FMO DATABASE

FMODB ID: JLL29

Calculation Name: 4KMA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4KMA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VG38

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	440
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7923383.417843
FMO2-HF: Nuclear repulsion	7747601.123436
FMO2-HF: Total energy	-175782.294407
FMO2-MP2: Total energy	-176290.430776

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:-5:ALA)

Summations of interaction energy for fragment #1(A:-5:ALA)

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.
-6.15	-1.984	5.084	-3.948	-5.302	-0.011

Interaction energy analysis for fragmet #1(A:-5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.002

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	ASP	-1	-0.823	-0.917	3.656	-3.799	-1.668	0.021	-1.127	-1.025	0.002
4	A	-2	PRO	0	-0.039	-0.031	4.742	0.523	0.642	-0.001	-0.007	-0.111	0.000
5	A	-1	GLU	-1	-0.973	-0.968	7.360	-0.470	-0.470	0.000	0.000	0.000	0.000
6	A	0	PHE	0	0.001	0.001	9.730	0.203	0.203	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.054	-0.015	7.850	0.268	0.268	0.000	0.000	0.000	0.000
8	A	2	ALA	0	0.028	0.020	7.791	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	3	GLU	-1	-0.982	-1.002	8.981	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.919	0.953	30.204	0.083	0.083	0.000	0.000	0.000	0.000
11	A	14	PRO	0	-0.005	-0.020	25.347	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.037	0.032	24.145	0.010	0.010	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.022	0.014	26.856	0.005	0.005	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.077	0.052	26.626	0.009	0.009	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.012	-0.008	20.399	0.006	0.006	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.760	0.852	23.485	0.041	0.041	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.047	0.024	25.959	0.011	0.011	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.039	0.028	21.050	0.013	0.013	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.011	-0.011	19.236	0.012	0.012	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.806	-0.873	22.472	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	24	HIS	0	-0.038	-0.014	24.664	0.011	0.011	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.049	0.009	18.570	0.013	0.013	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.013	-0.005	22.265	0.020	0.020	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.061	-0.043	24.031	0.017	0.017	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.035	0.003	22.235	0.008	0.008	0.000	0.000	0.000	0.000
26	A	29	TYR	0	-0.052	-0.040	18.466	0.034	0.034	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.038	0.022	22.585	0.006	0.006	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.053	-0.036	22.856	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	32	GLN	0	-0.067	-0.042	17.028	0.031	0.031	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.035	0.020	19.832	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.064	-0.033	18.905	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.004	0.022	14.795	0.040	0.040	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.026	-0.013	7.649	0.015	0.015	0.000	0.000	0.000	0.000
34	A	37	GLN	0	-0.035	-0.031	12.276	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	38	VAL	0	-0.010	0.004	7.303	0.009	0.009	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.031	0.018	10.402	0.025	0.025	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.027	0.005	11.317	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.060	-0.029	11.175	0.126	0.126	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.034	-0.019	14.380	0.071	0.071	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.879	0.941	16.103	0.332	0.332	0.000	0.000	0.000	0.000
41	A	44	TYR	0	0.083	0.041	18.727	0.024	0.024	0.000	0.000	0.000	0.000
42	A	45	TRP	0	0.012	0.002	21.014	0.015	0.015	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.099	-0.045	20.964	0.026	0.026	0.000	0.000	0.000	0.000
44	A	47	GLY	0	-0.003	0.000	23.430	0.003	0.003	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.033	0.007	19.021	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.038	-0.023	14.916	0.084	0.084	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.837	-0.924	14.149	-0.869	-0.869	0.000	0.000	0.000	0.000
