FMO DATABASE

FMODB ID: 76L2K

Calculation Name: 3OH8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OH8

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-24

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	464
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8476514.602215
FMO2-HF: Nuclear repulsion	8299939.863589
FMO2-HF: Total energy	-176574.738625
FMO2-MP2: Total energy	-177097.258561

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-9.038	-27.783	56.805	-17.361	-20.7	-0.077

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.062 / q_NPA : -0.027

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	THR	0	0.048	0.029	3.833	0.562	2.428	-0.029	-0.998	-0.839	-0.001
4	A	5	THR	0	-0.032	-0.015	6.399	-0.274	-0.274	0.000	0.000	0.000	0.000
5	A	6	SER	0	0.029	-0.005	9.948	0.180	0.180	0.000	0.000	0.000	0.000
6	A	7	HIS	0	0.000	0.011	13.449	-0.074	-0.074	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.008	-0.002	16.366	0.013	0.013	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.021	0.010	18.931	0.003	0.003	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.039	0.003	21.921	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.028	-0.012	24.918	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.075	0.047	25.124	0.010	0.010	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.880	0.927	21.789	-0.179	-0.179	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.969	-0.980	24.052	0.164	0.164	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.051	0.024	26.374	0.009	0.009	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.010	-0.007	20.445	0.016	0.016	0.000	0.000	0.000	0.000
16	A	17	TRP	0	0.007	0.018	18.617	0.039	0.039	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.863	-0.944	22.363	0.214	0.214	0.000	0.000	0.000	0.000
18	A	19	TRP	0	0.022	0.031	19.464	0.020	0.020	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.083	-0.067	17.245	0.056	0.056	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.103	-0.065	21.018	0.018	0.018	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.901	0.971	23.393	-0.209	-0.209	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.950	0.957	23.986	-0.172	-0.172	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.042	0.025	24.555	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.039	0.032	20.626	0.016	0.016	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.015	-0.020	16.986	0.029	0.029	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.050	-0.027	18.397	0.032	0.032	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.813	0.899	20.489	-0.237	-0.237	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.026	0.015	15.831	0.012	0.012	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.078	-0.047	15.588	0.093	0.093	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.006	0.002	13.208	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.022	0.005	16.502	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.018	0.031	13.543	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.008	-0.004	11.878	0.017	0.017	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.008	0.025	15.994	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.022	-0.032	13.653	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.001	-0.018	17.772	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.043	0.061	19.040	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.061	-0.061	20.688	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.058	-0.029	22.806	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.067	0.028	22.600	0.014	0.014	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.025	-0.004	20.798	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.918	-0.964	22.784	0.209	0.209	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.912	0.950	23.616	-0.246	-0.246	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.021	0.004	18.488	0.022	0.022	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.025	-0.007	18.812	0.039	0.039	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.855	-0.933	19.686	0.295	0.295	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.033	0.018	21.110	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.077	-0.054	19.516	0.036	0.036	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.025	0.013	17.882	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.018	-0.001	18.722	0.027	0.027	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.041	0.012	15.831	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.094	-0.047	19.330	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.046	0.013	15.609	0.036	0.036	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.026	0.016	18.691	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.011	0.000	21.692	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.005	0.000	24.377	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.010	0.008	19.399	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.938	0.953	20.474	-0.211	-0.211	0.000	0.000	0.000	0.000
