FMO DATABASE

FMODB ID: YY5Q2

Calculation Name: 3NJT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NJT

Chain ID: A

ChEMBL ID:

UniProt ID: P35077

Base Structure: X-ray

Registration Date: 2023-06-20

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	450
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7631617.889747
FMO2-HF: Nuclear repulsion	7455613.287717
FMO2-HF: Total energy	-176004.60203
FMO2-MP2: Total energy	-176524.137698

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-11.096	-7.632	1.929	-2.207	-3.186	0.01

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.033

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	5	LEU	0	0.111	0.056	3.853	-3.043	-0.505	-0.011	-1.250	-1.277	-0.002
4	A	6	PRO	0	-0.004	0.047	2.627	-2.657	-1.798	1.941	-0.953	-1.847	0.012
5	A	7	GLY	0	0.008	-0.010	5.547	-0.745	-0.678	-0.001	-0.004	-0.062	0.000
6	A	8	ALA	0	0.050	0.002	8.170	-0.316	-0.316	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.817	0.913	8.366	-1.227	-1.227	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.829	-0.927	10.092	0.209	0.209	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.000	0.019	11.904	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	12	ASN	0	-0.030	-0.022	13.354	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.865	0.949	13.708	-0.471	-0.471	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.010	0.009	15.925	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.837	-0.903	17.981	0.469	0.469	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.937	-1.003	18.267	0.388	0.388	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.877	0.939	17.124	-0.255	-0.255	0.000	0.000	0.000	0.000
16	A	18	GLN	0	0.025	-0.002	21.443	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.859	0.940	19.983	-0.409	-0.409	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.828	0.912	24.283	-0.164	-0.164	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.821	-0.891	24.939	0.130	0.130	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.058	-0.037	26.827	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.018	0.008	27.850	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	24	GLN	0	0.006	0.004	28.825	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.836	0.912	31.445	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.866	-0.912	33.898	0.120	0.120	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.054	-0.034	33.885	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.811	-0.888	34.682	0.066	0.066	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.730	0.851	37.679	-0.074	-0.074	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.035	0.030	39.908	0.001	0.001	0.000	0.000	0.000	0.000
29	A	62	HIS	0	-0.047	-0.013	77.212	0.000	0.000	0.000	0.000	0.000	0.000
30	A	63	ALA	0	-0.003	-0.010	72.257	0.000	0.000	0.000	0.000	0.000	0.000
31	A	64	VAL	0	0.031	0.010	71.658	0.000	0.000	0.000	0.000	0.000	0.000
32	A	65	ASP	-1	-0.846	-0.906	69.033	0.025	0.025	0.000	0.000	0.000	0.000
33	A	66	LEU	0	-0.002	-0.008	65.130	0.000	0.000	0.000	0.000	0.000	0.000
34	A	67	ASP	-1	-0.926	-0.956	66.206	0.032	0.032	0.000	0.000	0.000	0.000
35	A	68	PHE	0	0.020	-0.002	61.476	0.001	0.001	0.000	0.000	0.000	0.000
36	A	69	GLY	0	0.057	0.027	62.722	0.000	0.000	0.000	0.000	0.000	0.000
37	A	70	VAL	0	0.011	-0.020	60.089	0.000	0.000	0.000	0.000	0.000	0.000
38	A	71	GLU	-1	-0.843	-0.890	56.976	0.048	0.048	0.000	0.000	0.000	0.000
39	A	72	GLY	0	0.031	0.010	56.452	0.002	0.002	0.000	0.000	0.000	0.000
40	A	73	ARG	1	0.924	0.975	56.564	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	74	LEU	0	-0.033	-0.032	57.843	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	75	PHE	0	-0.038	0.008	54.688	0.002	0.002	0.000	0.000	0.000	0.000
43	A	76	ASP	-1	-0.901	-0.954	57.295	0.034	0.034	0.000	0.000	0.000	0.000
44	A	77	PRO	0	-0.036	-0.025	59.408	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	78	ALA	0	0.115	0.043	62.422	0.000	0.000	0.000	0.000	0.000	0.000
46	A	79	PRO	0	0.014	0.013	62.824	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	80	LEU	0	-0.006	0.016	63.211	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	81	VAL	0	0.041	-0.009	66.847	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	82	GLN	0	-0.051	-0.014	66.959	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	83	ASP	-1	-0.897	-0.939	70.505	0.016	0.016	0.000	0.000	0.000	0.000
