FMO DATABASE

FMODB ID: R8498

Calculation Name: 4CKK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CKK

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	490
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8788140.934289
FMO2-HF: Nuclear repulsion	8595969.459077
FMO2-HF: Total energy	-192171.475212
FMO2-MP2: Total energy	-192735.21708

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:33:ALA)

Summations of interaction energy for fragment #1(A:33:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-6.085	-2.253	0.496	-1.583	-2.744	-0.002

Interaction energy analysis for fragmet #1(A:33:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / 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	35	PRO	0	-0.022	0.006	3.231	-1.340	0.505	0.069	-0.964	-0.950	-0.002
4	A	36	ASP	-1	-0.789	-0.864	5.916	-0.541	-0.541	0.000	0.000	0.000	0.000
5	A	37	VAL	0	0.016	-0.018	8.094	0.097	0.097	0.000	0.000	0.000	0.000
6	A	38	ARG	1	0.779	0.860	10.548	0.283	0.283	0.000	0.000	0.000	0.000
7	A	39	ASP	-1	-0.676	-0.813	10.302	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	40	GLY	0	0.003	-0.002	10.290	0.056	0.056	0.000	0.000	0.000	0.000
9	A	41	LEU	0	-0.068	-0.017	8.541	0.069	0.069	0.000	0.000	0.000	0.000
10	A	42	LYS	1	0.841	0.902	2.563	-3.123	-2.122	0.332	-0.363	-0.970	0.001
11	A	43	PRO	0	0.041	0.003	3.311	-0.253	0.113	0.058	-0.100	-0.324	0.000
12	A	44	VAL	0	0.014	0.018	5.534	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	45	HIS	0	0.061	0.012	6.402	-0.143	-0.143	0.000	0.000	0.000	0.000
14	A	46	ARG	1	0.783	0.885	7.308	0.098	0.098	0.000	0.000	0.000	0.000
15	A	47	ARG	1	0.946	0.964	8.639	-0.263	-0.263	0.000	0.000	0.000	0.000
16	A	48	VAL	0	-0.013	-0.004	11.471	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	49	LEU	0	0.015	-0.004	13.022	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	50	TYR	0	0.067	0.021	14.441	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	51	ALA	0	0.023	0.015	15.803	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	52	MET	0	-0.070	-0.029	17.545	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	53	ASN	0	0.009	0.001	19.096	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	54	VAL	0	0.040	0.028	19.931	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	55	LEU	0	-0.054	-0.018	20.832	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	56	GLY	0	0.052	0.034	23.701	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	57	ASN	0	-0.123	-0.067	22.305	0.004	0.004	0.000	0.000	0.000	0.000
26	A	58	ASP	-1	-0.752	-0.876	23.631	0.067	0.067	0.000	0.000	0.000	0.000
27	A	59	TRP	0	0.082	0.022	25.324	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	60	ASN	0	-0.034	-0.005	26.608	0.002	0.002	0.000	0.000	0.000	0.000
29	A	61	LYS	1	0.826	0.898	28.483	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	62	ALA	0	0.007	0.004	29.622	0.003	0.003	0.000	0.000	0.000	0.000
31	A	63	TYR	0	-0.052	-0.038	25.773	0.000	0.000	0.000	0.000	0.000	0.000
32	A	64	LYS	1	0.839	0.928	24.970	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	65	LYS	1	0.783	0.869	25.120	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.020	-0.002	20.686	0.001	0.001	0.000	0.000	0.000	0.000
35	A	67	ALA	0	0.000	-0.015	20.931	0.011	0.011	0.000	0.000	0.000	0.000
36	A	68	ARG	1	0.795	0.885	22.195	-0.102	-0.102	0.000	0.000	0.000	0.000
37	A	69	VAL	0	0.056	0.032	17.491	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	70	VAL	0	-0.002	-0.004	17.161	0.008	0.008	0.000	0.000	0.000	0.000
39	A	71	GLY	0	0.020	0.008	17.901	0.009	0.009	0.000	0.000	0.000	0.000
40	A	72	ASP	-1	-0.783	-0.884	19.476	0.100	0.100	0.000	0.000	0.000	0.000
41	A	73	VAL	0	-0.006	0.004	13.325	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	74	ILE	0	-0.029	-0.010	15.492	0.003	0.003	0.000	0.000	0.000	0.000
43	A	75	GLY	0	0.001	0.000	16.738	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	76	LYS	1	0.874	0.968	18.085	-0.107	-0.107	0.000	0.000	0.000	0.000
45	A	77	TYR	0	-0.006	-0.035	13.503	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	78	HIS	0	-0.025	-0.025	7.217	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	79	PRO	0	0.017	0.042	12.339	0.040	0.040	0.000	0.000	0.000	0.000
48	A	80	HIS	0	-0.039	-0.035	10.336	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	81	GLY	0	0.013	0.008	13.148	0.037	0.037	0.000	0.000	0.000	0.000
50	A	82	ASP	-1	-0.882	-0.961	14.696	0.264	0.264	0.000	0.000	0.000	0.000
51	A	83	SER	0	0.007	0.012	16.377	0.023	0.023	0.000	0.000	0.000	0.000
52	A	84	ALA	0	0.074	0.043	10.882	0.016	0.016	0.000	0.000	0.000	0.000
53	A	85	VAL	0	-0.009	0.009	11.850	0.074	0.074	0.000	0.000	0.000	0.000
54	A	86	TYR	0	0.015	0.000	13.294	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	87	ASP	-1	-0.881	-0.950	13.274	0.399	0.399	0.000	0.000	0.000	0.000
56	A	88	THR	0	-0.090	-0.054	9.863	0.063	0.063	0.000	0.000	0.000	0.000
