0.000	0.000	0.000	0.000
279	A	284	TRP	0	-0.019	0.000	30.290	0.001	0.001	0.000	0.000	0.000	0.000
280	A	285	SER	0	-0.003	-0.043	32.492	0.002	0.002	0.000	0.000	0.000	0.000
281	A	286	CYS	0	-0.057	-0.019	29.293	0.002	0.002	0.000	0.000	0.000	0.000
282	A	287	ILE	0	0.023	0.011	27.225	0.002	0.002	0.000	0.000	0.000	0.000
283	A	288	ALA	0	-0.026	-0.008	29.625	0.004	0.004	0.000	0.000	0.000	0.000
284	A	289	LYS	1	0.879	0.953	32.255	0.047	0.047	0.000	0.000	0.000	0.000
285	A	290	SER	0	-0.017	0.016	26.828	0.002	0.002	0.000	0.000	0.000	0.000
286	A	291	ARG	1	0.830	0.891	27.397	0.028	0.028	0.000	0.000	0.000	0.000
287	A	292	ASN	0	0.001	0.008	30.209	0.004	0.004	0.000	0.000	0.000	0.000
288	A	293	ASP	-1	-0.745	-0.792	32.394	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	294	LYS	1	0.915	0.956	34.407	0.007	0.007	0.000	0.000	0.000	0.000
290	A	295	LEU	0	-0.021	-0.008	36.228	0.000	0.000	0.000	0.000	0.000	0.000
291	A	296	GLN	0	-0.013	-0.003	31.476	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	297	LEU	0	0.033	0.020	33.188	0.001	0.001	0.000	0.000	0.000	0.000
293	A	298	PHE	0	0.012	-0.005	29.881	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	299	GLY	0	0.034	0.002	31.898	0.003	0.003	0.000	0.000	0.000	0.000
295	A	300	PHE	0	-0.012	0.000	31.358	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.011	0.017	29.929	0.004	0.004	0.000	0.000	0.000	0.000
297	A	302	ILE	0	-0.015	-0.007	33.138	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	303	ASP	-1	-0.887	-0.941	35.161	-0.050	-0.050	0.000	0.000	0.000	0.000
299	A	304	ARG	1	0.852	0.891	36.606	0.032	0.032	0.000	0.000	0.000	0.000
300	A	305	ARG	1	0.827	0.904	35.055	0.053	0.053	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.012	0.001	41.078	0.002	0.002	0.000	0.000	0.000	0.000
302	A	307	ARG	1	0.909	0.954	42.299	0.040	0.040	0.000	0.000	0.000	0.000
303	A	308	MET	0	-0.020	0.015	43.244	0.002	0.002	0.000	0.000	0.000	0.000
304	A	309	LYS	1	0.911	0.988	45.810	0.026	0.026	0.000	0.000	0.000	0.000
305	A	310	PRO	0	0.017	-0.007	49.556	0.001	0.001	0.000	0.000	0.000	0.000
306	A	311	PRO	0	0.002	-0.011	46.262	0.000	0.000	0.000	0.000	0.000	0.000
307	A	312	ILE	0	-0.006	0.006	41.335	0.001	0.001	0.000	0.000	0.000	0.000
308	A	313	PRO	0	0.029	0.008	42.518	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	314	THR	0	0.026	-0.007	37.270	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	ALA	0	-0.001	-0.002	37.546	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	316	TYR	0	-0.032	0.004	38.139	0.001	0.001	0.000	0.000	0.000	0.000
312	A	317	PHE	0	0.024	0.013	31.778	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	318	GLY	0	0.080	0.032	34.311	0.004	0.004	0.000	0.000	0.000	0.000
314	A	319	ASN	0	-0.110	-0.087	31.693	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	320	CYS	0	-0.051	-0.016	34.820	0.004	0.004	0.000	0.000	0.000	0.000
316	A	321	VAL	0	-0.031	-0.012	32.573	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	322	GLY	0	0.023	0.001	35.853	0.004	0.004	0.000	0.000	0.000	0.000
318	A	323	GLY	0	-0.018	-0.012	35.442	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	324	CYS	0	0.014	0.036	35.960	0.003	0.003	0.000	0.000	0.000	0.000