59	A	60	TRP	0	0.028	-0.013	11.121	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.023	-0.007	17.347	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.018	0.028	14.465	0.028	0.028	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.964	0.959	15.104	-0.463	-0.463	0.000	0.000	0.000	0.000
63	A	64	HIS	1	0.875	0.979	15.174	-0.445	-0.445	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.884	-0.936	14.893	0.463	0.463	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.051	0.023	16.743	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.059	-0.042	16.893	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.002	0.008	15.028	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.022	-0.008	15.925	0.040	0.040	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.016	0.011	18.684	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.022	-0.001	20.917	0.030	0.030	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.044	0.019	22.584	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.032	-0.018	19.907	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.760	0.854	14.294	-0.404	-0.404	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.018	0.015	14.856	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.026	0.003	10.964	0.112	0.112	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.879	-0.916	10.950	0.742	0.742	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.004	-0.012	10.523	0.192	0.192	0.000	0.000	0.000	0.000
78	A	79	CYS	0	-0.039	0.020	11.095	-0.146	-0.146	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.006	0.005	11.972	0.013	0.013	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.003	-0.005	14.628	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.004	-0.028	14.067	0.066	0.066	0.000	0.000	0.000	0.000
82	A	83	PRO	0	-0.008	0.008	14.845	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.052	0.021	12.702	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.965	0.965	11.424	0.187	0.187	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.022	0.015	8.673	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.024	0.018	8.191	0.265	0.265	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.024	0.000	9.996	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.067	-0.045	7.787	0.081	0.081	0.000	0.000	0.000	0.000
89	A	90	TRP	0	0.066	0.053	5.902	0.315	0.315	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.959	0.972	6.166	-1.435	-1.435	0.000	0.000	0.000	0.000
91	A	92	HIS	0	-0.036	-0.022	6.145	0.780	0.780	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.015	0.011	7.952	-0.345	-0.345	0.000	0.000	0.000	0.000
93	A	94	HIS	1	0.820	0.908	9.856	-0.847	-0.847	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.092	0.036	12.545	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.008	-0.001	14.734	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.016	-0.014	18.098	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.787	-0.879	20.454	0.152	0.152	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.025	-0.013	21.728	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.775	-0.862	23.971	0.064	0.064	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.003	0.002	27.479	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.031	-0.005	25.449	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.017	-0.029	19.752	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.049	-0.010	16.821	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.007	-0.008	13.678	0.008	0.008	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.032	-0.028	10.462	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.868	-0.933	8.468	0.912	0.912	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.020	0.007	5.844	0.073	0.073	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.003	-0.011	2.310	-1.190	-0.142	0.679	-0.600	-1.128	-0.004
109	A	110	SER	0	0.042	0.030	2.122	2.052	1.238	7.285	-2.914	-3.558	-0.027
110	A	111	THR	0	0.027	-0.025	1.569	7.002	-10.642	30.637	-7.036	-5.957	0.010
111	A	112	ARG	1	0.970	0.974	2.115	-1.997	-7.142	9.364	-1.296	-2.923	-0.029