57	A	89	ILE	0	-0.006	-0.009	12.020	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	90	VAL	0	-0.037	-0.013	15.330	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	91	ARG	1	0.927	0.964	11.752	-0.398	-0.398	0.000	0.000	0.000	0.000
60	A	92	MET	0	-0.029	-0.010	12.721	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	93	ALA	0	0.051	0.030	15.421	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	94	GLN	0	0.000	0.005	17.950	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	95	PRO	0	0.029	-0.001	19.482	0.005	0.005	0.000	0.000	0.000	0.000
64	A	96	PHE	0	-0.008	0.009	20.130	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	97	SER	0	-0.046	-0.043	15.946	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	98	LEU	0	-0.060	-0.013	13.556	0.023	0.023	0.000	0.000	0.000	0.000
67	A	99	ARG	1	0.739	0.861	17.422	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	100	TYR	0	-0.027	-0.031	18.944	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	101	MET	0	-0.004	0.018	18.366	0.002	0.002	0.000	0.000	0.000	0.000
70	A	102	LEU	0	0.020	0.003	13.783	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	103	VAL	0	-0.040	-0.020	16.838	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	104	ASP	-1	-0.773	-0.850	19.489	0.086	0.086	0.000	0.000	0.000	0.000
73	A	105	GLY	0	0.024	-0.011	23.226	0.006	0.006	0.000	0.000	0.000	0.000
74	A	106	GLN	0	-0.037	-0.010	24.229	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	107	GLY	0	0.026	-0.004	27.041	0.004	0.004	0.000	0.000	0.000	0.000
76	A	108	ASN	0	-0.006	-0.009	25.896	0.004	0.004	0.000	0.000	0.000	0.000
77	A	109	PHE	0	0.049	0.006	20.286	0.010	0.010	0.000	0.000	0.000	0.000
78	A	110	GLY	0	0.061	0.040	21.236	0.023	0.023	0.000	0.000	0.000	0.000
79	A	111	SER	0	-0.051	-0.068	23.169	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	112	ILE	0	0.039	0.022	22.662	0.016	0.016	0.000	0.000	0.000	0.000
81	A	113	ASP	-1	-0.772	-0.878	24.201	0.099	0.099	0.000	0.000	0.000	0.000
82	A	114	GLY	0	-0.029	-0.017	22.019	0.001	0.001	0.000	0.000	0.000	0.000
83	A	115	ASP	-1	-0.868	-0.880	22.942	0.134	0.134	0.000	0.000	0.000	0.000
84	A	116	SER	0	-0.010	-0.002	22.018	0.014	0.014	0.000	0.000	0.000	0.000
85	A	117	ALA	0	0.013	0.011	20.995	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	118	ALA	0	-0.027	-0.015	22.841	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	119	ALA	0	0.021	0.001	23.855	0.009	0.009	0.000	0.000	0.000	0.000
88	A	120	MET	0	0.054	0.035	21.143	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	121	ARG	1	0.947	0.969	23.223	-0.113	-0.113	0.000	0.000	0.000	0.000
90	A	122	TYR	0	-0.025	-0.013	26.688	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	123	THR	0	0.027	0.040	23.221	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	124	GLU	-1	-0.806	-0.873	25.608	0.088	0.088	0.000	0.000	0.000	0.000
93	A	125	ILE	0	0.012	0.006	19.627	0.006	0.006	0.000	0.000	0.000	0.000
94	A	126	ARG	1	0.812	0.887	22.945	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	127	LEU	0	0.021	0.022	18.440	0.012	0.012	0.000	0.000	0.000	0.000
96	A	128	ALA	0	0.016	0.013	20.689	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	129	LYS	1	0.923	0.950	22.104	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	130	ILE	0	0.056	0.040	19.835	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	131	ALA	0	-0.011	-0.005	18.168	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	132	HIS	0	-0.004	0.001	19.437	0.004	0.004	0.000	0.000	0.000	0.000
101	A	133	GLU	-1	-0.784	-0.889	22.046	0.012	0.012	0.000	0.000	0.000	0.000
102	A	134	LEU	0	-0.070	-0.032	14.288	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	135	MET	0	-0.043	-0.041	16.937	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.016	0.021	19.302	0.001	0.001	0.000	0.000	0.000	0.000
105	A	137	ASP	-1	-0.764	-0.875	22.116	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	138	LEU	0	-0.039	0.010	17.797	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	139	GLU	-1	-0.920	-0.975	21.319	0.008	0.008	0.000	0.000	0.000	0.000
108	A	140	LYS	1	0.761	0.857	23.869	0.000	0.000	0.000	0.000	0.000	0.000
109	A	141	GLU	-1	-0.887	-0.952	22.728	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	142	THR	0	-0.039	-0.031	21.237	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	143	VAL	0	-0.043	-0.018	16.365	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	144	ASP	-1	-0.800	-0.884	15.876	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	145	PHE	0	-0.007	-0.017	15.825	0.007	0.007	0.000	0.000	0.000	0.000
114	A	146	VAL	0	-0.028	-0.005	11.806	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	147	ASP	-1	-0.803	-0.898	15.308	0.009	0.009	0.000	0.000	0.000	0.000
