FMO DATABASE

FMODB ID: G6N41

Calculation Name: 3HOL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HOL

Chain ID: A

ChEMBL ID:

UniProt ID: Q44124

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	504
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9326365.801801
FMO2-HF: Nuclear repulsion	9133515.611634
FMO2-HF: Total energy	-192850.190167
FMO2-MP2: Total energy	-193419.323484

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:24:GLH)

Summations of interaction energy for fragment #1(A:24:GLH)

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.
-8.265	-17.33	15.419	0.786	-7.138	-0.029

Interaction energy analysis for fragmet #1(A:24:GLH)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.002

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	26	TYR	0	-0.057	-0.065	2.703	7.850	2.953	1.784	5.864	-2.751	-0.004
4	A	27	LYS	1	0.856	0.926	3.514	-0.656	0.082	0.051	-0.181	-0.608	-0.001
5	A	28	ASP	-1	-0.708	-0.837	5.406	-0.457	-0.457	0.000	0.000	0.000	0.000
6	A	29	VAL	0	-0.058	-0.026	9.200	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	30	GLU	-1	-0.851	-0.904	9.504	-0.760	-0.760	0.000	0.000	0.000	0.000
8	A	31	THR	0	-0.025	-0.025	12.723	0.070	0.070	0.000	0.000	0.000	0.000
9	A	32	ALA	0	-0.016	0.002	16.522	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	33	LYS	1	0.954	0.973	19.821	0.186	0.186	0.000	0.000	0.000	0.000
11	A	34	LYS	1	0.800	0.888	20.820	0.175	0.175	0.000	0.000	0.000	0.000
12	A	35	GLU	-1	-0.967	-0.989	24.099	-0.121	-0.121	0.000	0.000	0.000	0.000
13	A	36	LYS	1	0.817	0.900	23.714	0.188	0.188	0.000	0.000	0.000	0.000
14	A	37	GLU	-1	-0.803	-0.870	28.612	-0.096	-0.096	0.000	0.000	0.000	0.000
15	A	38	GLN	0	-0.049	-0.032	32.307	0.002	0.002	0.000	0.000	0.000	0.000
16	A	39	LEU	0	0.004	0.017	35.660	0.004	0.004	0.000	0.000	0.000	0.000
17	A	40	GLY	0	0.048	0.019	38.484	0.001	0.001	0.000	0.000	0.000	0.000
18	A	41	GLU	-1	-0.857	-0.931	41.969	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	42	LEU	0	-0.008	0.001	44.546	0.000	0.000	0.000	0.000	0.000	0.000
20	A	43	MET	0	-0.036	-0.018	41.607	0.002	0.002	0.000	0.000	0.000	0.000
21	A	44	GLU	-1	-0.751	-0.850	36.979	-0.091	-0.091	0.000	0.000	0.000	0.000
22	A	45	PRO	0	0.007	0.044	37.867	0.004	0.004	0.000	0.000	0.000	0.000
23	A	46	ALA	0	-0.016	-0.011	40.722	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	47	LEU	0	0.001	0.001	42.015	0.001	0.001	0.000	0.000	0.000	0.000
25	A	48	GLY	0	0.029	0.015	44.452	0.002	0.002	0.000	0.000	0.000	0.000
26	A	49	TYR	0	-0.057	-0.032	43.560	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	50	VAL	0	0.006	-0.004	49.644	0.002	0.002	0.000	0.000	0.000	0.000
28	A	51	VAL	0	-0.009	0.013	53.090	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	52	LYS	1	0.922	0.949	55.754	0.038	0.038	0.000	0.000	0.000	0.000
30	A	53	VAL	0	-0.018	-0.015	59.112	0.000	0.000	0.000	0.000	0.000	0.000
31	A	54	PRO	0	-0.035	-0.006	60.621	0.001	0.001	0.000	0.000	0.000	0.000
32	A	55	VAL	0	0.005	-0.009	63.091	0.001	0.001	0.000	0.000	0.000	0.000
33	A	56	SER	0	-0.017	0.004	65.901	0.000	0.000	0.000	0.000	0.000	0.000
34	A	57	SER	0	-0.028	-0.034	68.232	0.001	0.001	0.000	0.000	0.000	0.000
35	A	58	PHE	0	0.006	-0.016	71.217	0.000	0.000	0.000	0.000	0.000	0.000
36	A	59	GLU	-1	-0.825	-0.898	69.893	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	60	ASN	0	-0.032	-0.019	66.033	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	61	LYS	1	0.919	0.969	68.010	0.022	0.022	0.000	0.000	0.000	0.000
39	A	62	LYS	1	0.847	0.898	61.764	0.032	0.032	0.000	0.000	0.000	0.000
40	A	63	VAL	0	0.008	0.014	62.084	0.000	0.000	0.000	0.000	0.000	0.000
41	A	64	ASP	-1	-0.807	-0.884	58.881	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	65	ILE	0	-0.030	-0.017	54.892	0.000	0.000	0.000	0.000	0.000	0.000
43	A	66	SER	0	-0.043	-0.042	54.769	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	67	ASP	-1	-0.826	-0.888	53.544	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	68	ILE	0	-0.036	-0.010	50.144	0.000	0.000	0.000	0.000	0.000	0.000
46	A	69	GLU	-1	-0.846	-0.886	50.044	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	70	VAL	0	-0.014	-0.018	44.224	0.000	0.000	0.000	0.000	0.000	0.000