112	A	113	LEU	0	-0.069	-0.010	3.371	-1.297	-0.503	0.022	-0.338	-0.478	0.001
113	A	114	PRO	0	0.079	0.043	1.939	-5.863	-8.241	6.721	-2.066	-2.278	-0.024
114	A	115	ALA	0	0.136	0.072	4.236	1.601	1.854	0.000	-0.052	-0.201	0.000
115	A	116	SER	0	0.044	0.014	4.993	0.344	0.420	-0.001	-0.004	-0.071	0.000
116	A	117	THR	0	-0.108	-0.050	5.610	-0.113	-0.113	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.048	-0.037	2.593	-1.490	-0.632	1.445	-0.859	-1.444	0.011
118	A	119	THR	0	0.027	0.024	6.948	-0.237	-0.237	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.084	0.047	9.736	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.048	-0.025	9.302	0.038	0.038	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.010	-0.031	6.321	-0.097	-0.097	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.074	0.060	11.111	-0.085	-0.085	0.000	0.000	0.000	0.000
123	A	124	TYR	0	0.013	0.013	14.335	-0.051	-0.051	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.898	0.947	11.032	-0.835	-0.835	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.046	0.023	12.662	-0.092	-0.092	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.053	0.020	16.243	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	128	GLN	0	0.004	0.008	18.636	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.018	-0.006	17.886	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.040	-0.017	20.198	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.903	-0.965	22.237	0.144	0.144	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.760	-0.858	23.236	0.234	0.234	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.029	-0.009	22.755	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.964	0.971	25.817	-0.157	-0.157	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.010	0.009	28.021	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.009	-0.008	27.345	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.015	0.004	30.328	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	138	ARG	1	1.002	1.010	29.759	-0.135	-0.135	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.004	0.009	33.297	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.080	-0.043	34.689	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.068	-0.048	36.480	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.064	-0.030	38.148	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.032	-0.005	36.575	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.893	-0.947	40.821	0.090	0.090	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.004	-0.003	37.909	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.066	-0.029	37.487	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.045	-0.032	36.151	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.032	0.016	37.619	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.019	-0.010	37.807	0.010	0.010	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.002	-0.001	36.905	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.018	0.016	37.961	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.006	-0.001	34.450	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.020	0.016	38.113	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.053	0.006	36.760	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.013	-0.010	33.424	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.789	0.875	31.195	-0.132	-0.132	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.007	0.017	30.807	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.015	-0.021	27.107	0.009	0.009	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.086	0.048	28.997	0.012	0.012	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.062	0.035	30.941	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.899	0.961	24.537	-0.243	-0.243	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.001	0.000	26.533	0.013	0.013	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.058	0.029	27.515	0.008	0.008	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.015	-0.011	29.715	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.049	-0.023	24.952	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.007	0.004	26.865	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.053	0.021	27.956	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.024	-0.005	28.169	0.010	0.010	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.071	-0.035	24.046	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.034	-0.015	27.067	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.035	-0.006	30.203	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	