116	A	148	ASN	0	-0.026	-0.032	14.100	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	149	TYR	0	-0.099	-0.067	13.590	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	150	ASP	-1	-0.850	-0.890	14.964	0.057	0.057	0.000	0.000	0.000	0.000
119	A	151	GLY	0	0.013	0.020	18.358	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	152	THR	0	-0.120	-0.079	20.004	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	153	GLU	-1	-0.815	-0.901	18.790	0.068	0.068	0.000	0.000	0.000	0.000
122	A	154	LYS	1	0.828	0.904	17.426	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	155	ILE	0	-0.052	-0.019	11.819	0.027	0.027	0.000	0.000	0.000	0.000
124	A	156	PRO	0	0.006	0.030	13.809	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	157	ASP	-1	-0.862	-0.929	11.224	-0.169	-0.169	0.000	0.000	0.000	0.000
126	A	158	VAL	0	-0.053	-0.040	10.317	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	159	MET	0	0.002	0.007	12.430	0.021	0.021	0.000	0.000	0.000	0.000
128	A	160	PRO	0	0.064	0.046	14.900	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	161	THR	0	-0.035	-0.011	15.701	0.011	0.011	0.000	0.000	0.000	0.000
130	A	162	LYS	1	0.913	0.950	18.374	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	163	ILE	0	0.014	0.009	18.601	0.000	0.000	0.000	0.000	0.000	0.000
132	A	164	PRO	0	0.071	0.058	17.644	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	165	ASN	0	-0.036	-0.048	12.750	0.015	0.015	0.000	0.000	0.000	0.000
134	A	166	LEU	0	0.003	0.007	10.567	0.017	0.017	0.000	0.000	0.000	0.000
135	A	167	LEU	0	-0.009	0.009	13.399	0.003	0.003	0.000	0.000	0.000	0.000
136	A	168	VAL	0	0.005	0.009	16.655	0.019	0.019	0.000	0.000	0.000	0.000
137	A	169	ASN	0	0.013	-0.026	14.473	0.025	0.025	0.000	0.000	0.000	0.000
138	A	170	GLY	0	0.011	0.031	13.741	0.036	0.036	0.000	0.000	0.000	0.000
139	A	171	SER	0	-0.013	-0.023	8.016	0.063	0.063	0.000	0.000	0.000	0.000
140	A	172	SER	0	-0.013	0.006	8.787	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	173	GLY	0	0.014	0.004	4.964	0.596	0.596	0.000	0.000	0.000	0.000
142	A	174	ILE	0	0.020	0.009	5.680	-0.388	-0.388	0.000	0.000	0.000	0.000
143	A	175	ALA	0	0.022	0.015	3.686	-0.032	0.090	0.000	-0.020	-0.103	0.000
144	A	176	VAL	0	0.024	-0.009	4.879	-0.407	-0.407	0.000	0.000	0.000	0.000
145	A	177	GLY	0	0.028	0.032	7.190	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	178	MET	0	-0.023	-0.002	3.352	-0.392	0.070	0.039	-0.118	-0.383	-0.001
147	A	179	ALA	0	-0.057	-0.020	4.489	-0.453	-0.500	-0.001	-0.014	0.064	0.000
148	A	180	THR	0	-0.031	-0.051	6.309	0.068	0.068	0.000	0.000	0.000	0.000
149	A	181	ASN	0	-0.072	-0.058	8.727	0.222	0.222	0.000	0.000	0.000	0.000
150	A	182	ILE	0	0.029	0.040	11.032	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	183	PRO	0	0.001	0.008	13.671	0.047	0.047	0.000	0.000	0.000	0.000
152	A	184	PRO	0	0.027	0.020	16.382	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	185	HIS	0	-0.002	0.009	17.835	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	186	ASN	0	0.027	0.005	20.949	0.004	0.004	0.000	0.000	0.000	0.000
155	A	187	LEU	0	0.025	-0.002	21.583	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	188	THR	0	0.008	-0.007	23.777	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	189	GLU	-1	-0.814	-0.867	25.699	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	190	VAL	0	0.006	-0.012	20.345	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	191	ILE	0	-0.004	0.008	23.218	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	192	ASN	0	0.046	0.027	25.374	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	193	GLY	0	0.033	0.020	25.907	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	194	CYS	0	-0.097	-0.061	22.599	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	195	LEU	0	-0.009	-0.003	25.133	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	196	ALA	0	0.026	0.016	28.734	0.000	0.000	0.000	0.000	0.000	0.000
165	A	197	TYR	0	-0.091	-0.084	24.970	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	198	ILE	0	-0.049	-0.031	26.144	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	199	ASP	-1	-0.846	-0.909	29.187	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.881	-0.950	31.252	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	201	GLU	-1	-0.791	-0.854	27.115	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	202	ASP	-1	-0.901	-0.955	28.581	-0.074	-0.074	0.000	0.000	0.000	0.000
171	A	203	ILE	0	-0.057	0.003	28.212	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	204	SER	0	0.022	0.007	28.986	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	205	ILE	0	-0.009	-0.025	24.358	0.000	0.000	0.000	0.000	0.000	0.000
174	A	206	GLU	-1	-0.960	-0.983	27.668	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	207	GLY	0	0.075	0.042	30.767	0.004	0.004	0.000	0.000	0.000	0.000
176	A	208	LEU	0	0.007	-0.007	24.723	0.002	0.002	0.000	0.000	0.000	0.000
177	A	209	MET	0	-0.079	-0.042	26.714	0.002	0.002	0.000	0.000	0.000	0.000