48	A	71	ILE	0	-0.051	-0.018	47.458	0.001	0.001	0.000	0.000	0.000	0.000
49	A	72	THR	0	0.013	0.001	44.164	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	73	ASN	0	0.000	-0.008	45.459	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	74	GLY	0	0.083	0.025	46.864	0.002	0.002	0.000	0.000	0.000	0.000
52	A	75	ASN	0	-0.011	-0.009	47.799	0.001	0.001	0.000	0.000	0.000	0.000
53	A	76	LEU	0	-0.013	0.010	50.370	0.001	0.001	0.000	0.000	0.000	0.000
54	A	77	ASP	-1	-0.845	-0.901	53.310	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.820	-0.870	53.317	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	79	VAL	0	-0.044	-0.027	54.649	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	80	PRO	0	0.019	-0.003	53.673	0.000	0.000	0.000	0.000	0.000	0.000
58	A	81	TYR	0	-0.037	-0.038	54.937	0.002	0.002	0.000	0.000	0.000	0.000
59	A	82	LYS	1	0.929	0.980	58.886	0.032	0.032	0.000	0.000	0.000	0.000
60	A	83	ALA	0	0.016	0.014	60.451	0.001	0.001	0.000	0.000	0.000	0.000
61	A	84	ASN	0	-0.022	-0.008	61.227	0.001	0.001	0.000	0.000	0.000	0.000
62	A	85	SER	0	0.015	-0.013	63.842	0.001	0.001	0.000	0.000	0.000	0.000
63	A	86	SER	0	-0.070	-0.044	65.835	0.001	0.001	0.000	0.000	0.000	0.000
64	A	87	LYS	1	0.912	0.950	66.221	0.029	0.029	0.000	0.000	0.000	0.000
65	A	88	TYR	0	-0.100	-0.052	63.959	0.000	0.000	0.000	0.000	0.000	0.000
66	A	89	ASN	0	-0.040	-0.037	70.449	0.001	0.001	0.000	0.000	0.000	0.000
67	A	90	TYR	0	-0.010	0.010	71.580	0.001	0.001	0.000	0.000	0.000	0.000
68	A	91	PRO	0	-0.040	-0.027	68.191	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	92	ASP	-1	-0.819	-0.881	67.423	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	93	ILE	0	-0.037	-0.036	61.825	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	94	LYS	1	0.807	0.920	58.620	0.035	0.035	0.000	0.000	0.000	0.000
72	A	95	THR	0	0.025	0.005	61.568	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	96	LYS	1	0.852	0.910	55.624	0.037	0.037	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.822	-0.893	57.932	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	98	SER	0	-0.023	-0.023	57.774	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	99	SER	0	-0.059	-0.035	57.062	0.000	0.000	0.000	0.000	0.000	0.000
77	A	100	LEU	0	-0.054	-0.012	53.218	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	101	GLN	0	-0.009	-0.010	50.039	0.002	0.002	0.000	0.000	0.000	0.000
79	A	102	TYR	0	-0.068	-0.050	46.507	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	103	VAL	0	-0.019	-0.004	48.141	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.863	0.913	50.561	0.039	0.039	0.000	0.000	0.000	0.000
82	A	105	SER	0	-0.010	-0.018	52.972	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	106	GLY	0	0.008	0.003	55.194	0.001	0.001	0.000	0.000	0.000	0.000
84	A	107	TYR	0	-0.058	-0.034	58.245	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	108	VAL	0	-0.019	-0.014	60.150	0.000	0.000	0.000	0.000	0.000	0.000
86	A	109	ILE	0	-0.006	-0.008	62.477	0.000	0.000	0.000	0.000	0.000	0.000
87	A	110	ASP	-1	-0.724	-0.842	65.681	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	111	GLY	0	-0.008	-0.011	69.287	0.000	0.000	0.000	0.000	0.000	0.000
89	A	112	GLU	-1	-0.943	-0.979	71.611	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	113	HIS	0	-0.118	-0.051	69.618	0.001	0.001	0.000	0.000	0.000	0.000
91	A	114	SER	0	0.019	0.000	72.702	0.001	0.001	0.000	0.000	0.000	0.000
92	A	115	GLY	0	0.022	0.012	73.717	0.000	0.000	0.000	0.000	0.000	0.000
93	A	116	SER	0	-0.001	-0.013	71.387	0.000	0.000	0.000	0.000	0.000	0.000
94	A	117	ASN	0	0.025	0.029	69.548	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.728	-0.812	63.053	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	119	LYS	1	0.822	0.902	65.833	0.028	0.028	0.000	0.000	0.000	0.000
97	A	120	GLY	0	0.049	0.016	63.548	0.000	0.000	0.000	0.000	0.000	0.000
98	A	121	TYR	0	-0.056	-0.045	57.705	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	122	VAL	0	0.000	-0.004	57.073	0.001	0.001	0.000	0.000	0.000	0.000
100	A	123	TYR	0	-0.016	-0.014	53.828	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	124	TYR	0	0.001	-0.019	46.127	0.001	0.001	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.793	0.880	48.879	0.045	0.045	0.000	0.000	0.000	0.000