172	HIS	0	0.046	0.051	31.901	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.963	-0.974	33.167	0.160	0.160	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.045	-0.025	32.721	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.005	0.006	35.396	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.004	-0.008	31.513	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.049	0.032	36.859	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.058	-0.035	35.869	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.998	1.001	39.004	-0.102	-0.102	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.972	0.984	36.541	-0.118	-0.118	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.965	-0.973	35.690	0.132	0.132	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.054	0.037	36.385	0.009	0.009	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.950	0.969	29.696	-0.184	-0.184	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.069	0.018	34.861	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.011	0.013	35.872	0.008	0.008	0.000	0.000	0.000	0.000
185	A	186	LYN	0	-0.083	-0.023	31.782	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.873	0.926	38.069	-0.101	-0.101	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.041	-0.015	41.144	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.056	0.016	41.639	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.863	-0.940	44.264	0.073	0.073	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.058	-0.045	44.696	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.017	-0.005	47.320	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.044	-0.018	50.203	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	PRO	0	-0.035	0.007	48.269	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.032	0.010	48.506	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.047	0.005	50.104	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.880	-0.920	49.283	0.076	0.076	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.070	-0.029	44.430	0.005	0.005	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.030	-0.028	44.879	0.006	0.006	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.847	-0.911	46.211	0.076	0.076	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.034	-0.024	44.652	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.052	-0.022	42.805	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.776	-0.882	42.557	0.089	0.089	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.028	-0.016	41.037	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.008	-0.003	41.914	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.011	-0.011	37.301	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	HIS	0	0.009	0.014	39.956	0.008	0.008	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.025	0.003	34.900	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.100	-0.041	38.639	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.033	0.009	38.926	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.969	-0.988	37.004	0.106	0.106	0.000	0.000	0.000	0.000
211	A	212	PRO	0	-0.011	-0.005	38.757	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.037	-0.013	40.196	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.049	0.013	36.821	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.012	0.012	41.826	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.840	0.890	42.390	-0.055	-0.055	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.014	0.014	45.579	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ASN	0	0.025	-0.011	48.147	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.848	-0.934	51.636	0.044	0.044	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.001	0.005	52.002	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.065	-0.042	46.957	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.922	0.978	51.115	-0.043	-0.043	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.839	-0.917	52.866	0.051	0.051	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.018	0.007	48.897	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.002	0.001	47.375	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.929	0.968	49.355	-0.047	-0.047	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.922	-0.967	50.875	0.057	0.057	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.078	-0.038	45.448	0.003	0.003	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.922	0.957	41.010	-0.079	-0.079	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.025	0.028	47.250	