178	A	210	GLU	-1	-0.985	-0.973	28.766	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	211	HIS	0	-0.033	-0.010	28.484	0.006	0.006	0.000	0.000	0.000	0.000
180	A	212	ILE	0	-0.041	-0.013	23.082	0.004	0.004	0.000	0.000	0.000	0.000
181	A	213	PRO	0	0.031	0.024	26.489	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	214	GLY	0	-0.005	-0.029	24.506	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	215	PRO	0	-0.010	0.004	20.543	0.003	0.003	0.000	0.000	0.000	0.000
184	A	216	ASP	-1	-0.737	-0.858	21.609	0.027	0.027	0.000	0.000	0.000	0.000
185	A	217	PHE	0	0.020	0.001	18.704	0.007	0.007	0.000	0.000	0.000	0.000
186	A	218	PRO	0	-0.018	-0.004	19.579	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	219	THR	0	-0.063	-0.041	22.302	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	220	ALA	0	0.047	0.034	24.776	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	221	ALA	0	-0.005	0.023	26.083	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	222	ILE	0	0.005	0.001	28.171	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	223	ILE	0	0.018	0.013	23.726	0.001	0.001	0.000	0.000	0.000	0.000
192	A	224	ASN	0	-0.002	0.005	26.925	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	225	GLY	0	0.021	0.009	26.987	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	226	ARG	1	0.949	0.959	26.903	0.008	0.008	0.000	0.000	0.000	0.000
195	A	227	ARG	1	0.903	0.929	27.153	0.053	0.053	0.000	0.000	0.000	0.000
196	A	228	GLY	0	0.000	0.008	24.751	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	229	ILE	0	-0.006	-0.002	23.123	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	230	GLU	-1	-0.759	-0.833	23.676	-0.078	-0.078	0.000	0.000	0.000	0.000
199	A	231	GLU	-1	-0.784	-0.860	23.513	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	232	ALA	0	-0.010	0.006	19.412	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	233	TYR	0	0.024	-0.036	20.191	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	234	ARG	1	0.783	0.853	22.222	0.074	0.074	0.000	0.000	0.000	0.000
203	A	235	THR	0	-0.058	-0.046	21.158	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	236	GLY	0	0.033	0.030	17.127	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	237	ARG	1	0.813	0.886	12.665	0.288	0.288	0.000	0.000	0.000	0.000
206	A	238	GLY	0	0.054	0.035	18.295	0.013	0.013	0.000	0.000	0.000	0.000
207	A	239	LYS	1	0.878	0.951	19.481	0.032	0.032	0.000	0.000	0.000	0.000
208	A	240	VAL	0	0.014	0.016	21.275	0.001	0.001	0.000	0.000	0.000	0.000
209	A	241	TYR	0	-0.002	-0.015	22.692	0.000	0.000	0.000	0.000	0.000	0.000
210	A	242	ILE	0	-0.002	0.011	20.561	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	243	ARG	1	0.881	0.933	25.003	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	244	ALA	0	0.061	0.021	28.133	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	ARG	1	0.787	0.893	29.470	-0.032	-0.032	0.000	0.000	0.000	0.000
214	A	246	ALA	0	0.003	-0.010	32.534	0.004	0.004	0.000	0.000	0.000	0.000
215	A	247	GLU	-1	-0.880	-0.914	35.188	0.022	0.022	0.000	0.000	0.000	0.000
216	A	248	VAL	0	-0.021	-0.024	38.972	0.002	0.002	0.000	0.000	0.000	0.000
217	A	249	GLU	-1	-0.764	-0.846	42.195	0.028	0.028	0.000	0.000	0.000	0.000
218	A	250	VAL	0	0.013	-0.013	44.742	0.000	0.000	0.000	0.000	0.000	0.000
219	A	251	ASP	-1	-0.763	-0.847	48.325	0.020	0.020	0.000	0.000	0.000	0.000
220	A	252	ALA	0	0.016	-0.003	50.680	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	253	LYS	1	0.842	0.902	52.540	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	254	THR	0	-0.065	-0.044	53.232	0.000	0.000	0.000	0.000	0.000	0.000
223	A	255	GLY	0	0.006	0.020	52.912	0.000	0.000	0.000	0.000	0.000	0.000
224	A	256	ARG	1	0.773	0.870	46.948	-0.024	-0.024	0.000	0.000	0.000	0.000
225	A	257	GLU	-1	-0.760	-0.874	45.042	0.017	0.017	0.000	0.000	0.000	0.000
226	A	258	THR	0	-0.051	-0.045	43.233	0.000	0.000	0.000	0.000	0.000	0.000
227	A	259	ILE	0	-0.008	0.009	37.422	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	260	ILE	0	-0.044	-0.007	37.468	0.003	0.003	0.000	0.000	0.000	0.000
229	A	261	VAL	0	-0.035	-0.029	31.361	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	262	HIS	0	0.003	-0.013	33.702	0.006	0.006	0.000	0.000	0.000	0.000
231	A	263	GLU	-1	-0.811	-0.886	29.081	0.041	0.041	0.000	0.000	0.000	0.000
232	A	264	ILE	0	0.004	-0.008	25.330	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	265	PRO	0	-0.011	-0.011	23.013	0.003	0.003	0.000	0.000	0.000	0.000
234	A	266	TYR	0	0.027	0.005	15.733	0.018	0.018	0.000	0.000	0.000	0.000
235	A	267	GLN	0	-0.033	-0.035	13.899	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	268	VAL	0	-0.048	-0.002	18.757	0.011	0.011	0.000	0.000	0.000	0.000
237	A	269	ASN	0	-0.015	-0.011	21.551	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	270	LYS	1	0.827	0.883	23.183	-0.097	-0.097	0.000	0.000	0.000	0.000