48	A	51	PRO	0	-0.023	-0.003	16.423	0.033	0.033	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.031	-0.004	13.557	0.047	0.047	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.783	-0.895	15.333	-0.355	-0.355	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.028	-0.029	14.376	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.016	0.007	10.215	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	56	SER	0	0.015	0.022	11.740	0.007	0.007	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.065	-0.020	6.715	0.082	0.082	0.000	0.000	0.000	0.000
55	A	58	TYR	0	0.053	0.026	11.691	0.052	0.052	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.028	-0.012	13.366	0.059	0.059	0.000	0.000	0.000	0.000
57	A	60	TYR	0	0.072	0.052	15.234	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	61	PRO	0	0.007	-0.001	17.675	0.039	0.039	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.035	0.009	19.692	0.021	0.021	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.924	-0.978	21.555	0.123	0.123	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.007	-0.017	24.742	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.926	-0.912	27.065	0.091	0.091	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.884	0.928	27.061	-0.101	-0.101	0.000	0.000	0.000	0.000
64	A	67	ASN	0	0.007	-0.008	26.470	0.016	0.016	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.012	0.002	21.300	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.070	0.040	19.324	0.015	0.015	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.003	-0.002	17.528	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	71	HIS	0	-0.047	-0.013	14.504	0.006	0.006	0.000	0.000	0.000	0.000
69	A	72	TRP	0	-0.042	-0.024	10.179	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.005	0.002	12.531	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	74	TYR	0	-0.048	-0.050	7.060	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	75	ILE	0	0.031	0.004	12.811	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.076	-0.046	14.810	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	77	PHE	0	-0.018	-0.017	15.811	0.054	0.054	0.000	0.000	0.000	0.000
75	A	78	GLY	0	-0.009	-0.034	17.886	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.010	0.024	19.036	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.028	-0.027	21.707	0.023	0.023	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.765	-0.891	23.967	-0.155	-0.155	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.065	-0.020	20.359	0.019	0.019	0.000	0.000	0.000	0.000
80	A	83	HIS	0	-0.088	-0.071	22.705	0.030	0.030	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.007	-0.006	27.695	0.011	0.011	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.859	-0.903	29.469	-0.132	-0.132	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.843	-0.915	31.396	-0.113	-0.113	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.738	0.860	25.037	0.153	0.153	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.050	-0.033	23.249	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.007	0.009	23.611	0.006	0.006	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.016	0.011	28.547	0.008	0.008	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.803	0.861	32.223	0.096	0.096	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.907	-0.950	34.849	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.894	-0.927	37.367	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.066	-0.031	38.990	0.005	0.005	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.008	0.001	33.991	0.002	0.002	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.008	-0.015	35.127	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.770	0.890	28.114	0.106	0.106	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.029	0.023	27.951	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.034	0.007	27.042	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	100	MET	0	0.008	0.002	24.293	0.000	0.000	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.004	0.000	26.945	0.010	0.010	0.000	0.000	0.000	0.000