320	A	325	ALA	0	0.031	0.007	35.850	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	326	ALA	0	0.013	0.030	36.763	0.002	0.002	0.000	0.000	0.000	0.000
322	A	327	ILE	0	0.056	0.016	37.040	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	328	ALA	0	-0.011	-0.004	38.308	0.001	0.001	0.000	0.000	0.000	0.000
324	A	329	LYS	1	0.964	0.985	38.393	0.017	0.017	0.000	0.000	0.000	0.000
325	A	330	THR	0	0.052	0.004	35.070	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	331	ASN	0	0.018	-0.001	37.637	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.063	-0.032	40.359	0.000	0.000	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.054	0.042	35.704	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	334	ILE	0	0.022	0.042	35.760	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	335	GLY	0	0.009	-0.013	37.139	0.001	0.001	0.000	0.000	0.000	0.000
331	A	336	LYS	1	0.957	0.962	38.887	0.034	0.034	0.000	0.000	0.000	0.000
332	A	337	GLU	-1	-0.815	-0.913	40.923	-0.028	-0.028	0.000	0.000	0.000	0.000
333	A	338	GLY	0	-0.001	0.019	39.441	0.000	0.000	0.000	0.000	0.000	0.000
334	A	339	PHE	0	0.004	-0.007	36.820	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	340	ILE	0	0.000	0.007	38.866	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.024	-0.013	41.709	0.001	0.001	0.000	0.000	0.000	0.000
337	A	342	ALA	0	0.004	0.005	37.223	0.000	0.000	0.000	0.000	0.000	0.000
338	A	343	ALA	0	0.002	-0.013	39.299	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	344	LYS	1	0.940	0.979	40.495	0.024	0.024	0.000	0.000	0.000	0.000
340	A	345	LEU	0	0.003	0.007	40.732	0.001	0.001	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.023	-0.008	35.682	0.000	0.000	0.000	0.000	0.000	0.000
342	A	347	GLY	0	-0.003	-0.002	39.871	0.000	0.000	0.000	0.000	0.000	0.000
343	A	348	GLU	-1	-0.918	-0.973	42.745	-0.025	-0.025	0.000	0.000	0.000	0.000
344	A	349	ASN	0	0.014	-0.009	40.980	0.001	0.001	0.000	0.000	0.000	0.000
345	A	350	LEU	0	-0.012	-0.017	38.815	0.000	0.000	0.000	0.000	0.000	0.000
346	A	351	HIS	0	0.015	0.006	41.941	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	352	LYN	0	0.034	0.026	45.490	0.001	0.001	0.000	0.000	0.000	0.000
348	A	353	THR	0	0.012	0.002	40.649	0.001	0.001	0.000	0.000	0.000	0.000
349	A	354	LEU	0	-0.095	-0.058	41.397	0.000	0.000	0.000	0.000	0.000	0.000
350	A	355	THR	0	-0.046	-0.033	44.931	0.000	0.000	0.000	0.000	0.000	0.000
351	A	356	ASP	-1	-0.728	-0.828	46.225	-0.022	-0.022	0.000	0.000	0.000	0.000
352	A	357	TYR	0	-0.059	-0.050	40.241	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	358	LYS	1	0.829	0.919	46.458	0.029	0.029	0.000	0.000	0.000	0.000
354	A	359	ASP	-1	-0.877	-0.929	49.579	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	360	GLY	0	-0.059	-0.023	49.126	0.001	0.001	0.000	0.000	0.000	0.000
356	A	361	VAL	0	-0.025	-0.003	46.592	0.001	0.001	0.000	0.000	0.000	0.000
357	A	362	LEU	0	-0.035	-0.013	44.855	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	363	LYS	1	0.955	0.975	43.240	0.016	0.016	0.000	0.000	0.000	0.000
359	A	364	ASP	-1	-0.845	-0.870	41.226	-0.023	-0.023	0.000	0.000	0.000	0.000
360	A	365	ASH	0	-0.145	-0.146	40.300	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	366	MET	0	0.005	-0.001	43.594	0.000	0.000	0.000	0.000	0.000	0.000