239	A	271	ALA	0	0.044	0.026	27.000	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	272	ARG	1	0.805	0.859	23.591	-0.128	-0.128	0.000	0.000	0.000	0.000
241	A	273	LEU	0	-0.023	0.001	26.355	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	274	ILE	0	0.024	0.003	27.750	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	275	GLU	-1	-0.804	-0.871	27.878	0.093	0.093	0.000	0.000	0.000	0.000
244	A	276	LYS	1	0.806	0.890	27.084	-0.057	-0.057	0.000	0.000	0.000	0.000
245	A	277	ILE	0	0.011	-0.001	29.917	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	278	ALA	0	0.017	0.006	33.050	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	279	GLU	-1	-0.897	-0.929	30.277	0.046	0.046	0.000	0.000	0.000	0.000
248	A	280	LEU	0	0.032	0.018	31.707	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	281	VAL	0	0.009	0.008	35.122	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	282	LYS	1	0.776	0.876	34.807	-0.045	-0.045	0.000	0.000	0.000	0.000
251	A	283	GLU	-1	-0.836	-0.898	34.723	0.036	0.036	0.000	0.000	0.000	0.000
252	A	284	LYS	1	0.796	0.886	38.598	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	285	ARG	1	0.884	0.946	31.217	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	286	VAL	0	0.012	0.016	35.427	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	287	GLU	-1	-0.802	-0.890	38.479	0.021	0.021	0.000	0.000	0.000	0.000
256	A	288	GLY	0	-0.009	-0.023	41.592	0.001	0.001	0.000	0.000	0.000	0.000
257	A	289	ILE	0	0.028	0.024	37.913	0.000	0.000	0.000	0.000	0.000	0.000
258	A	290	SER	0	-0.045	-0.040	42.340	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	291	ALA	0	-0.041	-0.019	42.630	0.000	0.000	0.000	0.000	0.000	0.000
260	A	292	LEU	0	-0.015	-0.001	34.877	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	293	ARG	1	0.749	0.855	38.311	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	294	ASP	-1	-0.758	-0.843	32.773	0.070	0.070	0.000	0.000	0.000	0.000
263	A	295	GLU	-1	-0.784	-0.877	36.075	0.038	0.038	0.000	0.000	0.000	0.000
264	A	296	SER	0	-0.034	-0.042	32.837	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	297	ASP	-1	-0.879	-0.935	34.798	0.054	0.054	0.000	0.000	0.000	0.000
266	A	298	LYS	1	0.746	0.864	33.316	-0.048	-0.048	0.000	0.000	0.000	0.000
267	A	299	ASP	-1	-0.854	-0.926	33.826	0.049	0.049	0.000	0.000	0.000	0.000
268	A	300	GLY	0	0.003	0.012	33.288	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	301	MET	0	-0.051	-0.015	27.555	0.003	0.003	0.000	0.000	0.000	0.000
270	A	302	ARG	1	0.840	0.891	32.892	-0.041	-0.041	0.000	0.000	0.000	0.000
271	A	303	ILE	0	0.008	0.012	30.305	0.001	0.001	0.000	0.000	0.000	0.000
272	A	304	VAL	0	-0.024	-0.003	35.000	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	305	ILE	0	0.001	-0.015	34.771	0.002	0.002	0.000	0.000	0.000	0.000
274	A	306	GLU	-1	-0.802	-0.872	39.298	0.027	0.027	0.000	0.000	0.000	0.000
275	A	307	VAL	0	0.040	0.026	42.704	0.001	0.001	0.000	0.000	0.000	0.000
276	A	308	LYS	1	0.905	0.963	44.743	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	309	ARG	1	0.848	0.906	47.815	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	310	ASP	-1	-0.926	-0.965	49.428	0.017	0.017	0.000	0.000	0.000	0.000
279	A	311	ALA	0	-0.031	-0.007	45.555	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	312	VAL	0	0.029	0.017	45.316	0.000	0.000	0.000	0.000	0.000	0.000
281	A	313	GLY	0	0.043	0.005	42.852	0.000	0.000	0.000	0.000	0.000	0.000
282	A	314	GLU	-1	-0.808	-0.901	40.089	0.016	0.016	0.000	0.000	0.000	0.000
283	A	315	VAL	0	-0.033	-0.007	40.141	0.000	0.000	0.000	0.000	0.000	0.000
284	A	316	VAL	0	-0.005	0.009	38.950	0.000	0.000	0.000	0.000	0.000	0.000
285	A	317	LEU	0	0.031	0.020	35.011	0.002	0.002	0.000	0.000	0.000	0.000
286	A	318	ASN	0	-0.070	-0.057	35.392	0.001	0.001	0.000	0.000	0.000	0.000
287	A	319	ASN	0	-0.049	-0.027	35.069	0.000	0.000	0.000	0.000	0.000	0.000
288	A	320	LEU	0	0.034	0.031	33.397	0.001	0.001	0.000	0.000	0.000	0.000
289	A	321	TYR	0	-0.033	-0.023	30.627	0.002	0.002	0.000	0.000	0.000	0.000
290	A	322	SER	0	-0.090	-0.053	30.408	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	323	GLN	0	-0.028	-0.024	30.203	0.000	0.000	0.000	0.000	0.000	0.000
292	A	324	THR	0	-0.033	-0.029	28.231	0.006	0.006	0.000	0.000	0.000	0.000
293	A	325	GLN	0	0.020	-0.002	20.982	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	326	LEU	0	0.052	0.036	25.946	0.004	0.004	0.000	0.000	0.000	0.000
295	A	327	GLN	0	-0.016	0.001	26.958	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	328	VAL	0	0.004	0.012	21.544	0.003	0.003	0.000	0.000	0.000	0.000
297	A	329	SER	0	-0.045	-0.018	20.455	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	330	PHE	0	0.016	-0.004	15.230	0.008	0.008	0.000	0.000	0.000	0.000
299	A	331	GLY	0	-0.004	-0.008	17.017	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	332	ILE	0	0.022	0.023	15.340	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	333	ASN	0	-0.028	-0.016	10.512	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	334	MET	0	0.003	0.013	11.938	-0.056	-0.056	0.000	0.000	0.000	0.000