99	A	102	PHE	0	-0.030	-0.015	21.368	0.011	0.011	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.687	-0.788	19.286	-0.257	-0.257	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.007	0.003	15.538	0.018	0.018	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.049	-0.052	16.040	0.004	0.004	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.006	0.003	10.082	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.810	0.867	14.181	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.007	0.024	8.204	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.018	-0.006	12.416	0.067	0.067	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.755	0.878	12.646	-0.485	-0.485	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.044	-0.012	11.336	-0.099	-0.099	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.866	-0.950	14.020	0.493	0.493	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.026	-0.018	13.150	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.787	-0.862	10.175	1.410	1.410	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.001	0.000	13.993	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.800	0.888	17.345	-0.504	-0.504	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.035	-0.043	13.363	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.040	0.000	16.925	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	119	ILE	0	0.000	-0.007	18.216	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.843	-0.876	21.085	0.347	0.347	0.000	0.000	0.000	0.000
118	A	121	ASN	0	-0.059	-0.038	19.092	0.008	0.008	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.080	-0.024	16.808	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.762	-0.872	18.203	0.420	0.420	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.850	0.914	16.779	-0.408	-0.408	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.021	-0.029	15.256	0.025	0.025	0.000	0.000	0.000	0.000
123	A	126	GLN	0	0.046	0.025	13.187	0.105	0.105	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.923	0.967	8.283	-0.607	-0.607	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.046	0.029	8.350	0.237	0.237	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.009	0.017	4.729	0.224	0.309	-0.001	-0.006	-0.077	0.000
127	A	130	THR	0	0.063	0.020	2.726	-2.567	-0.857	1.084	-1.195	-1.599	-0.011
128	A	131	TRP	0	0.040	0.029	1.842	-2.644	-2.839	3.918	-1.534	-2.190	-0.001
129	A	132	PRO	0	0.016	0.014	3.571	-0.319	-0.171	0.064	0.028	-0.240	-0.001
130	A	133	ALA	0	0.036	0.015	6.316	0.121	0.121	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.006	-0.012	4.240	0.786	0.954	-0.001	-0.107	-0.060	0.000
132	A	135	LEU	0	-0.011	0.009	8.125	0.272	0.272	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.010	0.001	10.207	0.144	0.144	0.000	0.000	0.000	0.000
134	A	137	GLN	0	0.063	0.010	11.521	0.183	0.183	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.061	-0.018	12.270	0.104	0.104	0.000	0.000	0.000	0.000
136	A	139	ILE	0	0.019	-0.001	13.975	0.084	0.084	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.057	0.028	15.860	0.065	0.065	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.851	0.911	12.796	0.878	0.878	0.000	0.000	0.000	0.000
139	A	142	TYR	0	0.001	0.017	18.343	0.044	0.044	0.000	0.000	0.000	0.000
140	A	143	CYS	0	-0.020	0.013	20.322	0.028	0.028	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.038	0.011	21.679	0.019	0.019	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.089	-0.058	20.616	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.060	-0.042	24.113	0.021	0.021	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.070	0.046	26.010	0.018	0.018	0.000	0.000	0.000	0.000
145	A	148	ASN	0	-0.022	0.003	25.046	0.021	0.021	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.057	0.027	24.761	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.049	-0.018	20.279	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	151	CYS	0	0.006	0.003	24.825	0.010	0.010	0.000	0.000	0.000	0.000
149	A	152	PHE	0	-0.002	-0.024	25.164	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.020	-0.011	26.237	0.010	0.010	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.814	-0.889	25.163	-0.116	-0.116	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.052	-0.045	23.166	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.017	0.008	18.715	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.005	-0.003	20.309	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	158	TRP	0	-0.057	-0.010	13.092	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.805	0.848	18.146	0.180	0.180	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.940	0.976	10.019	0.870	0.870	0.000	0.000	0.000	0.000