103	A	126	GLY	0	0.065	0.033	47.429	0.002	0.002	0.000	0.000	0.000	0.000
104	A	127	ASN	0	-0.089	-0.051	44.740	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	128	SER	0	0.065	0.020	41.800	0.000	0.000	0.000	0.000	0.000	0.000
106	A	129	PRO	0	-0.025	-0.007	39.083	0.002	0.002	0.000	0.000	0.000	0.000
107	A	130	ALA	0	-0.015	0.016	39.204	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	131	LYS	1	0.797	0.887	33.852	0.082	0.082	0.000	0.000	0.000	0.000
109	A	132	GLU	-1	-0.799	-0.882	34.682	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	133	LEU	0	-0.011	-0.001	36.988	0.002	0.002	0.000	0.000	0.000	0.000
111	A	134	PRO	0	0.044	0.017	38.760	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	135	VAL	0	-0.057	-0.018	36.965	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	136	ASN	0	-0.033	-0.032	39.088	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	137	GLN	0	0.024	0.024	41.795	0.001	0.001	0.000	0.000	0.000	0.000
115	A	138	LEU	0	0.004	0.009	45.365	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	139	LEU	0	-0.017	-0.009	45.653	0.002	0.002	0.000	0.000	0.000	0.000
117	A	140	THR	0	0.012	0.011	48.959	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	141	TYR	0	-0.028	-0.035	45.748	0.000	0.000	0.000	0.000	0.000	0.000
119	A	142	THR	0	-0.001	-0.010	52.166	0.001	0.001	0.000	0.000	0.000	0.000
120	A	143	GLY	0	0.033	0.013	55.403	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	144	SER	0	-0.026	0.009	56.913	0.001	0.001	0.000	0.000	0.000	0.000
122	A	145	TRP	0	-0.043	-0.026	56.574	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	146	ASP	-1	-0.741	-0.832	57.774	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	147	PHE	0	0.002	-0.012	58.157	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	148	THR	0	0.025	0.004	59.184	0.001	0.001	0.000	0.000	0.000	0.000
126	A	149	SER	0	-0.041	-0.016	60.404	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	150	ASN	0	0.042	0.017	61.397	0.000	0.000	0.000	0.000	0.000	0.000
128	A	151	ALA	0	-0.011	0.028	62.861	0.001	0.001	0.000	0.000	0.000	0.000
129	A	152	ASN	0	-0.001	-0.032	66.038	0.000	0.000	0.000	0.000	0.000	0.000
130	A	153	LEU	0	-0.010	-0.006	68.208	0.001	0.001	0.000	0.000	0.000	0.000
131	A	154	ASN	0	-0.073	-0.033	68.930	0.001	0.001	0.000	0.000	0.000	0.000
132	A	155	ASN	0	0.018	-0.012	72.224	0.000	0.000	0.000	0.000	0.000	0.000
133	A	156	GLU	-1	-0.828	-0.886	71.637	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	157	GLU	-1	-0.771	-0.822	66.952	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	158	GLY	0	-0.006	-0.006	70.741	0.000	0.000	0.000	0.000	0.000	0.000
136	A	159	ARG	1	0.793	0.896	64.895	0.028	0.028	0.000	0.000	0.000	0.000
137	A	160	PRO	0	0.040	0.025	72.329	0.001	0.001	0.000	0.000	0.000	0.000
138	A	161	ASN	0	0.007	0.005	75.255	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	162	TYR	0	0.006	-0.017	77.997	0.000	0.000	0.000	0.000	0.000	0.000
140	A	163	LEU	0	0.090	0.042	74.001	0.000	0.000	0.000	0.000	0.000	0.000
141	A	164	ASN	0	0.030	0.013	77.010	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	165	ASP	-1	-0.818	-0.891	78.246	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	166	ASP	-1	-0.824	-0.879	73.566	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	167	TYR	0	0.048	0.019	69.136	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	168	TYR	0	0.010	0.006	71.752	0.001	0.001	0.000	0.000	0.000	0.000
146	A	169	THR	0	0.033	0.029	71.957	0.001	0.001	0.000	0.000	0.000	0.000
147	A	170	LYS	1	0.922	0.952	75.269	0.020	0.020	0.000	0.000	0.000	0.000
148	A	171	PHE	0	-0.040	-0.031	74.901	0.000	0.000	0.000	0.000	0.000	0.000
149	A	172	ILE	0	0.026	0.033	70.316	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	173	GLY	0	0.106	0.050	68.209	0.000	0.000	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.821	0.933	68.603	0.022	0.022	0.000	0.000	0.000	0.000
152	A	175	ARG	1	0.920	0.948	69.735	0.024	0.024	0.000	0.000	0.000	0.000
153	A	176	VAL	0	0.002	0.000	67.597	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	177	GLY	0	-0.013	0.016	64.736	0.000	0.000	0.000	0.000	0.000	0.000
