FMO DATABASE

FMODB ID: JQ3J9

Calculation Name: 2F82-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F82

Chain ID: A

ChEMBL ID:

UniProt ID: Q9M6U3

Base Structure: X-ray

Registration Date: 2023-09-21

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	450
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8577831.866269
FMO2-HF: Nuclear repulsion	8400040.894618
FMO2-HF: Total energy	-177790.971651
FMO2-MP2: Total energy	-178301.779446

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-9.075	-3.075	4.787	-3.909	-6.875	-0.021

Interaction energy analysis for fragmet #1(A:2: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 : 0.005

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	4	ASN	0	0.007	0.010	3.785	-1.433	0.296	-0.032	-0.818	-0.878	0.004
4	A	5	VAL	0	0.045	0.036	2.558	-0.243	0.081	0.795	-0.276	-0.843	-0.001
5	A	6	GLY	0	0.006	-0.019	5.183	0.209	0.230	-0.001	-0.002	-0.017	0.000
6	A	7	ILE	0	-0.039	-0.008	8.518	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.006	0.008	8.406	0.060	0.060	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.005	-0.005	11.735	0.072	0.072	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.009	-0.007	15.174	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.767	-0.808	17.949	-0.074	-0.074	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.037	-0.026	21.415	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.061	-0.076	24.289	0.013	0.013	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.026	0.000	27.441	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.036	0.019	30.569	0.005	0.005	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.013	0.007	34.024	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.009	0.019	36.402	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.016	-0.012	37.982	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.016	0.014	39.811	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.051	0.021	41.298	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.011	-0.021	39.382	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.943	-0.967	43.566	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.027	0.013	46.771	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.022	-0.011	43.600	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.766	-0.878	46.384	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.030	-0.009	48.733	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	HIS	1	0.844	0.929	49.792	0.049	0.049	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.810	-0.860	47.714	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.018	0.003	51.335	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.055	-0.022	49.697	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.009	0.008	51.230	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	LYS	1	1.006	0.977	50.270	0.035	0.035	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.012	0.012	46.920	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.895	0.962	46.052	0.055	0.055	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.102	-0.104	42.939	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.093	0.028	41.905	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.035	-0.001	41.940	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.072	-0.049	42.239	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.012	-0.001	39.344	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.016	0.019	38.275	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.050	-0.032	34.782	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.849	-0.933	37.990	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	43	CYS	0	-0.087	-0.030	37.766	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.035	0.004	37.042	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.011	-0.003	34.087	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.016	-0.016	35.772	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.008	0.011	33.997	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.054	0.021	36.682	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.744	-0.910	38.529	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.051	-0.019	38.589	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.803	-0.873	33.873	-0.084	-0.084	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.715	-0.832	32.412	-0.104	-0.104	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.079	0.037	28.264	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.011	0.044	27.890	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.036	0.004	28.207	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.028	-0.011	28.291	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.004	-0.020	24.082	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.038	-0.019	24.258	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.031	0.020	25.693	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.012	0.011	22.780	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.044	0.025	19.993	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.034	