51	A	84	TYR	0	-0.018	-0.022	71.006	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	85	LEU	0	-0.051	-0.012	71.655	0.000	0.000	0.000	0.000	0.000	0.000
53	A	86	ASN	0	-0.008	-0.012	75.650	0.000	0.000	0.000	0.000	0.000	0.000
54	A	87	ARG	1	0.830	0.926	75.578	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	88	PRO	0	0.005	-0.016	80.880	0.001	0.001	0.000	0.000	0.000	0.000
56	A	89	LEU	0	0.023	0.019	80.993	0.000	0.000	0.000	0.000	0.000	0.000
57	A	90	ASP	-1	-0.784	-0.900	81.154	0.017	0.017	0.000	0.000	0.000	0.000
58	A	91	ASN	0	-0.004	-0.009	80.759	0.000	0.000	0.000	0.000	0.000	0.000
59	A	92	GLU	-1	-0.920	-0.956	79.375	0.020	0.020	0.000	0.000	0.000	0.000
60	A	93	GLN	0	-0.025	-0.024	77.707	0.001	0.001	0.000	0.000	0.000	0.000
61	A	94	LEU	0	0.044	0.023	76.090	0.001	0.001	0.000	0.000	0.000	0.000
62	A	95	PHE	0	0.015	0.034	74.861	0.001	0.001	0.000	0.000	0.000	0.000
63	A	96	LEU	0	-0.011	-0.010	73.152	0.001	0.001	0.000	0.000	0.000	0.000
64	A	97	LEU	0	0.026	0.021	71.046	0.001	0.001	0.000	0.000	0.000	0.000
65	A	98	VAL	0	-0.031	-0.024	70.652	0.001	0.001	0.000	0.000	0.000	0.000
66	A	99	LYS	1	0.948	0.974	69.534	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	100	ALA	0	0.002	-0.005	67.836	0.001	0.001	0.000	0.000	0.000	0.000
68	A	101	LEU	0	0.007	0.010	65.796	0.001	0.001	0.000	0.000	0.000	0.000
69	A	102	SER	0	-0.072	-0.038	64.596	0.001	0.001	0.000	0.000	0.000	0.000
70	A	103	ALA	0	0.019	0.006	64.023	0.001	0.001	0.000	0.000	0.000	0.000
71	A	104	ALA	0	0.032	0.035	60.926	0.001	0.001	0.000	0.000	0.000	0.000
72	A	105	LEU	0	-0.007	-0.005	59.603	0.002	0.002	0.000	0.000	0.000	0.000
73	A	106	TYR	0	0.016	0.008	59.469	0.002	0.002	0.000	0.000	0.000	0.000
74	A	107	ASP	-1	-0.888	-0.950	57.457	0.035	0.035	0.000	0.000	0.000	0.000
75	A	108	ARG	1	0.764	0.890	54.909	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	109	GLY	0	0.008	0.009	54.583	0.003	0.003	0.000	0.000	0.000	0.000
77	A	110	TYR	0	-0.025	-0.010	54.445	0.002	0.002	0.000	0.000	0.000	0.000
78	A	111	ALA	0	-0.014	-0.025	58.172	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	112	THR	0	0.003	0.006	60.085	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	113	SER	0	0.027	0.029	61.138	0.000	0.000	0.000	0.000	0.000	0.000
81	A	114	ILE	0	-0.014	-0.014	63.661	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	115	VAL	0	0.001	0.022	66.488	0.000	0.000	0.000	0.000	0.000	0.000
83	A	116	THR	0	-0.003	0.004	68.810	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	117	PHE	0	0.039	0.002	72.326	0.000	0.000	0.000	0.000	0.000	0.000
85	A	118	VAL	0	0.023	-0.013	73.664	0.001	0.001	0.000	0.000	0.000	0.000
86	A	119	PRO	0	-0.021	-0.022	76.437	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	120	PRO	0	0.040	0.044	78.889	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	121	GLY	0	-0.009	0.019	79.294	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	122	VAL	0	-0.061	-0.057	78.517	0.000	0.000	0.000	0.000	0.000	0.000
90	A	123	VAL	0	-0.055	-0.039	77.992	0.000	0.000	0.000	0.000	0.000	0.000
91	A	124	ASP	-1	-0.880	-0.933	79.397	0.017	0.017	0.000	0.000	0.000	0.000
92	A	125	GLY	0	-0.029	0.004	80.009	0.000	0.000	0.000	0.000	0.000	0.000
93	A	126	VAL	0	-0.019	-0.007	74.600	0.000	0.000	0.000	0.000	0.000	0.000
94	A	127	LEU	0	-0.020	-0.007	75.319	0.000	0.000	0.000	0.000	0.000	0.000
95	A	128	LYS	1	0.836	0.908	72.371	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	129	LEU	0	0.014	0.005	70.776	0.000	0.000	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.888	0.934	68.817	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	131	VAL	0	0.019	0.013	63.237	0.000	0.000	0.000	0.000	0.000	0.000
99	A	132	GLU	-1	-0.908	-0.929	66.435	0.033	0.033	0.000	0.000	0.000	0.000
100	A	133	TRP	0	-0.002	-0.020	59.577	0.001	0.001	0.000	0.000	0.000	0.000
101	A	134	GLY	0	0.073	0.050	62.373	0.000	0.000	0.000	0.000	0.000	0.000
102	A	135	ARG	1	0.731	0.852	58.685	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	136	ILE	0	-0.031	-0.017	55.269	0.000	0.000	0.000	0.000	0.000	0.000
104	A	137	LYS	1	0.885	0.948	59.402	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	138	GLY	0	-0.016	-0.025	58.049	0.001	0.001	0.000	0.000	0.000	0.000
106	A	139	TRP	0	-0.046	-0.031	51.103	0.001	0.001	0.000	0.000	0.000	0.000
107	A	140	LEU	0	-0.030	-0.005	57.235	0.000	0.000	0.000	0.000	0.000	0.000
108	A	141	ILE	0	0.009	0.002	52.588	0.002	0.002	0.000	0.000	0.000	0.000