158	A	161	SER	0	0.034	0.022	11.265	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.021	-0.025	10.682	-0.142	-0.142	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.794	-0.889	5.865	-0.225	-0.225	0.000	0.000	0.000	0.000
161	A	164	GLY	0	-0.067	-0.024	6.199	-0.573	-0.573	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.061	-0.031	8.605	0.064	0.064	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.022	-0.011	9.638	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.023	-0.025	12.104	0.010	0.010	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.023	-0.013	11.527	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.890	0.916	13.495	-0.154	-0.154	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.068	0.004	14.351	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	171	GLN	0	-0.055	-0.031	14.495	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	172	ASN	0	0.016	0.001	16.257	-0.070	-0.070	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.006	-0.004	14.639	0.011	0.011	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.001	-0.002	18.805	0.002	0.002	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.017	0.007	20.210	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.008	0.001	22.226	0.014	0.014	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.027	-0.013	23.397	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.727	-0.826	19.790	0.026	0.026	0.000	0.000	0.000	0.000
176	A	179	PRO	0	-0.026	-0.001	21.675	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.027	-0.001	20.915	0.013	0.013	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.058	-0.010	20.055	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.047	0.025	24.361	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	183	CYS	0	-0.055	-0.049	26.540	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.056	-0.018	26.765	0.010	0.010	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.880	-0.942	29.384	-0.062	-0.062	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.042	-0.043	27.507	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	PRO	0	-0.054	-0.041	30.429	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	THR	0	-0.031	-0.009	28.556	0.003	0.003	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.061	0.045	31.718	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.031	-0.021	30.504	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	191	VAL	0	0.003	-0.003	24.116	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.772	-0.858	25.780	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	193	PHE	0	0.002	-0.016	20.697	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	194	CYS	0	-0.027	-0.007	21.651	0.023	0.023	0.000	0.000	0.000	0.000
192	A	195	GLN	0	0.005	0.006	18.231	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	196	ILE	0	-0.001	-0.004	15.062	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.021	-0.015	17.037	0.033	0.033	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.012	0.000	15.747	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.027	-0.022	16.680	0.040	0.040	0.000	0.000	0.000	0.000
197	A	200	PHE	0	0.054	0.010	18.984	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.794	-0.873	21.325	-0.130	-0.130	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.766	-0.859	23.756	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.693	-0.817	22.176	0.008	0.008	0.000	0.000	0.000	0.000
201	A	204	LEU	0	0.010	0.015	22.712	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.808	-0.886	25.087	-0.055	-0.055	0.000	0.000	0.000	0.000
203	A	206	GLN	0	0.001	0.002	28.572	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.020	-0.007	26.431	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.057	-0.018	28.367	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.852	0.894	29.909	0.055	0.055	0.000	0.000	0.000	0.000
207	A	210	TRP	0	0.008	0.033	31.777	0.003	0.003	0.000	0.000	0.000	0.000
208	A	211	ASN	0	0.040	0.009	31.312	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.092	0.049	27.282	0.006	0.006	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.821	0.873	27.660	0.052	0.052	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.017	0.018	29.463	0.009	0.009	0.000	0.000	0.000	0.000
212	A	215	VAL	0	0.013	0.001	25.979	0.008	0.008	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.023	-0.012	22.999	0.012	0.012	0.000	0.000	0.000	0.000
214	A	217	ASN	0	-0.001	-0.013	26.493	0.015	0.015	0.000	0.000	0.000	0.000