-0.015	21.274	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.101	-0.103	23.716	0.016	0.016	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.007	0.013	16.192	0.010	0.010	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.006	-0.028	17.936	0.010	0.010	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.968	-0.966	20.054	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.925	0.957	22.639	0.078	0.078	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.033	-0.038	17.279	0.012	0.012	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.885	0.954	18.427	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.022	-0.007	14.500	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.828	-0.930	16.964	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.037	0.003	16.796	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.902	0.951	17.656	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.018	-0.015	12.347	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.031	0.011	12.385	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.067	0.031	11.394	0.045	0.045	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.784	0.886	11.180	0.671	0.671	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.017	-0.006	13.233	0.012	0.012	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.837	-0.911	14.124	-0.556	-0.556	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.021	-0.003	17.301	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.011	0.004	20.373	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.020	-0.046	21.792	0.018	0.018	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.868	-0.941	25.557	-0.165	-0.165	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.028	-0.024	28.696	0.014	0.014	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.034	-0.017	30.253	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.001	0.000	29.914	0.009	0.009	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.827	-0.926	31.931	-0.113	-0.113	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.915	0.953	31.900	0.099	0.099	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.065	-0.014	31.524	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.889	0.937	28.984	0.127	0.127	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.020	0.014	24.458	0.007	0.007	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.050	0.018	24.680	0.011	0.011	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.791	0.898	18.039	0.329	0.329	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.041	-0.035	22.905	0.012	0.012	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.003	0.006	25.326	0.012	0.012	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.026	-0.003	22.155	0.012	0.012	0.000	0.000	0.000	0.000
96	A	97	MET	0	0.008	0.032	20.308	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.054	0.035	23.573	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.108	-0.062	23.026	0.013	0.013	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.012	0.000	17.495	0.006	0.006	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.907	-0.951	22.338	-0.113	-0.113	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.914	0.967	25.063	0.091	0.091	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.081	-0.031	21.869	0.014	0.014	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.004	-0.002	23.035	0.007	0.007	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.075	-0.035	16.372	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.003	-0.026	20.370	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.929	-0.937	17.086	-0.276	-0.276	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.016	0.003	15.573	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.804	-0.889	13.180	-0.597	-0.597	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.014	-0.012	15.689	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.022	-0.023	17.119	0.045	0.045	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.706	-0.859	19.766	-0.242	-0.242	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.033	-0.009	19.179	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.009	-0.033	21.675	0.014	0.014	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.035	-0.023	24.893	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.030	0.032	26.096	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.061	-0.043	26.620	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.009	-0.024	19.830	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.013	-0.004	21.414	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.076	0.017	19.840	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.012	0.014	17.657	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.016	0.005	16.449	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.058	0.029	16.073	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.017	-0.003	12.366	-0.066	-0.066	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.044	-0.030	11.759	-0.115	-0.115	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.025	0.008	11.300	-0.156	-0.156	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.010	0.003	10.526	-0.118	-0.118	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.012	-0.003	6.922	-0.176	-0.176	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.008	-0.021	6.429	-0.456	-0.456	0.000	0.000	0.000	0.000
