FMO DATABASE

FMODB ID: 8N2KY

Calculation Name: 3G79-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G79

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PXR2

Base Structure: X-ray

Registration Date: 2023-09-26

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	475
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8243593.775995
FMO2-HF: Nuclear repulsion	8061972.492484
FMO2-HF: Total energy	-181621.28351
FMO2-MP2: Total energy	-182149.393404

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-5.439	-4.173	-0.009	-0.529	-0.728	0.001

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.026

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	6	SER	0	-0.007	-0.034	3.843	1.909	2.995	-0.008	-0.460	-0.618	0.001
4	A	7	LYS	1	0.824	0.884	6.389	0.157	0.157	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.087	0.063	9.255	0.059	0.059	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.823	-0.890	6.518	-2.089	-2.089	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.847	0.926	4.213	-5.988	-5.808	-0.001	-0.069	-0.110	0.000
8	A	11	LEU	0	0.031	0.035	9.673	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.002	-0.003	12.907	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.852	0.916	10.673	0.218	0.218	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.967	-0.982	12.796	0.609	0.609	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.823	0.925	14.346	-0.147	-0.147	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.033	0.035	16.328	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	17	PRO	0	-0.033	-0.024	17.860	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.028	0.016	20.205	0.026	0.026	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.830	0.912	22.776	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.855	0.934	25.780	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.025	0.019	26.677	0.002	0.002	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.028	0.009	28.725	0.008	0.008	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.021	-0.014	30.447	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.017	0.014	31.643	0.008	0.008	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.025	0.010	34.803	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.031	0.011	37.914	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.016	-0.001	40.151	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	TYR	0	-0.001	-0.013	41.708	0.001	0.001	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.062	0.023	37.534	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.051	0.024	36.426	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.027	-0.014	37.129	0.002	0.002	0.000	0.000	0.000	0.000
29	A	32	PRO	0	0.046	0.016	38.821	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.042	0.037	33.772	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.008	0.000	34.133	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.001	-0.009	35.134	0.003	0.003	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.011	-0.008	34.381	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	PHE	0	-0.033	-0.018	28.903	0.001	0.001	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.022	0.009	32.430	0.002	0.002	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.801	-0.890	34.554	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.001	0.024	30.953	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	PRO	0	-0.014	-0.010	32.065	0.008	0.008	0.000	0.000	0.000	0.000
39	A	42	CYS	0	-0.075	-0.038	27.006	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.042	0.022	25.190	0.007	0.007	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.895	-0.937	28.138	0.031	0.031	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.866	0.924	30.800	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.027	0.005	31.177	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.024	0.002	32.843	0.003	0.003	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.057	0.023	34.061	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	49	PHE	0	0.011	-0.001	32.140	0.004	0.004	0.000	0.000	0.000	0.000
47	A	50	GLN	0	0.006	-0.035	37.361	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.945	0.996	40.899	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	52	ASN	0	0.092	0.026	42.905	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	53	SER	0	0.007	0.011	45.013	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	LYS	1	1.030	1.021	47.354	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.017	-0.013	49.609	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.015	-0.030	45.973	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.045	-0.015	47.036	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	TYR	0	0.016	-0.003	47.539	0.001	0.001	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.893	0.958	44.050	0.016	0.016	0.000	0.000	0.000	0.000