155	A	178	LEU	0	-0.039	-0.019	65.781	0.000	0.000	0.000	0.000	0.000	0.000
156	A	179	VAL	0	0.026	0.008	62.728	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	180	SER	0	-0.047	-0.052	62.243	0.001	0.001	0.000	0.000	0.000	0.000
158	A	181	GLY	0	0.032	0.008	64.655	0.001	0.001	0.000	0.000	0.000	0.000
159	A	182	ASP	-1	-0.830	-0.900	66.583	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	183	ALA	0	-0.031	-0.017	68.571	0.001	0.001	0.000	0.000	0.000	0.000
161	A	184	LYS	1	0.854	0.918	70.325	0.021	0.021	0.000	0.000	0.000	0.000
162	A	185	PRO	0	0.031	0.009	70.546	0.000	0.000	0.000	0.000	0.000	0.000
163	A	186	ALA	0	0.006	0.012	71.993	0.000	0.000	0.000	0.000	0.000	0.000
164	A	187	LYS	1	0.776	0.861	73.704	0.021	0.021	0.000	0.000	0.000	0.000
165	A	188	HIS	1	0.768	0.858	68.585	0.024	0.024	0.000	0.000	0.000	0.000
166	A	189	LYS	1	0.938	0.957	64.554	0.028	0.028	0.000	0.000	0.000	0.000
167	A	190	TYR	0	0.011	0.015	61.954	0.000	0.000	0.000	0.000	0.000	0.000
168	A	191	THR	0	-0.021	-0.019	60.708	0.000	0.000	0.000	0.000	0.000	0.000
169	A	192	SER	0	-0.065	-0.042	55.696	0.000	0.000	0.000	0.000	0.000	0.000
170	A	193	GLN	0	-0.011	-0.013	55.423	0.001	0.001	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.012	-0.008	50.353	0.000	0.000	0.000	0.000	0.000	0.000
172	A	195	GLU	-1	-0.892	-0.921	49.731	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	196	VAL	0	0.006	0.000	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	197	ASP	-1	-0.744	-0.836	43.288	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	198	PHE	0	0.060	0.006	40.416	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	199	ALA	0	-0.020	0.006	39.185	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	200	THR	0	-0.095	-0.089	38.509	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	201	LYS	1	0.851	0.928	34.862	0.068	0.068	0.000	0.000	0.000	0.000
179	A	202	LYS	1	0.835	0.904	40.063	0.057	0.057	0.000	0.000	0.000	0.000
180	A	203	MET	0	-0.008	0.007	43.436	0.001	0.001	0.000	0.000	0.000	0.000
181	A	204	THR	0	-0.034	-0.031	46.654	0.001	0.001	0.000	0.000	0.000	0.000
182	A	205	GLY	0	0.085	0.022	50.349	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	206	LYS	1	0.882	0.945	53.378	0.032	0.032	0.000	0.000	0.000	0.000
184	A	207	LEU	0	0.037	0.034	54.751	0.000	0.000	0.000	0.000	0.000	0.000
185	A	208	SER	0	0.035	0.007	58.438	0.000	0.000	0.000	0.000	0.000	0.000
186	A	209	ASP	-1	-0.751	-0.850	62.192	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	210	LYS	1	0.812	0.900	65.536	0.024	0.024	0.000	0.000	0.000	0.000
188	A	211	GLU	-1	-0.905	-0.941	66.053	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	212	LYS	1	0.844	0.922	65.955	0.025	0.025	0.000	0.000	0.000	0.000
190	A	213	THR	0	-0.019	-0.020	59.984	0.000	0.000	0.000	0.000	0.000	0.000
191	A	214	ILE	0	-0.054	-0.025	61.576	0.001	0.001	0.000	0.000	0.000	0.000
192	A	215	TYR	0	0.010	0.002	56.505	0.000	0.000	0.000	0.000	0.000	0.000
193	A	216	THR	0	0.003	0.014	55.159	0.000	0.000	0.000	0.000	0.000	0.000
194	A	217	VAL	0	-0.009	-0.008	51.072	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	218	ASN	0	-0.058	-0.029	48.075	0.002	0.002	0.000	0.000	0.000	0.000
196	A	219	ALA	0	-0.015	-0.007	44.509	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	220	ASP	-1	-0.769	-0.849	39.721	-0.060	-0.060	0.000	0.000	0.000	0.000
198	A	221	ILE	0	-0.024	-0.014	38.630	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	222	ARG	1	0.832	0.880	31.239	0.100	0.100	0.000	0.000	0.000	0.000
200	A	223	GLY	0	0.024	0.017	34.171	0.000	0.000	0.000	0.000	0.000	0.000
201	A	224	ASN	0	-0.066	-0.049	35.016	0.005	0.005	0.000	0.000	0.000	0.000
202	A	225	ARG	1	0.833	0.902	38.216	0.071	0.071	0.000	0.000	0.000	0.000
203	A	226	PHE	0	0.013	0.009	39.775	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	227	THR	0	-0.013	-0.007	40.840	0.000	0.000	0.000	0.000	0.000	0.000
205	A	228	GLY	0	0.003	-0.010	43.245	0.000	0.000	0.000	0.000	0.000	0.000
206	A	229	ALA	0	-0.029	-0.006	45.831	0.000	0.000	0.000	0.000	0.000	0.000
207	A	230	ALA	0	0.015	0.006	49.497	0.000	0.000	0.000	0.000	0.000	0.000
208	A	231	THR	0	-0.022	-0.005	53.135	0.000	0.000	0.000	0.000	0.000	0.000
