FMO DATABASE

FMODB ID: ZYM9N

Calculation Name: 1ZQ1-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZQ1

Chain ID: C

ChEMBL ID:

UniProt ID: Q9V0T9

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	508
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9811287.844403
FMO2-HF: Nuclear repulsion	9611607.880431
FMO2-HF: Total energy	-199679.963971
FMO2-MP2: Total energy	-200273.603494

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(C:5:THR)

Summations of interaction energy for fragment #1(C:5:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.762	-0.496	0.111	-1.926	-1.451	-0.002

Interaction energy analysis for fragmet #1(C:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.001

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	C	7	LYS	1	0.837	0.923	2.858	-3.054	0.212	0.111	-1.926	-1.451	-0.002
4	C	8	PHE	0	-0.009	-0.018	5.448	1.144	1.144	0.000	0.000	0.000	0.000
5	C	9	ASN	0	0.016	0.012	7.250	-0.115	-0.115	0.000	0.000	0.000	0.000
6	C	10	TYR	0	-0.040	-0.041	7.491	0.579	0.579	0.000	0.000	0.000	0.000
7	C	11	GLU	-1	-0.841	-0.921	10.756	-0.186	-0.186	0.000	0.000	0.000	0.000
8	C	12	GLU	-1	-0.915	-0.953	11.669	0.131	0.131	0.000	0.000	0.000	0.000
9	C	13	LEU	0	0.005	0.008	12.375	0.035	0.035	0.000	0.000	0.000	0.000
10	C	14	GLY	0	0.015	-0.015	14.778	-0.042	-0.042	0.000	0.000	0.000	0.000
11	C	15	LEU	0	-0.050	-0.011	12.653	0.021	0.021	0.000	0.000	0.000	0.000
12	C	16	LYS	1	0.814	0.921	16.053	0.390	0.390	0.000	0.000	0.000	0.000
13	C	17	VAL	0	0.037	0.002	15.703	-0.031	-0.031	0.000	0.000	0.000	0.000
14	C	18	GLY	0	0.018	0.027	18.746	0.040	0.040	0.000	0.000	0.000	0.000
15	C	19	LEU	0	-0.008	-0.018	18.993	-0.048	-0.048	0.000	0.000	0.000	0.000
16	C	20	GLU	-1	-0.856	-0.921	22.502	-0.255	-0.255	0.000	0.000	0.000	0.000
17	C	21	ILE	0	-0.025	-0.019	22.787	-0.023	-0.023	0.000	0.000	0.000	0.000
18	C	22	HIS	0	0.007	0.014	27.115	0.010	0.010	0.000	0.000	0.000	0.000
19	C	23	ARG	1	0.883	0.930	28.066	0.216	0.216	0.000	0.000	0.000	0.000
20	C	24	GLN	0	0.004	0.002	31.796	0.012	0.012	0.000	0.000	0.000	0.000
21	C	25	LEU	0	0.006	0.018	34.878	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	26	ASP	-1	-0.884	-0.926	37.184	-0.131	-0.131	0.000	0.000	0.000	0.000
23	C	27	THR	0	0.037	0.012	39.328	0.005	0.005	0.000	0.000	0.000	0.000
24	C	28	LYS	1	0.809	0.954	42.327	0.084	0.084	0.000	0.000	0.000	0.000
25	C	29	LYS	1	0.843	0.915	44.040	0.106	0.106	0.000	0.000	0.000	0.000
26	C	30	LEU	0	-0.050	-0.023	41.113	0.005	0.005	0.000	0.000	0.000	0.000
27	C	31	PHE	0	0.018	-0.010	44.209	0.003	0.003	0.000	0.000	0.000	0.000
28	C	32	SER	0	0.070	0.006	48.064	0.005	0.005	0.000	0.000	0.000	0.000
29	C	33	PRO	0	0.015	-0.004	49.001	-0.004	-0.004	0.000	0.000	0.000	0.000
30	C	34	VAL	0	0.000	0.003	48.702	0.003	0.003	0.000	0.000	0.000	0.000
31	C	35	PRO	0	0.040	0.030	47.151	-0.004	-0.004	0.000	0.000	0.000	0.000
32	C	36	SER	0	-0.009	-0.004	42.142	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	37	GLU	-1	-0.939	-0.985	42.879	-0.105	-0.105	0.000	0.000	0.000	0.000
34	C	38	LEU	0	-0.036	-0.026	40.265	-0.002	-0.002	0.000	0.000	0.000	0.000
35	C	39	SER	0	0.014	-0.009	44.778	0.004	0.004	0.000	0.000	0.000	0.000
36	C	40	ASP	-1	-0.844	-0.922	45.439	-0.133	-0.133	0.000	0.000	0.000	0.000
37	C	41	LYS	1	0.795	0.910	48.420	0.084	0.084	0.000	0.000	0.000	0.000
38	C	42	VAL	0	0.001	-0.006	50.930	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	43	GLU	-1	-0.824	-0.926	53.327	-0.077	-0.077	0.000	0.000	0.000	0.000
40	C	44	PHE	0	-0.040	-0.010	55.952	0.003	0.003	0.000	0.000	0.000	0.000
41	C	45	THR	0	-0.022	-0.030	54.463	-0.004	-0.004	0.000	0.000	0.000	0.000
42	C	46	PHE	0	0.031	0.023	53.369	0.004	0.004	0.000	0.000	0.000	0.000
43	C	47	GLN	0	0.012	0.001	55.181	-0.004	-0.004	0.000	0.000	0.000	0.000
44	C	48	ARG	1	0.849	0.903	53.701	0.084	0.084	0.000	0.000	0.000	0.000
45	C	49	ARG	1	0.946	0.986	54.084	0.075	0.075	0.000	0.000	0.000	0.000
46	C	50	LEU	0	0.060	0.052	49.049	0.003	0.003	0.000	0.000	0.000	0.000
47	C	51	ARG	1	0.908	0.932	52.981	0.075	0.075	0.000	0.000	0.000	0.000
48	C	52	PRO	0	-0.013	0.007	51.040	0.000	0.000	0.000	0.000	0.000	0.000
49	C	53	THR	0	-0.014	-0.010	51.695	0.002	0.002	0.000	0.000	0.000	0.000
50	C	54	MET	0	-0.047	-0.010	52.390	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	55	SER	0	-0.016	-0.010	51.118	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	56	GLU	-1	-0.841	-0.930	51.870	-0.071	-0.071	0.000	0.000	0.000	0.000
53	C	57	LEU	0	-0.050	-0.022	52.962	0.004	0.004	0.000	0.000	0.000	0.000
54	C	58	GLY	0	0.004	-0.002	56.080	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	59	GLU	-1	-0.946	-0.952	50.873	-0.082	-0.082	0.000	0.000	0.000	0.000
56	C	60	ILE	0	-0.037	-0.028	51.720	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	61	ASP	-1	-0.802	-0.897	45.625	-0.116	-0.116	0.000	0.000	0.000	0.000