57	A	60	ILE	0	-0.020	0.000	43.346	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.834	-0.910	45.206	0.005	0.005	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.025	-0.001	48.143	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	LEU	0	0.021	0.012	42.046	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.045	-0.024	42.852	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.736	0.851	45.385	0.003	0.003	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.057	-0.016	45.822	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.800	-0.896	46.901	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.032	-0.058	46.444	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.078	-0.037	46.116	0.002	0.002	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.011	-0.021	49.087	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.954	0.959	50.536	0.030	0.030	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.023	0.043	51.442	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.745	-0.880	45.244	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.846	-0.942	43.613	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	75	PRO	0	0.023	0.005	46.415	0.000	0.000	0.000	0.000	0.000	0.000
73	A	76	GLY	0	-0.046	0.042	45.554	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.012	-0.039	42.634	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.780	-0.880	44.722	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.880	-0.942	46.716	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.053	-0.023	38.898	0.001	0.001	0.000	0.000	0.000	0.000
78	A	81	ILE	0	-0.031	-0.014	42.270	0.002	0.002	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.058	0.035	43.361	0.003	0.003	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.758	0.872	39.878	0.038	0.038	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.016	-0.003	37.785	0.004	0.004	0.000	0.000	0.000	0.000
82	A	85	VAL	0	0.003	0.013	40.104	0.004	0.004	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.926	0.969	42.362	0.009	0.009	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.088	-0.041	39.485	0.003	0.003	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.001	0.002	39.094	0.002	0.002	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.824	0.912	32.732	0.027	0.027	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.000	-0.015	35.539	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.824	-0.885	37.739	0.028	0.028	0.000	0.000	0.000	0.000
89	A	92	CYS	0	-0.096	-0.027	38.113	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	THR	0	0.088	0.029	37.038	0.003	0.003	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.020	-0.008	39.249	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.892	-0.922	37.499	0.047	0.047	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.027	-0.011	34.762	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.035	-0.025	33.203	0.003	0.003	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.872	0.920	32.111	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.005	0.012	28.462	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.042	-0.041	27.669	0.007	0.007	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.937	-0.954	26.883	0.072	0.072	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.078	-0.030	26.819	0.000	0.000	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.770	-0.888	22.338	0.074	0.074	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.006	-0.002	22.473	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.026	-0.012	24.780	0.008	0.008	0.000	0.000	0.000	0.000
103	A	106	THR	0	0.054	0.040	26.903	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.063	-0.027	28.854	0.012	0.012	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.051	0.034	31.873	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.035	-0.007	34.662	0.005	0.005	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.005	0.005	37.271	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.064	0.019	37.570	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	PRO	0	-0.072	-0.020	39.993	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	PHE	0	-0.001	-0.011	43.611	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.058	0.068	43.925	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	115	ASN	0	0.032	-0.009	46.880	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	PRO	0	-0.010	-0.020	49.953	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.909	0.949	48.058	0.033	0.033	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.961	-0.945	45.529	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.090	0.049	42.167	0.002	0.002	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.779	-0.881	39.188	-0.065	-0.065	0.000	0.000	0.000	0.000