215	A	218	PHE	0	0.011	0.017	28.852	0.007	0.007	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.006	-0.005	22.555	0.010	0.010	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.882	0.952	25.204	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.095	-0.036	26.805	0.011	0.011	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.771	-0.872	27.078	0.117	0.117	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.024	0.004	23.983	0.004	0.004	0.000	0.000	0.000	0.000
221	A	224	GLN	0	-0.128	-0.076	22.466	0.019	0.019	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.048	-0.045	22.433	0.003	0.003	0.000	0.000	0.000	0.000
223	A	226	GLY	0	0.011	0.017	20.498	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	227	GLY	0	-0.018	0.008	21.474	0.012	0.012	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.860	-0.950	24.302	0.050	0.050	0.000	0.000	0.000	0.000
226	A	229	TRP	0	-0.030	-0.029	21.052	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.033	-0.004	21.074	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	231	VAL	0	-0.008	-0.001	16.453	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	232	THR	0	0.021	0.011	13.617	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	233	ASN	0	0.023	0.007	14.067	0.082	0.082	0.000	0.000	0.000	0.000
231	A	234	MET	0	0.033	0.008	9.187	-0.084	-0.084	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.888	-0.918	13.072	0.444	0.444	0.000	0.000	0.000	0.000
233	A	236	ARG	1	0.769	0.861	15.521	-0.079	-0.079	0.000	0.000	0.000	0.000
234	A	237	GLN	0	-0.003	-0.001	17.925	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	238	MET	0	-0.037	0.003	20.936	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	239	SER	0	-0.017	-0.036	22.861	0.010	0.010	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.047	-0.005	24.603	0.010	0.010	0.000	0.000	0.000	0.000
238	A	241	PHE	0	-0.030	-0.017	26.735	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.903	-0.952	25.777	0.044	0.044	0.000	0.000	0.000	0.000
240	A	243	LEU	0	-0.043	-0.020	24.583	0.006	0.006	0.000	0.000	0.000	0.000
241	A	244	PHE	0	-0.019	-0.008	27.697	0.003	0.003	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.045	0.031	31.775	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.908	-0.949	34.151	0.025	0.025	0.000	0.000	0.000	0.000
244	A	247	THR	0	-0.015	-0.027	31.093	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.015	-0.007	32.288	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	249	LEU	0	-0.012	0.004	35.060	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.034	-0.030	36.273	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	LEU	0	0.003	0.012	32.541	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	252	GLN	0	-0.041	-0.023	36.144	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.884	-0.936	39.658	0.002	0.002	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.864	-0.932	37.485	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.008	0.007	36.729	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	256	GLU	-1	-0.753	-0.852	38.884	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	257	LYS	1	0.794	0.900	41.381	0.004	0.004	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.055	-0.024	37.018	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	259	GLY	0	0.035	0.031	39.758	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.030	-0.039	35.159	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.787	-0.880	32.822	-0.053	-0.053	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.041	-0.002	31.420	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.011	-0.005	34.049	0.005	0.005	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.028	0.005	34.916	0.003	0.003	0.000	0.000	0.000	0.000
262	A	265	VAL	0	-0.050	-0.016	33.187	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	266	ASN	0	0.002	-0.006	31.005	0.007	0.007	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.032	-0.030	34.650	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	ASP	-1	-0.848	-0.918	37.501	-0.080	-0.080	0.000	0.000	0.000	0.000
266	A	269	PHE	0	-0.023	-0.016	39.782	0.005	0.005	0.000	0.000	0.000	0.000
267	A	270	THR	0	-0.001	0.003	43.186	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	271	PHE	0	-0.011	-0.001	46.637	0.002	0.002	0.000	0.000	0.000	0.000
269	A	272	ARG	1	0.891	0.937	49.780	0.042	0.042	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.766	-0.878	53.523	-0.039	-0.039	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.096	-0.045	56.638	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	LYS	1	0.802	0.896	59.251	0.039	0.039	0.000	0.000	0.000	0.000