129	A	130	TRP	0	0.009	0.006	7.057	-0.376	-0.376	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.017	0.021	2.266	-0.342	-0.425	1.376	-0.476	-0.816	-0.003
131	A	132	GLU	-1	-0.969	-0.986	2.523	-5.953	-4.089	0.725	-1.108	-1.480	-0.007
132	A	133	SER	0	-0.091	-0.040	3.560	0.608	0.546	0.001	0.117	-0.057	0.000
133	A	134	ASN	0	-0.011	-0.042	6.089	-0.353	-0.353	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.069	-0.029	8.592	0.189	0.189	0.000	0.000	0.000	0.000
135	A	136	TRP	0	-0.037	0.012	2.831	-1.968	-0.461	1.083	-0.867	-1.724	-0.012
136	A	137	ASP	-1	-0.764	-0.908	6.794	-0.462	-0.462	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.035	-0.029	5.838	0.260	0.260	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.771	0.908	6.845	0.504	0.504	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.016	0.007	7.783	-0.187	-0.187	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.030	0.017	9.073	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.038	-0.031	10.534	0.063	0.063	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.006	0.007	13.128	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.005	-0.009	15.733	0.036	0.036	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.039	0.014	19.504	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	146	THR	0	0.021	0.006	21.795	0.021	0.021	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.695	-0.820	25.425	-0.179	-0.179	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.025	-0.021	28.754	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.058	0.050	32.429	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.022	-0.009	35.387	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.002	0.000	37.371	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.090	0.044	41.399	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.952	-0.964	44.489	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.001	0.001	45.155	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.006	-0.029	45.216	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.016	0.012	40.292	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.881	0.972	40.436	0.057	0.057	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.009	-0.008	40.954	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.082	-0.054	37.061	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.055	0.029	36.315	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.038	0.010	33.638	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.023	-0.023	31.342	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.010	-0.018	27.285	0.005	0.005	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.010	0.008	24.507	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.036	-0.009	19.448	0.012	0.012	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.005	0.004	18.636	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	167	MET	0	-0.021	-0.020	14.305	0.018	0.018	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.019	0.026	11.465	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.007	-0.006	7.188	0.023	0.023	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.052	0.004	5.565	0.019	0.019	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.000	0.005	2.455	-0.997	-0.448	0.839	-0.437	-0.951	-0.002
171	A	172	ASP	-1	-0.943	-0.981	4.277	1.612	1.763	0.001	-0.042	-0.109	0.000
172	A	173	ALA	0	-0.009	0.005	7.148	0.050	0.050	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.013	-0.004	9.492	0.042	0.042	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.028	-0.008	11.937	0.021	0.021	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.008	0.018	8.572	-0.105	-0.105	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.045	0.007	9.395	0.104	0.104	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.744	-0.805	10.535	-0.285	-0.285	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.028	-0.004	8.667	0.132	0.132	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.925	0.952	11.795	0.549	0.549	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.010	0.011	14.873	0.045	0.045	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.970	0.955	12.105	0.623	0.623	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.025	-0.013	18.738	0.012	0.012	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.009	0.014	20.044	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	185	HIS	0	0.014	0.017	22.591	0.009	0.009	0.000	0.000	0.000	0.000
185	A	186	MET	0	-0.006	-0.002	21.814	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.027	-0.004	27.192	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	HIS	0	0.036	0.033	30.728	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.047	-0.022	33.150	0.009	0.009	0.000	0.000	0.000	0.000