109	A	142	ASP	-1	-0.835	-0.926	54.797	0.067	0.067	0.000	0.000	0.000	0.000
110	A	143	GLY	0	0.010	0.012	57.649	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	144	LYS	1	0.857	0.945	58.891	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	145	PRO	0	0.024	0.016	58.959	0.002	0.002	0.000	0.000	0.000	0.000
113	A	146	LEU	0	-0.011	-0.011	53.240	0.002	0.002	0.000	0.000	0.000	0.000
114	A	147	GLU	-1	-0.903	-0.966	56.114	0.056	0.056	0.000	0.000	0.000	0.000
115	A	148	GLY	0	0.021	0.025	54.787	0.001	0.001	0.000	0.000	0.000	0.000
116	A	149	THR	0	0.013	-0.025	49.891	0.001	0.001	0.000	0.000	0.000	0.000
117	A	150	ARG	1	0.895	0.948	43.199	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	151	ASP	-1	-0.738	-0.887	48.011	0.084	0.084	0.000	0.000	0.000	0.000
119	A	152	ARG	1	0.918	0.981	50.329	-0.067	-0.067	0.000	0.000	0.000	0.000
120	A	153	MET	0	-0.055	-0.020	44.704	0.001	0.001	0.000	0.000	0.000	0.000
121	A	154	MET	0	0.054	0.057	45.695	0.003	0.003	0.000	0.000	0.000	0.000
122	A	155	VAL	0	0.051	0.013	46.577	0.002	0.002	0.000	0.000	0.000	0.000
123	A	156	PHE	0	-0.040	0.000	44.336	0.000	0.000	0.000	0.000	0.000	0.000
124	A	157	SER	0	-0.025	-0.031	41.939	0.000	0.000	0.000	0.000	0.000	0.000
125	A	158	ALA	0	0.001	0.003	44.268	0.001	0.001	0.000	0.000	0.000	0.000
126	A	159	MET	0	-0.044	-0.028	46.283	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	160	PRO	0	-0.035	0.009	44.720	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	161	GLY	0	0.013	-0.008	47.956	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	162	TRP	0	-0.042	-0.016	50.672	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	163	GLN	0	-0.023	-0.025	52.382	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	164	ASP	-1	-0.782	-0.859	55.966	0.049	0.049	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.828	0.914	49.953	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	166	VAL	0	0.025	0.008	56.416	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	167	LEU	0	-0.059	-0.026	55.894	0.003	0.003	0.000	0.000	0.000	0.000
135	A	168	ASN	0	0.001	-0.024	53.026	0.000	0.000	0.000	0.000	0.000	0.000
136	A	169	VAL	0	0.065	0.029	52.559	0.003	0.003	0.000	0.000	0.000	0.000
137	A	170	PHE	0	0.026	0.021	48.748	0.003	0.003	0.000	0.000	0.000	0.000
138	A	171	ASP	-1	-0.814	-0.877	48.498	0.070	0.070	0.000	0.000	0.000	0.000
139	A	172	ILE	0	0.011	-0.003	49.010	0.004	0.004	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.864	-0.929	46.823	0.072	0.072	0.000	0.000	0.000	0.000
141	A	174	GLN	0	-0.089	-0.076	42.072	0.005	0.005	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.015	0.024	44.880	0.005	0.005	0.000	0.000	0.000	0.000
143	A	176	ILE	0	0.063	0.025	46.388	0.004	0.004	0.000	0.000	0.000	0.000
144	A	177	TYR	0	-0.079	-0.014	38.182	0.005	0.005	0.000	0.000	0.000	0.000
145	A	178	ASN	0	-0.020	-0.012	41.317	0.009	0.009	0.000	0.000	0.000	0.000
146	A	179	ILE	0	-0.005	0.004	41.841	0.006	0.006	0.000	0.000	0.000	0.000
147	A	180	ASN	0	-0.069	-0.043	43.256	0.002	0.002	0.000	0.000	0.000	0.000
148	A	181	ASN	0	0.025	0.012	38.535	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	182	GLY	0	-0.034	-0.021	38.081	0.009	0.009	0.000	0.000	0.000	0.000
150	A	183	GLY	0	-0.100	-0.057	39.749	0.000	0.000	0.000	0.000	0.000	0.000
151	A	184	LYS	1	0.753	0.847	41.107	-0.106	-0.106	0.000	0.000	0.000	0.000
152	A	185	THR	0	-0.027	-0.029	43.884	0.001	0.001	0.000	0.000	0.000	0.000
153	A	186	GLY	0	0.036	0.013	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	187	ASN	0	-0.014	-0.003	49.402	0.000	0.000	0.000	0.000	0.000	0.000
155	A	188	ILE	0	0.013	0.002	50.557	0.001	0.001	0.000	0.000	0.000	0.000
156	A	189	THR	0	-0.036	-0.007	54.131	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	190	ILE	0	0.019	-0.003	57.009	0.001	0.001	0.000	0.000	0.000	0.000
158	A	191	VAL	0	0.001	0.015	59.766	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	192	PRO	0	0.001	0.000	62.975	0.001	0.001	0.000	0.000	0.000	0.000
160	A	193	ALA	0	-0.004	-0.010	64.451	0.000	0.000	0.000	0.000	0.000	0.000
161	A	194	ASP	-1	-0.853	-0.913	66.412	0.041	0.041	0.000	0.000	0.000	0.000
162	A	195	GLU	-1	-0.917	-0.957	67.840	0.039	0.039	0.000	0.000	0.000	0.000
163	A	196	TYR	0	-0.024	-0.021	68.721	0.000	0.000	0.000	0.000	0.000	0.000
164	A	197	GLY	0	0.021	0.006	66.925	0.001	0.001	0.000	0.000	0.000	0.000
165	A	198	TYR	0	-0.037	-0.047	62.233	0.001	0.001	0.000	0.000	0.000	0.000