58	C	62	PRO	0	0.058	0.019	46.215	0.000	0.000	0.000	0.000	0.000	0.000
59	C	63	ALA	0	0.058	0.047	43.609	0.000	0.000	0.000	0.000	0.000	0.000
60	C	64	ALA	0	0.062	0.020	45.585	0.000	0.000	0.000	0.000	0.000	0.000
61	C	65	LEU	0	-0.023	-0.014	47.813	0.003	0.003	0.000	0.000	0.000	0.000
62	C	66	GLU	-1	-0.952	-0.984	45.386	-0.125	-0.125	0.000	0.000	0.000	0.000
63	C	67	GLU	-1	-0.768	-0.868	46.501	-0.125	-0.125	0.000	0.000	0.000	0.000
64	C	68	PHE	0	-0.005	-0.002	48.852	0.004	0.004	0.000	0.000	0.000	0.000
65	C	69	LYS	1	0.923	0.964	51.328	0.096	0.096	0.000	0.000	0.000	0.000
66	C	70	LYS	1	0.757	0.887	45.281	0.130	0.130	0.000	0.000	0.000	0.000
67	C	71	GLY	0	-0.018	-0.007	51.954	0.000	0.000	0.000	0.000	0.000	0.000
68	C	72	ARG	1	0.821	0.885	45.166	0.127	0.127	0.000	0.000	0.000	0.000
69	C	73	VAL	0	-0.049	-0.009	52.689	0.002	0.002	0.000	0.000	0.000	0.000
70	C	74	TYR	0	0.022	-0.012	48.495	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	75	VAL	0	0.017	0.020	51.467	0.005	0.005	0.000	0.000	0.000	0.000
72	C	76	TYR	0	-0.021	-0.033	48.328	-0.004	-0.004	0.000	0.000	0.000	0.000
73	C	77	GLU	-1	-0.767	-0.889	49.478	-0.108	-0.108	0.000	0.000	0.000	0.000
74	C	78	GLY	0	0.062	0.019	50.666	-0.004	-0.004	0.000	0.000	0.000	0.000
75	C	79	ASN	0	-0.038	-0.020	51.022	0.005	0.005	0.000	0.000	0.000	0.000
76	C	80	TYR	0	0.022	-0.004	54.432	0.000	0.000	0.000	0.000	0.000	0.000
77	C	81	GLU	-1	-0.891	-0.921	54.616	-0.076	-0.076	0.000	0.000	0.000	0.000
78	C	82	LEU	0	-0.036	-0.004	48.705	0.000	0.000	0.000	0.000	0.000	0.000
79	C	83	THR	0	-0.091	-0.059	50.803	-0.006	-0.006	0.000	0.000	0.000	0.000
80	C	84	ASP	-1	-0.780	-0.880	51.807	-0.084	-0.084	0.000	0.000	0.000	0.000
81	C	85	LEU	0	0.039	-0.001	53.950	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	86	VAL	0	0.038	0.057	50.768	-0.002	-0.002	0.000	0.000	0.000	0.000
83	C	87	TYR	0	-0.082	-0.052	46.239	-0.004	-0.004	0.000	0.000	0.000	0.000
84	C	88	MET	0	-0.060	-0.038	50.888	-0.003	-0.003	0.000	0.000	0.000	0.000
85	C	89	ASP	-1	-0.907	-0.926	52.674	-0.085	-0.085	0.000	0.000	0.000	0.000
86	C	90	GLU	-1	-0.869	-0.920	54.195	-0.070	-0.070	0.000	0.000	0.000	0.000
87	C	91	GLU	-1	-0.858	-0.936	56.220	-0.067	-0.067	0.000	0.000	0.000	0.000
88	C	92	PRO	0	-0.012	0.001	54.995	-0.003	-0.003	0.000	0.000	0.000	0.000
89	C	93	PRO	0	0.025	0.021	50.179	0.000	0.000	0.000	0.000	0.000	0.000
90	C	94	ARG	1	0.845	0.903	51.418	0.074	0.074	0.000	0.000	0.000	0.000
91	C	95	GLY	0	-0.015	0.007	48.151	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	96	PRO	0	0.048	0.013	43.925	0.003	0.003	0.000	0.000	0.000	0.000
93	C	97	ASP	-1	-0.821	-0.897	44.802	-0.085	-0.085	0.000	0.000	0.000	0.000
94	C	98	ARG	1	0.880	0.897	44.296	0.077	0.077	0.000	0.000	0.000	0.000
95	C	99	GLU	-1	-0.846	-0.886	42.073	-0.097	-0.097	0.000	0.000	0.000	0.000
96	C	100	ALA	0	0.021	0.007	40.246	-0.003	-0.003	0.000	0.000	0.000	0.000
97	C	101	LEU	0	-0.001	-0.006	39.492	-0.005	-0.005	0.000	0.000	0.000	0.000
98	C	102	GLU	-1	-0.900	-0.961	39.804	-0.080	-0.080	0.000	0.000	0.000	0.000
99	C	103	VAL	0	-0.007	-0.001	35.877	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	104	ALA	0	0.021	0.013	35.556	-0.008	-0.008	0.000	0.000	0.000	0.000
101	C	105	LEU	0	-0.002	-0.004	35.035	-0.004	-0.004	0.000	0.000	0.000	0.000
102	C	106	GLN	0	-0.025	-0.022	34.373	-0.006	-0.006	0.000	0.000	0.000	0.000
103	C	107	ILE	0	0.019	0.007	30.112	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	108	ALA	0	0.024	-0.002	30.768	-0.007	-0.007	0.000	0.000	0.000	0.000
105	C	109	TYR	0	0.038	0.012	31.090	0.000	0.000	0.000	0.000	0.000	0.000
106	C	110	LEU	0	-0.066	0.001	28.808	0.002	0.002	0.000	0.000	0.000	0.000
107	C	111	LEU	0	-0.014	-0.007	25.521	-0.013	-0.013	0.000	0.000	0.000	0.000
108	C	112	ASN	0	-0.120	-0.072	25.853	0.009	0.009	0.000	0.000	0.000	0.000
109	C	113	ALA	0	0.010	0.001	29.477	0.005	0.005	0.000	0.000	0.000	0.000
110	C	114	LYS	1	0.819	0.908	30.966	0.097	0.097	0.000	0.000	0.000	0.000
111	C	115	PRO	0	-0.019	-0.018	35.022	-0.002	-0.002	0.000	0.000	0.000	0.000
112	C	116	VAL	0	-0.001	0.007	37.584	0.006	0.006	0.000	0.000	0.000	0.000
113	C	117	ASP	-1	-0.811	-0.881	40.237	-0.056	-0.056	0.000	0.000	0.000	0.000
114	C	118	GLU	-1	-0.877	-0.938	43.754	-0.057	-0.057	0.000	0.000	0.000	0.000
115	C	119	VAL	0	-0.028	-0.006	42.007	-0.003	-0.003	0.000	0.000	0.000	0.000
116	C	120	TYR	0	-0.013	-0.033	43.916	0.003	0.003	0.000	0.000	0.000	0.000
117	C	121	TYR	0	-0.002	-0.028	41.037	-0.003	-0.003	0.000	0.000	0.000	0.000
118	C	122	MET	0	-0.039	-0.019	42.558	0.006	0.006	0.000	0.000	0.000	0.000
119	C	123	ARG	1	0.853	0.930	44.622	0.079	0.079	0.000	0.000	0.000	0.000
120	C	124	LYS	1	0.809	0.886	36.531	0.160	0.160	0.000	0.000	0.000	0.000
121	C	125	ILE	0	-0.011	-0.004	42.910	0.000	0.000	0.000	0.000	0.000	0.000