118	A	121	PRO	0	-0.019	-0.017	38.826	0.003	0.003	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.855	-0.897	41.239	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	123	PHE	0	0.029	0.003	36.637	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	SER	0	-0.035	-0.020	37.976	0.003	0.003	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.025	-0.004	39.034	0.003	0.003	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.021	-0.003	32.979	0.003	0.003	0.000	0.000	0.000	0.000
124	A	127	ILE	0	0.030	-0.009	34.247	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.897	-0.944	34.671	0.008	0.008	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.001	-0.002	34.746	0.006	0.006	0.000	0.000	0.000	0.000
127	A	130	ILE	0	0.020	0.015	29.082	0.004	0.004	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.976	1.000	30.507	0.004	0.004	0.000	0.000	0.000	0.000
129	A	132	ASN	0	-0.078	-0.033	31.839	0.011	0.011	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.013	-0.010	27.224	0.008	0.008	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.028	0.003	27.253	0.010	0.010	0.000	0.000	0.000	0.000
132	A	135	LYS	1	0.793	0.882	27.947	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.045	-0.026	29.398	0.009	0.009	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.014	0.010	22.922	0.010	0.010	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.836	0.902	23.070	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.058	0.013	17.922	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	140	GLY	0	-0.001	-0.013	16.858	0.013	0.013	0.000	0.000	0.000	0.000
138	A	141	MET	0	-0.068	0.014	17.804	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.021	-0.006	19.909	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.001	0.000	21.391	0.011	0.011	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.005	-0.008	23.618	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.002	0.004	26.031	0.017	0.017	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.748	-0.848	28.824	-0.097	-0.097	0.000	0.000	0.000	0.000
144	A	147	SER	0	-0.045	-0.040	31.349	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.004	-0.006	32.980	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.013	0.005	29.112	0.010	0.010	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.002	0.011	33.718	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.020	0.010	30.433	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.005	-0.008	28.248	0.007	0.007	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.029	-0.034	28.884	0.011	0.011	0.000	0.000	0.000	0.000
151	A	154	THR	0	-0.038	-0.062	24.062	0.010	0.010	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.830	-0.932	21.048	-0.192	-0.192	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.008	0.021	24.630	0.008	0.008	0.000	0.000	0.000	0.000
154	A	157	MET	0	-0.033	-0.022	27.389	0.010	0.010	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.020	-0.002	27.086	0.011	0.011	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.931	0.955	19.559	0.145	0.145	0.000	0.000	0.000	0.000
157	A	160	GLN	0	0.037	0.032	25.085	0.012	0.012	0.000	0.000	0.000	0.000
158	A	161	ILE	0	0.047	0.037	27.243	0.013	0.013	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.045	-0.020	24.558	0.011	0.011	0.000	0.000	0.000	0.000
160	A	163	GLU	-1	-0.822	-0.882	20.892	0.015	0.015	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-1.000	-0.998	24.863	0.030	0.030	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.870	-0.926	28.194	0.045	0.045	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.053	-0.030	24.361	0.014	0.014	0.000	0.000	0.000	0.000
164	A	167	GLY	0	-0.012	0.002	24.914	0.017	0.017	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.077	-0.036	20.123	0.031	0.031	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.880	0.911	17.253	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.006	-0.009	17.703	0.008	0.008	0.000	0.000	0.000	0.000