273	A	276	PRO	0	-0.035	-0.004	62.050	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	THR	0	-0.055	-0.026	65.448	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.844	0.900	65.706	0.031	0.031	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.913	-0.951	63.796	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	280	VAL	0	0.022	0.024	57.601	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	LYS	1	0.858	0.910	59.008	0.044	0.044	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.759	-0.884	55.748	-0.049	-0.049	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.891	-0.925	52.463	-0.062	-0.062	0.000	0.000	0.000	0.000
281	A	284	VAL	0	-0.028	-0.023	53.408	0.000	0.000	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.864	-0.926	53.438	-0.055	-0.055	0.000	0.000	0.000	0.000
283	A	286	PHE	0	0.031	0.020	44.291	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	287	GLN	0	0.028	0.010	48.631	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	288	ALA	0	-0.033	-0.024	49.482	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.051	-0.021	48.413	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.015	-0.007	45.324	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.862	-0.938	45.589	-0.078	-0.078	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.751	0.861	47.568	0.058	0.058	0.000	0.000	0.000	0.000
290	A	293	CYS	0	-0.016	-0.004	42.265	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	294	ALA	0	-0.017	0.005	42.555	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	295	ASN	0	-0.145	-0.074	43.399	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	296	ASP	-1	-0.990	-0.992	42.852	-0.094	-0.094	0.000	0.000	0.000	0.000
294	A	308	LYS	1	0.935	0.951	24.941	0.273	0.273	0.000	0.000	0.000	0.000
295	A	309	ARG	1	0.810	0.905	26.814	0.179	0.179	0.000	0.000	0.000	0.000
296	A	310	GLU	-1	-0.886	-0.936	29.018	-0.149	-0.149	0.000	0.000	0.000	0.000
297	A	311	GLU	-1	-0.885	-0.935	31.742	-0.108	-0.108	0.000	0.000	0.000	0.000
298	A	312	PRO	0	-0.013	0.010	29.625	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	313	SER	0	-0.034	-0.037	28.504	0.005	0.005	0.000	0.000	0.000	0.000
300	A	314	PHE	0	-0.028	0.011	31.077	0.005	0.005	0.000	0.000	0.000	0.000
301	A	315	PRO	0	0.009	-0.002	30.041	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	316	GLN	0	0.024	-0.004	27.069	0.003	0.003	0.000	0.000	0.000	0.000
303	A	317	SER	0	-0.024	-0.022	31.519	0.007	0.007	0.000	0.000	0.000	0.000
304	A	318	MET	0	0.011	0.011	34.482	0.005	0.005	0.000	0.000	0.000	0.000
305	A	319	SER	0	-0.044	-0.052	32.719	0.006	0.006	0.000	0.000	0.000	0.000
306	A	320	MET	0	-0.031	-0.001	33.062	0.003	0.003	0.000	0.000	0.000	0.000
307	A	321	SER	0	0.009	0.003	35.758	0.006	0.006	0.000	0.000	0.000	0.000
308	A	322	SER	0	0.044	0.029	38.321	0.002	0.002	0.000	0.000	0.000	0.000
309	A	323	ASN	0	-0.001	-0.003	40.027	0.003	0.003	0.000	0.000	0.000	0.000
310	A	324	SER	0	-0.057	-0.056	42.687	0.002	0.002	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.073	0.039	42.477	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	326	HIS	0	0.012	0.013	43.937	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	327	LYS	1	0.885	0.934	40.967	0.075	0.075	0.000	0.000	0.000	0.000
314	A	328	SER	0	-0.006	0.019	39.313	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	329	CYS	0	0.002	-0.004	39.102	0.004	0.004	0.000	0.000	0.000	0.000
316	A	330	PRO	0	0.022	0.018	37.463	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	331	LEU	0	-0.022	-0.014	37.384	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	332	ASP	-1	-0.865	-0.908	34.735	-0.128	-0.128	0.000	0.000	0.000	0.000
319	A	333	PHE	0	-0.008	-0.005	37.413	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	334	GLN	0	0.030	-0.004	40.895	0.001	0.001	0.000	0.000	0.000	0.000
321	A	335	ALA	0	0.043	0.045	44.422	0.001	0.001	0.000	0.000	0.000	0.000
322	A	336	GLN	0	-0.040	-0.030	48.075	0.002	0.002	0.000	0.000	0.000	0.000
323	A	337	ALA	0	0.019	0.009	50.548	0.003	0.003	0.000	0.000	0.000	0.000
324	A	338	PRO	0	-0.055	-0.027	52.524	0.000	0.000	0.000	0.000	0.000	0.000
325	A	339	ASN	0	-0.042	-0.036	55.068	0.003	0.003	0.000	0.000	0.000	0.000
326	A	340	CYS	0	-0.033	0.002	53.209	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	341	ILE	0	-0.045	-0.023	54.426	0.003	0.003	0.000	0.000	0.000	0.000