189	A	190	TYR	0	0.005	-0.004	35.232	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.787	-0.904	34.218	-0.126	-0.126	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.015	-0.028	34.241	0.007	0.007	0.000	0.000	0.000	0.000
192	A	193	TYR	0	0.020	0.010	34.767	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.969	0.978	34.499	0.124	0.124	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.017	0.003	37.164	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.012	-0.006	39.452	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.011	-0.019	37.692	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.022	0.003	39.834	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.031	-0.015	41.448	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.810	-0.917	35.951	-0.113	-0.113	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.047	0.001	38.973	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	PRO	0	-0.009	0.007	37.820	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.037	-0.017	39.823	0.006	0.006	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.022	-0.022	39.312	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.816	-0.894	40.374	-0.081	-0.081	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.009	-0.012	40.781	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.977	0.980	41.228	0.080	0.080	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.032	-0.022	38.519	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.009	0.004	36.898	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	210	GLN	0	0.016	0.008	36.235	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.009	0.005	36.909	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	CYS	0	-0.049	-0.020	34.018	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.016	-0.021	29.958	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.005	-0.009	31.756	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	215	MET	0	0.010	0.028	33.029	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.036	-0.009	28.511	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.007	0.003	27.824	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.720	-0.828	28.627	-0.116	-0.116	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.110	-0.056	28.541	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	CYS	0	-0.045	-0.017	24.239	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.011	-0.040	24.637	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.983	1.015	26.185	0.141	0.141	0.000	0.000	0.000	0.000
222	A	223	HIS	0	-0.035	-0.016	23.422	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.025	0.013	20.042	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	225	CYS	0	0.012	0.002	22.655	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.021	0.007	25.068	0.013	0.013	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.831	0.919	18.659	0.299	0.299	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.027	0.010	21.305	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.897	-0.933	22.390	-0.084	-0.084	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.858	0.927	22.064	0.184	0.184	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.092	-0.042	16.785	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.877	-0.965	20.531	-0.083	-0.083	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.025	0.006	22.830	0.016	0.016	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.917	0.964	25.239	0.065	0.065	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.878	-0.950	26.855	-0.090	-0.090	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.055	-0.010	23.077	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	SER	0	0.004	0.018	27.439	0.005	0.005	0.000	0.000	0.000	0.000
237	A	238	ILE	0	0.007	-0.004	27.937	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	239	ASN	0	-0.016	-0.019	28.514	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.876	-0.923	24.870	-0.075	-0.075	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.015	-0.006	23.367	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.858	-0.915	23.353	-0.065	-0.065	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.014	-0.020	23.284	0.011	0.011	0.000	0.000	0.000	0.000
243	A	244	PHE	0	0.007	0.007	23.645	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.013	-0.012	22.317	0.012	0.012	0.000	0.000	0.000	0.000
245	A	246	PHE	0	0.042	0.011	23.979	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	247	HIS	0	0.051	0.031	25.796	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.047	-0.049	26.637	0.013	0.013	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.029	0.000	29.602	0.006	0.006	0.000	0.000	0.000	0.000
249	A	250	TYR	0	0.045	0.006	32.087	0.009	0.009	0.000	0.000	0.000	0.000
250	A	251	ASN	0	0.045	0.026	33.307	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.824	0.928	34.942	0.068	0.068	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.023	0.018	32.295	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.041	0.032	30.168	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.051	-0.042	32.395	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.896	0.945	35.185	0.079	0.079	0.000	0.000	0.000	0.000