362	A	367	GLU	-1	-0.895	-0.943	41.208	-0.020	-0.020	0.000	0.000	0.000	0.000
363	A	368	SER	0	-0.036	-0.010	43.548	0.001	0.001	0.000	0.000	0.000	0.000
364	A	369	PHE	0	-0.029	-0.076	39.152	0.001	0.001	0.000	0.000	0.000	0.000
365	A	370	ASN	0	-0.103	-0.048	41.068	0.000	0.000	0.000	0.000	0.000	0.000
366	A	371	ASP	-1	-0.742	-0.831	41.906	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	372	LEU	0	-0.012	-0.013	36.574	0.000	0.000	0.000	0.000	0.000	0.000
368	A	373	VAL	0	-0.066	-0.029	40.217	0.001	0.001	0.000	0.000	0.000	0.000
369	A	374	SER	0	-0.026	-0.004	41.945	0.001	0.001	0.000	0.000	0.000	0.000
370	A	375	GLU	-1	-0.955	-0.972	43.555	-0.014	-0.014	0.000	0.000	0.000	0.000
371	A	376	GLY	0	-0.026	-0.011	41.837	0.000	0.000	0.000	0.000	0.000	0.000
372	A	377	MET	0	-0.027	-0.018	36.813	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	378	PRO	0	-0.019	-0.013	34.188	0.000	0.000	0.000	0.000	0.000	0.000
374	A	379	THR	0	-0.026	-0.045	33.184	0.002	0.002	0.000	0.000	0.000	0.000
375	A	380	THR	0	-0.009	-0.018	28.495	0.000	0.000	0.000	0.000	0.000	0.000
376	A	381	MET	0	-0.022	-0.006	29.385	0.002	0.002	0.000	0.000	0.000	0.000
377	A	382	THR	0	0.005	0.011	26.599	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	383	TRP	0	-0.013	-0.007	27.446	0.004	0.004	0.000	0.000	0.000	0.000
379	A	384	VAL	0	-0.006	-0.005	26.703	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	385	SER	0	-0.025	-0.011	23.123	0.005	0.005	0.000	0.000	0.000	0.000
381	A	386	GLY	0	0.051	0.010	25.794	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	387	THR	0	-0.039	-0.053	27.217	0.010	0.010	0.000	0.000	0.000	0.000
383	A	388	PRO	0	0.062	0.049	29.827	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	389	LYS	1	0.925	0.967	30.815	0.067	0.067	0.000	0.000	0.000	0.000
385	A	390	LEU	0	-0.041	-0.001	29.894	0.002	0.002	0.000	0.000	0.000	0.000
386	A	391	ARG	1	0.944	0.980	29.000	0.081	0.081	0.000	0.000	0.000	0.000
387	A	392	PHE	0	0.036	-0.004	24.091	0.001	0.001	0.000	0.000	0.000	0.000
388	A	393	TYR	0	0.036	0.009	21.536	-0.013	-0.013	0.000	0.000	0.000	0.000
389	A	394	ASP	-1	-0.852	-0.951	25.233	-0.109	-0.109	0.000	0.000	0.000	0.000
390	A	395	MET	0	-0.101	-0.039	23.937	0.009	0.009	0.000	0.000	0.000	0.000
391	A	396	ASP	-1	-0.786	-0.876	23.859	-0.157	-0.157	0.000	0.000	0.000	0.000
392	A	397	PHE	0	0.050	-0.006	21.758	0.013	0.013	0.000	0.000	0.000	0.000
393	A	398	GLY	0	-0.010	-0.001	24.642	0.006	0.006	0.000	0.000	0.000	0.000
394	A	399	TRP	0	-0.035	-0.017	18.912	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	400	GLY	0	0.039	0.039	23.270	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	401	LYS	1	0.855	0.922	23.627	0.109	0.109	0.000	0.000	0.000	0.000
397	A	402	PRO	0	-0.035	-0.006	20.036	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	403	LYS	1	0.921	0.978	17.381	0.244	0.244	0.000	0.000	0.000	0.000
399	A	404	LYS	1	0.817	0.892	16.564	0.257	0.257	0.000	0.000	0.000	0.000
400	A	405	LEU	0	-0.038	-0.013	17.826	-0.017	-0.017	0.000	0.000	0.000	0.000
401	A	406	GLU	-1	-0.766	-0.863	14.548	-0.265	-0.265	0.000	0.000	0.000	0.000
402	A	407	THR	0	-0.065	-0.025	17.381	0.003	0.003	0.000	0.000	0.000	0.000
403	A	408	VAL	0	0.056	0.010	12.472	0.016	0.016	0.000	0.000	0.000	0.000