168	A	171	GLY	0	0.008	-0.001	15.317	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.984	-0.976	12.723	0.148	0.148	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.818	-0.930	13.708	0.323	0.323	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.009	0.024	16.347	0.013	0.013	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.037	0.027	16.831	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.007	-0.010	18.232	0.029	0.029	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.002	-0.004	20.625	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	178	HIS	0	-0.059	-0.039	22.844	0.024	0.024	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.038	0.015	26.046	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.008	0.030	28.025	0.015	0.015	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.828	-0.939	31.508	-0.111	-0.111	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.852	0.946	34.232	0.119	0.119	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.037	0.006	37.282	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.061	-0.021	39.854	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.042	0.009	43.648	0.000	0.000	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.053	-0.037	45.957	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.897	0.940	44.074	0.064	0.064	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.002	0.005	41.155	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.009	-0.011	39.801	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.869	0.926	38.934	0.064	0.064	0.000	0.000	0.000	0.000
188	A	191	ASN	0	-0.019	0.004	38.785	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	ILE	0	0.064	0.028	34.035	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.908	0.973	34.177	0.059	0.059	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.865	-0.940	34.796	-0.086	-0.086	0.000	0.000	0.000	0.000
192	A	195	HIS	0	-0.108	-0.049	35.550	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.825	-0.916	30.771	-0.158	-0.158	0.000	0.000	0.000	0.000
194	A	197	ARG	1	0.799	0.888	28.740	0.123	0.123	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.021	0.012	26.964	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.014	-0.014	22.525	0.015	0.015	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.017	-0.003	22.040	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.015	-0.005	19.053	0.038	0.038	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.021	-0.015	17.607	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.776	-0.858	13.474	-0.400	-0.400	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.851	-0.935	11.920	-0.660	-0.660	0.000	0.000	0.000	0.000
202	A	205	ALA	0	-0.011	-0.004	11.477	0.026	0.026	0.000	0.000	0.000	0.000
203	A	206	SER	0	-0.007	-0.032	13.343	0.104	0.104	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.020	-0.009	16.946	0.056	0.056	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.876	0.939	13.474	0.777	0.777	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.823	0.912	16.633	0.098	0.098	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.039	0.009	18.212	0.038	0.038	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.011	0.003	19.961	0.024	0.024	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.913	-0.940	17.299	-0.175	-0.175	0.000	0.000	0.000	0.000
210	A	213	LEU	0	-0.028	-0.011	21.884	0.024	0.024	0.000	0.000	0.000	0.000
211	A	214	TYR	0	-0.042	-0.080	24.680	0.015	0.015	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.018	-0.019	23.937	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	216	PRO	0	-0.043	-0.017	25.596	0.006	0.006	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.024	-0.003	28.691	0.009	0.009	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.076	-0.009	28.357	0.004	0.004	0.000	0.000	0.000	0.000
216	A	219	THR	0	-0.043	-0.034	31.828	0.003	0.003	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.036	-0.012	33.248	0.007	0.007	0.000	0.000	0.000	0.000
218	A	221	GLY	0	0.059	0.051	33.158	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	222	GLN	0	-0.062	-0.043	28.379	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	223	VAL	0	0.018	0.013	24.093	0.005	0.005	0.000	0.000	0.000	0.000
221	A	224	ILE	0	-0.006	-0.003	25.630	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	225	PRO	0	-0.033	-0.008	20.281	0.008	0.008	0.000	0.000	0.000	0.000
223	A	226	MET	0	-0.030	-0.014	21.009	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	227	SER	0	0.067	0.045	20.121	0.004	0.004	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.030	0.005	21.018	0.023	0.023	0.000	0.000	0.000	0.000
226	A	229	THR	0	0.027	0.002	23.316	0.011	0.011	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.006	0.001	24.057	0.016	0.016	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.034	0.021	25.337	0.014	0.014	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.739	-0.848	27.100	-0.122	-0.122	0.000	0.000	0.000	0.000
230	A	233	VAL	0	-0.027	-0.021	28.919	0.013	0.013	0.000	0.000	0.000	0.000