256	A	257	SER	0	0.001	0.021	30.414	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.019	0.010	29.599	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.013	-0.001	31.941	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.809	0.872	33.401	0.099	0.099	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.008	0.004	27.930	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.022	0.016	32.138	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	TYR	0	0.026	0.024	34.944	0.003	0.003	0.000	0.000	0.000	0.000
263	A	264	ASN	0	-0.058	-0.057	32.445	0.001	0.001	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.697	-0.817	31.712	-0.093	-0.093	0.000	0.000	0.000	0.000
265	A	266	PHE	0	-0.033	-0.015	34.359	0.004	0.004	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.039	-0.029	36.468	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.805	0.902	29.648	0.099	0.099	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.041	-0.016	35.666	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.060	0.037	32.883	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	SER	0	0.001	-0.019	33.333	0.002	0.002	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.084	-0.060	32.783	0.005	0.005	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.061	-0.028	34.830	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.833	-0.908	38.210	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.883	-0.956	41.110	-0.032	-0.032	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.023	0.004	44.806	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.033	-0.019	40.920	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.979	0.968	41.067	0.042	0.042	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.949	-0.949	43.875	-0.033	-0.033	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.895	0.946	44.521	0.040	0.040	0.000	0.000	0.000	0.000
280	A	281	PHE	0	0.025	0.003	39.088	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	282	THR	0	-0.021	-0.012	44.496	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	PRO	0	-0.039	-0.014	47.029	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.016	-0.023	44.649	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	SER	0	-0.053	-0.023	44.396	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.020	-0.004	45.380	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.029	0.001	44.506	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.030	0.018	43.819	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.042	0.002	36.422	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.888	-0.914	40.558	-0.084	-0.084	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.909	-0.952	42.277	-0.059	-0.059	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.097	-0.075	39.919	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	TYR	0	0.004	-0.011	36.320	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.002	-0.005	40.576	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.021	0.033	43.596	0.004	0.004	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.977	0.967	44.039	0.058	0.058	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.907	-0.949	45.369	-0.049	-0.049	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.017	0.014	40.860	0.001	0.001	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.917	-0.953	40.158	-0.078	-0.078	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.953	0.971	41.449	0.050	0.050	0.000	0.000	0.000	0.000
300	A	301	VAL	0	0.013	0.016	43.133	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.016	-0.003	38.335	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	GLN	0	-0.055	-0.039	38.945	0.000	0.000	0.000	0.000	0.000	0.000
303	A	304	GLN	0	-0.079	-0.045	40.046	0.002	0.002	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.017	0.008	38.861	0.003	0.003	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.006	0.019	35.463	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.960	0.984	36.183	0.042	0.042	0.000	0.000	0.000	0.000
307	A	308	THR	0	0.044	0.014	37.353	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.045	0.023	32.881	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.004	-0.002	32.520	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.889	-0.953	32.668	-0.059	-0.059	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.024	-0.001	31.777	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	LYS	1	0.863	0.936	28.238	0.075	0.075	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.041	0.013	27.687	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	315	GLN	0	0.013	0.035	29.616	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.024	0.032	27.891	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.084	-0.051	25.360	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.045	-0.051	27.582	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.030	-0.005	30.017	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	VAL	0	0.052	0.004	27.854	0.003	0.003	0.000	0.000	0.000	0.000