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.006	-0.009	50.626	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.011	0.006	47.014	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.029	-0.025	47.137	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	LYS	1	0.977	1.003	48.489	-0.051	-0.051	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.023	-0.009	50.780	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.001	-0.002	45.019	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.018	0.006	48.908	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.927	-0.963	50.727	0.055	0.055	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.036	0.021	48.940	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.039	-0.031	47.551	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.044	-0.022	50.296	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.965	-0.985	53.926	0.058	0.058	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.021	0.021	49.413	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.003	-0.024	52.269	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.059	-0.022	45.095	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	CYS	0	-0.039	-0.013	46.471	0.003	0.003	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.054	0.038	46.914	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.056	-0.039	44.009	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	MET	0	-0.004	0.018	45.049	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.008	0.002	39.978	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	SER	0	0.017	-0.003	42.000	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.030	-0.016	39.831	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.010	-0.029	41.512	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	254	ALA	0	-0.036	-0.033	41.553	0.005	0.005	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.039	0.029	41.280	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.000	-0.011	43.726	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	257	PHE	0	0.054	0.017	45.617	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	TYR	0	-0.042	-0.049	45.433	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.039	0.034	48.773	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	260	HIS	0	-0.137	-0.090	46.520	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.878	-0.950	46.455	0.042	0.042	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.787	0.885	48.318	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.006	0.012	49.362	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.901	-0.955	47.822	0.036	0.036	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.858	-0.915	49.171	0.040	0.040	0.000	0.000	0.000	0.000
265	A	266	ILE	0	-0.032	-0.023	46.344	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.041	-0.013	46.035	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	THR	0	0.032	0.004	46.139	0.003	0.003	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.799	-0.907	44.570	0.064	0.064	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.945	-0.969	48.712	0.045	0.045	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.070	-0.021	50.555	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.912	-0.954	52.385	0.039	0.039	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.032	-0.024	52.002	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.013	-0.009	51.870	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.943	-0.971	52.873	0.038	0.038	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.752	-0.857	50.532	0.047	0.047	0.000	0.000	0.000	0.000
276	A	277	PHE	0	0.011	-0.017	50.997	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.033	0.003	45.450	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.046	0.026	49.371	0.003	0.003	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.942	-0.967	51.001	0.044	0.044	0.000	0.000	0.000	0.000
280	A	281	VAL	0	-0.014	-0.005	48.157	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	CYS	0	-0.036	-0.022	46.883	0.003	0.003	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.932	0.983	49.073	-0.044	-0.044	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.913	-0.953	52.357	0.050	0.050	0.000	0.000	0.000	0.000
284	A	285	TRP	0	-0.114	-0.060	42.088	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.736	-0.831	47.589	0.066	0.066	0.000	0.000	0.000	0.000