231	A	234	THR	0	-0.039	-0.012	28.647	0.005	0.005	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.827	0.868	31.250	0.097	0.097	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.010	-0.004	33.511	0.007	0.007	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.001	0.000	33.594	0.008	0.008	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.915	-0.955	35.459	-0.119	-0.119	0.000	0.000	0.000	0.000
236	A	239	ASN	0	-0.032	-0.022	37.198	0.010	0.010	0.000	0.000	0.000	0.000
237	A	240	THR	0	0.011	-0.005	38.231	0.006	0.006	0.000	0.000	0.000	0.000
238	A	241	PHE	0	-0.012	0.003	36.407	0.004	0.004	0.000	0.000	0.000	0.000
239	A	242	ARG	1	0.961	0.990	40.363	0.088	0.088	0.000	0.000	0.000	0.000
240	A	243	ASP	-1	-0.783	-0.904	43.018	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	244	LEU	0	0.045	0.015	41.895	0.004	0.004	0.000	0.000	0.000	0.000
242	A	245	GLN	0	-0.049	-0.019	43.926	0.002	0.002	0.000	0.000	0.000	0.000
243	A	246	ILE	0	-0.041	-0.028	46.185	0.003	0.003	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.028	0.025	47.931	0.003	0.003	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.017	-0.013	47.812	0.003	0.003	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.013	-0.010	49.855	0.002	0.002	0.000	0.000	0.000	0.000
247	A	250	ASN	0	0.011	0.010	52.283	0.004	0.004	0.000	0.000	0.000	0.000
248	A	251	GLN	0	0.023	0.011	52.616	0.004	0.004	0.000	0.000	0.000	0.000
249	A	252	LEU	0	-0.046	-0.011	54.116	0.002	0.002	0.000	0.000	0.000	0.000
250	A	253	ALA	0	0.044	0.005	55.904	0.002	0.002	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.004	0.007	56.901	0.002	0.002	0.000	0.000	0.000	0.000
252	A	255	TYR	0	-0.018	-0.021	55.340	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	CYS	0	-0.064	-0.026	59.131	0.001	0.001	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.750	-0.872	61.817	-0.043	-0.043	0.000	0.000	0.000	0.000
255	A	258	ALA	0	-0.064	-0.018	63.245	0.002	0.002	0.000	0.000	0.000	0.000
256	A	259	MET	0	-0.066	-0.031	60.365	0.001	0.001	0.000	0.000	0.000	0.000
257	A	260	GLY	0	0.006	0.008	65.691	0.001	0.001	0.000	0.000	0.000	0.000
258	A	261	ILE	0	-0.023	-0.030	61.669	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	ASN	0	0.063	0.029	63.317	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	263	VAL	0	0.032	-0.003	57.662	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	TYR	0	-0.045	-0.034	57.941	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	265	ASP	-1	-0.812	-0.884	59.433	-0.051	-0.051	0.000	0.000	0.000	0.000
263	A	266	VAL	0	-0.029	-0.004	56.541	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	267	ARG	1	0.863	0.926	51.851	0.065	0.065	0.000	0.000	0.000	0.000
265	A	268	THR	0	-0.015	-0.018	54.897	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	269	GLY	0	0.012	0.016	56.061	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.026	-0.012	51.088	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.915	-0.969	50.778	-0.080	-0.080	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.076	-0.036	51.894	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.024	-0.003	49.068	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.835	0.895	48.045	0.077	0.077	0.000	0.000	0.000	0.000
272	A	275	GLY	0	-0.059	0.003	43.910	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	276	GLU	-1	-0.890	-0.947	38.369	-0.133	-0.133	0.000	0.000	0.000	0.000
274	A	277	GLY	0	0.038	0.012	39.615	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	278	ILE	0	-0.014	0.004	40.190	0.002	0.002	0.000	0.000	0.000	0.000
276	A	279	THR	0	0.047	0.003	43.963	0.003	0.003	0.000	0.000	0.000	0.000
277	A	280	ARG	1	0.881	0.942	44.259	0.093	0.093	0.000	0.000	0.000	0.000
278	A	281	ALA	0	-0.034	-0.019	44.385	0.001	0.001	0.000	0.000	0.000	0.000
279	A	282	VAL	0	0.046	0.029	46.364	0.000	0.000	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.013	0.010	46.217	0.003	0.003	0.000	0.000	0.000	0.000
281	A	284	TRP	0	0.026	-0.002	50.246	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	PRO	0	0.025	0.030	53.010	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	286	GLY	0	-0.008	-0.025	55.185	0.001	0.001	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.025	-0.001	56.838	0.000	0.000	0.000	0.000	0.000	0.000
285	A	288	GLY	0	0.022	0.013	54.452	0.001	0.001	0.000	0.000	0.000	0.000
286	A	289	VAL	0	-0.042	-0.015	47.966	0.000	0.000	0.000	0.000	0.000	0.000
287	A	290	GLY	0	0.061	0.041	50.733	0.002	0.002	0.000	0.000	0.000	0.000
288	A	291	GLY	0	-0.006	-0.006	47.694	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	292	HIS	0	-0.012	-0.007	43.965	0.000	0.000	0.000	0.000	0.000	0.000