320	A	321	PRO	0	0.041	0.014	28.246	0.003	0.003	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.871	0.952	30.994	0.073	0.073	0.000	0.000	0.000	0.000
322	A	323	GLN	0	0.036	0.018	33.623	0.006	0.006	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.028	0.027	30.972	0.004	0.004	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.030	0.021	33.444	0.002	0.002	0.000	0.000	0.000	0.000
325	A	326	ASN	0	0.004	0.001	31.168	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	327	MET	0	-0.047	-0.001	27.632	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	TYR	0	-0.026	-0.032	27.454	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	329	THR	0	-0.046	-0.032	23.138	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	330	ALA	0	-0.006	-0.009	22.941	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	331	SER	0	-0.023	0.010	24.053	0.003	0.003	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.040	0.007	20.424	0.007	0.007	0.000	0.000	0.000	0.000
332	A	333	TYR	0	0.037	0.021	17.365	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.093	0.032	21.416	0.008	0.008	0.000	0.000	0.000	0.000
334	A	335	ALA	0	0.006	0.024	24.586	0.015	0.015	0.000	0.000	0.000	0.000
335	A	336	PHE	0	-0.002	-0.014	16.719	0.011	0.011	0.000	0.000	0.000	0.000
336	A	337	ALA	0	0.027	0.003	21.957	0.011	0.011	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.050	-0.032	22.765	0.019	0.019	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.004	0.012	21.901	0.012	0.012	0.000	0.000	0.000	0.000
339	A	340	VAL	0	0.019	0.005	19.560	0.014	0.014	0.000	0.000	0.000	0.000
340	A	341	HIS	0	0.003	-0.007	22.779	0.014	0.014	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.045	-0.039	25.933	0.017	0.017	0.000	0.000	0.000	0.000
342	A	343	LYS	1	0.858	0.926	25.146	0.057	0.057	0.000	0.000	0.000	0.000
343	A	344	HIS	0	0.056	0.034	22.686	0.009	0.009	0.000	0.000	0.000	0.000
344	A	345	SER	0	-0.017	-0.006	22.881	0.002	0.002	0.000	0.000	0.000	0.000
345	A	346	ASP	-1	-0.929	-0.954	25.340	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.040	-0.019	20.467	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.026	0.019	19.103	-0.014	-0.014	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.012	0.000	18.604	0.011	0.011	0.000	0.000	0.000	0.000
349	A	350	LYS	1	0.828	0.936	19.968	0.035	0.035	0.000	0.000	0.000	0.000
350	A	351	ARG	1	0.730	0.823	18.607	0.140	0.140	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.029	-0.017	18.696	0.019	0.019	0.000	0.000	0.000	0.000
352	A	353	VAL	0	0.014	0.006	18.867	-0.035	-0.035	0.000	0.000	0.000	0.000
353	A	354	MET	0	-0.011	0.014	17.895	0.030	0.030	0.000	0.000	0.000	0.000
354	A	355	PHE	0	0.006	-0.014	20.961	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	356	SER	0	0.004	-0.035	21.216	0.020	0.020	0.000	0.000	0.000	0.000
356	A	357	TYR	0	0.017	-0.007	23.275	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	358	GLY	0	0.040	0.020	26.329	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	359	SER	0	-0.003	-0.019	27.748	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	360	GLY	0	0.029	0.035	30.511	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.012	0.005	29.844	0.005	0.005	0.000	0.000	0.000	0.000
361	A	362	THR	0	-0.017	-0.034	24.353	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	363	ALA	0	0.004	0.011	24.438	0.004	0.004	0.000	0.000	0.000	0.000
363	A	364	THR	0	-0.006	-0.014	18.270	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	365	MET	0	0.012	0.029	21.614	0.011	0.011	0.000	0.000	0.000	0.000
365	A	366	PHE	0	-0.036	-0.032	15.427	-0.019	-0.019	0.000	0.000	0.000	0.000
366	A	367	SER	0	-0.002	-0.026	16.867	0.037	0.037	0.000	0.000	0.000	0.000
367	A	368	LEU	0	-0.004	-0.001	13.366	-0.070	-0.070	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.905	0.953	14.035	0.170	0.170	0.000	0.000	0.000	0.000
369	A	370	LEU	0	-0.009	-0.006	14.074	-0.035	-0.035	0.000	0.000	0.000	0.000
370	A	371	CYS	0	-0.041	-0.012	13.753	0.034	0.034	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.932	-0.964	15.860	0.087	0.087	0.000	0.000	0.000	0.000
372	A	373	ASN	0	-0.027	-0.020	11.412	0.074	0.074	0.000	0.000	0.000	0.000
373	A	374	GLN	0	-0.009	0.006	14.846	0.002	0.002	0.000	0.000	0.000	0.000
374	A	375	SER	0	-0.024	-0.009	15.848	-0.021	-0.021	0.000	0.000	0.000	0.000
375	A	376	PRO	0	0.035	0.007	15.706	0.031	0.031	0.000	0.000	0.000	0.000
376	A	377	PHE	0	0.036	0.024	11.861	-0.043	-0.043	0.000	0.000	0.000	0.000
377	A	378	SER	0	0.082	0.042	14.531	0.005	0.005	0.000	0.000	0.000	0.000
378	A	379	LEU	0	0.079	0.022	16.797	-0.019	-0.019	0.000	0.000	0.000	0.000
379	A	380	SER	0	0.002	0.001	19.073	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	381	ASN	0	-0.061	-0.047	19.241	0.001	0.001	0.000	0.000	0.000	0.000
381	A	382	ILE	0	-0.004	0.013	15.533	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	383	ALA	0	-0.026	-0.012	20.152	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	384	SER	0	-0.064	-0.026	23.581	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	385	VAL	0	0.004	0.011	21.352	0.000	0.000	0.000	0.000	0.000	0.000