286	A	287	HIS	0	0.017	0.015	49.903	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.030	-0.014	50.843	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.034	-0.037	48.043	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.020	0.011	51.252	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	PRO	0	0.028	0.014	53.784	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.005	0.009	50.809	0.000	0.000	0.000	0.000	0.000	0.000
292	A	293	SER	0	0.007	-0.005	52.582	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.942	-0.960	53.913	0.048	0.048	0.000	0.000	0.000	0.000
294	A	295	ALA	0	-0.089	-0.035	55.185	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	296	GLY	0	-0.034	-0.024	55.714	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.779	0.895	50.234	-0.064	-0.064	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.836	0.923	43.170	-0.083	-0.083	0.000	0.000	0.000	0.000
298	A	299	VAL	0	0.020	0.009	47.523	0.004	0.004	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.004	0.006	43.950	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	PHE	0	-0.023	-0.006	44.754	0.003	0.003	0.000	0.000	0.000	0.000
301	A	302	ILE	0	0.002	0.003	38.190	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.844	0.892	41.141	-0.059	-0.059	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.036	-0.009	36.169	0.003	0.003	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.046	0.036	37.698	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	306	VAL	0	-0.040	-0.042	33.268	0.005	0.005	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.007	-0.003	31.441	0.002	0.002	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.069	-0.030	28.211	0.003	0.003	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.031	0.007	25.052	0.012	0.012	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.042	0.006	21.987	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.843	0.930	19.738	-0.334	-0.334	0.000	0.000	0.000	0.000
311	A	312	GLY	0	-0.040	-0.024	23.644	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.013	0.007	27.338	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	314	MET	0	0.067	0.023	30.063	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	LEU	0	0.023	0.036	25.081	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.012	0.007	25.071	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	317	LEU	0	-0.020	-0.009	26.559	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	318	LEU	0	0.034	0.009	29.952	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	319	LYS	1	0.984	0.991	20.742	-0.171	-0.171	0.000	0.000	0.000	0.000
319	A	320	THR	0	-0.043	-0.022	27.181	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.074	-0.012	28.144	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	322	PHE	0	-0.048	-0.044	28.681	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	323	SER	0	-0.004	0.007	26.925	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	324	THR	0	-0.071	-0.031	29.272	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.000	-0.009	31.892	0.007	0.007	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.027	0.015	34.497	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.054	0.029	34.442	0.004	0.004	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.050	-0.014	35.166	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	329	LYS	1	0.925	0.967	37.033	-0.022	-0.022	0.000	0.000	0.000	0.000
329	A	330	PHE	0	-0.010	-0.008	39.308	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	331	GLY	0	-0.002	-0.001	41.973	0.000	0.000	0.000	0.000	0.000	0.000
331	A	332	ASP	-1	-0.822	-0.931	45.083	0.025	0.025	0.000	0.000	0.000	0.000
332	A	333	GLY	0	-0.108	-0.052	42.006	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	334	THR	0	-0.040	-0.029	42.110	0.003	0.003	0.000	0.000	0.000	0.000
334	A	335	SER	0	0.022	0.023	42.541	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	TRP	0	-0.062	-0.034	41.177	0.003	0.003	0.000	0.000	0.000	0.000
336	A	337	PHE	0	0.018	0.000	33.198	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	SER	0	0.046	0.023	38.009	0.004	0.004	0.000	0.000	0.000	0.000
338	A	339	TRP	0	-0.061	-0.019	30.683	0.009	0.009	0.000	0.000	0.000	0.000
339	A	340	ILE	0	0.055	0.020	32.654	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	341	ALA	0	0.043	0.030	27.709	0.006	0.006	0.000	0.000	0.000	0.000
341	A	342	ILE	0	-0.011	-0.016	25.986	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.837	-0.925	24.371	0.232	0.232	0.000	0.000	0.000	0.000
343	A	344	ASP	-1	-0.728	-0.852	27.777	0.128	0.128	0.000	0.000	0.000	0.000
344	A	345	LEU	0	-0.017	0.004	31.071	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	346	THR	0	-0.029	-0.038	29.277	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.751	-0.839	29.808	0.158	0.158	0.000	0.000	0.000	0.000