122	C	126	VAL	0	-0.049	-0.039	41.590	-0.007	-0.007	0.000	0.000	0.000	0.000
123	C	127	ILE	0	-0.024	-0.014	43.303	0.005	0.005	0.000	0.000	0.000	0.000
124	C	128	ASP	-1	-0.958	-0.967	41.213	-0.154	-0.154	0.000	0.000	0.000	0.000
125	C	129	GLY	0	0.087	0.063	44.412	0.003	0.003	0.000	0.000	0.000	0.000
126	C	130	SER	0	-0.006	0.005	41.631	0.005	0.005	0.000	0.000	0.000	0.000
127	C	131	ASN	0	0.053	0.019	42.880	-0.007	-0.007	0.000	0.000	0.000	0.000
128	C	132	VAL	0	-0.004	0.001	45.925	0.002	0.002	0.000	0.000	0.000	0.000
129	C	133	SER	0	-0.001	-0.023	48.977	0.002	0.002	0.000	0.000	0.000	0.000
130	C	134	GLY	0	-0.052	-0.012	48.525	0.003	0.003	0.000	0.000	0.000	0.000
131	C	135	PHE	0	-0.015	-0.032	45.315	-0.004	-0.004	0.000	0.000	0.000	0.000
132	C	136	GLN	0	-0.061	-0.032	37.566	0.000	0.000	0.000	0.000	0.000	0.000
133	C	137	ARG	1	0.854	0.932	43.051	0.097	0.097	0.000	0.000	0.000	0.000
134	C	138	THR	0	-0.016	-0.056	38.241	-0.004	-0.004	0.000	0.000	0.000	0.000
135	C	139	ALA	0	0.039	0.026	39.548	0.008	0.008	0.000	0.000	0.000	0.000
136	C	140	ILE	0	0.019	0.018	36.010	-0.007	-0.007	0.000	0.000	0.000	0.000
137	C	141	ILE	0	-0.029	-0.021	36.668	0.007	0.007	0.000	0.000	0.000	0.000
138	C	142	ALA	0	-0.017	-0.003	33.768	0.008	0.008	0.000	0.000	0.000	0.000
139	C	143	THR	0	-0.008	-0.010	32.749	-0.007	-0.007	0.000	0.000	0.000	0.000
140	C	144	ASP	-1	-0.892	-0.930	29.885	-0.100	-0.100	0.000	0.000	0.000	0.000
141	C	145	GLY	0	0.041	0.023	28.643	0.014	0.014	0.000	0.000	0.000	0.000
142	C	146	LYS	1	0.748	0.843	23.948	0.080	0.080	0.000	0.000	0.000	0.000
143	C	147	VAL	0	0.019	0.029	19.487	0.011	0.011	0.000	0.000	0.000	0.000
144	C	148	GLU	-1	-0.782	-0.877	19.810	-0.100	-0.100	0.000	0.000	0.000	0.000
145	C	149	THR	0	-0.008	-0.017	14.092	-0.070	-0.070	0.000	0.000	0.000	0.000
146	C	150	PRO	0	0.018	0.014	11.211	0.053	0.053	0.000	0.000	0.000	0.000
147	C	151	TRP	0	0.016	0.012	7.048	0.177	0.177	0.000	0.000	0.000	0.000
148	C	152	GLY	0	-0.015	-0.008	13.097	0.035	0.035	0.000	0.000	0.000	0.000
149	C	153	ALA	0	-0.058	-0.033	16.873	-0.049	-0.049	0.000	0.000	0.000	0.000
150	C	154	VAL	0	0.019	0.018	17.509	-0.007	-0.007	0.000	0.000	0.000	0.000
151	C	155	GLY	0	0.035	0.018	20.496	0.017	0.017	0.000	0.000	0.000	0.000
152	C	156	ILE	0	-0.013	-0.013	23.447	-0.027	-0.027	0.000	0.000	0.000	0.000
153	C	157	PRO	0	-0.004	0.003	26.234	0.019	0.019	0.000	0.000	0.000	0.000
154	C	158	THR	0	-0.037	-0.033	29.444	0.018	0.018	0.000	0.000	0.000	0.000
155	C	159	ILE	0	0.031	0.046	29.807	-0.014	-0.014	0.000	0.000	0.000	0.000
156	C	160	CYS	0	0.009	0.005	32.609	0.017	0.017	0.000	0.000	0.000	0.000
157	C	161	LEU	0	0.019	0.032	35.048	-0.009	-0.009	0.000	0.000	0.000	0.000
158	C	162	GLU	-1	-0.788	-0.848	36.124	-0.156	-0.156	0.000	0.000	0.000	0.000
159	C	163	GLU	-1	-0.739	-0.842	39.134	-0.113	-0.113	0.000	0.000	0.000	0.000
160	C	164	ASP	-1	-0.804	-0.892	37.585	-0.185	-0.185	0.000	0.000	0.000	0.000
161	C	165	ALA	0	0.021	0.002	39.422	0.008	0.008	0.000	0.000	0.000	0.000
162	C	166	ALA	0	0.005	0.012	41.373	-0.004	-0.004	0.000	0.000	0.000	0.000
163	C	167	ARG	1	0.757	0.870	41.056	0.130	0.130	0.000	0.000	0.000	0.000
164	C	168	ILE	0	-0.043	-0.020	40.518	0.006	0.006	0.000	0.000	0.000	0.000
165	C	169	ILE	0	-0.054	-0.026	42.822	-0.006	-0.006	0.000	0.000	0.000	0.000
166	C	170	GLU	-1	-0.856	-0.945	45.389	-0.121	-0.121	0.000	0.000	0.000	0.000
167	C	171	ARG	1	0.926	0.965	38.636	0.175	0.175	0.000	0.000	0.000	0.000
168	C	172	LYS	1	0.853	0.962	46.387	0.102	0.102	0.000	0.000	0.000	0.000
169	C	173	ASP	-1	-0.911	-0.969	49.349	-0.113	-0.113	0.000	0.000	0.000	0.000
170	C	174	LYS	1	0.877	0.926	50.561	0.094	0.094	0.000	0.000	0.000	0.000
171	C	175	GLU	-1	-0.852	-0.925	50.976	-0.093	-0.093	0.000	0.000	0.000	0.000
172	C	176	VAL	0	-0.075	-0.014	45.443	-0.004	-0.004	0.000	0.000	0.000	0.000
173	C	177	ILE	0	0.023	0.009	48.154	0.004	0.004	0.000	0.000	0.000	0.000
174	C	178	TYR	0	-0.033	-0.040	43.294	-0.011	-0.011	0.000	0.000	0.000	0.000
175	C	179	ARG	1	0.759	0.884	45.882	0.126	0.126	0.000	0.000	0.000	0.000
176	C	180	LEU	0	0.036	0.002	45.830	-0.006	-0.006	0.000	0.000	0.000	0.000
177	C	181	ASP	-1	-0.757	-0.856	45.405	-0.129	-0.129	0.000	0.000	0.000	0.000
178	C	182	ARG	1	0.882	0.910	37.385	0.169	0.169	0.000	0.000	0.000	0.000
179	C	183	LEU	0	-0.066	-0.006	42.460	-0.004	-0.004	0.000	0.000	0.000	0.000
180	C	184	GLY	0	0.084	0.031	43.298	0.006	0.006	0.000	0.000	0.000	0.000
181	C	185	ILE	0	-0.074	-0.013	39.224	0.003	0.003	0.000	0.000	0.000	0.000
182	C	186	PRO	0	-0.021	-0.006	39.361	-0.005	-0.005	0.000	0.000	0.000	0.000
183	C	187	LEU	0	-0.037	-0.015	34.302	-0.010	-0.010	0.000	0.000	0.000	0.000
184	C	188	ILE	0	-0.002	0.001	31.817	0.008	0.008	0.000	0.000	0.000	0.000
185	C	189	GLU	-1	-0.889	-0.956	30.985	-0.207	-0.207	0.000	0.000	0.000	0.000
186	C	190	ILE	0	-0.012	-0.010	26.505	0.013	0.013	0.000	0.000	0.000	0.000