385	A	386	MET	0	-0.054	-0.019	21.873	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	387	ASP	-1	-0.863	-0.911	24.552	-0.046	-0.046	0.000	0.000	0.000	0.000
387	A	388	VAL	0	0.027	0.014	26.298	0.000	0.000	0.000	0.000	0.000	0.000
388	A	389	GLY	0	-0.009	-0.016	29.014	0.002	0.002	0.000	0.000	0.000	0.000
389	A	390	GLY	0	-0.018	-0.014	31.838	0.002	0.002	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.850	0.913	26.125	0.091	0.091	0.000	0.000	0.000	0.000
391	A	392	LEU	0	-0.029	-0.006	32.048	0.000	0.000	0.000	0.000	0.000	0.000
392	A	393	LYS	1	0.897	0.954	34.609	0.038	0.038	0.000	0.000	0.000	0.000
393	A	394	ALA	0	-0.037	0.000	35.620	0.003	0.003	0.000	0.000	0.000	0.000
394	A	395	ARG	1	0.840	0.918	35.592	0.060	0.060	0.000	0.000	0.000	0.000
395	A	396	HIS	0	0.015	0.007	38.372	0.005	0.005	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.952	-0.977	41.547	-0.048	-0.048	0.000	0.000	0.000	0.000
397	A	398	TYR	0	-0.033	-0.025	43.494	0.002	0.002	0.000	0.000	0.000	0.000
398	A	399	ALA	0	0.029	0.011	45.473	0.000	0.000	0.000	0.000	0.000	0.000
399	A	400	PRO	0	0.019	-0.015	47.061	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	401	GLU	-1	-0.856	-0.931	48.139	-0.046	-0.046	0.000	0.000	0.000	0.000
401	A	402	LYS	1	1.006	1.016	47.118	0.040	0.040	0.000	0.000	0.000	0.000
402	A	403	PHE	0	0.009	0.009	41.037	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	404	VAL	0	0.011	-0.005	45.075	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	405	GLU	-1	-0.966	-0.982	47.332	-0.046	-0.046	0.000	0.000	0.000	0.000
405	A	406	THR	0	-0.010	-0.023	42.283	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	407	MET	0	-0.012	0.010	39.964	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	408	LYS	1	1.006	1.013	43.900	0.049	0.049	0.000	0.000	0.000	0.000
408	A	409	LEU	0	-0.015	0.018	44.355	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	410	MET	0	-0.033	-0.024	38.314	0.000	0.000	0.000	0.000	0.000	0.000
410	A	411	GLU	-1	-0.949	-0.977	42.012	-0.070	-0.070	0.000	0.000	0.000	0.000
411	A	412	HIS	0	-0.073	-0.049	43.831	0.001	0.001	0.000	0.000	0.000	0.000
412	A	413	ARG	1	0.830	0.921	41.580	0.061	0.061	0.000	0.000	0.000	0.000
413	A	414	TYR	0	0.001	0.012	36.520	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	415	GLY	0	0.014	0.009	39.382	0.001	0.001	0.000	0.000	0.000	0.000
415	A	416	ALA	0	-0.031	0.004	40.505	0.002	0.002	0.000	0.000	0.000	0.000
416	A	417	LYS	1	0.898	0.938	41.745	0.062	0.062	0.000	0.000	0.000	0.000
417	A	418	GLU	-1	-0.994	-1.010	43.652	-0.052	-0.052	0.000	0.000	0.000	0.000
418	A	419	PHE	0	-0.031	-0.006	40.757	0.002	0.002	0.000	0.000	0.000	0.000
419	A	420	VAL	0	0.026	0.009	44.082	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	421	THR	0	-0.058	-0.047	40.591	0.003	0.003	0.000	0.000	0.000	0.000
421	A	422	SER	0	0.023	0.016	43.956	0.003	0.003	0.000	0.000	0.000	0.000
422	A	423	LYS	1	0.840	0.915	42.134	0.052	0.052	0.000	0.000	0.000	0.000
423	A	424	GLU	-1	-0.877	-0.957	44.857	-0.041	-0.041	0.000	0.000	0.000	0.000
424	A	425	GLY	0	-0.007	0.014	47.376	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	426	ILE	0	-0.013	-0.003	41.068	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	427	LEU	0	-0.013	-0.018	39.562	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	428	ASP	-1	-0.933	-0.964	40.992	-0.040	-0.040	0.000	0.000	0.000	0.000
428	A	429	LEU	0	-0.065	-0.028	41.055	0.001	0.001	0.000	0.000	0.000	0.000
429	A	430	LEU	0	-0.047	-0.010	36.420	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	431	ALA	0	0.064	0.040	34.012	0.004	0.004	0.000	0.000	0.000	0.000
431	A	432	PRO	0	0.001	-0.008	35.594	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	433	GLY	0	-0.051	-0.044	32.664	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	434	THR	0	-0.004	0.003	31.921	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	435	TYR	0	-0.024	-0.026	28.478	0.007	0.007	0.000	0.000	0.000	0.000
435	A	436	TYR	0	0.008	-0.005	32.879	0.000	0.000	0.000	0.000	0.000	0.000
436	A	437	LEU	0	-0.023	-0.005	35.715	0.000	0.000	0.000	0.000	0.000	0.000
437	A	438	LYS	1	0.902	0.963	37.371	0.059	0.059	0.000	0.000	0.000	0.000
438	A	439	GLU	-1	-0.892	-0.958	39.820	-0.053	-0.053	0.000	0.000	0.000	0.000
439	A	440	VAL	0	-0.021	0.011	38.719	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	441	ASP	-1	-0.710	-0.852	40.953	-0.068	-0.068	0.000	0.000	0.000	0.000
441	A	442	SER	0	0.042	0.000	43.037	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	443	LEU	0	-0.093	-0.053	41.575	0.000	0.000	0.000	0.000	0.000	0.000
443	A	444	TYR	0	-0.009	-0.017	38.836	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	445	ARG	1	0.898	0.975	37.069	0.066	0.066	0.000	0.000	0.000	0.000
445	A	446	ARG	1	0.904	0.941	33.937	0.101	0.101	0.000	0.000	0.000	0.000
446	A	447	PHE	0	-0.015	0.012	35.481	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	448	TYR	0	0.014	-0.022	33.259	0.001	0.001	0.000	0.000	0.000	0.000
448	A	449	GLY	0	-0.069	-0.031	35.477	0.004	0.004	0.000	0.000	0.000	0.000
449	A	450	LYS	1	0.936	0.972	30.348	0.056	0.056	0.000	0.000	0.000	0.000
450	A	451	LYS	1	0.934	0.990	35.275	0.043	0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)