328	A	342	SER	0	-0.013	-0.033	55.517	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	343	LEU	0	-0.031	-0.015	53.688	0.000	0.000	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.798	-0.904	58.001	-0.034	-0.034	0.000	0.000	0.000	0.000
331	A	345	GLY	0	0.035	0.000	57.893	0.002	0.002	0.000	0.000	0.000	0.000
332	A	346	ILE	0	-0.061	-0.010	50.826	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	347	GLU	-1	-0.804	-0.897	52.619	-0.040	-0.040	0.000	0.000	0.000	0.000
334	A	348	ILE	0	0.003	-0.007	46.728	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	349	THR	0	-0.001	0.005	46.712	0.003	0.003	0.000	0.000	0.000	0.000
336	A	350	LEU	0	-0.018	-0.016	40.927	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	351	ALA	0	0.085	0.045	40.169	0.003	0.003	0.000	0.000	0.000	0.000
338	A	352	PRO	0	0.025	0.002	41.019	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	353	GLY	0	-0.023	-0.005	37.324	0.001	0.001	0.000	0.000	0.000	0.000
340	A	354	VAL	0	-0.027	-0.016	35.792	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	355	ALA	0	0.065	0.032	38.125	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	LYS	1	0.801	0.885	34.679	0.069	0.069	0.000	0.000	0.000	0.000
343	A	357	TYR	0	-0.002	-0.004	31.993	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	358	LEU	0	-0.006	0.008	38.751	0.000	0.000	0.000	0.000	0.000	0.000
345	A	359	LEU	0	0.016	0.026	39.412	0.001	0.001	0.000	0.000	0.000	0.000
346	A	360	LEU	0	-0.013	0.003	36.339	0.002	0.002	0.000	0.000	0.000	0.000
347	A	361	ALA	0	0.015	0.009	39.952	0.001	0.001	0.000	0.000	0.000	0.000
348	A	362	ILE	0	0.022	0.003	41.736	0.001	0.001	0.000	0.000	0.000	0.000
349	A	363	LYS	1	0.834	0.914	42.561	0.025	0.025	0.000	0.000	0.000	0.000
350	A	364	ASP	-1	-0.850	-0.935	39.570	-0.030	-0.030	0.000	0.000	0.000	0.000
351	A	365	ARG	1	0.770	0.886	36.714	0.058	0.058	0.000	0.000	0.000	0.000
352	A	366	ILE	0	-0.013	0.001	41.981	0.002	0.002	0.000	0.000	0.000	0.000
353	A	367	ARG	1	0.827	0.890	43.624	0.027	0.027	0.000	0.000	0.000	0.000
354	A	368	HIS	0	-0.091	-0.033	42.501	0.000	0.000	0.000	0.000	0.000	0.000
355	A	369	GLY	0	0.017	0.012	44.822	0.000	0.000	0.000	0.000	0.000	0.000
356	A	370	ARG	1	0.765	0.879	39.090	0.038	0.038	0.000	0.000	0.000	0.000
357	A	371	HIS	0	-0.016	-0.009	39.504	0.001	0.001	0.000	0.000	0.000	0.000
358	A	372	PHE	0	0.012	0.008	36.520	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	373	THR	0	-0.035	-0.024	38.598	0.002	0.002	0.000	0.000	0.000	0.000
360	A	374	PHE	0	0.023	0.013	38.297	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	375	LYS	1	0.814	0.886	34.878	0.120	0.120	0.000	0.000	0.000	0.000
362	A	376	ALA	0	0.043	0.038	37.381	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	377	GLN	0	-0.066	-0.049	37.546	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	378	HIS	0	0.040	0.019	38.393	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	379	LEU	0	0.016	0.027	40.970	0.002	0.002	0.000	0.000	0.000	0.000
366	A	380	ALA	0	0.000	-0.007	40.552	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	381	LEU	0	0.034	0.027	42.216	0.004	0.004	0.000	0.000	0.000	0.000
368	A	382	THR	0	-0.008	0.001	42.725	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	383	LEU	0	0.012	0.017	43.898	0.003	0.003	0.000	0.000	0.000	0.000
370	A	384	VAL	0	0.015	-0.012	44.892	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	385	ALA	0	0.075	0.050	47.175	0.002	0.002	0.000	0.000	0.000	0.000
372	A	386	GLU	-1	-0.829	-0.921	49.017	-0.030	-0.030	0.000	0.000	0.000	0.000
373	A	387	SER	0	-0.061	-0.020	48.044	0.001	0.001	0.000	0.000	0.000	0.000
374	A	388	VAL	0	-0.056	-0.012	45.768	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	389	THR	0	0.006	0.010	47.311	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	390	GLY	0	-0.015	-0.024	47.303	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	391	SER	0	0.001	0.012	48.394	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	392	ALA	0	-0.031	-0.014	49.617	0.002	0.002	0.000	0.000	0.000	0.000
379	A	393	VAL	0	-0.006	0.017	51.530	0.001	0.001	0.000	0.000	0.000	0.000
380	A	394	THR	0	-0.009	-0.007	53.417	0.001	0.001	0.000	0.000	0.000	0.000
381	A	395	VAL	0	0.065	0.019	55.871	0.000	0.000	0.000	0.000	0.000	0.000
382	A	396	ASN	0	-0.081	-0.042	57.635	0.001	0.001	0.000	0.000	0.000	0.000
383	A	397	GLU	-1	-0.896	-0.913	58.341	-0.035	-0.035	0.000	0.000	0.000	0.000