187	C	191	SER	0	0.039	0.020	26.617	-0.019	-0.019	0.000	0.000	0.000	0.000
188	C	192	THR	0	-0.067	-0.035	20.807	0.005	0.005	0.000	0.000	0.000	0.000
189	C	193	THR	0	0.037	0.016	22.745	0.028	0.028	0.000	0.000	0.000	0.000
190	C	194	PRO	0	-0.042	-0.033	21.798	-0.028	-0.028	0.000	0.000	0.000	0.000
191	C	195	ASP	-1	-0.885	-0.969	19.958	-0.273	-0.273	0.000	0.000	0.000	0.000
192	C	196	ILE	0	0.010	0.025	14.711	-0.012	-0.012	0.000	0.000	0.000	0.000
193	C	197	HIS	1	0.846	0.922	12.767	0.306	0.306	0.000	0.000	0.000	0.000
194	C	198	HIS	0	-0.008	-0.032	5.951	0.446	0.446	0.000	0.000	0.000	0.000
195	C	199	PRO	0	0.029	0.016	9.080	0.184	0.184	0.000	0.000	0.000	0.000
196	C	200	GLU	-1	-0.848	-0.937	7.249	-1.569	-1.569	0.000	0.000	0.000	0.000
197	C	201	GLN	0	-0.009	0.010	10.133	0.189	0.189	0.000	0.000	0.000	0.000
198	C	202	ALA	0	0.017	0.011	12.699	0.134	0.134	0.000	0.000	0.000	0.000
199	C	203	LYS	1	0.898	0.952	12.472	1.090	1.090	0.000	0.000	0.000	0.000
200	C	204	VAL	0	-0.005	-0.002	12.748	0.103	0.103	0.000	0.000	0.000	0.000
201	C	205	VAL	0	0.017	0.009	15.512	0.075	0.075	0.000	0.000	0.000	0.000
202	C	206	ALA	0	0.021	-0.009	17.999	0.047	0.047	0.000	0.000	0.000	0.000
203	C	207	LYS	1	0.838	0.909	17.221	0.380	0.380	0.000	0.000	0.000	0.000
204	C	208	PHE	0	-0.013	-0.002	19.511	0.044	0.044	0.000	0.000	0.000	0.000
205	C	209	ILE	0	0.053	0.019	21.310	0.033	0.033	0.000	0.000	0.000	0.000
206	C	210	GLY	0	-0.002	0.008	22.863	0.022	0.022	0.000	0.000	0.000	0.000
207	C	211	ASP	-1	-0.803	-0.913	22.287	-0.251	-0.251	0.000	0.000	0.000	0.000
208	C	212	ALA	0	-0.016	-0.003	25.088	0.024	0.024	0.000	0.000	0.000	0.000
209	C	213	LEU	0	-0.005	-0.018	27.078	0.017	0.017	0.000	0.000	0.000	0.000
210	C	214	ARG	1	0.834	0.928	24.734	0.231	0.231	0.000	0.000	0.000	0.000
211	C	215	ALA	0	0.033	0.012	29.102	0.013	0.013	0.000	0.000	0.000	0.000
212	C	216	THR	0	-0.029	-0.024	30.850	0.011	0.011	0.000	0.000	0.000	0.000
213	C	217	LYS	1	0.783	0.887	33.109	0.115	0.115	0.000	0.000	0.000	0.000
214	C	218	LYS	1	0.875	0.936	34.882	0.105	0.105	0.000	0.000	0.000	0.000
215	C	219	VAL	0	-0.012	0.014	31.079	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	220	LYS	1	0.821	0.900	34.263	0.135	0.135	0.000	0.000	0.000	0.000
217	C	221	ARG	1	0.806	0.865	31.112	0.162	0.162	0.000	0.000	0.000	0.000
218	C	222	GLY	0	0.054	0.020	32.036	0.013	0.013	0.000	0.000	0.000	0.000
219	C	223	LEU	0	0.006	0.003	31.386	-0.014	-0.014	0.000	0.000	0.000	0.000
220	C	224	GLY	0	-0.002	0.017	31.285	-0.015	-0.015	0.000	0.000	0.000	0.000
221	C	225	THR	0	-0.046	-0.033	31.765	0.013	0.013	0.000	0.000	0.000	0.000
222	C	226	ILE	0	0.004	-0.013	26.435	0.008	0.008	0.000	0.000	0.000	0.000
223	C	227	ARG	1	0.839	0.930	28.111	0.208	0.208	0.000	0.000	0.000	0.000
224	C	228	GLN	0	0.021	0.020	21.833	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	229	ASP	-1	-0.807	-0.898	24.102	-0.351	-0.351	0.000	0.000	0.000	0.000
226	C	230	LEU	0	0.029	0.012	18.031	-0.010	-0.010	0.000	0.000	0.000	0.000
227	C	231	ASN	0	-0.018	-0.003	21.331	0.038	0.038	0.000	0.000	0.000	0.000
228	C	232	VAL	0	0.025	0.035	17.257	-0.003	-0.003	0.000	0.000	0.000	0.000
229	C	233	SER	0	0.029	0.004	18.877	0.071	0.071	0.000	0.000	0.000	0.000
230	C	234	ILE	0	0.051	0.035	15.620	-0.069	-0.069	0.000	0.000	0.000	0.000
231	C	235	LYS	1	0.839	0.927	17.180	0.209	0.209	0.000	0.000	0.000	0.000
232	C	236	GLY	0	-0.002	0.006	20.373	0.006	0.006	0.000	0.000	0.000	0.000
233	C	237	GLY	0	-0.021	-0.006	21.675	0.004	0.004	0.000	0.000	0.000	0.000
234	C	238	ALA	0	-0.006	-0.004	22.611	0.035	0.035	0.000	0.000	0.000	0.000
235	C	239	ARG	1	0.896	0.946	23.202	0.251	0.251	0.000	0.000	0.000	0.000
236	C	240	ILE	0	-0.053	-0.023	22.939	0.019	0.019	0.000	0.000	0.000	0.000
237	C	241	GLU	-1	-0.858	-0.930	23.596	-0.317	-0.317	0.000	0.000	0.000	0.000
238	C	242	ILE	0	-0.017	-0.020	20.231	0.004	0.004	0.000	0.000	0.000	0.000
239	C	243	LYS	1	0.770	0.877	24.285	0.290	0.290	0.000	0.000	0.000	0.000
240	C	244	GLY	0	0.002	-0.012	25.559	-0.020	-0.020	0.000	0.000	0.000	0.000
241	C	245	VAL	0	0.005	0.014	19.691	-0.019	-0.019	0.000	0.000	0.000	0.000
242	C	246	GLN	0	-0.007	-0.009	22.118	0.001	0.001	0.000	0.000	0.000	0.000
243	C	247	GLU	-1	-0.845	-0.941	19.438	-0.586	-0.586	0.000	0.000	0.000	0.000
244	C	248	LEU	0	0.032	0.020	17.534	-0.063	-0.063	0.000	0.000	0.000	0.000
245	C	249	ASP	-1	-0.872	-0.937	15.651	-0.789	-0.789	0.000	0.000	0.000	0.000
246	C	250	MET	0	0.000	0.007	14.953	-0.180	-0.180	0.000	0.000	0.000	0.000
247	C	251	ILE	0	-0.045	-0.019	15.098	-0.099	-0.099	0.000	0.000	0.000	0.000
248	C	252	PRO	0	0.001	0.010	10.436	-0.009	-0.009	0.000	0.000	0.000	0.000
249	C	253	ILE	0	0.050	0.018	12.123	-0.138	-0.138	0.000	0.000	0.000	0.000
250	C	254	ILE	0	0.026	0.018	13.112	0.029	0.029	0.000	0.000	0.000	0.000