290	A	293	CYM	-1	-0.767	-0.853	40.929	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	294	LEU	0	-0.017	-0.013	42.402	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	295	THR	0	-0.009	0.004	44.273	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	296	LYS	1	0.861	0.916	42.662	0.058	0.058	0.000	0.000	0.000	0.000
294	A	297	ASP	-1	-0.733	-0.866	38.578	-0.091	-0.091	0.000	0.000	0.000	0.000
295	A	298	THR	0	0.006	0.001	38.633	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	299	TYR	0	0.006	0.004	39.525	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	300	HIS	0	-0.014	-0.012	36.270	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	301	LEU	0	0.023	0.022	33.648	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	302	GLU	-1	-0.856	-0.912	35.201	-0.100	-0.100	0.000	0.000	0.000	0.000
300	A	303	ARG	1	0.777	0.860	35.816	0.065	0.065	0.000	0.000	0.000	0.000
301	A	304	GLY	0	0.040	0.006	32.787	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	305	VAL	0	-0.046	-0.019	31.572	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	306	LYS	1	0.865	0.921	32.305	0.086	0.086	0.000	0.000	0.000	0.000
304	A	307	ILE	0	-0.037	0.003	29.695	0.006	0.006	0.000	0.000	0.000	0.000
305	A	308	GLY	0	0.003	0.006	27.958	0.003	0.003	0.000	0.000	0.000	0.000
306	A	309	ARG	1	0.945	0.967	25.461	0.130	0.130	0.000	0.000	0.000	0.000
307	A	310	GLY	0	-0.018	-0.028	26.207	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	311	GLU	-1	-0.964	-0.960	28.356	-0.119	-0.119	0.000	0.000	0.000	0.000
309	A	312	LEU	0	-0.046	-0.022	31.081	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.907	-0.941	33.426	-0.123	-0.123	0.000	0.000	0.000	0.000
311	A	314	TYR	0	-0.048	-0.051	35.100	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	315	PRO	0	-0.030	-0.004	38.280	0.004	0.004	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.858	-0.946	41.633	-0.072	-0.072	0.000	0.000	0.000	0.000
314	A	317	GLY	0	-0.043	-0.009	44.091	0.002	0.002	0.000	0.000	0.000	0.000
315	A	318	ALA	0	-0.086	-0.048	42.769	0.001	0.001	0.000	0.000	0.000	0.000
316	A	319	ASP	-1	-0.777	-0.861	44.324	-0.066	-0.066	0.000	0.000	0.000	0.000
317	A	320	SER	0	0.005	-0.019	40.279	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	321	ILE	0	0.051	-0.001	41.305	0.005	0.005	0.000	0.000	0.000	0.000
319	A	322	TYR	0	0.012	0.005	36.082	0.003	0.003	0.000	0.000	0.000	0.000
320	A	323	VAL	0	0.005	0.003	42.418	0.004	0.004	0.000	0.000	0.000	0.000
321	A	324	LEU	0	0.005	0.003	44.724	0.004	0.004	0.000	0.000	0.000	0.000
322	A	325	ALA	0	0.004	-0.003	45.184	0.003	0.003	0.000	0.000	0.000	0.000
323	A	326	ARG	1	0.787	0.877	45.032	0.069	0.069	0.000	0.000	0.000	0.000
324	A	327	LYS	1	0.823	0.914	47.762	0.068	0.068	0.000	0.000	0.000	0.000
325	A	328	VAL	0	-0.003	0.010	50.619	0.003	0.003	0.000	0.000	0.000	0.000
326	A	329	ASN	0	-0.003	-0.027	48.088	0.005	0.005	0.000	0.000	0.000	0.000
327	A	330	ASP	-1	-0.854	-0.906	50.612	-0.054	-0.054	0.000	0.000	0.000	0.000
328	A	331	PHE	0	-0.032	-0.009	53.292	0.003	0.003	0.000	0.000	0.000	0.000
329	A	332	MET	0	-0.024	0.006	54.697	0.003	0.003	0.000	0.000	0.000	0.000
330	A	333	PRO	0	0.020	0.009	56.339	0.002	0.002	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.019	0.002	59.304	0.002	0.002	0.000	0.000	0.000	0.000
332	A	335	HIS	0	-0.063	-0.035	60.084	0.002	0.002	0.000	0.000	0.000	0.000
333	A	336	MET	0	-0.021	0.004	60.824	0.001	0.001	0.000	0.000	0.000	0.000
334	A	337	TYR	0	0.027	-0.010	63.305	0.002	0.002	0.000	0.000	0.000	0.000
335	A	338	ASN	0	0.016	-0.008	63.836	0.002	0.002	0.000	0.000	0.000	0.000
336	A	339	LEU	0	-0.017	0.020	64.038	0.001	0.001	0.000	0.000	0.000	0.000
337	A	340	THR	0	0.003	-0.002	67.466	0.001	0.001	0.000	0.000	0.000	0.000
338	A	341	VAL	0	0.020	0.004	69.514	0.001	0.001	0.000	0.000	0.000	0.000
339	A	342	ALA	0	-0.034	-0.015	70.258	0.001	0.001	0.000	0.000	0.000	0.000
340	A	343	ALA	0	-0.019	-0.024	71.637	0.001	0.001	0.000	0.000	0.000	0.000
341	A	344	LEU	0	-0.007	-0.008	73.403	0.001	0.001	0.000	0.000	0.000	0.000
342	A	345	GLU	-1	-0.947	-0.966	74.348	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	346	ARG	1	0.883	0.961	74.857	0.031	0.031	0.000	0.000	0.000	0.000
344	A	347	LEU	0	-0.072	-0.039	78.173	0.001	0.001	0.000	0.000	0.000	0.000
345	A	348	GLY	0	-0.028	-0.005	80.194	0.001	0.001	0.000	0.000	0.000	0.000
346	A	349	LYS	1	0.811	0.901	78.621	0.025	0.025	0.000	0.000	0.000	0.000
347	A	350	LYS	1	0.969	0.967	76.498	0.025	0.025	0.000	0.000	0.000	0.000
348	A	351	MET	0	0.015	0.016	70.042	0.001	0.001	0.000	0.000	0.000	0.000
349	A	352	ASP	-1	-0.877	-0.942	74.398	-0.022	-0.022	0.000	0.000	0.000	0.000
350	A	353	GLY	0	-0.006	0.005	76.511	0.000	0.000	0.000	0.000	0.000	0.000
351	A	354	SER	0	-0.086	-0.031	75.697	0.000	0.000	0.000	0.000	0.000	0.000
352	A	355	LYS	1	0.813	0.896	74.705	0.023	0.023	0.000	0.000	0.000	0.000