347	A	348	ILE	0	-0.007	0.011	32.271	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	349	TYR	0	0.034	0.003	34.588	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	350	TYR	0	-0.006	-0.013	30.756	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	351	ARG	1	0.851	0.914	34.977	-0.092	-0.092	0.000	0.000	0.000	0.000
351	A	352	ALA	0	0.017	0.001	37.245	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.038	-0.028	36.164	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	354	VAL	0	-0.015	-0.006	37.161	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.721	-0.851	40.127	0.077	0.077	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.022	-0.023	42.100	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	357	GLN	0	-0.071	-0.037	43.601	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	358	ILE	0	-0.033	0.003	40.607	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	359	SER	0	-0.055	-0.022	44.867	0.000	0.000	0.000	0.000	0.000	0.000
359	A	360	GLY	0	0.056	0.027	47.518	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	361	PRO	0	-0.017	-0.007	46.644	0.004	0.004	0.000	0.000	0.000	0.000
361	A	362	ILE	0	0.023	0.005	41.147	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	ASN	0	0.022	0.029	42.282	0.004	0.004	0.000	0.000	0.000	0.000
363	A	364	ALA	0	-0.026	-0.015	37.008	0.002	0.002	0.000	0.000	0.000	0.000
364	A	365	VAL	0	-0.029	-0.038	36.969	0.004	0.004	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.039	0.008	33.789	0.000	0.000	0.000	0.000	0.000	0.000
366	A	367	PRO	0	0.005	-0.013	35.295	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	368	ASN	0	-0.044	-0.008	35.398	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	369	PRO	0	0.027	0.042	36.484	0.004	0.004	0.000	0.000	0.000	0.000
369	A	370	VAL	0	0.000	-0.002	34.860	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	371	SER	0	0.062	0.043	38.044	0.001	0.001	0.000	0.000	0.000	0.000
371	A	372	ASN	0	0.106	0.046	37.881	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.012	0.002	37.351	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	ASP	-1	-0.864	-0.928	35.967	0.037	0.037	0.000	0.000	0.000	0.000
374	A	375	MET	0	-0.012	0.003	32.920	0.003	0.003	0.000	0.000	0.000	0.000
375	A	376	THR	0	-0.043	-0.036	32.368	0.003	0.003	0.000	0.000	0.000	0.000
376	A	377	LYS	1	0.818	0.895	32.375	-0.033	-0.033	0.000	0.000	0.000	0.000
377	A	378	ILE	0	0.012	0.013	28.681	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	LEU	0	-0.035	-0.013	27.239	0.006	0.006	0.000	0.000	0.000	0.000
379	A	380	ALA	0	-0.047	-0.005	27.296	0.003	0.003	0.000	0.000	0.000	0.000
380	A	381	THR	0	-0.075	-0.033	25.679	0.000	0.000	0.000	0.000	0.000	0.000
381	A	403	GLN	0	-0.063	-0.043	34.508	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	404	GLY	0	0.033	0.015	36.041	0.005	0.005	0.000	0.000	0.000	0.000
383	A	405	ALA	0	0.015	-0.005	33.778	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	406	GLU	-1	-0.867	-0.945	35.827	0.065	0.065	0.000	0.000	0.000	0.000
385	A	407	GLU	-1	-0.844	-0.902	38.097	0.050	0.050	0.000	0.000	0.000	0.000
386	A	408	LEU	0	0.005	0.009	35.235	0.000	0.000	0.000	0.000	0.000	0.000
387	A	409	ALA	0	-0.047	-0.018	39.492	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	410	LEU	0	-0.046	-0.020	41.267	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	411	ALA	0	-0.017	0.013	42.236	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	412	SER	0	-0.004	-0.006	43.306	0.000	0.000	0.000	0.000	0.000	0.000
391	A	413	GLN	0	-0.006	-0.014	42.647	0.001	0.001	0.000	0.000	0.000	0.000
392	A	414	ARG	1	0.903	0.967	42.575	-0.038	-0.038	0.000	0.000	0.000	0.000
393	A	415	THR	0	-0.031	-0.016	41.739	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	416	ALA	0	0.047	0.021	41.993	0.001	0.001	0.000	0.000	0.000	0.000
395	A	417	PRO	0	-0.024	0.010	39.028	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	418	ALA	0	0.070	0.032	41.892	0.001	0.001	0.000	0.000	0.000	0.000
397	A	419	ALA	0	0.017	0.008	44.596	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	420	LEU	0	-0.021	-0.023	38.199	0.001	0.001	0.000	0.000	0.000	0.000
399	A	421	GLU	-1	-0.913	-0.965	40.799	0.063	0.063	0.000	0.000	0.000	0.000
400	A	422	ASN	0	-0.022	-0.010	42.303	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	423	LEU	0	-0.058	-0.014	42.444	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	424	SER	0	-0.056	-0.023	40.979	0.001	0.001	0.000	0.000	0.000	0.000
403	A	425	HIS	0	-0.030	-0.013	34.538	0.001	0.001	0.000	0.000	0.000	0.000