251	C	255	ILE	0	-0.031	-0.010	13.538	0.057	0.057	0.000	0.000	0.000	0.000
252	C	256	GLU	-1	-0.909	-0.955	8.393	-3.233	-3.233	0.000	0.000	0.000	0.000
253	C	257	ARG	1	0.891	0.920	12.411	1.208	1.208	0.000	0.000	0.000	0.000
254	C	258	GLU	-1	-0.775	-0.859	14.768	-0.439	-0.439	0.000	0.000	0.000	0.000
255	C	259	VAL	0	-0.004	0.001	12.046	0.118	0.118	0.000	0.000	0.000	0.000
256	C	260	GLU	-1	-0.844	-0.915	12.808	-1.143	-1.143	0.000	0.000	0.000	0.000
257	C	261	ARG	1	0.758	0.859	14.454	0.594	0.594	0.000	0.000	0.000	0.000
258	C	262	GLN	0	-0.023	-0.031	18.214	0.102	0.102	0.000	0.000	0.000	0.000
259	C	263	LEU	0	-0.003	0.010	12.946	0.088	0.088	0.000	0.000	0.000	0.000
260	C	264	ASN	0	-0.036	-0.033	15.556	0.118	0.118	0.000	0.000	0.000	0.000
261	C	265	LEU	0	0.014	0.008	18.576	0.064	0.064	0.000	0.000	0.000	0.000
262	C	266	LEU	0	-0.009	0.008	19.354	0.049	0.049	0.000	0.000	0.000	0.000
263	C	267	LYS	1	0.929	0.966	14.310	0.543	0.543	0.000	0.000	0.000	0.000
264	C	268	ILE	0	-0.041	-0.025	21.137	0.034	0.034	0.000	0.000	0.000	0.000
265	C	269	ARG	1	0.846	0.912	23.653	0.224	0.224	0.000	0.000	0.000	0.000
266	C	270	ASP	-1	-0.836	-0.898	23.253	-0.149	-0.149	0.000	0.000	0.000	0.000
267	C	271	GLU	-1	-0.838	-0.906	25.170	-0.099	-0.099	0.000	0.000	0.000	0.000
268	C	272	LEU	0	-0.011	0.003	26.919	0.016	0.016	0.000	0.000	0.000	0.000
269	C	273	ARG	1	0.870	0.927	28.015	0.161	0.161	0.000	0.000	0.000	0.000
270	C	274	LYS	1	0.840	0.920	27.131	0.096	0.096	0.000	0.000	0.000	0.000
271	C	275	ARG	1	0.808	0.911	28.592	0.141	0.141	0.000	0.000	0.000	0.000
272	C	276	GLY	0	-0.017	0.011	33.045	0.008	0.008	0.000	0.000	0.000	0.000
273	C	277	VAL	0	-0.012	-0.004	34.180	0.005	0.005	0.000	0.000	0.000	0.000
274	C	278	LYS	1	0.948	0.962	34.728	0.069	0.069	0.000	0.000	0.000	0.000
275	C	279	PRO	0	0.090	0.039	35.143	0.003	0.003	0.000	0.000	0.000	0.000
276	C	280	LYS	1	0.914	0.956	37.481	0.079	0.079	0.000	0.000	0.000	0.000
277	C	281	ASP	-1	-0.888	-0.947	38.853	-0.084	-0.084	0.000	0.000	0.000	0.000
278	C	282	ILE	0	-0.017	0.007	35.343	0.001	0.001	0.000	0.000	0.000	0.000
279	C	283	LYS	1	0.889	0.936	40.045	0.075	0.075	0.000	0.000	0.000	0.000
280	C	284	GLU	-1	-0.863	-0.920	43.035	-0.116	-0.116	0.000	0.000	0.000	0.000
281	C	285	GLU	-1	-0.840	-0.902	44.296	-0.077	-0.077	0.000	0.000	0.000	0.000
282	C	286	PHE	0	0.010	-0.022	43.644	-0.003	-0.003	0.000	0.000	0.000	0.000
283	C	287	TYR	0	-0.036	-0.004	45.139	0.005	0.005	0.000	0.000	0.000	0.000
284	C	288	ASP	-1	-0.764	-0.851	47.133	-0.091	-0.091	0.000	0.000	0.000	0.000
285	C	289	VAL	0	0.012	-0.016	45.747	0.004	0.004	0.000	0.000	0.000	0.000
286	C	290	THR	0	-0.014	-0.037	48.672	-0.002	-0.002	0.000	0.000	0.000	0.000
287	C	291	ASP	-1	-0.762	-0.845	50.184	-0.075	-0.075	0.000	0.000	0.000	0.000
288	C	292	ILE	0	-0.091	-0.013	46.980	0.001	0.001	0.000	0.000	0.000	0.000
289	C	293	PHE	0	0.020	-0.056	43.181	-0.004	-0.004	0.000	0.000	0.000	0.000
290	C	294	GLU	-1	-0.897	-0.939	48.861	-0.071	-0.071	0.000	0.000	0.000	0.000
291	C	295	ASN	0	-0.103	-0.059	51.492	0.001	0.001	0.000	0.000	0.000	0.000
292	C	296	THR	0	0.005	0.080	45.944	-0.001	-0.001	0.000	0.000	0.000	0.000
293	C	297	LYS	1	0.950	0.956	45.246	0.091	0.091	0.000	0.000	0.000	0.000
294	C	298	SER	0	-0.001	0.006	41.401	-0.005	-0.005	0.000	0.000	0.000	0.000
295	C	299	LYS	1	0.947	0.948	43.537	0.117	0.117	0.000	0.000	0.000	0.000
296	C	300	ILE	0	-0.017	-0.008	38.995	0.004	0.004	0.000	0.000	0.000	0.000
297	C	301	ILE	0	0.093	0.046	42.120	0.002	0.002	0.000	0.000	0.000	0.000
298	C	302	ALA	0	0.042	0.036	45.336	0.004	0.004	0.000	0.000	0.000	0.000
299	C	303	ARG	1	0.884	0.938	43.535	0.128	0.128	0.000	0.000	0.000	0.000
300	C	304	VAL	0	-0.016	0.004	45.179	0.003	0.003	0.000	0.000	0.000	0.000
301	C	305	ILE	0	0.063	0.040	48.437	0.002	0.002	0.000	0.000	0.000	0.000
302	C	306	LYS	1	0.962	0.993	51.167	0.086	0.086	0.000	0.000	0.000	0.000
303	C	307	LYS	1	0.884	0.945	49.302	0.108	0.108	0.000	0.000	0.000	0.000
304	C	308	GLY	0	-0.006	0.004	53.410	0.001	0.001	0.000	0.000	0.000	0.000
305	C	309	GLY	0	-0.072	-0.032	49.938	-0.001	-0.001	0.000	0.000	0.000	0.000
306	C	310	LYS	1	0.849	0.892	49.205	0.086	0.086	0.000	0.000	0.000	0.000
307	C	311	VAL	0	0.000	-0.020	44.399	-0.007	-0.007	0.000	0.000	0.000	0.000
308	C	312	LEU	0	-0.034	0.002	45.295	0.004	0.004	0.000	0.000	0.000	0.000
309	C	313	ALA	0	-0.002	-0.007	42.537	-0.007	-0.007	0.000	0.000	0.000	0.000
310	C	314	ILE	0	0.030	0.002	39.064	0.002	0.002	0.000	0.000	0.000	0.000
311	C	315	LYS	1	0.880	0.950	40.240	0.080	0.080	0.000	0.000	0.000	0.000
312	C	316	LEU	0	-0.028	-0.014	34.337	-0.001	-0.001	0.000	0.000	0.000	0.000
313	C	317	PRO	0	0.006	-0.013	36.421	-0.003	-0.003	0.000	0.000	0.000	0.000
314	C	318	LYS	1	0.872	0.913	34.229	0.075	0.075	0.000	0.000	0.000	0.000
315	C	319	PHE	0	0.018	0.009	30.177	-0.009	-0.009	0.000	0.000	0.000	0.000