166	A	199	SER	0	-0.001	0.002	61.053	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	200	TYR	0	-0.026	-0.025	60.419	0.002	0.002	0.000	0.000	0.000	0.000
168	A	201	LEU	0	-0.034	-0.013	54.032	0.000	0.000	0.000	0.000	0.000	0.000
169	A	202	ASP	-1	-0.852	-0.946	57.267	0.056	0.056	0.000	0.000	0.000	0.000
170	A	203	LEU	0	-0.053	-0.027	50.142	0.001	0.001	0.000	0.000	0.000	0.000
171	A	204	GLN	0	0.014	0.020	53.412	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	205	LEU	0	-0.087	-0.057	47.705	0.004	0.004	0.000	0.000	0.000	0.000
173	A	206	GLN	0	0.033	0.046	49.421	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	207	ARG	1	0.896	0.941	46.986	-0.078	-0.078	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.886	0.927	40.535	-0.112	-0.112	0.000	0.000	0.000	0.000
176	A	209	ALA	0	0.026	0.017	45.643	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	LEU	0	0.029	0.009	41.443	0.003	0.003	0.000	0.000	0.000	0.000
178	A	211	PRO	0	0.033	0.021	37.190	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	212	ARG	1	0.899	0.959	35.992	-0.138	-0.138	0.000	0.000	0.000	0.000
180	A	213	VAL	0	0.010	0.006	33.124	0.011	0.011	0.000	0.000	0.000	0.000
181	A	214	SER	0	-0.018	-0.016	31.007	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	215	LEU	0	0.013	0.009	29.602	0.017	0.017	0.000	0.000	0.000	0.000
183	A	216	GLY	0	0.038	0.012	28.451	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	217	MET	0	-0.033	-0.009	26.307	0.017	0.017	0.000	0.000	0.000	0.000
185	A	218	ASP	-1	-0.766	-0.877	21.834	0.208	0.208	0.000	0.000	0.000	0.000
186	A	219	ASN	0	-0.021	-0.004	22.083	0.007	0.007	0.000	0.000	0.000	0.000
187	A	220	SER	0	0.062	0.045	16.426	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	229	ARG	1	0.979	0.985	19.152	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	230	TYR	0	0.001	-0.011	20.010	0.023	0.023	0.000	0.000	0.000	0.000
190	A	231	LYS	1	0.895	0.940	18.428	-0.280	-0.280	0.000	0.000	0.000	0.000
191	A	232	TYR	0	-0.003	0.014	21.570	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	233	ASN	0	-0.004	-0.005	23.053	0.040	0.040	0.000	0.000	0.000	0.000
193	A	234	ALA	0	0.008	0.004	25.008	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	235	SER	0	0.003	-0.003	26.779	0.023	0.023	0.000	0.000	0.000	0.000
195	A	236	VAL	0	0.010	0.012	28.994	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	237	THR	0	-0.007	-0.005	31.227	0.010	0.010	0.000	0.000	0.000	0.000
197	A	238	ALA	0	-0.009	-0.003	33.587	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	239	ASN	0	-0.005	-0.006	35.944	0.008	0.008	0.000	0.000	0.000	0.000
199	A	240	ASP	-1	-0.773	-0.867	38.594	0.109	0.109	0.000	0.000	0.000	0.000
200	A	241	LEU	0	-0.016	0.008	36.232	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	242	LEU	0	0.024	0.002	37.771	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	243	GLY	0	-0.014	0.006	40.826	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	244	LEU	0	-0.051	-0.031	40.322	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	245	ASN	0	0.071	0.024	40.579	0.001	0.001	0.000	0.000	0.000	0.000
205	A	246	ASP	-1	-0.778	-0.870	36.591	0.144	0.144	0.000	0.000	0.000	0.000
206	A	247	THR	0	0.003	-0.013	33.276	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	248	LEU	0	-0.037	-0.021	31.097	0.011	0.011	0.000	0.000	0.000	0.000
208	A	249	GLY	0	0.003	-0.002	29.890	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	250	LEU	0	-0.006	-0.008	26.867	0.020	0.020	0.000	0.000	0.000	0.000
210	A	251	TYR	0	-0.007	-0.007	23.887	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	252	ILE	0	0.014	0.001	22.486	0.038	0.038	0.000	0.000	0.000	0.000
212	A	253	GLY	0	0.021	-0.002	21.253	-0.040	-0.040	0.000	0.000	0.000	0.000
213	A	254	ASN	0	-0.032	-0.016	18.823	0.056	0.056	0.000	0.000	0.000	0.000
214	A	255	ARG	1	0.788	0.869	14.954	-0.505	-0.505	0.000	0.000	0.000	0.000
215	A	256	TYR	0	-0.046	-0.014	19.117	0.013	0.013	0.000	0.000	0.000	0.000
216	A	257	TYR	0	0.007	-0.005	14.486	0.030	0.030	0.000	0.000	0.000	0.000
217	A	258	ARG	1	0.965	1.000	20.909	-0.119	-0.119	0.000	0.000	0.000	0.000
218	A	259	ASP	-1	-0.845	-0.949	18.986	0.225	0.225	0.000	0.000	0.000	0.000
219	A	260	ALA	0	0.018	0.035	18.922	0.040	0.040	0.000	0.000	0.000	0.000
220	A	261	GLY	0	0.007	-0.013	19.079	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	262	HIS	0	-0.064	-0.065	15.213	0.093	0.093	0.000	0.000	0.000	0.000