353	A	356	VAL	0	-0.023	-0.016	69.126	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	357	ALA	0	-0.008	0.002	70.980	0.000	0.000	0.000	0.000	0.000	0.000
355	A	358	MET	0	-0.033	-0.007	65.343	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	359	LEU	0	0.008	0.004	66.332	0.001	0.001	0.000	0.000	0.000	0.000
357	A	360	GLY	0	0.030	0.005	62.354	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	361	TRP	0	-0.026	-0.025	59.350	0.000	0.000	0.000	0.000	0.000	0.000
359	A	362	ALA	0	0.045	0.016	56.468	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	363	PHE	0	0.005	-0.016	50.127	0.000	0.000	0.000	0.000	0.000	0.000
361	A	364	ILE	0	-0.072	-0.027	51.060	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	365	LYS	1	0.898	0.949	54.466	0.047	0.047	0.000	0.000	0.000	0.000
363	A	366	ASP	-1	-0.754	-0.840	56.333	-0.041	-0.041	0.000	0.000	0.000	0.000
364	A	367	SER	0	-0.029	0.002	53.208	0.001	0.001	0.000	0.000	0.000	0.000
365	A	368	ASP	-1	-0.891	-0.956	54.394	-0.037	-0.037	0.000	0.000	0.000	0.000
366	A	369	ASP	-1	-0.867	-0.928	51.032	-0.047	-0.047	0.000	0.000	0.000	0.000
367	A	370	ALA	0	0.031	0.003	54.371	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	371	ARG	1	0.827	0.905	48.603	0.046	0.046	0.000	0.000	0.000	0.000
369	A	372	ASN	0	0.006	-0.010	48.634	0.000	0.000	0.000	0.000	0.000	0.000
370	A	373	THR	0	0.062	0.039	52.530	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	374	PRO	0	0.004	0.016	53.773	0.001	0.001	0.000	0.000	0.000	0.000
372	A	375	SER	0	0.006	-0.018	56.302	0.000	0.000	0.000	0.000	0.000	0.000
373	A	376	GLU	-1	-0.857	-0.896	57.573	-0.032	-0.032	0.000	0.000	0.000	0.000
374	A	377	PRO	0	0.025	0.015	56.567	0.001	0.001	0.000	0.000	0.000	0.000
375	A	378	TYR	0	0.013	0.004	59.762	0.001	0.001	0.000	0.000	0.000	0.000
376	A	379	ARG	1	0.977	0.960	62.382	0.029	0.029	0.000	0.000	0.000	0.000
377	A	380	ASP	-1	-0.878	-0.941	62.119	-0.029	-0.029	0.000	0.000	0.000	0.000
378	A	381	LEU	0	-0.075	-0.030	62.064	0.001	0.001	0.000	0.000	0.000	0.000
379	A	382	CYS	0	-0.053	-0.030	65.580	0.001	0.001	0.000	0.000	0.000	0.000
380	A	383	LEU	0	0.004	0.007	66.752	0.001	0.001	0.000	0.000	0.000	0.000
381	A	384	LYS	1	0.901	0.958	65.842	0.030	0.030	0.000	0.000	0.000	0.000
382	A	385	ALA	0	-0.055	-0.026	69.613	0.001	0.001	0.000	0.000	0.000	0.000
383	A	386	GLY	0	0.056	0.043	71.698	0.000	0.000	0.000	0.000	0.000	0.000
384	A	387	ALA	0	-0.034	0.012	71.972	0.001	0.001	0.000	0.000	0.000	0.000
385	A	388	SER	0	-0.022	-0.012	72.868	0.000	0.000	0.000	0.000	0.000	0.000
386	A	389	VAL	0	0.008	-0.018	67.751	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	390	MET	0	-0.015	0.010	70.690	0.001	0.001	0.000	0.000	0.000	0.000
388	A	391	VAL	0	0.038	0.016	64.204	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	392	HIS	0	0.010	0.017	66.836	0.000	0.000	0.000	0.000	0.000	0.000
390	A	393	ASP	-1	-0.705	-0.850	61.175	-0.037	-0.037	0.000	0.000	0.000	0.000
391	A	394	PRO	0	-0.069	-0.015	62.890	0.001	0.001	0.000	0.000	0.000	0.000
392	A	395	TYR	0	-0.078	-0.056	59.458	0.001	0.001	0.000	0.000	0.000	0.000
393	A	396	VAL	0	-0.039	-0.007	58.207	0.000	0.000	0.000	0.000	0.000	0.000
394	A	397	VAL	0	0.022	0.017	60.517	0.001	0.001	0.000	0.000	0.000	0.000
395	A	398	ASN	0	-0.070	-0.042	60.455	0.000	0.000	0.000	0.000	0.000	0.000
396	A	399	TYR	0	-0.016	-0.025	56.474	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	400	PRO	0	-0.030	-0.030	57.269	0.002	0.002	0.000	0.000	0.000	0.000
398	A	401	GLY	0	-0.011	-0.002	60.619	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	402	VAL	0	-0.038	-0.018	62.086	0.000	0.000	0.000	0.000	0.000	0.000
400	A	403	GLU	-1	-0.956	-0.966	64.464	-0.021	-0.021	0.000	0.000	0.000	0.000
401	A	404	ILE	0	-0.039	-0.017	62.756	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	405	SER	0	-0.034	-0.028	66.322	0.001	0.001	0.000	0.000	0.000	0.000
403	A	406	ASP	-1	-0.829	-0.920	67.779	-0.024	-0.024	0.000	0.000	0.000	0.000
404	A	407	ASN	0	-0.044	-0.025	68.922	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	408	LEU	0	0.030	0.007	69.872	0.000	0.000	0.000	0.000	0.000	0.000
406	A	409	GLU	-1	-0.824	-0.919	72.115	-0.021	-0.021	0.000	0.000	0.000	0.000
407	A	410	GLU	-1	-0.838	-0.898	73.693	-0.021	-0.021	0.000	0.000	0.000	0.000
408	A	411	VAL	0	-0.005	-0.004	69.985	0.000	0.000	0.000	0.000	0.000	0.000
409	A	412	VAL	0	-0.015	-0.021	72.459	0.000	0.000	0.000	0.000	0.000	0.000
410	A	413	ARG	1	0.861	0.928	74.819	0.020	0.020	0.000	0.000	0.000	0.000
411	A	414	ASN	0	-0.043	-0.022	78.249	0.000	0.000	0.000	0.000	0.000	0.000
412	A	415	ALA	0	-0.031	0.004	74.677	0.000	0.000	0.000	0.000	0.000	0.000
413	A	416	ASP	-1	-0.804	-0.887	76.486	-0.023	-0.023	0.000	0.000	0.000	0.000