384	A	398	PRO	0	0.054	0.034	55.074	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	399	TYR	0	-0.012	-0.036	52.862	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.049	0.018	52.380	0.002	0.002	0.000	0.000	0.000	0.000
387	A	401	VAL	0	-0.026	-0.005	50.084	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	402	LEU	0	0.009	0.007	48.236	0.002	0.002	0.000	0.000	0.000	0.000
389	A	403	GLY	0	0.028	0.019	48.321	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	404	TYR	0	0.039	0.010	44.181	0.003	0.003	0.000	0.000	0.000	0.000
391	A	405	TRP	0	-0.016	-0.024	43.150	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	406	ILE	0	-0.003	0.007	45.805	0.003	0.003	0.000	0.000	0.000	0.000
393	A	407	GLN	0	-0.006	-0.004	46.150	0.001	0.001	0.000	0.000	0.000	0.000
394	A	408	VAL	0	0.036	0.003	48.332	0.002	0.002	0.000	0.000	0.000	0.000
395	A	409	LEU	0	-0.019	-0.005	49.115	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	410	ILE	0	-0.031	-0.017	47.623	0.001	0.001	0.000	0.000	0.000	0.000
397	A	411	PRO	0	0.007	-0.007	51.511	0.000	0.000	0.000	0.000	0.000	0.000
398	A	412	ASP	-1	-0.861	-0.935	52.644	-0.028	-0.028	0.000	0.000	0.000	0.000
399	A	413	GLU	-1	-0.911	-0.961	54.003	-0.024	-0.024	0.000	0.000	0.000	0.000
400	A	414	LEU	0	-0.010	-0.013	53.426	0.001	0.001	0.000	0.000	0.000	0.000
401	A	415	VAL	0	0.025	0.022	48.938	0.000	0.000	0.000	0.000	0.000	0.000
402	A	416	PRO	0	-0.042	-0.033	50.862	0.000	0.000	0.000	0.000	0.000	0.000
403	A	417	ARG	1	0.841	0.893	52.654	0.025	0.025	0.000	0.000	0.000	0.000
404	A	418	LEU	0	0.048	0.034	49.388	0.000	0.000	0.000	0.000	0.000	0.000
405	A	419	MET	0	-0.031	-0.007	47.357	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.948	-0.962	49.403	-0.019	-0.019	0.000	0.000	0.000	0.000
407	A	421	ASP	-1	-0.835	-0.912	52.295	-0.026	-0.026	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.036	-0.035	45.877	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	423	CYS	0	-0.006	-0.005	47.943	0.000	0.000	0.000	0.000	0.000	0.000
410	A	424	SER	0	-0.069	-0.038	48.950	0.001	0.001	0.000	0.000	0.000	0.000
411	A	425	ALA	0	-0.051	-0.020	48.995	0.000	0.000	0.000	0.000	0.000	0.000
412	A	426	GLY	0	-0.045	-0.007	47.148	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	427	LEU	0	-0.058	-0.048	43.860	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	428	ASP	-1	-0.776	-0.900	40.684	-0.030	-0.030	0.000	0.000	0.000	0.000
415	A	429	GLU	-1	-0.890	-0.965	36.572	-0.033	-0.033	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.756	0.860	31.284	0.039	0.039	0.000	0.000	0.000	0.000
417	A	431	CYS	0	-0.088	0.015	37.237	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	432	GLU	-1	-0.763	-0.883	36.486	-0.071	-0.071	0.000	0.000	0.000	0.000
419	A	433	PRO	0	0.009	0.020	40.204	0.001	0.001	0.000	0.000	0.000	0.000
420	A	434	LYS	1	0.769	0.846	39.438	0.050	0.050	0.000	0.000	0.000	0.000
421	A	435	GLU	-1	-0.897	-0.941	44.794	-0.033	-0.033	0.000	0.000	0.000	0.000
422	A	436	ARG	1	0.779	0.884	47.708	0.040	0.040	0.000	0.000	0.000	0.000
423	A	437	LEU	0	-0.004	-0.004	48.683	0.003	0.003	0.000	0.000	0.000	0.000
424	A	438	GLU	-1	-0.831	-0.899	50.578	-0.039	-0.039	0.000	0.000	0.000	0.000
425	A	439	LEU	0	-0.010	0.003	50.275	0.002	0.002	0.000	0.000	0.000	0.000
426	A	440	GLU	-1	-0.871	-0.937	53.653	-0.032	-0.032	0.000	0.000	0.000	0.000
427	A	441	TRP	0	-0.008	-0.019	51.327	0.001	0.001	0.000	0.000	0.000	0.000
428	A	442	PRO	0	0.036	0.005	58.081	0.000	0.000	0.000	0.000	0.000	0.000
429	A	443	ASP	-1	-0.842	-0.872	60.658	-0.026	-0.026	0.000	0.000	0.000	0.000
430	A	444	LYS	1	0.799	0.886	57.308	0.027	0.027	0.000	0.000	0.000	0.000
431	A	445	ASN	0	-0.054	-0.008	58.191	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	446	LEU	0	0.017	0.029	51.836	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	447	LYS	1	0.823	0.892	54.088	0.036	0.036	0.000	0.000	0.000	0.000
434	A	448	LEU	0	-0.005	0.006	46.750	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	449	ILE	0	-0.008	-0.009	49.401	0.002	0.002	0.000	0.000	0.000	0.000
436	A	450	ILE	0	-0.028	-0.011	44.370	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	451	ASP	-1	-0.803	-0.908	46.219	-0.046	-0.046	0.000	0.000	0.000	0.000
438	A	452	GLN	0	-0.078	-0.048	40.395	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	453	PRO	0	-0.042	-0.014	43.426	0.003	0.003	0.000	0.000	0.000	0.000
440	A	454	GLU	-1	-0.949	-0.952	46.296	-0.063	-0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ALA)