222	A	263	ASP	-1	-0.714	-0.832	13.670	0.453	0.453	0.000	0.000	0.000	0.000
223	A	264	ALA	0	-0.076	-0.059	14.046	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	265	GLU	-1	-0.785	-0.856	13.032	0.798	0.798	0.000	0.000	0.000	0.000
225	A	266	ARG	1	0.968	0.969	15.033	-0.602	-0.602	0.000	0.000	0.000	0.000
226	A	267	ASN	0	-0.071	-0.032	16.188	0.074	0.074	0.000	0.000	0.000	0.000
227	A	268	TYR	0	0.048	0.030	18.179	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	269	ASP	-1	-0.837	-0.918	20.335	0.460	0.460	0.000	0.000	0.000	0.000
229	A	270	LEU	0	0.007	0.026	22.544	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	271	MET	0	-0.002	0.009	25.224	0.016	0.016	0.000	0.000	0.000	0.000
231	A	272	TYR	0	-0.060	-0.062	27.543	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	273	SER	0	-0.001	-0.019	30.918	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	274	VAL	0	0.061	0.027	33.248	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	275	PRO	0	-0.015	0.018	36.592	0.000	0.000	0.000	0.000	0.000	0.000
235	A	276	LEU	0	0.021	0.024	38.926	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	277	GLY	0	0.044	0.017	41.654	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	278	ARG	1	0.879	0.936	41.699	-0.071	-0.071	0.000	0.000	0.000	0.000
238	A	279	THR	0	-0.065	-0.031	37.620	0.003	0.003	0.000	0.000	0.000	0.000
239	A	280	ARG	1	0.849	0.899	31.433	-0.158	-0.158	0.000	0.000	0.000	0.000
240	A	281	LEU	0	-0.012	0.002	33.196	0.005	0.005	0.000	0.000	0.000	0.000
241	A	282	ASP	-1	-0.799	-0.860	29.031	0.184	0.184	0.000	0.000	0.000	0.000
242	A	283	LEU	0	0.036	0.009	27.579	0.010	0.010	0.000	0.000	0.000	0.000
243	A	284	GLN	0	0.008	-0.006	23.058	0.022	0.022	0.000	0.000	0.000	0.000
244	A	285	THR	0	-0.030	-0.027	22.128	0.005	0.005	0.000	0.000	0.000	0.000
245	A	286	GLY	0	0.043	0.050	19.591	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	287	TYR	0	-0.087	-0.063	16.235	0.043	0.043	0.000	0.000	0.000	0.000
247	A	288	SER	0	0.029	0.006	13.653	0.021	0.021	0.000	0.000	0.000	0.000
248	A	289	THR	0	-0.073	-0.041	12.804	0.070	0.070	0.000	0.000	0.000	0.000
249	A	290	TYR	0	0.003	-0.010	5.621	0.073	0.073	0.000	0.000	0.000	0.000
250	A	291	ARG	1	0.855	0.911	11.353	-0.446	-0.446	0.000	0.000	0.000	0.000
251	A	292	ASN	0	-0.034	-0.001	9.140	0.093	0.093	0.000	0.000	0.000	0.000
252	A	293	LEU	0	0.040	0.046	10.815	0.078	0.078	0.000	0.000	0.000	0.000
253	A	294	LEU	0	-0.006	0.016	9.524	-0.032	-0.032	0.000	0.000	0.000	0.000
254	A	302	GLN	0	0.044	0.027	12.270	0.014	0.014	0.000	0.000	0.000	0.000
255	A	303	SER	0	-0.052	-0.052	7.748	0.158	0.158	0.000	0.000	0.000	0.000
256	A	304	ALA	0	0.009	0.009	9.555	-0.096	-0.096	0.000	0.000	0.000	0.000
257	A	305	GLY	0	-0.004	0.004	8.732	0.327	0.327	0.000	0.000	0.000	0.000
258	A	306	ASN	0	-0.017	-0.015	9.466	-0.406	-0.406	0.000	0.000	0.000	0.000
259	A	307	SER	0	-0.054	-0.031	11.209	0.112	0.112	0.000	0.000	0.000	0.000
260	A	308	ARG	1	0.953	0.975	13.124	-0.668	-0.668	0.000	0.000	0.000	0.000
261	A	309	SER	0	-0.058	-0.030	16.300	0.018	0.018	0.000	0.000	0.000	0.000
262	A	310	PHE	0	0.068	0.032	18.421	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	311	GLY	0	-0.026	0.000	21.555	0.015	0.015	0.000	0.000	0.000	0.000
264	A	312	LEU	0	0.023	0.016	23.646	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	313	LYS	1	0.906	0.953	26.985	-0.184	-0.184	0.000	0.000	0.000	0.000
266	A	314	ALA	0	0.057	0.058	29.014	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	315	THR	0	-0.003	-0.013	32.292	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	316	ARG	1	0.979	0.995	34.040	-0.089	-0.089	0.000	0.000	0.000	0.000
269	A	317	LEU	0	-0.001	-0.004	37.716	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	318	LEU	0	-0.038	-0.035	39.273	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	319	TYR	0	-0.035	-0.018	41.860	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	320	ARG	1	0.828	0.899	42.076	-0.074	-0.074	0.000	0.000	0.000	0.000
273	A	321	ASP	-1	-0.723	-0.813	45.069	0.045	0.045	0.000	0.000	0.000	0.000
274	A	322	THR	0	0.023	0.011	47.402	0.003	0.003	0.000	0.000	0.000	0.000
275	A	323	ARG	1	0.858	0.911	45.809	-0.043	-0.043	0.000	0.000	0.000	0.000
276	A	324	SER	0	-0.036	-0.067	42.693	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	325	GLN	0	0.023	0.066	38.343	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	326	PHE	0	0.046	0.016	37.420	0.000	0.000	0.000	0.000	0.000	0.000