404	A	426	THR	0	-0.054	-0.024	32.216	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	427	PHE	0	-0.005	-0.011	32.801	0.005	0.005	0.000	0.000	0.000	0.000
406	A	428	ARG	1	0.730	0.829	24.772	-0.196	-0.196	0.000	0.000	0.000	0.000
407	A	429	TYR	0	-0.038	-0.038	23.546	0.001	0.001	0.000	0.000	0.000	0.000
408	A	430	THR	0	0.040	0.026	29.593	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	431	ASP	-1	-0.879	-0.937	30.355	0.068	0.068	0.000	0.000	0.000	0.000
410	A	432	ILE	0	0.014	-0.003	29.574	0.010	0.010	0.000	0.000	0.000	0.000
411	A	433	GLY	0	0.011	0.001	27.799	0.009	0.009	0.000	0.000	0.000	0.000
412	A	434	ALA	0	0.020	0.008	25.445	0.010	0.010	0.000	0.000	0.000	0.000
413	A	435	ALA	0	0.021	0.015	24.702	0.018	0.018	0.000	0.000	0.000	0.000
414	A	436	ILE	0	-0.022	-0.018	24.279	0.022	0.022	0.000	0.000	0.000	0.000
415	A	437	ALA	0	0.005	0.007	21.431	0.018	0.018	0.000	0.000	0.000	0.000
416	A	438	HIS	1	0.773	0.900	20.029	-0.240	-0.240	0.000	0.000	0.000	0.000
417	A	439	GLU	-1	-0.824	-0.935	19.891	0.288	0.288	0.000	0.000	0.000	0.000
418	A	440	LEU	0	-0.079	-0.055	20.216	0.022	0.022	0.000	0.000	0.000	0.000
419	A	441	GLY	0	-0.026	-0.005	16.421	0.012	0.012	0.000	0.000	0.000	0.000
420	A	442	TYR	0	-0.052	-0.042	15.945	0.013	0.013	0.000	0.000	0.000	0.000
421	A	443	GLU	-1	-0.815	-0.888	17.289	0.221	0.221	0.000	0.000	0.000	0.000
422	A	444	GLN	0	-0.019	-0.017	15.489	0.028	0.028	0.000	0.000	0.000	0.000
423	A	445	LEU	0	-0.040	-0.030	10.163	0.056	0.056	0.000	0.000	0.000	0.000
424	A	446	ALA	0	-0.026	-0.017	14.361	-0.053	-0.053	0.000	0.000	0.000	0.000
425	A	447	ASP	-1	-0.915	-0.944	13.612	-0.153	-0.153	0.000	0.000	0.000	0.000
426	A	448	PHE	0	0.031	0.000	15.018	-0.029	-0.029	0.000	0.000	0.000	0.000
427	A	449	ALA	0	0.012	0.010	16.742	-0.015	-0.015	0.000	0.000	0.000	0.000
428	A	450	GLN	0	0.070	0.041	8.501	0.137	0.137	0.000	0.000	0.000	0.000
429	A	451	GLN	0	0.007	0.002	12.459	-0.013	-0.013	0.000	0.000	0.000	0.000
430	A	452	GLN	0	-0.024	-0.027	13.996	-0.044	-0.044	0.000	0.000	0.000	0.000
431	A	453	GLU	-1	-0.972	-0.976	13.025	-0.464	-0.464	0.000	0.000	0.000	0.000
432	A	454	ILE	0	-0.046	-0.031	8.355	-0.100	-0.100	0.000	0.000	0.000	0.000
433	A	455	GLU	-1	-1.000	-0.978	11.193	-0.089	-0.089	0.000	0.000	0.000	0.000
434	A	456	ALA	0	-0.071	-0.036	12.853	-0.017	-0.017	0.000	0.000	0.000	0.000
435	A	484	ASN	0	-0.006	-0.020	3.677	0.253	0.439	0.001	-0.051	-0.136	0.000
436	A	485	LEU	0	-0.101	-0.052	2.499	-5.428	-3.567	0.678	-1.008	-1.530	-0.013
437	A	486	GLU	-1	-0.857	-0.903	3.862	-1.510	-1.216	0.003	-0.139	-0.157	-0.001
438	A	487	ASP	-1	-0.871	-0.922	5.497	0.596	0.596	0.000	0.000	0.000	0.000
439	A	488	PRO	0	-0.020	-0.051	9.112	0.074	0.074	0.000	0.000	0.000	0.000
440	A	489	GLU	-1	-0.931	-0.957	11.400	-0.051	-0.051	0.000	0.000	0.000	0.000
441	A	490	GLU	-1	-0.847	-0.937	7.705	-0.643	-0.643	0.000	0.000	0.000	0.000
442	A	491	VAL	0	-0.030	-0.009	6.565	-0.030	-0.030	0.000	0.000	0.000	0.000
443	A	492	GLU	-1	-0.827	-0.890	8.290	0.292	0.292	0.000	0.000	0.000	0.000
444	A	493	GLN	0	-0.026	-0.006	10.701	-0.070	-0.070	0.000	0.000	0.000	0.000
445	A	494	SER	0	0.002	-0.005	5.808	-0.190	-0.190	0.000	0.000	0.000	0.000
446	A	495	ILE	0	-0.029	-0.017	8.649	-0.021	-0.021	0.000	0.000	0.000	0.000
447	A	496	LEU	0	-0.034	-0.018	10.790	-0.044	-0.044	0.000	0.000	0.000	0.000
448	A	497	SER	0	-0.012	0.001	11.067	0.008	0.008	0.000	0.000	0.000	0.000
449	A	498	SER	0	0.024	0.035	10.183	0.029	0.029	0.000	0.000	0.000	0.000
450	A	499	ILE	0	0.004	-0.002	12.239	0.010	0.010	0.000	0.000	0.000	0.000
451	A	500	LEU	0	-0.018	-0.023	15.589	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	501	ASN	0	-0.029	-0.007	14.456	-0.018	-0.018	0.000	0.000	0.000	0.000
453	A	502	PHE	0	0.021	0.016	16.236	0.009	0.009	0.000	0.000	0.000	0.000
454	A	503	ARG	1	0.881	0.911	17.863	-0.071	-0.071	0.000	0.000	0.000	0.000
455	A	504	ARG	1	0.959	0.994	16.752	0.152	0.152	0.000	0.000	0.000	0.000
456	A	505	LYS	1	1.006	1.009	20.023	0.058	0.058	0.000	0.000	0.000	0.000
457	A	506	ARG	1	0.855	0.910	21.784	-0.061	-0.061	0.000	0.000	0.000	0.000
458	A	507	ASN	0	-0.001	-0.005	23.908	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	508	ASP	-1	-0.875	-0.943	24.980	-0.063	-0.063	0.000	0.000	0.000	0.000
460	A	509	LEU	0	-0.070	-0.041	25.791	0.003	0.003	0.000	0.000	0.000	0.000
461	A	510	GLU	-1	-0.962	-0.991	27.550	0.025	0.025	0.000	0.000	0.000	0.000
462	A	511	HIS	0	-0.044	-0.024	29.382	0.005	0.005	0.000	0.000	0.000	0.000
463	A	512	HIS	0	-0.098	-0.024	28.180	0.002	0.002	0.000	0.000	0.000	0.000
464	A	513	HIS	0	-0.066	-0.018	31.106	0.002	0.002	0.000	0.000	0.000	0.000

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