303	A	335	VAL	0	-0.008	0.003	8.634	0.008	0.008	0.000	0.000	0.000	0.000
304	A	336	ALA	0	0.031	0.027	8.094	-0.106	-0.106	0.000	0.000	0.000	0.000
305	A	337	LEU	0	-0.009	-0.007	4.556	-0.074	0.009	-0.001	-0.004	-0.078	0.000
306	A	338	HIS	0	0.069	0.011	8.435	0.088	0.088	0.000	0.000	0.000	0.000
307	A	339	HIS	0	0.006	0.004	12.120	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	340	GLY	0	0.068	0.049	10.182	0.020	0.020	0.000	0.000	0.000	0.000
309	A	341	GLN	0	-0.062	-0.039	10.124	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	342	PRO	0	-0.001	-0.005	6.916	-0.037	-0.037	0.000	0.000	0.000	0.000
311	A	343	LYS	1	0.834	0.907	9.187	0.391	0.391	0.000	0.000	0.000	0.000
312	A	344	ILE	0	0.001	0.007	11.848	-0.050	-0.050	0.000	0.000	0.000	0.000
313	A	345	MET	0	-0.070	-0.019	13.919	0.011	0.011	0.000	0.000	0.000	0.000
314	A	346	ASN	0	0.033	0.021	16.045	0.014	0.014	0.000	0.000	0.000	0.000
315	A	347	LEU	0	0.035	-0.001	18.878	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	348	LYS	1	0.838	0.922	20.721	0.083	0.083	0.000	0.000	0.000	0.000
317	A	349	ASP	-1	-0.826	-0.902	17.780	-0.202	-0.202	0.000	0.000	0.000	0.000
318	A	350	ILE	0	-0.020	-0.017	15.099	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	351	ILE	0	0.007	0.013	17.447	0.003	0.003	0.000	0.000	0.000	0.000
320	A	352	ALA	0	0.043	0.032	20.599	0.007	0.007	0.000	0.000	0.000	0.000
321	A	353	ALA	0	-0.063	-0.027	15.970	0.003	0.003	0.000	0.000	0.000	0.000
322	A	354	PHE	0	-0.010	-0.009	17.498	0.005	0.005	0.000	0.000	0.000	0.000
323	A	355	VAL	0	0.048	0.021	18.480	0.012	0.012	0.000	0.000	0.000	0.000
324	A	356	ARG	1	0.942	0.970	19.753	0.135	0.135	0.000	0.000	0.000	0.000
325	A	357	HIS	0	-0.034	-0.028	15.982	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	358	ARG	1	0.824	0.891	19.166	0.048	0.048	0.000	0.000	0.000	0.000
327	A	359	ARG	1	0.903	0.942	22.288	0.075	0.075	0.000	0.000	0.000	0.000
328	A	360	GLU	-1	-0.929	-0.940	19.816	-0.097	-0.097	0.000	0.000	0.000	0.000
329	A	361	VAL	0	0.006	0.005	19.442	0.008	0.008	0.000	0.000	0.000	0.000
330	A	362	VAL	0	0.006	0.005	22.256	0.007	0.007	0.000	0.000	0.000	0.000
331	A	363	THR	0	-0.015	-0.002	25.841	0.006	0.006	0.000	0.000	0.000	0.000
332	A	364	ARG	1	0.745	0.850	19.274	0.069	0.069	0.000	0.000	0.000	0.000
333	A	365	ARG	1	0.772	0.875	25.487	0.020	0.020	0.000	0.000	0.000	0.000
334	A	366	THR	0	-0.010	-0.013	26.846	0.005	0.005	0.000	0.000	0.000	0.000
335	A	367	ILE	0	0.008	0.004	28.397	0.002	0.002	0.000	0.000	0.000	0.000
336	A	368	PHE	0	-0.011	0.021	27.612	0.004	0.004	0.000	0.000	0.000	0.000
337	A	369	GLU	-1	-0.840	-0.933	29.700	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	370	LEU	0	0.006	0.012	31.940	0.002	0.002	0.000	0.000	0.000	0.000
339	A	371	ARG	1	0.843	0.908	32.401	0.020	0.020	0.000	0.000	0.000	0.000
340	A	372	LYS	1	0.954	0.976	30.200	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	373	ALA	0	0.002	0.001	34.267	0.002	0.002	0.000	0.000	0.000	0.000
342	A	374	ARG	1	0.877	0.934	37.323	0.016	0.016	0.000	0.000	0.000	0.000
343	A	375	ASP	-1	-0.825	-0.916	35.774	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	376	ARG	1	0.753	0.845	38.057	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	377	ALA	0	0.052	0.015	39.792	0.001	0.001	0.000	0.000	0.000	0.000
346	A	378	HIS	0	0.056	0.020	41.962	0.000	0.000	0.000	0.000	0.000	0.000
347	A	379	ILE	0	-0.047	-0.019	41.310	0.001	0.001	0.000	0.000	0.000	0.000
348	A	380	LEU	0	-0.028	-0.015	43.037	0.001	0.001	0.000	0.000	0.000	0.000
349	A	381	GLU	-1	-0.812	-0.840	46.048	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	382	ALA	0	0.015	0.013	47.744	0.000	0.000	0.000	0.000	0.000	0.000
351	A	383	LEU	0	-0.024	-0.009	45.966	0.001	0.001	0.000	0.000	0.000	0.000
352	A	384	ALA	0	0.001	0.007	49.887	0.000	0.000	0.000	0.000	0.000	0.000
353	A	385	VAL	0	0.010	0.002	51.991	0.000	0.000	0.000	0.000	0.000	0.000
354	A	386	ALA	0	0.006	0.005	52.689	0.000	0.000	0.000	0.000	0.000	0.000
355	A	387	LEU	0	-0.030	-0.030	51.778	0.000	0.000	0.000	0.000	0.000	0.000
356	A	388	ALA	0	-0.052	-0.012	55.564	0.000	0.000	0.000	0.000	0.000	0.000
357	A	389	ASN	0	-0.084	-0.059	57.569	0.000	0.000	0.000	0.000	0.000	0.000
358	A	390	ILE	0	0.036	0.022	56.338	0.000	0.000	0.000	0.000	0.000	0.000
359	A	391	ASP	-1	-0.894	-0.945	59.165	0.003	0.003	0.000	0.000	0.000	0.000
360	A	392	PRO	0	-0.006	-0.013	61.369	0.000	0.000	0.000	0.000	0.000	0.000
361	A	393	ILE	0	0.010	0.022	55.267	0.000	0.000	0.000	0.000	0.000	0.000
362	A	394	ILE	0	-0.022	-0.017	57.602	0.000	0.000	0.000	0.000	0.000	0.000
363	A	395	GLU	-1	-0.827	-0.887	59.929	0.003	0.003	0.000	0.000	0.000	0.000
364	A	396	LEU	0	-0.031	0.010	56.875	0.000	0.000	0.000	0.000	0.000	0.000