209	A	232	ALA	0	0.028	0.007	55.647	0.001	0.001	0.000	0.000	0.000	0.000
210	A	233	SER	0	-0.069	-0.048	59.205	0.001	0.001	0.000	0.000	0.000	0.000
211	A	234	ASP	-1	-0.795	-0.879	61.293	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	235	LYS	1	0.836	0.906	58.554	0.032	0.032	0.000	0.000	0.000	0.000
213	A	236	ASN	0	-0.051	-0.022	63.699	0.000	0.000	0.000	0.000	0.000	0.000
214	A	237	LYS	1	0.914	0.945	64.530	0.028	0.028	0.000	0.000	0.000	0.000
215	A	238	GLY	0	0.023	0.024	67.730	0.000	0.000	0.000	0.000	0.000	0.000
216	A	239	LYS	1	0.806	0.866	71.549	0.022	0.022	0.000	0.000	0.000	0.000
217	A	240	GLY	0	0.015	0.019	74.160	0.000	0.000	0.000	0.000	0.000	0.000
218	A	241	GLU	-1	-0.956	-1.000	74.931	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	242	SER	0	-0.021	-0.008	73.502	0.000	0.000	0.000	0.000	0.000	0.000
220	A	243	TYR	0	-0.065	-0.048	67.019	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	244	ASN	0	-0.001	-0.007	65.294	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	245	PHE	0	0.000	-0.027	64.920	0.000	0.000	0.000	0.000	0.000	0.000
223	A	246	PHE	0	0.009	0.008	61.763	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	247	SER	0	-0.019	0.002	61.621	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	248	ALA	0	-0.019	0.004	58.577	0.000	0.000	0.000	0.000	0.000	0.000
226	A	249	ASP	-1	-0.756	-0.870	54.782	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	250	SER	0	-0.041	-0.040	51.891	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	251	GLN	0	0.011	0.008	47.990	0.001	0.001	0.000	0.000	0.000	0.000
229	A	252	SER	0	0.029	0.000	47.198	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	253	LEU	0	-0.024	-0.001	46.965	0.000	0.000	0.000	0.000	0.000	0.000
231	A	254	GLU	-1	-0.722	-0.850	43.324	-0.064	-0.064	0.000	0.000	0.000	0.000
232	A	255	GLY	0	0.033	0.008	44.355	0.003	0.003	0.000	0.000	0.000	0.000
233	A	256	GLY	0	-0.024	0.000	42.801	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	257	PHE	0	0.011	-0.001	41.409	0.003	0.003	0.000	0.000	0.000	0.000
235	A	258	TYR	0	-0.068	-0.046	42.264	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	259	GLY	0	0.067	0.042	44.124	0.003	0.003	0.000	0.000	0.000	0.000
237	A	260	PRO	0	-0.020	-0.029	40.190	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	261	LYS	1	0.856	0.915	39.488	0.055	0.055	0.000	0.000	0.000	0.000
239	A	262	ALA	0	0.014	0.011	41.638	0.002	0.002	0.000	0.000	0.000	0.000
240	A	263	GLU	-1	-0.771	-0.871	43.383	-0.051	-0.051	0.000	0.000	0.000	0.000
241	A	264	GLU	-1	-0.722	-0.847	46.639	-0.041	-0.041	0.000	0.000	0.000	0.000
242	A	265	MET	0	-0.025	-0.003	46.352	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	266	ALA	0	-0.008	-0.014	47.320	0.003	0.003	0.000	0.000	0.000	0.000
244	A	267	GLY	0	0.039	0.011	47.305	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	268	LYS	1	0.780	0.893	45.904	0.059	0.059	0.000	0.000	0.000	0.000
246	A	269	PHE	0	0.001	-0.002	49.842	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	270	VAL	0	0.009	0.007	51.382	0.001	0.001	0.000	0.000	0.000	0.000
248	A	271	ALA	0	0.014	0.037	52.993	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	272	ASN	0	0.019	-0.016	52.237	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	273	ASP	-1	-0.845	-0.891	54.338	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	274	LYS	1	0.846	0.920	50.903	0.046	0.046	0.000	0.000	0.000	0.000
252	A	275	SER	0	-0.015	-0.036	56.850	0.001	0.001	0.000	0.000	0.000	0.000
253	A	276	LEU	0	-0.023	-0.008	57.902	0.001	0.001	0.000	0.000	0.000	0.000
254	A	277	PHE	0	0.009	0.015	52.420	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	278	ALA	0	0.024	0.000	55.049	0.002	0.002	0.000	0.000	0.000	0.000
256	A	279	VAL	0	-0.023	-0.003	52.951	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	280	PHE	0	0.021	0.003	49.288	0.002	0.002	0.000	0.000	0.000	0.000
258	A	281	SER	0	0.005	0.016	51.993	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	282	ALA	0	-0.040	-0.016	51.736	0.002	0.002	0.000	0.000	0.000	0.000
260	A	283	LYS	1	0.856	0.909	51.094	0.038	0.038	0.000	0.000	0.000	0.000
261	A	284	HIS	0	0.027	0.040	46.545	0.003	0.003	0.000	0.000	0.000	0.000
262	A	285	ASN	0	-0.015	-0.013	51.332	0.000	0.000	0.000	0.000	0.000	0.000