279	A	327	SER	0	-0.071	-0.038	36.012	0.004	0.004	0.000	0.000	0.000	0.000
280	A	328	VAL	0	0.046	0.019	34.462	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	329	TYR	0	-0.087	-0.079	27.191	0.015	0.015	0.000	0.000	0.000	0.000
282	A	330	GLY	0	0.028	0.022	29.832	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	331	GLY	0	-0.022	-0.015	26.798	0.003	0.003	0.000	0.000	0.000	0.000
284	A	332	LEU	0	-0.020	-0.006	23.813	0.000	0.000	0.000	0.000	0.000	0.000
285	A	333	LYS	1	0.932	0.965	18.571	-0.405	-0.405	0.000	0.000	0.000	0.000
286	A	334	LEU	0	0.022	0.018	18.928	0.003	0.003	0.000	0.000	0.000	0.000
287	A	335	ARG	1	0.802	0.863	13.255	-0.622	-0.622	0.000	0.000	0.000	0.000
288	A	336	GLN	0	0.061	0.029	14.279	-0.033	-0.033	0.000	0.000	0.000	0.000
289	A	337	ASN	0	-0.082	-0.046	9.157	0.003	0.003	0.000	0.000	0.000	0.000
290	A	338	LYS	1	0.955	0.978	10.457	-0.922	-0.922	0.000	0.000	0.000	0.000
291	A	339	ASN	0	-0.015	-0.006	6.063	0.799	0.799	0.000	0.000	0.000	0.000
292	A	340	TYR	0	0.025	0.021	8.072	-0.292	-0.292	0.000	0.000	0.000	0.000
293	A	341	LEU	0	0.089	0.060	6.439	0.191	0.191	0.000	0.000	0.000	0.000
294	A	351	LYS	1	0.967	0.990	5.062	-2.155	-2.155	0.000	0.000	0.000	0.000
295	A	352	HIS	0	0.029	0.011	12.010	0.105	0.105	0.000	0.000	0.000	0.000
296	A	353	TYR	0	-0.040	-0.031	9.465	0.067	0.067	0.000	0.000	0.000	0.000
297	A	354	SER	0	0.033	0.022	15.429	0.002	0.002	0.000	0.000	0.000	0.000
298	A	355	ASP	-1	-0.795	-0.872	17.320	0.432	0.432	0.000	0.000	0.000	0.000
299	A	356	VAL	0	0.021	0.018	20.564	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	357	THR	0	-0.060	-0.041	23.131	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	358	VAL	0	0.030	0.016	25.428	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	359	GLY	0	0.001	-0.003	28.684	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	360	MET	0	0.008	0.024	30.425	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	361	GLN	0	-0.028	-0.037	30.656	0.001	0.001	0.000	0.000	0.000	0.000
305	A	362	TYR	0	-0.017	-0.010	33.710	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	363	SER	0	-0.008	0.010	35.941	0.000	0.000	0.000	0.000	0.000	0.000
307	A	364	THR	0	0.003	-0.015	38.160	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	365	GLN	0	0.061	0.055	41.226	0.002	0.002	0.000	0.000	0.000	0.000
309	A	366	ARG	1	0.968	0.985	42.121	-0.042	-0.042	0.000	0.000	0.000	0.000
310	A	367	GLY	0	0.005	0.010	45.290	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	368	ALA	0	0.034	0.009	45.145	0.002	0.002	0.000	0.000	0.000	0.000
312	A	369	ASN	0	-0.013	0.000	41.739	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	370	ALA	0	0.005	0.023	39.057	0.000	0.000	0.000	0.000	0.000	0.000
314	A	371	TYR	0	0.007	-0.010	37.224	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	372	PHE	0	0.019	0.000	29.929	0.003	0.003	0.000	0.000	0.000	0.000
316	A	373	GLY	0	0.025	-0.001	32.115	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	374	ASP	-1	-0.832	-0.872	28.862	0.137	0.137	0.000	0.000	0.000	0.000
318	A	375	LEU	0	-0.004	0.002	28.791	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	376	SER	0	0.014	0.005	25.456	0.013	0.013	0.000	0.000	0.000	0.000
320	A	377	PHE	0	0.037	0.012	25.354	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	378	THR	0	0.007	0.023	20.883	0.018	0.018	0.000	0.000	0.000	0.000
322	A	379	ARG	1	0.861	0.931	21.763	-0.123	-0.123	0.000	0.000	0.000	0.000
323	A	380	GLY	0	0.061	0.028	19.868	0.027	0.027	0.000	0.000	0.000	0.000
324	A	381	VAL	0	-0.029	-0.053	20.453	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	382	GLY	0	-0.053	-0.061	23.239	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	383	VAL	0	0.069	0.109	22.389	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	398	GLY	0	0.080	0.045	16.047	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	399	ASN	0	-0.031	-0.024	17.486	0.047	0.047	0.000	0.000	0.000	0.000
329	A	400	VAL	0	-0.007	-0.015	16.096	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	401	SER	0	0.028	0.015	19.078	0.016	0.016	0.000	0.000	0.000	0.000
331	A	402	ARG	1	0.868	0.921	17.743	-0.271	-0.271	0.000	0.000	0.000	0.000
332	A	403	PHE	0	0.037	0.028	21.394	0.017	0.017	0.000	0.000	0.000	0.000
333	A	404	ASN	0	-0.048	-0.069	20.633	0.023	0.023	0.000	0.000	0.000	0.000
334	A	405	GLY	0	0.057	0.034	24.102	0.001	0.001	0.000	0.000	0.000	0.000
335	A	406	SER	0	-0.030	-0.007	25.314	0.007	0.007	0.000	0.000	0.000	0.000