316	C	320	ARG	1	0.907	0.972	31.579	0.095	0.095	0.000	0.000	0.000	0.000
317	C	321	GLY	0	0.012	-0.008	29.066	0.003	0.003	0.000	0.000	0.000	0.000
318	C	322	LEU	0	-0.094	-0.044	26.044	-0.018	-0.018	0.000	0.000	0.000	0.000
319	C	323	ILE	0	-0.011	0.005	26.770	-0.024	-0.024	0.000	0.000	0.000	0.000
320	C	324	GLY	0	-0.003	-0.017	27.357	-0.019	-0.019	0.000	0.000	0.000	0.000
321	C	325	ARG	1	0.918	0.974	21.401	0.217	0.217	0.000	0.000	0.000	0.000
322	C	326	GLU	-1	-0.810	-0.903	18.849	-0.474	-0.474	0.000	0.000	0.000	0.000
323	C	327	ILE	0	-0.048	-0.038	19.248	-0.003	-0.003	0.000	0.000	0.000	0.000
324	C	328	GLN	0	0.033	0.004	17.033	-0.008	-0.008	0.000	0.000	0.000	0.000
325	C	329	PRO	0	0.021	0.026	14.586	0.086	0.086	0.000	0.000	0.000	0.000
326	C	330	GLY	0	0.010	-0.009	17.590	0.013	0.013	0.000	0.000	0.000	0.000
327	C	331	ARG	1	0.816	0.902	20.973	0.479	0.479	0.000	0.000	0.000	0.000
328	C	332	ARG	1	0.917	0.963	21.855	0.345	0.345	0.000	0.000	0.000	0.000
329	C	333	LEU	0	0.053	0.046	24.379	0.001	0.001	0.000	0.000	0.000	0.000
330	C	334	GLY	0	0.040	0.007	26.154	0.010	0.010	0.000	0.000	0.000	0.000
331	C	335	THR	0	-0.055	-0.032	26.041	0.007	0.007	0.000	0.000	0.000	0.000
332	C	336	GLU	-1	-0.736	-0.835	25.513	-0.379	-0.379	0.000	0.000	0.000	0.000
333	C	337	PHE	0	-0.025	-0.015	28.381	0.013	0.013	0.000	0.000	0.000	0.000
334	C	338	ALA	0	0.033	0.007	31.327	0.010	0.010	0.000	0.000	0.000	0.000
335	C	339	ASP	-1	-0.771	-0.881	28.203	-0.315	-0.315	0.000	0.000	0.000	0.000
336	C	340	ARG	1	0.753	0.852	30.938	0.237	0.237	0.000	0.000	0.000	0.000
337	C	341	ALA	0	0.019	0.009	33.832	0.013	0.013	0.000	0.000	0.000	0.000
338	C	342	LYS	1	0.872	0.942	30.880	0.289	0.289	0.000	0.000	0.000	0.000
339	C	343	LYS	1	0.792	0.907	36.641	0.163	0.163	0.000	0.000	0.000	0.000
340	C	344	TYR	0	-0.050	-0.037	38.822	0.008	0.008	0.000	0.000	0.000	0.000
341	C	345	VAL	0	-0.053	-0.041	39.625	0.008	0.008	0.000	0.000	0.000	0.000
342	C	346	PRO	0	-0.011	-0.005	38.153	-0.009	-0.009	0.000	0.000	0.000	0.000
343	C	347	GLY	0	0.017	0.020	35.902	-0.012	-0.012	0.000	0.000	0.000	0.000
344	C	348	ILE	0	-0.041	-0.016	33.277	0.009	0.009	0.000	0.000	0.000	0.000
345	C	349	PHE	0	0.024	0.016	35.614	-0.005	-0.005	0.000	0.000	0.000	0.000
346	C	350	HIS	0	0.004	0.000	30.052	0.016	0.016	0.000	0.000	0.000	0.000
347	C	351	ILE	0	0.006	0.003	34.252	-0.002	-0.002	0.000	0.000	0.000	0.000
348	C	352	ASP	-1	-0.740	-0.855	29.951	-0.176	-0.176	0.000	0.000	0.000	0.000
349	C	353	GLU	-1	-0.891	-0.918	30.964	-0.209	-0.209	0.000	0.000	0.000	0.000
350	C	354	LEU	0	-0.055	-0.020	32.161	0.002	0.002	0.000	0.000	0.000	0.000
351	C	355	PRO	0	0.015	-0.009	35.599	0.004	0.004	0.000	0.000	0.000	0.000
352	C	356	ASN	0	0.053	0.034	33.038	-0.004	-0.004	0.000	0.000	0.000	0.000
353	C	357	TYR	0	-0.074	-0.047	32.284	0.008	0.008	0.000	0.000	0.000	0.000
354	C	358	GLY	0	-0.044	-0.023	38.169	0.004	0.004	0.000	0.000	0.000	0.000
355	C	359	ILE	0	-0.045	-0.013	39.476	0.006	0.006	0.000	0.000	0.000	0.000
356	C	360	SER	0	0.011	-0.030	40.603	-0.003	-0.003	0.000	0.000	0.000	0.000
357	C	361	GLN	0	0.103	0.021	38.428	-0.001	-0.001	0.000	0.000	0.000	0.000
358	C	362	GLU	-1	-0.945	-0.940	42.388	-0.076	-0.076	0.000	0.000	0.000	0.000
359	C	363	GLU	-1	-0.759	-0.865	44.000	-0.100	-0.100	0.000	0.000	0.000	0.000
360	C	364	VAL	0	0.003	-0.006	39.042	0.000	0.000	0.000	0.000	0.000	0.000
361	C	365	ASN	0	-0.046	-0.047	41.965	0.003	0.003	0.000	0.000	0.000	0.000
362	C	366	LYS	1	0.856	0.903	44.165	0.069	0.069	0.000	0.000	0.000	0.000
363	C	367	VAL	0	-0.011	0.000	42.426	0.002	0.002	0.000	0.000	0.000	0.000
364	C	368	ILE	0	-0.003	-0.013	39.668	0.000	0.000	0.000	0.000	0.000	0.000
365	C	369	GLU	-1	-0.830	-0.886	43.294	-0.063	-0.063	0.000	0.000	0.000	0.000
366	C	370	ARG	1	0.804	0.884	46.908	0.077	0.077	0.000	0.000	0.000	0.000
367	C	371	LEU	0	-0.007	0.002	42.914	0.000	0.000	0.000	0.000	0.000	0.000
368	C	372	ASN	0	-0.077	-0.039	45.203	0.000	0.000	0.000	0.000	0.000	0.000
369	C	373	LEU	0	-0.043	-0.019	39.479	-0.001	-0.001	0.000	0.000	0.000	0.000
370	C	374	SER	0	0.012	-0.013	39.519	0.006	0.006	0.000	0.000	0.000	0.000
371	C	375	GLU	-1	-0.933	-0.979	37.156	-0.072	-0.072	0.000	0.000	0.000	0.000
372	C	376	GLU	-1	-0.881	-0.953	34.255	-0.094	-0.094	0.000	0.000	0.000	0.000
373	C	377	ASP	-1	-0.852	-0.895	34.866	-0.102	-0.102	0.000	0.000	0.000	0.000
374	C	378	ALA	0	-0.002	0.006	34.579	0.000	0.000	0.000	0.000	0.000	0.000
375	C	379	PHE	0	0.057	0.017	36.676	0.004	0.004	0.000	0.000	0.000	0.000
376	C	380	VAL	0	-0.030	-0.030	35.176	-0.010	-0.010	0.000	0.000	0.000	0.000
377	C	381	LEU	0	-0.046	-0.016	37.878	0.007	0.007	0.000	0.000	0.000	0.000
378	C	382	VAL	0	0.043	0.013	39.147	-0.010	-0.010	0.000	0.000	0.000	0.000
379	C	383	ALA	0	-0.009	0.010	41.617	0.007	0.007	0.000	0.000	0.000	0.000
380	C	384	ALA	0	-0.016	-0.015	44.195	-0.005	-0.005	0.000	0.000	0.000	0.000