263	A	286	GLY	0	0.036	0.022	49.785	0.001	0.001	0.000	0.000	0.000	0.000
264	A	287	SER	0	-0.061	-0.052	50.182	0.001	0.001	0.000	0.000	0.000	0.000
265	A	288	ASN	0	-0.045	-0.029	47.513	0.000	0.000	0.000	0.000	0.000	0.000
266	A	289	VAL	0	0.007	0.024	43.766	0.000	0.000	0.000	0.000	0.000	0.000
267	A	290	ASP	-1	-0.865	-0.912	40.690	-0.046	-0.046	0.000	0.000	0.000	0.000
268	A	291	THR	0	-0.060	-0.054	38.560	0.000	0.000	0.000	0.000	0.000	0.000
269	A	292	VAL	0	0.001	0.002	33.745	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	293	ARG	1	0.819	0.903	31.117	0.091	0.091	0.000	0.000	0.000	0.000
271	A	294	ILE	0	-0.018	-0.012	31.789	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	295	ILE	0	-0.023	-0.007	30.759	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	296	ASP	-1	-0.746	-0.818	28.497	-0.111	-0.111	0.000	0.000	0.000	0.000
274	A	297	ALA	0	0.032	-0.013	30.083	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	298	SER	0	-0.015	0.010	30.888	0.007	0.007	0.000	0.000	0.000	0.000
276	A	299	LYS	1	0.953	0.974	31.031	0.078	0.078	0.000	0.000	0.000	0.000
277	A	300	ILE	0	0.006	0.003	29.263	0.006	0.006	0.000	0.000	0.000	0.000
278	A	301	ASP	-1	-0.845	-0.921	32.459	-0.082	-0.082	0.000	0.000	0.000	0.000
279	A	302	LEU	0	0.002	-0.005	29.532	0.001	0.001	0.000	0.000	0.000	0.000
280	A	303	THR	0	-0.031	-0.010	34.179	0.004	0.004	0.000	0.000	0.000	0.000
281	A	304	ASN	0	-0.047	-0.040	37.375	0.006	0.006	0.000	0.000	0.000	0.000
282	A	305	PHE	0	0.027	0.019	31.960	0.004	0.004	0.000	0.000	0.000	0.000
283	A	306	SER	0	0.000	0.009	35.597	0.002	0.002	0.000	0.000	0.000	0.000
284	A	307	ILE	0	-0.025	-0.006	32.528	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	308	SER	0	-0.008	-0.009	35.381	0.006	0.006	0.000	0.000	0.000	0.000
286	A	309	GLU	-1	-0.825	-0.904	35.314	-0.092	-0.092	0.000	0.000	0.000	0.000
287	A	310	LEU	0	-0.019	0.002	32.403	0.002	0.002	0.000	0.000	0.000	0.000
288	A	311	ASN	0	-0.003	-0.004	36.214	0.002	0.002	0.000	0.000	0.000	0.000
289	A	312	ASN	0	0.038	-0.010	31.646	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	313	PHE	0	0.026	0.001	34.918	0.005	0.005	0.000	0.000	0.000	0.000
291	A	314	GLY	0	0.023	0.005	32.781	0.004	0.004	0.000	0.000	0.000	0.000
292	A	315	ASP	-1	-0.791	-0.859	28.823	-0.141	-0.141	0.000	0.000	0.000	0.000
293	A	316	ALA	0	0.003	0.015	26.054	0.005	0.005	0.000	0.000	0.000	0.000
294	A	317	SER	0	-0.043	-0.043	26.959	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	318	VAL	0	-0.052	-0.019	28.149	0.006	0.006	0.000	0.000	0.000	0.000
296	A	319	LEU	0	0.033	0.041	30.062	0.002	0.002	0.000	0.000	0.000	0.000
297	A	320	ILE	0	-0.035	-0.030	32.377	0.004	0.004	0.000	0.000	0.000	0.000
298	A	321	ILE	0	0.004	0.004	33.799	0.001	0.001	0.000	0.000	0.000	0.000
299	A	322	ASP	-1	-0.852	-0.918	37.610	-0.061	-0.061	0.000	0.000	0.000	0.000
300	A	323	GLY	0	0.023	0.017	41.001	0.003	0.003	0.000	0.000	0.000	0.000
301	A	324	LYS	1	0.913	0.959	38.844	0.077	0.077	0.000	0.000	0.000	0.000
302	A	325	LYS	1	0.827	0.892	36.363	0.076	0.076	0.000	0.000	0.000	0.000
303	A	326	ILE	0	0.000	0.004	31.641	0.003	0.003	0.000	0.000	0.000	0.000
304	A	327	LYS	1	0.866	0.926	31.118	0.099	0.099	0.000	0.000	0.000	0.000
305	A	328	LEU	0	-0.024	0.000	26.457	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	329	ALA	0	-0.010	-0.011	25.395	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	330	GLY	0	0.003	-0.009	24.431	0.012	0.012	0.000	0.000	0.000	0.000
308	A	331	SER	0	-0.038	-0.014	21.449	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	332	GLY	0	0.043	0.037	19.613	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	333	PHE	0	0.010	0.001	13.820	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	334	THR	0	0.026	0.010	17.335	0.000	0.000	0.000	0.000	0.000	0.000
312	A	335	ASN	0	-0.033	-0.021	20.448	0.018	0.018	0.000	0.000	0.000	0.000
313	A	336	LYS	1	0.915	0.976	24.011	0.122	0.122	0.000	0.000	0.000	0.000
314	A	337	HIS	0	-0.029	-0.020	27.383	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	338	THR	0	0.034	0.023	30.862	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	339	ILE	0	-0.045	-0.029	34.077	0.001	0.001	0.000	0.000	0.000	0.000