336	A	407	LEU	0	-0.021	0.010	27.553	0.003	0.003	0.000	0.000	0.000	0.000
337	A	408	ALA	0	0.035	0.018	30.308	0.001	0.001	0.000	0.000	0.000	0.000
338	A	409	TRP	0	-0.014	-0.010	32.673	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	410	THR	0	-0.007	0.002	35.465	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	411	ARG	1	0.904	0.958	37.887	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	412	TYR	0	-0.026	-0.015	41.297	0.001	0.001	0.000	0.000	0.000	0.000
342	A	413	MET	0	0.010	0.004	43.358	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	414	ALA	0	0.064	0.027	46.020	0.002	0.002	0.000	0.000	0.000	0.000
344	A	415	LEU	0	-0.017	-0.020	46.707	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	416	ALA	0	0.010	0.013	50.187	0.000	0.000	0.000	0.000	0.000	0.000
346	A	417	GLY	0	0.031	0.019	51.905	0.000	0.000	0.000	0.000	0.000	0.000
347	A	418	GLN	0	-0.007	0.003	47.316	0.004	0.004	0.000	0.000	0.000	0.000
348	A	419	PRO	0	-0.005	0.010	44.761	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	420	ILE	0	-0.006	-0.010	41.269	0.002	0.002	0.000	0.000	0.000	0.000
350	A	421	GLN	0	-0.010	-0.020	39.158	0.006	0.006	0.000	0.000	0.000	0.000
351	A	422	TRP	0	0.018	0.026	35.916	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	423	ALA	0	-0.009	-0.010	33.547	0.002	0.002	0.000	0.000	0.000	0.000
353	A	424	SER	0	0.022	0.012	32.383	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	425	GLN	0	-0.017	-0.010	26.624	0.003	0.003	0.000	0.000	0.000	0.000
355	A	426	LEU	0	-0.002	-0.003	27.460	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	427	GLY	0	0.009	-0.011	24.469	0.015	0.015	0.000	0.000	0.000	0.000
357	A	428	PHE	0	-0.013	-0.012	22.722	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	429	GLN	0	-0.028	-0.005	15.977	0.055	0.055	0.000	0.000	0.000	0.000
359	A	430	TYR	0	0.074	0.045	21.085	-0.027	-0.027	0.000	0.000	0.000	0.000
360	A	431	SER	0	-0.023	-0.007	19.140	0.028	0.028	0.000	0.000	0.000	0.000
361	A	432	ARG	1	0.976	0.985	18.255	-0.046	-0.046	0.000	0.000	0.000	0.000
362	A	433	GLN	0	0.041	0.013	14.291	0.021	0.021	0.000	0.000	0.000	0.000
363	A	434	GLN	0	-0.044	-0.036	13.087	0.093	0.093	0.000	0.000	0.000	0.000
364	A	435	LEU	0	-0.002	-0.010	7.284	-0.048	-0.048	0.000	0.000	0.000	0.000
365	A	436	LEU	0	0.068	0.037	5.317	-0.039	-0.039	0.000	0.000	0.000	0.000
366	A	437	ASN	0	-0.016	-0.015	8.958	0.093	0.093	0.000	0.000	0.000	0.000
367	A	438	SER	0	-0.009	0.016	10.343	-0.059	-0.059	0.000	0.000	0.000	0.000
368	A	439	TYR	0	0.018	0.018	12.555	0.090	0.090	0.000	0.000	0.000	0.000
369	A	440	GLN	0	-0.037	-0.032	12.141	-0.105	-0.105	0.000	0.000	0.000	0.000
370	A	441	ILE	0	0.010	0.008	15.112	-0.014	-0.014	0.000	0.000	0.000	0.000
371	A	464	VAL	0	-0.034	-0.026	15.643	-0.012	-0.012	0.000	0.000	0.000	0.000
372	A	465	TYR	0	0.026	0.005	7.907	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	466	LEU	0	0.037	0.018	12.020	-0.089	-0.089	0.000	0.000	0.000	0.000
374	A	467	SER	0	-0.003	0.010	10.160	0.074	0.074	0.000	0.000	0.000	0.000
375	A	468	ASN	0	0.015	-0.056	11.176	-0.048	-0.048	0.000	0.000	0.000	0.000
376	A	469	THR	0	0.012	0.023	12.917	0.056	0.056	0.000	0.000	0.000	0.000
377	A	470	LEU	0	-0.049	0.015	15.202	0.047	0.047	0.000	0.000	0.000	0.000
378	A	471	THR	0	-0.094	-0.082	17.323	-0.019	-0.019	0.000	0.000	0.000	0.000
379	A	472	VAL	0	0.096	0.055	20.554	0.021	0.021	0.000	0.000	0.000	0.000
380	A	473	PRO	0	-0.039	0.009	21.516	-0.016	-0.016	0.000	0.000	0.000	0.000
381	A	474	VAL	0	0.007	-0.014	24.122	0.011	0.011	0.000	0.000	0.000	0.000
382	A	475	GLN	0	0.011	0.012	26.508	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	476	PHE	0	-0.009	-0.013	28.265	0.003	0.003	0.000	0.000	0.000	0.000
384	A	477	SER	0	-0.026	-0.007	31.129	0.002	0.002	0.000	0.000	0.000	0.000
385	A	478	LEU	0	-0.002	0.017	33.415	0.002	0.002	0.000	0.000	0.000	0.000
386	A	479	LEU	0	-0.015	-0.026	35.297	0.000	0.000	0.000	0.000	0.000	0.000
387	A	480	GLY	0	0.037	0.034	38.252	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	481	LYS	1	0.877	0.924	38.989	-0.058	-0.058	0.000	0.000	0.000	0.000
389	A	482	GLN	0	0.022	-0.023	42.241	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	483	ALA	0	0.082	0.056	44.934	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	484	SER	0	-0.022	-0.041	41.742	0.001	0.001	0.000	0.000	0.000	0.000
392	A	485	VAL	0	-0.037	0.022	40.222	0.004	0.004	0.000	0.000	0.000	0.000