381	C	385	GLU	-1	-0.777	-0.870	46.340	-0.100	-0.100	0.000	0.000	0.000	0.000
382	C	386	GLU	-1	-0.767	-0.869	48.159	-0.089	-0.089	0.000	0.000	0.000	0.000
383	C	387	GLU	-1	-0.726	-0.870	48.540	-0.102	-0.102	0.000	0.000	0.000	0.000
384	C	388	LYS	1	0.850	0.923	45.336	0.108	0.108	0.000	0.000	0.000	0.000
385	C	389	ALA	0	0.014	-0.007	44.059	-0.007	-0.007	0.000	0.000	0.000	0.000
386	C	390	LYS	1	0.847	0.917	43.540	0.087	0.087	0.000	0.000	0.000	0.000
387	C	391	ASN	0	-0.023	-0.026	43.592	-0.004	-0.004	0.000	0.000	0.000	0.000
388	C	392	ALA	0	0.017	0.020	39.917	-0.006	-0.006	0.000	0.000	0.000	0.000
389	C	393	LEU	0	0.020	0.005	39.172	-0.008	-0.008	0.000	0.000	0.000	0.000
390	C	394	ARG	1	0.837	0.929	40.017	0.109	0.109	0.000	0.000	0.000	0.000
391	C	395	GLU	-1	-0.825	-0.922	37.086	-0.175	-0.175	0.000	0.000	0.000	0.000
392	C	396	VAL	0	-0.036	-0.013	34.907	-0.011	-0.011	0.000	0.000	0.000	0.000
393	C	397	ILE	0	0.011	0.014	35.251	-0.006	-0.006	0.000	0.000	0.000	0.000
394	C	398	LYS	1	0.865	0.946	35.484	0.176	0.176	0.000	0.000	0.000	0.000
395	C	399	ARG	1	0.909	0.962	25.822	0.282	0.282	0.000	0.000	0.000	0.000
396	C	400	ALA	0	0.014	-0.003	31.798	-0.008	-0.008	0.000	0.000	0.000	0.000
397	C	401	ARG	1	0.766	0.866	32.779	0.125	0.125	0.000	0.000	0.000	0.000
398	C	402	GLU	-1	-0.705	-0.838	30.851	-0.211	-0.211	0.000	0.000	0.000	0.000
399	C	403	ALA	0	-0.065	-0.033	28.521	-0.009	-0.009	0.000	0.000	0.000	0.000
400	C	404	ILE	0	-0.030	-0.003	28.344	-0.005	-0.005	0.000	0.000	0.000	0.000
401	C	405	GLU	-1	-0.978	-0.986	30.009	-0.148	-0.148	0.000	0.000	0.000	0.000
402	C	406	GLY	0	0.017	-0.029	26.352	0.004	0.004	0.000	0.000	0.000	0.000
403	C	407	VAL	0	-0.046	-0.004	22.127	-0.011	-0.011	0.000	0.000	0.000	0.000
404	C	408	PRO	0	0.012	0.014	25.534	0.009	0.009	0.000	0.000	0.000	0.000
405	C	409	GLU	-1	-0.906	-0.951	27.276	-0.251	-0.251	0.000	0.000	0.000	0.000
406	C	410	GLU	-1	-0.862	-0.941	26.495	-0.313	-0.313	0.000	0.000	0.000	0.000
407	C	411	THR	0	0.011	-0.016	27.751	-0.013	-0.013	0.000	0.000	0.000	0.000
408	C	412	ARG	1	0.708	0.851	23.416	0.440	0.440	0.000	0.000	0.000	0.000
409	C	413	ARG	1	0.878	0.937	26.359	0.355	0.355	0.000	0.000	0.000	0.000
410	C	414	ALA	0	0.055	0.026	22.091	-0.023	-0.023	0.000	0.000	0.000	0.000
411	C	415	LEU	0	-0.080	-0.036	22.068	0.052	0.052	0.000	0.000	0.000	0.000
412	C	416	PRO	0	-0.001	-0.006	21.208	-0.048	-0.048	0.000	0.000	0.000	0.000
413	C	417	ASP	-1	-0.801	-0.897	19.295	-0.584	-0.584	0.000	0.000	0.000	0.000
414	C	418	GLY	0	0.043	0.034	16.721	-0.109	-0.109	0.000	0.000	0.000	0.000
415	C	419	ASN	0	-0.082	-0.040	17.564	-0.131	-0.131	0.000	0.000	0.000	0.000
416	C	420	THR	0	0.039	0.016	19.612	0.039	0.039	0.000	0.000	0.000	0.000
417	C	421	GLU	-1	-0.851	-0.913	22.588	-0.317	-0.317	0.000	0.000	0.000	0.000
418	C	422	TYR	0	0.012	0.010	26.126	0.008	0.008	0.000	0.000	0.000	0.000
419	C	423	MET	0	-0.042	-0.006	28.674	0.014	0.014	0.000	0.000	0.000	0.000
420	C	424	ARG	1	0.931	0.949	31.146	0.262	0.262	0.000	0.000	0.000	0.000
421	C	425	PRO	0	0.010	0.007	31.803	-0.015	-0.015	0.000	0.000	0.000	0.000
422	C	426	LEU	0	0.005	0.004	28.709	0.001	0.001	0.000	0.000	0.000	0.000
423	C	427	PRO	0	0.022	0.014	32.163	0.015	0.015	0.000	0.000	0.000	0.000
424	C	428	GLY	0	-0.015	-0.002	34.946	-0.001	-0.001	0.000	0.000	0.000	0.000
425	C	429	LYS	1	0.941	0.956	33.889	0.169	0.169	0.000	0.000	0.000	0.000
426	C	430	ALA	0	0.048	0.034	38.123	0.004	0.004	0.000	0.000	0.000	0.000
427	C	431	ARG	1	0.888	0.934	40.003	0.105	0.105	0.000	0.000	0.000	0.000
428	C	432	MET	0	0.013	-0.003	38.669	-0.003	-0.003	0.000	0.000	0.000	0.000
429	C	433	TYR	0	-0.015	-0.006	44.175	0.005	0.005	0.000	0.000	0.000	0.000
430	C	434	PRO	0	0.030	0.005	47.341	-0.002	-0.002	0.000	0.000	0.000	0.000
431	C	435	GLU	-1	-0.759	-0.853	47.539	-0.085	-0.085	0.000	0.000	0.000	0.000
432	C	436	THR	0	-0.033	-0.039	49.356	0.001	0.001	0.000	0.000	0.000	0.000
433	C	437	ASP	-1	-0.899	-0.944	52.275	-0.071	-0.071	0.000	0.000	0.000	0.000
434	C	438	ILE	0	-0.093	-0.023	48.170	0.001	0.001	0.000	0.000	0.000	0.000
435	C	439	PRO	0	-0.028	-0.017	50.842	0.000	0.000	0.000	0.000	0.000	0.000
436	C	440	PRO	0	0.024	0.019	48.900	-0.003	-0.003	0.000	0.000	0.000	0.000
437	C	441	LEU	0	-0.006	-0.001	45.474	0.003	0.003	0.000	0.000	0.000	0.000
438	C	442	ARG	1	0.814	0.905	45.867	0.052	0.052	0.000	0.000	0.000	0.000
439	C	443	ILE	0	-0.016	-0.010	41.671	0.000	0.000	0.000	0.000	0.000	0.000
440	C	444	PRO	0	-0.001	0.000	45.678	0.002	0.002	0.000	0.000	0.000	0.000
441	C	445	ASP	-1	-0.783	-0.896	44.718	-0.052	-0.052	0.000	0.000	0.000	0.000
442	C	446	ASP	-1	-0.919	-0.967	44.815	-0.047	-0.047	0.000	0.000	0.000	0.000
443	C	447	LEU	0	0.028	0.017	43.806	0.000	0.000	0.000	0.000	0.000	0.000
444	C	448	LYS	1	0.813	0.890	40.859	0.057	0.057	0.000	0.000	0.000	0.000