317	A	340	GLU	-1	-0.844	-0.922	36.796	-0.073	-0.073	0.000	0.000	0.000	0.000
318	A	341	ILE	0	-0.077	-0.054	37.386	0.000	0.000	0.000	0.000	0.000	0.000
319	A	342	ASN	0	-0.061	-0.040	41.847	0.002	0.002	0.000	0.000	0.000	0.000
320	A	343	GLY	0	0.023	0.022	45.040	0.002	0.002	0.000	0.000	0.000	0.000
321	A	344	LYS	1	0.857	0.929	41.504	0.062	0.062	0.000	0.000	0.000	0.000
322	A	345	THR	0	0.043	-0.006	39.002	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	346	MET	0	-0.027	-0.002	36.145	0.000	0.000	0.000	0.000	0.000	0.000
324	A	347	VAL	0	0.003	-0.010	31.194	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	348	ALA	0	0.008	0.016	29.515	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	349	VAL	0	-0.031	-0.032	24.171	0.001	0.001	0.000	0.000	0.000	0.000
327	A	350	ALA	0	0.012	0.014	24.306	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	351	CYS	0	-0.013	0.000	16.376	0.003	0.003	0.000	0.000	0.000	0.000
329	A	353	SER	0	0.044	0.030	15.940	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	354	ASN	0	-0.018	-0.015	12.273	0.054	0.054	0.000	0.000	0.000	0.000
331	A	355	LEU	0	-0.028	-0.007	15.364	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	356	GLU	-1	-0.792	-0.896	18.338	-0.193	-0.193	0.000	0.000	0.000	0.000
333	A	357	TYR	0	-0.043	-0.023	20.818	0.030	0.030	0.000	0.000	0.000	0.000
334	A	358	MET	0	-0.026	0.010	20.726	0.012	0.012	0.000	0.000	0.000	0.000
335	A	359	LYS	1	0.811	0.899	21.959	0.200	0.200	0.000	0.000	0.000	0.000
336	A	360	PHE	0	0.016	0.015	18.210	0.012	0.012	0.000	0.000	0.000	0.000
337	A	361	GLY	0	0.037	0.032	23.468	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	362	GLN	0	-0.044	-0.031	24.566	0.021	0.021	0.000	0.000	0.000	0.000
339	A	363	LEU	0	-0.022	-0.018	27.793	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	364	TRP	0	0.029	0.014	28.329	0.001	0.001	0.000	0.000	0.000	0.000
341	A	365	GLN	0	0.014	0.004	34.078	0.003	0.003	0.000	0.000	0.000	0.000
342	A	366	GLN	0	0.000	-0.004	34.074	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	367	ALA	0	0.044	0.065	37.877	0.000	0.000	0.000	0.000	0.000	0.000
344	A	368	GLU	-1	-0.950	-0.966	37.937	-0.071	-0.071	0.000	0.000	0.000	0.000
345	A	369	GLY	0	-0.012	-0.003	41.094	0.003	0.003	0.000	0.000	0.000	0.000
346	A	370	GLY	0	0.025	-0.007	38.326	0.001	0.001	0.000	0.000	0.000	0.000
347	A	371	LYS	1	0.926	0.964	37.123	0.050	0.050	0.000	0.000	0.000	0.000
348	A	372	PRO	0	-0.013	0.011	33.750	0.002	0.002	0.000	0.000	0.000	0.000
349	A	373	GLU	-1	-0.842	-0.911	36.421	-0.062	-0.062	0.000	0.000	0.000	0.000
350	A	374	ASN	0	-0.052	-0.062	36.924	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	375	ASN	0	0.052	0.023	29.610	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	376	SER	0	-0.059	-0.035	32.128	0.004	0.004	0.000	0.000	0.000	0.000
353	A	377	LEU	0	0.024	0.031	26.506	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	378	PHE	0	-0.033	-0.023	26.405	0.009	0.009	0.000	0.000	0.000	0.000
355	A	379	LEU	0	0.024	0.016	24.078	-0.013	-0.013	0.000	0.000	0.000	0.000
356	A	380	GLN	0	-0.058	-0.050	26.270	0.022	0.022	0.000	0.000	0.000	0.000
357	A	381	GLY	0	0.022	0.004	25.672	-0.016	-0.016	0.000	0.000	0.000	0.000
358	A	382	GLU	-1	-0.781	-0.864	26.216	-0.142	-0.142	0.000	0.000	0.000	0.000
359	A	383	ARG	1	0.769	0.881	26.148	0.105	0.105	0.000	0.000	0.000	0.000
360	A	384	THR	0	-0.049	-0.035	23.936	0.002	0.002	0.000	0.000	0.000	0.000
361	A	385	ALA	0	0.034	0.015	26.333	0.008	0.008	0.000	0.000	0.000	0.000
362	A	386	THR	0	0.050	0.005	28.399	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	387	ASP	-1	-0.810	-0.888	29.651	-0.077	-0.077	0.000	0.000	0.000	0.000
364	A	388	LYS	1	0.847	0.917	26.131	0.090	0.090	0.000	0.000	0.000	0.000
365	A	389	MET	0	-0.038	0.023	23.701	-0.012	-0.012	0.000	0.000	0.000	0.000
366	A	390	PRO	0	0.013	0.013	20.593	0.012	0.012	0.000	0.000	0.000	0.000
367	A	391	LYS	1	0.840	0.898	23.473	0.073	0.073	0.000	0.000	0.000	0.000
368	A	392	GLY	0	0.014	-0.001	23.771	0.008	0.008	0.000	0.000	0.000	0.000
369	A	393	GLY	0	0.011	0.020	19.927	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	394	ASN	0	-0.044	-0.033	16.590	0.003	0.003	0.000	0.000	0.000	0.000
371	A	395	TYR	0	-0.019	-0.009	13.937	0.025	0.025	0.000	0.000	0.000	0.000