404	A	409	SER	0	0.047	0.028	15.541	0.009	0.009	0.000	0.000	0.000	0.000
405	A	410	ILE	0	-0.116	-0.051	18.009	0.018	0.018	0.000	0.000	0.000	0.000
406	A	411	ASP	-1	-0.714	-0.836	13.766	-0.182	-0.182	0.000	0.000	0.000	0.000
407	A	412	HIS	0	-0.047	0.005	17.265	0.011	0.011	0.000	0.000	0.000	0.000
408	A	413	ASN	0	-0.064	-0.047	19.267	0.009	0.009	0.000	0.000	0.000	0.000
409	A	414	GLY	0	0.038	0.035	22.405	-0.007	-0.007	0.000	0.000	0.000	0.000
410	A	415	ALA	0	-0.003	0.001	22.665	0.002	0.002	0.000	0.000	0.000	0.000
411	A	416	ILE	0	0.015	0.023	22.687	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	417	SER	0	-0.002	-0.001	21.457	0.006	0.006	0.000	0.000	0.000	0.000
413	A	418	ILE	0	0.013	0.010	23.776	0.000	0.000	0.000	0.000	0.000	0.000
414	A	419	ASN	0	-0.053	-0.038	23.893	0.010	0.010	0.000	0.000	0.000	0.000
415	A	420	SER	0	-0.004	0.012	27.025	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	421	CYS	0	0.038	0.053	26.211	-0.009	-0.009	0.000	0.000	0.000	0.000
417	A	422	LYS	1	0.847	0.900	25.812	0.115	0.115	0.000	0.000	0.000	0.000
418	A	423	GLU	-1	-0.892	-0.923	27.384	-0.117	-0.117	0.000	0.000	0.000	0.000
419	A	424	SER	0	0.016	0.005	29.228	0.010	0.010	0.000	0.000	0.000	0.000
420	A	425	ASN	0	-0.017	-0.026	30.642	-0.009	-0.009	0.000	0.000	0.000	0.000
421	A	426	GLU	-1	-1.001	-1.007	32.459	-0.061	-0.061	0.000	0.000	0.000	0.000
422	A	427	ASP	-1	-0.858	-0.904	30.449	-0.082	-0.082	0.000	0.000	0.000	0.000
423	A	428	LEU	0	-0.064	-0.053	29.314	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	429	GLU	-1	-0.792	-0.893	22.656	-0.166	-0.166	0.000	0.000	0.000	0.000
425	A	430	ILE	0	-0.041	-0.036	24.734	0.002	0.002	0.000	0.000	0.000	0.000
426	A	431	GLY	0	0.000	0.018	20.726	-0.007	-0.007	0.000	0.000	0.000	0.000
427	A	432	VAL	0	0.023	-0.002	20.160	0.013	0.013	0.000	0.000	0.000	0.000
428	A	434	ILE	0	0.005	0.004	17.909	0.016	0.016	0.000	0.000	0.000	0.000
429	A	435	SER	0	0.008	0.004	17.793	-0.012	-0.012	0.000	0.000	0.000	0.000
430	A	436	ALA	0	0.069	0.027	16.238	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	437	THR	0	-0.001	-0.007	18.231	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	438	GLN	0	-0.014	0.003	21.671	0.004	0.004	0.000	0.000	0.000	0.000
433	A	439	MET	0	-0.048	-0.013	18.171	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	440	GLU	-1	-0.901	-0.949	21.538	-0.047	-0.047	0.000	0.000	0.000	0.000
435	A	441	ASP	-1	-0.867	-0.931	23.238	-0.038	-0.038	0.000	0.000	0.000	0.000
436	A	442	PHE	0	-0.071	-0.042	23.914	0.000	0.000	0.000	0.000	0.000	0.000
437	A	443	VAL	0	-0.015	-0.015	21.996	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	444	HIS	0	0.032	0.027	25.307	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	445	ILE	0	-0.036	-0.014	28.495	0.002	0.002	0.000	0.000	0.000	0.000
440	A	446	PHE	0	-0.065	-0.044	27.473	0.002	0.002	0.000	0.000	0.000	0.000
441	A	447	ASP	-1	-0.857	-0.934	26.734	-0.083	-0.083	0.000	0.000	0.000	0.000
442	A	448	ASP	-1	-0.921	-0.954	30.013	-0.047	-0.047	0.000	0.000	0.000	0.000
443	A	449	GLY	0	-0.132	-0.054	32.911	0.003	0.003	0.000	0.000	0.000	0.000
444	A	450	LEU	0	-0.105	-0.045	31.275	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ILE)