445	C	449	LYS	1	0.809	0.892	40.366	0.034	0.034	0.000	0.000	0.000	0.000
446	C	450	LYS	1	0.953	0.973	41.411	0.052	0.052	0.000	0.000	0.000	0.000
447	C	451	ILE	0	-0.002	0.009	38.135	-0.001	-0.001	0.000	0.000	0.000	0.000
448	C	452	LYS	1	0.906	0.950	35.277	0.055	0.055	0.000	0.000	0.000	0.000
449	C	453	GLU	-1	-0.846	-0.906	36.515	-0.039	-0.039	0.000	0.000	0.000	0.000
450	C	454	ASN	0	-0.091	-0.040	37.882	0.004	0.004	0.000	0.000	0.000	0.000
451	C	455	LEU	0	-0.024	-0.001	32.624	-0.006	-0.006	0.000	0.000	0.000	0.000
452	C	456	PRO	0	0.015	0.008	32.643	0.004	0.004	0.000	0.000	0.000	0.000
453	C	457	GLU	-1	-0.838	-0.892	30.488	-0.079	-0.079	0.000	0.000	0.000	0.000
454	C	458	LEU	0	0.012	-0.008	24.146	-0.007	-0.007	0.000	0.000	0.000	0.000
455	C	459	PRO	0	0.028	0.008	25.411	0.010	0.010	0.000	0.000	0.000	0.000
456	C	460	GLN	0	0.034	0.007	20.683	-0.014	-0.014	0.000	0.000	0.000	0.000
457	C	461	ALA	0	0.042	0.030	24.097	0.016	0.016	0.000	0.000	0.000	0.000
458	C	462	LYS	1	0.824	0.919	26.261	0.125	0.125	0.000	0.000	0.000	0.000
459	C	463	VAL	0	-0.027	-0.007	23.793	0.015	0.015	0.000	0.000	0.000	0.000
460	C	464	GLU	-1	-0.961	-1.000	22.523	-0.064	-0.064	0.000	0.000	0.000	0.000
461	C	465	ARG	1	0.820	0.905	25.771	0.082	0.082	0.000	0.000	0.000	0.000
462	C	466	TYR	0	-0.088	-0.088	29.061	0.008	0.008	0.000	0.000	0.000	0.000
463	C	467	VAL	0	0.012	0.004	25.429	0.009	0.009	0.000	0.000	0.000	0.000
464	C	468	LYS	1	0.919	0.964	26.456	0.000	0.000	0.000	0.000	0.000	0.000
465	C	469	GLU	-1	-0.906	-0.953	30.104	-0.024	-0.024	0.000	0.000	0.000	0.000
466	C	470	TYR	0	0.017	0.001	33.100	0.003	0.003	0.000	0.000	0.000	0.000
467	C	471	LYS	1	0.818	0.922	31.515	-0.007	-0.007	0.000	0.000	0.000	0.000
468	C	472	LEU	0	-0.031	0.009	30.018	0.003	0.003	0.000	0.000	0.000	0.000
469	C	473	ASP	-1	-0.772	-0.887	26.768	-0.057	-0.057	0.000	0.000	0.000	0.000
470	C	474	ARG	1	0.999	0.990	19.546	0.031	0.031	0.000	0.000	0.000	0.000
471	C	475	SER	0	-0.033	-0.020	24.472	-0.018	-0.018	0.000	0.000	0.000	0.000
472	C	476	LEU	0	-0.011	-0.004	25.366	-0.014	-0.014	0.000	0.000	0.000	0.000
473	C	477	ALA	0	0.047	0.013	26.542	-0.007	-0.007	0.000	0.000	0.000	0.000
474	C	478	GLN	0	-0.045	-0.046	21.869	0.010	0.010	0.000	0.000	0.000	0.000
475	C	479	THR	0	-0.008	0.003	25.258	-0.014	-0.014	0.000	0.000	0.000	0.000
476	C	480	LEU	0	-0.033	-0.018	27.015	-0.002	-0.002	0.000	0.000	0.000	0.000
477	C	481	VAL	0	-0.004	-0.014	25.825	-0.001	-0.001	0.000	0.000	0.000	0.000
478	C	482	ASP	-1	-0.919	-0.956	22.970	-0.257	-0.257	0.000	0.000	0.000	0.000
479	C	483	ASP	-1	-0.822	-0.880	25.866	-0.210	-0.210	0.000	0.000	0.000	0.000
480	C	484	GLU	-1	-0.857	-0.897	29.050	-0.153	-0.153	0.000	0.000	0.000	0.000
481	C	485	ARG	1	0.799	0.894	30.335	0.158	0.158	0.000	0.000	0.000	0.000
482	C	486	ASP	-1	-0.839	-0.922	30.551	-0.129	-0.129	0.000	0.000	0.000	0.000
483	C	487	GLU	-1	-0.832	-0.903	32.621	-0.101	-0.101	0.000	0.000	0.000	0.000
484	C	488	LEU	0	0.024	-0.001	35.784	0.008	0.008	0.000	0.000	0.000	0.000
485	C	489	PHE	0	-0.048	-0.013	33.940	0.009	0.009	0.000	0.000	0.000	0.000
486	C	490	GLU	-1	-0.730	-0.848	34.405	-0.077	-0.077	0.000	0.000	0.000	0.000
487	C	491	GLU	-1	-0.945	-0.956	37.386	-0.066	-0.066	0.000	0.000	0.000	0.000
488	C	492	LEU	0	-0.066	-0.041	38.891	0.006	0.006	0.000	0.000	0.000	0.000
489	C	493	VAL	0	0.025	0.008	37.747	0.005	0.005	0.000	0.000	0.000	0.000
490	C	494	SER	0	0.023	0.020	40.909	0.006	0.006	0.000	0.000	0.000	0.000
491	C	495	MET	0	-0.100	-0.041	42.778	0.004	0.004	0.000	0.000	0.000	0.000
492	C	496	GLY	0	-0.029	-0.010	44.196	0.003	0.003	0.000	0.000	0.000	0.000
493	C	497	VAL	0	-0.047	-0.027	43.740	0.003	0.003	0.000	0.000	0.000	0.000
494	C	498	LYS	1	0.924	0.936	41.004	0.050	0.050	0.000	0.000	0.000	0.000
495	C	499	PRO	0	-0.011	0.014	40.038	-0.004	-0.004	0.000	0.000	0.000	0.000
496	C	500	SER	0	0.106	0.060	34.958	0.000	0.000	0.000	0.000	0.000	0.000
497	C	501	LEU	0	0.028	0.042	33.684	-0.008	-0.008	0.000	0.000	0.000	0.000
498	C	502	ALA	0	0.012	0.013	36.301	-0.005	-0.005	0.000	0.000	0.000	0.000
499	C	503	ALA	0	0.028	0.008	37.952	-0.004	-0.004	0.000	0.000	0.000	0.000
500	C	504	SER	0	0.029	-0.024	32.575	-0.006	-0.006	0.000	0.000	0.000	0.000
501	C	505	ILE	0	0.002	0.004	33.696	-0.007	-0.007	0.000	0.000	0.000	0.000
502	C	506	LEU	0	-0.048	-0.025	34.966	-0.005	-0.005	0.000	0.000	0.000	0.000
503	C	507	VAL	0	-0.035	-0.026	34.166	-0.004	-0.004	0.000	0.000	0.000	0.000
504	C	508	VAL	0	0.021	0.012	30.184	-0.003	-0.003	0.000	0.000	0.000	0.000
505	C	509	VAL	0	-0.020	0.007	31.227	-0.007	-0.007	0.000	0.000	0.000	0.000
506	C	510	LEU	0	-0.027	-0.012	33.389	-0.002	-0.002	0.000	0.000	0.000	0.000
507	C	511	LYS	1	0.893	0.965	36.941	0.087	0.087	0.000	0.000	0.000	0.000
508	C	512	GLY	0	-0.004	0.004	33.877	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:5:THR)