414	A	417	ALA	0	0.005	-0.002	71.780	0.000	0.000	0.000	0.000	0.000	0.000
415	A	418	ILE	0	-0.033	-0.015	70.122	0.000	0.000	0.000	0.000	0.000	0.000
416	A	419	VAL	0	0.021	0.013	65.318	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	420	VAL	0	-0.011	0.007	63.388	0.000	0.000	0.000	0.000	0.000	0.000
418	A	421	LEU	0	0.027	0.008	60.496	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	422	ALA	0	0.002	0.031	58.804	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	423	GLY	0	0.027	-0.006	58.534	0.001	0.001	0.000	0.000	0.000	0.000
421	A	424	HIS	0	-0.036	-0.023	58.466	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	425	SER	0	-0.029	-0.062	61.102	0.000	0.000	0.000	0.000	0.000	0.000
423	A	426	ALA	0	-0.024	-0.006	63.349	0.001	0.001	0.000	0.000	0.000	0.000
424	A	427	TYR	0	-0.032	-0.054	63.178	0.001	0.001	0.000	0.000	0.000	0.000
425	A	428	SER	0	-0.017	0.006	64.016	0.000	0.000	0.000	0.000	0.000	0.000
426	A	429	SER	0	-0.051	-0.018	66.118	0.000	0.000	0.000	0.000	0.000	0.000
427	A	430	LEU	0	-0.057	-0.015	69.127	0.002	0.002	0.000	0.000	0.000	0.000
428	A	431	LYS	1	1.005	1.007	71.159	0.026	0.026	0.000	0.000	0.000	0.000
429	A	432	ALA	0	0.051	0.019	74.371	0.001	0.001	0.000	0.000	0.000	0.000
430	A	433	ASP	-1	-0.855	-0.930	76.246	-0.023	-0.023	0.000	0.000	0.000	0.000
431	A	434	TRP	0	0.000	-0.003	73.938	0.001	0.001	0.000	0.000	0.000	0.000
432	A	435	ALA	0	0.099	0.049	74.524	0.001	0.001	0.000	0.000	0.000	0.000
433	A	436	LYS	1	0.817	0.931	76.613	0.025	0.025	0.000	0.000	0.000	0.000
434	A	437	LYS	1	0.781	0.872	79.562	0.023	0.023	0.000	0.000	0.000	0.000
435	A	438	VAL	0	-0.006	0.013	77.405	0.001	0.001	0.000	0.000	0.000	0.000
436	A	439	SER	0	-0.015	-0.008	77.253	0.000	0.000	0.000	0.000	0.000	0.000
437	A	440	ALA	0	0.009	0.008	79.085	0.001	0.001	0.000	0.000	0.000	0.000
438	A	441	LYS	1	0.851	0.920	79.444	0.022	0.022	0.000	0.000	0.000	0.000
439	A	442	ALA	0	-0.028	-0.005	82.883	0.000	0.000	0.000	0.000	0.000	0.000
440	A	443	ASN	0	-0.022	-0.036	80.531	0.000	0.000	0.000	0.000	0.000	0.000
441	A	444	PRO	0	-0.002	0.018	77.077	0.000	0.000	0.000	0.000	0.000	0.000
442	A	445	VAL	0	0.032	0.027	72.754	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	446	ILE	0	-0.025	-0.004	69.648	0.000	0.000	0.000	0.000	0.000	0.000
444	A	447	ILE	0	-0.007	-0.012	65.838	0.000	0.000	0.000	0.000	0.000	0.000
445	A	448	ASP	-1	-0.780	-0.902	63.810	-0.042	-0.042	0.000	0.000	0.000	0.000
446	A	449	GLY	0	0.050	0.003	61.431	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	450	ARG	1	0.763	0.857	54.540	0.048	0.048	0.000	0.000	0.000	0.000
448	A	451	ASN	0	-0.021	0.012	60.227	0.000	0.000	0.000	0.000	0.000	0.000
449	A	452	VAL	0	-0.016	-0.018	61.817	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	453	ILE	0	-0.035	-0.006	64.101	0.001	0.001	0.000	0.000	0.000	0.000
451	A	454	GLU	-1	-0.820	-0.906	67.454	-0.037	-0.037	0.000	0.000	0.000	0.000
452	A	455	PRO	0	-0.011	-0.008	68.147	0.001	0.001	0.000	0.000	0.000	0.000
453	A	456	ASP	-1	-0.838	-0.915	71.151	-0.034	-0.034	0.000	0.000	0.000	0.000
454	A	457	GLU	-1	-0.912	-0.944	73.497	-0.030	-0.030	0.000	0.000	0.000	0.000
455	A	458	PHE	0	-0.011	-0.028	72.186	0.001	0.001	0.000	0.000	0.000	0.000
456	A	459	ILE	0	0.014	0.008	72.943	0.001	0.001	0.000	0.000	0.000	0.000
457	A	460	GLY	0	-0.012	0.004	76.672	0.001	0.001	0.000	0.000	0.000	0.000
458	A	461	LYS	1	0.820	0.915	78.709	0.026	0.026	0.000	0.000	0.000	0.000
459	A	462	GLY	0	-0.026	-0.026	80.328	0.001	0.001	0.000	0.000	0.000	0.000
460	A	463	PHE	0	-0.008	-0.002	75.163	0.000	0.000	0.000	0.000	0.000	0.000
461	A	464	VAL	0	-0.025	-0.016	74.414	0.000	0.000	0.000	0.000	0.000	0.000
462	A	465	TYR	0	0.040	0.003	66.742	0.000	0.000	0.000	0.000	0.000	0.000
463	A	466	LYS	1	0.865	0.925	67.789	0.035	0.035	0.000	0.000	0.000	0.000
464	A	467	GLY	0	0.015	0.016	65.217	0.001	0.001	0.000	0.000	0.000	0.000
465	A	468	ILE	0	0.000	-0.006	58.545	0.000	0.000	0.000	0.000	0.000	0.000
466	A	469	GLY	0	-0.031	-0.021	60.877	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	470	ARG	1	0.816	0.876	61.819	0.043	0.043	0.000	0.000	0.000	0.000
468	A	471	GLU	-1	-0.812	-0.789	65.137	-0.043	-0.043	0.000	0.000	0.000	0.000
469	A	472	GLY	0	0.013	-0.046	66.664	0.000	0.000	0.000	0.000	0.000	0.000
470	A	473	HIS	0	-0.002	-0.025	68.811	0.000	0.000	0.000	0.000	0.000	0.000
471	A	474	HIS	0	0.047	0.045	65.561	0.002	0.002	0.000	0.000	0.000	0.000
472	A	475	HIS	0	-0.066	-0.035	70.775	0.000	0.000	0.000	0.000	0.000	0.000
473	A	476	HIS	0	-0.013	0.021	73.538	0.000	0.000	0.000	0.000	0.000	0.000
474	A	477	HIS	0	0.015	0.006	75.646	0.001	0.001	0.000	0.000	0.000	0.000
475	A	478	HIS	0	0.028	0.027	78.626	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)