365	A	397	ILE	0	0.002	-0.014	54.789	0.000	0.000	0.000	0.000	0.000	0.000
366	A	398	ARG	1	0.728	0.834	58.227	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	399	HIS	0	-0.079	-0.046	61.233	0.000	0.000	0.000	0.000	0.000	0.000
368	A	400	ALA	0	-0.013	0.015	57.565	0.000	0.000	0.000	0.000	0.000	0.000
369	A	401	PRO	0	-0.055	-0.028	59.140	0.000	0.000	0.000	0.000	0.000	0.000
370	A	402	THR	0	-0.038	-0.042	54.328	0.001	0.001	0.000	0.000	0.000	0.000
371	A	403	PRO	0	0.058	0.002	50.910	0.000	0.000	0.000	0.000	0.000	0.000
372	A	404	ALA	0	0.027	0.035	51.578	0.000	0.000	0.000	0.000	0.000	0.000
373	A	405	GLU	-1	-0.812	-0.885	52.516	0.001	0.001	0.000	0.000	0.000	0.000
374	A	406	ALA	0	0.014	0.014	53.984	0.000	0.000	0.000	0.000	0.000	0.000
375	A	407	LYS	1	0.852	0.916	48.918	0.001	0.001	0.000	0.000	0.000	0.000
376	A	408	THR	0	-0.045	-0.046	52.163	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	409	ALA	0	-0.013	-0.019	54.341	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	410	LEU	0	-0.034	-0.015	52.177	0.000	0.000	0.000	0.000	0.000	0.000
379	A	411	VAL	0	0.016	0.015	50.318	0.000	0.000	0.000	0.000	0.000	0.000
380	A	412	ALA	0	-0.073	-0.021	53.632	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	413	ASN	0	-0.055	-0.029	56.918	0.000	0.000	0.000	0.000	0.000	0.000
382	A	414	PRO	0	0.016	0.026	56.737	0.000	0.000	0.000	0.000	0.000	0.000
383	A	415	TRP	0	-0.033	-0.024	55.618	0.001	0.001	0.000	0.000	0.000	0.000
384	A	416	GLN	0	0.016	-0.001	57.995	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	417	LEU	0	0.038	0.034	55.022	0.001	0.001	0.000	0.000	0.000	0.000
386	A	418	GLY	0	0.016	0.013	57.893	0.000	0.000	0.000	0.000	0.000	0.000
387	A	419	ASN	0	-0.039	-0.037	58.250	0.000	0.000	0.000	0.000	0.000	0.000
388	A	420	VAL	0	0.023	0.015	54.320	0.000	0.000	0.000	0.000	0.000	0.000
389	A	421	ALA	0	0.028	0.025	55.173	0.000	0.000	0.000	0.000	0.000	0.000
390	A	422	ALA	0	0.014	0.001	55.800	0.000	0.000	0.000	0.000	0.000	0.000
391	A	423	MET	0	-0.045	-0.010	50.478	0.000	0.000	0.000	0.000	0.000	0.000
392	A	424	LEU	0	-0.006	0.003	50.400	0.000	0.000	0.000	0.000	0.000	0.000
393	A	425	GLU	-1	-0.872	-0.953	51.592	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	426	ARG	1	0.765	0.852	48.205	0.005	0.005	0.000	0.000	0.000	0.000
395	A	427	ALA	0	-0.030	-0.018	53.393	0.000	0.000	0.000	0.000	0.000	0.000
396	A	428	GLY	0	-0.002	0.017	52.714	0.000	0.000	0.000	0.000	0.000	0.000
397	A	429	ASP	-1	-0.840	-0.926	47.268	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	430	ASP	-1	-0.904	-0.951	46.764	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	431	ALA	0	-0.020	-0.002	43.338	0.000	0.000	0.000	0.000	0.000	0.000
400	A	432	ALA	0	0.046	0.019	42.220	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	433	ARG	1	0.827	0.920	42.746	0.011	0.011	0.000	0.000	0.000	0.000
402	A	434	PRO	0	-0.005	-0.003	39.048	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	435	GLU	-1	-0.830	-0.904	36.458	-0.018	-0.018	0.000	0.000	0.000	0.000
404	A	436	TRP	0	-0.114	-0.062	37.386	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	437	LEU	0	-0.036	0.005	40.099	0.000	0.000	0.000	0.000	0.000	0.000
406	A	438	GLU	-1	-0.852	-0.922	43.527	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	439	PRO	0	-0.016	-0.009	46.365	0.001	0.001	0.000	0.000	0.000	0.000
408	A	440	GLU	-1	-0.904	-0.958	49.512	-0.010	-0.010	0.000	0.000	0.000	0.000
409	A	441	PHE	0	-0.008	-0.001	47.124	0.001	0.001	0.000	0.000	0.000	0.000
410	A	442	GLY	0	0.051	0.024	49.260	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	443	VAL	0	0.001	-0.012	49.795	0.001	0.001	0.000	0.000	0.000	0.000
412	A	444	ARG	1	0.810	0.897	52.509	0.006	0.006	0.000	0.000	0.000	0.000
413	A	445	ASP	-1	-0.916	-0.954	55.284	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	446	GLY	0	0.030	0.031	58.388	0.000	0.000	0.000	0.000	0.000	0.000
415	A	447	LEU	0	-0.105	-0.056	57.961	0.001	0.001	0.000	0.000	0.000	0.000
416	A	448	TYR	0	-0.014	-0.040	48.292	0.000	0.000	0.000	0.000	0.000	0.000
417	A	449	TYR	0	0.003	0.010	52.667	0.001	0.001	0.000	0.000	0.000	0.000
418	A	450	LEU	0	-0.003	0.005	50.074	0.000	0.000	0.000	0.000	0.000	0.000
419	A	451	THR	0	0.061	0.024	45.217	0.000	0.000	0.000	0.000	0.000	0.000
420	A	452	GLU	-1	-0.765	-0.898	46.283	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	453	GLN	0	-0.009	0.003	39.305	0.001	0.001	0.000	0.000	0.000	0.000
422	A	454	GLN	0	0.040	0.016	44.235	0.001	0.001	0.000	0.000	0.000	0.000
423	A	455	ALA	0	0.010	0.009	46.554	0.001	0.001	0.000	0.000	0.000	0.000
424	A	456	GLN	0	-0.059	-0.046	44.277	0.000	0.000	0.000	0.000	0.000	0.000
425	A	457	ALA	0	0.002	0.000	44.333	0.001	0.001	0.000	0.000	0.000	0.000
426	A	458	ILE	0	-0.017	-0.009	46.022	0.001	0.001	0.000	0.000	0.000	0.000
427	A	459	LEU	0	-0.051	-0.023	49.168	0.001	0.001	0.000	0.000	0.000	0.000