393	A	486	ALA	0	0.009	-0.004	38.230	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	487	PRO	0	0.002	0.020	37.303	0.004	0.004	0.000	0.000	0.000	0.000
395	A	488	PHE	0	-0.023	-0.031	30.758	0.001	0.001	0.000	0.000	0.000	0.000
396	A	489	VAL	0	0.003	0.003	34.245	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	490	GLY	0	0.030	0.009	31.464	0.006	0.006	0.000	0.000	0.000	0.000
398	A	491	ALA	0	-0.015	0.003	30.516	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	492	ASP	-1	-0.858	-0.926	26.081	0.031	0.031	0.000	0.000	0.000	0.000
400	A	493	VAL	0	0.005	-0.023	25.929	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	494	GLY	0	-0.018	0.005	22.676	0.014	0.014	0.000	0.000	0.000	0.000
402	A	495	ALA	0	-0.034	-0.023	21.570	-0.021	-0.021	0.000	0.000	0.000	0.000
403	A	496	LEU	0	-0.008	0.028	14.881	0.029	0.029	0.000	0.000	0.000	0.000
404	A	497	LYS	1	0.964	0.973	18.666	0.131	0.131	0.000	0.000	0.000	0.000
405	A	498	SER	0	0.018	0.005	14.231	0.035	0.035	0.000	0.000	0.000	0.000
406	A	499	ASN	0	-0.105	-0.049	15.855	0.018	0.018	0.000	0.000	0.000	0.000
407	A	500	HIS	0	0.045	-0.002	10.434	-0.023	-0.023	0.000	0.000	0.000	0.000
408	A	501	PRO	0	0.012	0.023	14.262	0.054	0.054	0.000	0.000	0.000	0.000
409	A	502	ASP	-1	-0.777	-0.854	15.535	-0.487	-0.487	0.000	0.000	0.000	0.000
410	A	503	ALA	0	-0.025	-0.016	18.153	0.018	0.018	0.000	0.000	0.000	0.000
411	A	504	ARG	1	0.876	0.917	12.105	0.624	0.624	0.000	0.000	0.000	0.000
412	A	505	THR	0	-0.020	-0.034	18.634	0.032	0.032	0.000	0.000	0.000	0.000
413	A	506	ILE	0	-0.020	0.013	15.482	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	507	ARG	1	0.986	0.989	19.530	0.130	0.130	0.000	0.000	0.000	0.000
415	A	508	MET	0	0.014	0.007	16.485	-0.020	-0.020	0.000	0.000	0.000	0.000
416	A	509	ALA	0	0.009	-0.002	22.519	0.014	0.014	0.000	0.000	0.000	0.000
417	A	510	GLY	0	0.010	0.019	25.113	-0.010	-0.010	0.000	0.000	0.000	0.000
418	A	511	LEU	0	0.000	0.024	27.011	0.008	0.008	0.000	0.000	0.000	0.000
419	A	512	ALA	0	0.026	-0.012	28.206	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	513	ALA	0	-0.016	-0.010	30.193	0.000	0.000	0.000	0.000	0.000	0.000
421	A	514	GLY	0	0.021	-0.004	32.112	0.001	0.001	0.000	0.000	0.000	0.000
422	A	515	VAL	0	-0.017	-0.011	33.371	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	516	ARG	1	0.873	0.913	33.448	-0.071	-0.071	0.000	0.000	0.000	0.000
424	A	517	PHE	0	0.016	0.017	35.474	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	518	ASP	-1	-0.764	-0.926	36.482	0.091	0.091	0.000	0.000	0.000	0.000
426	A	519	LEU	0	0.013	0.029	38.617	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	520	PRO	0	-0.011	-0.012	41.069	0.000	0.000	0.000	0.000	0.000	0.000
428	A	521	TYR	0	0.034	0.032	39.383	0.001	0.001	0.000	0.000	0.000	0.000
429	A	522	ALA	0	-0.043	-0.015	36.283	0.009	0.009	0.000	0.000	0.000	0.000
430	A	523	ARG	1	0.903	0.988	28.329	-0.133	-0.133	0.000	0.000	0.000	0.000
431	A	524	MET	0	-0.074	-0.023	32.575	0.009	0.009	0.000	0.000	0.000	0.000
432	A	525	SER	0	0.019	0.006	29.538	-0.009	-0.009	0.000	0.000	0.000	0.000
433	A	526	PHE	0	-0.023	-0.029	30.391	0.005	0.005	0.000	0.000	0.000	0.000
434	A	527	THR	0	-0.029	0.011	27.194	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	528	TYR	0	0.061	0.036	28.182	0.000	0.000	0.000	0.000	0.000	0.000
436	A	529	SER	0	0.019	-0.005	25.632	0.003	0.003	0.000	0.000	0.000	0.000
437	A	530	LYS	1	0.920	0.976	26.212	0.028	0.028	0.000	0.000	0.000	0.000
438	A	531	PRO	0	0.047	0.031	23.023	0.004	0.004	0.000	0.000	0.000	0.000
439	A	543	PRO	0	-0.018	-0.018	23.634	0.003	0.003	0.000	0.000	0.000	0.000
440	A	544	VAL	0	-0.026	-0.028	25.280	0.007	0.007	0.000	0.000	0.000	0.000
441	A	545	TRP	0	0.032	0.032	22.219	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	546	LEU	0	-0.018	-0.012	25.619	0.005	0.005	0.000	0.000	0.000	0.000
443	A	547	TYR	0	-0.086	-0.044	22.197	0.004	0.004	0.000	0.000	0.000	0.000
444	A	548	ILE	0	0.014	-0.004	25.704	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	549	ASN	0	-0.006	-0.012	25.226	0.007	0.007	0.000	0.000	0.000	0.000
446	A	550	ALA	0	-0.004	0.023	27.798	-0.011	-0.011	0.000	0.000	0.000	0.000
447	A	551	GLY	0	0.021	0.020	29.680	0.016	0.016	0.000	0.000	0.000	0.000
448	A	552	LEU	0	-0.032	-0.018	31.087	-0.011	-0.011	0.000	0.000	0.000	0.000
449	A	553	SER	0	-0.015	-0.010	33.330	0.011	0.011	0.000	0.000	0.000	0.000
450	A	554	PHE	0	0.089	0.047	35.545	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)