428	A	460	ASP	-1	-0.910	-0.931	44.713	0.008	0.008	0.000	0.000	0.000	0.000
429	A	461	LEU	0	-0.023	-0.006	47.408	0.001	0.001	0.000	0.000	0.000	0.000
430	A	462	ARG	1	0.931	0.961	44.870	-0.013	-0.013	0.000	0.000	0.000	0.000
431	A	463	LEU	0	0.092	0.029	50.205	0.000	0.000	0.000	0.000	0.000	0.000
432	A	464	GLN	0	-0.023	-0.010	48.771	0.000	0.000	0.000	0.000	0.000	0.000
433	A	465	LYS	1	0.866	0.920	45.472	-0.010	-0.010	0.000	0.000	0.000	0.000
434	A	466	LEU	0	0.060	0.045	51.446	0.000	0.000	0.000	0.000	0.000	0.000
435	A	467	THR	0	-0.078	-0.037	53.611	0.000	0.000	0.000	0.000	0.000	0.000
436	A	468	GLY	0	0.050	0.016	54.327	0.000	0.000	0.000	0.000	0.000	0.000
437	A	469	LEU	0	0.011	0.006	51.391	0.000	0.000	0.000	0.000	0.000	0.000
438	A	470	GLU	-1	-0.866	-0.904	48.227	0.011	0.011	0.000	0.000	0.000	0.000
439	A	471	HIS	0	0.059	0.028	49.932	0.000	0.000	0.000	0.000	0.000	0.000
440	A	472	GLU	-1	-0.824	-0.912	51.274	0.002	0.002	0.000	0.000	0.000	0.000
441	A	473	LYS	1	0.844	0.908	45.587	-0.010	-0.010	0.000	0.000	0.000	0.000
442	A	474	LEU	0	-0.021	-0.008	45.696	0.000	0.000	0.000	0.000	0.000	0.000
443	A	475	LEU	0	0.004	0.004	47.336	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	476	ASP	-1	-0.857	-0.929	47.564	0.003	0.003	0.000	0.000	0.000	0.000
445	A	477	GLU	-1	-0.801	-0.865	41.296	0.005	0.005	0.000	0.000	0.000	0.000
446	A	478	TYR	0	-0.064	-0.065	43.665	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	479	LYS	1	0.770	0.861	45.562	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	480	GLU	-1	-0.931	-0.962	42.363	0.003	0.003	0.000	0.000	0.000	0.000
449	A	481	LEU	0	-0.031	-0.013	38.945	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	482	LEU	0	-0.018	0.001	41.352	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	483	ASP	-1	-0.884	-0.933	43.113	-0.006	-0.006	0.000	0.000	0.000	0.000
452	A	484	GLN	0	-0.070	-0.044	37.194	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	485	ILE	0	-0.005	-0.005	38.310	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	486	ALA	0	0.012	0.011	39.358	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	487	GLU	-1	-0.752	-0.851	36.782	-0.016	-0.016	0.000	0.000	0.000	0.000
456	A	488	LEU	0	-0.023	-0.014	33.081	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	489	LEU	0	-0.004	-0.007	35.642	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	490	ARG	1	0.819	0.887	38.249	0.014	0.014	0.000	0.000	0.000	0.000
459	A	491	ILE	0	-0.049	-0.023	31.958	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	492	LEU	0	-0.033	-0.024	31.716	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	493	GLY	0	-0.024	0.007	34.590	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	494	SER	0	-0.068	-0.043	36.167	0.000	0.000	0.000	0.000	0.000	0.000
463	A	495	ALA	0	0.038	0.013	32.637	0.000	0.000	0.000	0.000	0.000	0.000
464	A	496	ASP	-1	-0.851	-0.911	32.796	-0.034	-0.034	0.000	0.000	0.000	0.000
465	A	497	ARG	1	0.759	0.852	34.472	0.017	0.017	0.000	0.000	0.000	0.000
466	A	498	LEU	0	-0.001	0.003	27.996	0.001	0.001	0.000	0.000	0.000	0.000
467	A	499	MET	0	-0.016	-0.022	27.712	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	500	GLU	-1	-0.907	-0.923	30.923	-0.019	-0.019	0.000	0.000	0.000	0.000
469	A	501	VAL	0	0.041	0.022	29.490	0.002	0.002	0.000	0.000	0.000	0.000
470	A	502	ILE	0	-0.032	-0.014	25.764	0.001	0.001	0.000	0.000	0.000	0.000
471	A	503	ARG	1	0.794	0.873	27.827	0.026	0.026	0.000	0.000	0.000	0.000
472	A	504	GLU	-1	-0.856	-0.921	30.255	-0.012	-0.012	0.000	0.000	0.000	0.000
473	A	505	GLU	-1	-0.798	-0.884	25.949	-0.019	-0.019	0.000	0.000	0.000	0.000
474	A	506	LEU	0	-0.023	-0.013	23.488	0.003	0.003	0.000	0.000	0.000	0.000
475	A	507	GLU	-1	-0.790	-0.879	27.123	-0.014	-0.014	0.000	0.000	0.000	0.000
476	A	508	LEU	0	0.017	0.024	29.695	0.004	0.004	0.000	0.000	0.000	0.000
477	A	509	VAL	0	-0.013	-0.016	23.843	0.006	0.006	0.000	0.000	0.000	0.000
478	A	510	ARG	1	0.768	0.861	27.134	0.017	0.017	0.000	0.000	0.000	0.000
479	A	511	GLU	-1	-0.939	-0.964	28.774	0.009	0.009	0.000	0.000	0.000	0.000
480	A	512	GLN	0	-0.083	-0.041	29.137	0.006	0.006	0.000	0.000	0.000	0.000
481	A	513	PHE	0	-0.048	-0.036	24.826	0.008	0.008	0.000	0.000	0.000	0.000
482	A	514	GLY	0	0.021	0.037	26.131	0.003	0.003	0.000	0.000	0.000	0.000
483	A	515	ASP	-1	-0.783	-0.849	26.467	0.040	0.040	0.000	0.000	0.000	0.000
484	A	516	LYS	1	0.958	0.981	28.946	-0.024	-0.024	0.000	0.000	0.000	0.000
485	A	517	ARG	1	0.732	0.811	25.436	0.004	0.004	0.000	0.000	0.000	0.000
486	A	518	ARG	1	0.823	0.906	24.798	-0.055	-0.055	0.000	0.000	0.000	0.000
487	A	519	THR	0	-0.063	-0.033	25.107	0.002	0.002	0.000	0.000	0.000	0.000
488	A	520	GLU	-1	-0.828	-0.889	27.614	0.008	0.008	0.000	0.000	0.000	0.000
489	A	521	ILE	0	0.004	0.003	27.033	0.000	0.000	0.000	0.000	0.000	0.000
490	A	522	THR	0	0.000	-0.014	29.946	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ALA)