372	A	396	LYS	1	0.825	0.903	9.103	0.304	0.304	0.000	0.000	0.000	0.000
373	A	397	TYR	0	-0.009	-0.035	11.860	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	398	ILE	0	-0.020	-0.012	7.965	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	399	GLY	0	-0.004	-0.005	11.272	0.007	0.007	0.000	0.000	0.000	0.000
376	A	400	THR	0	0.005	0.011	13.258	-0.017	-0.017	0.000	0.000	0.000	0.000
377	A	401	TRP	0	-0.037	-0.056	15.910	0.035	0.035	0.000	0.000	0.000	0.000
378	A	402	ASP	-1	-0.777	-0.877	19.738	-0.206	-0.206	0.000	0.000	0.000	0.000
379	A	403	ALA	0	-0.013	-0.025	23.048	0.007	0.007	0.000	0.000	0.000	0.000
380	A	404	GLN	0	-0.004	0.008	25.655	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	405	VAL	0	-0.029	-0.019	27.350	0.002	0.002	0.000	0.000	0.000	0.000
382	A	406	SER	0	0.012	-0.019	30.160	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	407	LYS	1	0.825	0.878	33.701	0.056	0.056	0.000	0.000	0.000	0.000
384	A	408	GLU	-1	-0.812	-0.874	36.464	-0.053	-0.053	0.000	0.000	0.000	0.000
385	A	409	ASN	0	-0.015	-0.002	33.555	0.004	0.004	0.000	0.000	0.000	0.000
386	A	410	ASN	0	0.000	0.004	32.410	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	411	TRP	0	-0.005	-0.004	22.671	0.001	0.001	0.000	0.000	0.000	0.000
388	A	412	VAL	0	-0.002	-0.019	25.630	0.003	0.003	0.000	0.000	0.000	0.000
389	A	413	ALA	0	0.020	0.027	21.079	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	414	THR	0	-0.058	-0.050	21.045	0.019	0.019	0.000	0.000	0.000	0.000
391	A	415	ALA	0	0.012	0.021	18.321	-0.015	-0.015	0.000	0.000	0.000	0.000
392	A	416	ASP	-1	-0.798	-0.896	15.493	-0.322	-0.322	0.000	0.000	0.000	0.000
393	A	417	ASP	-1	-0.863	-0.938	11.709	-0.448	-0.448	0.000	0.000	0.000	0.000
394	A	418	ASP	-1	-0.734	-0.855	10.292	-0.572	-0.572	0.000	0.000	0.000	0.000
395	A	419	ARG	1	0.785	0.854	5.152	1.509	1.509	0.000	0.000	0.000	0.000
396	A	420	LYS	1	0.845	0.924	3.193	1.130	1.333	0.008	-0.064	-0.145	0.001
397	A	421	ALA	0	0.003	0.001	9.252	0.060	0.060	0.000	0.000	0.000	0.000
398	A	422	GLY	0	0.030	0.021	12.519	0.067	0.067	0.000	0.000	0.000	0.000
399	A	423	TYR	0	-0.007	0.023	14.365	0.008	0.008	0.000	0.000	0.000	0.000
400	A	424	ARG	1	0.806	0.901	11.075	0.388	0.388	0.000	0.000	0.000	0.000
401	A	425	THR	0	-0.025	-0.009	13.628	0.049	0.049	0.000	0.000	0.000	0.000
402	A	426	GLU	-1	-0.802	-0.884	11.571	-0.453	-0.453	0.000	0.000	0.000	0.000
403	A	427	PHE	0	-0.005	-0.010	13.830	0.051	0.051	0.000	0.000	0.000	0.000
404	A	428	ASP	-1	-0.824	-0.882	13.967	-0.212	-0.212	0.000	0.000	0.000	0.000
405	A	429	VAL	0	0.019	0.005	16.069	0.014	0.014	0.000	0.000	0.000	0.000
406	A	430	ASP	-1	-0.751	-0.862	17.983	-0.017	-0.017	0.000	0.000	0.000	0.000
407	A	431	PHE	0	0.054	0.024	18.468	0.000	0.000	0.000	0.000	0.000	0.000
408	A	432	GLY	0	-0.027	0.006	22.860	0.004	0.004	0.000	0.000	0.000	0.000
409	A	433	ASN	0	-0.061	-0.058	24.396	0.003	0.003	0.000	0.000	0.000	0.000
410	A	434	LYS	1	0.824	0.918	25.228	0.047	0.047	0.000	0.000	0.000	0.000
411	A	435	ASN	0	0.010	0.015	23.134	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	436	LEU	0	-0.001	0.003	19.624	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	437	SER	0	0.042	0.031	19.314	0.007	0.007	0.000	0.000	0.000	0.000
414	A	438	GLY	0	0.018	-0.014	17.915	-0.022	-0.022	0.000	0.000	0.000	0.000
415	A	439	LYS	1	0.798	0.895	14.453	0.260	0.260	0.000	0.000	0.000	0.000
416	A	440	LEU	0	0.008	0.009	17.004	-0.036	-0.036	0.000	0.000	0.000	0.000
417	A	441	PHE	0	-0.028	-0.011	14.646	0.025	0.025	0.000	0.000	0.000	0.000
418	A	442	ASP	-1	-0.747	-0.864	18.076	-0.166	-0.166	0.000	0.000	0.000	0.000
419	A	443	LYS	1	0.813	0.907	15.273	0.249	0.249	0.000	0.000	0.000	0.000
420	A	444	ASN	0	-0.048	-0.045	16.196	0.009	0.009	0.000	0.000	0.000	0.000
421	A	445	GLY	0	-0.015	0.012	17.208	0.019	0.019	0.000	0.000	0.000	0.000
422	A	446	VAL	0	0.018	0.001	16.018	-0.039	-0.039	0.000	0.000	0.000	0.000
423	A	447	ASN	0	-0.014	-0.007	16.277	-0.022	-0.022	0.000	0.000	0.000	0.000
424	A	448	PRO	0	-0.040	-0.010	17.715	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	449	VAL	0	0.005	0.004	19.500	0.021	0.021	0.000	0.000	0.000	0.000
426	A	450	PHE	0	-0.007	-0.013	21.776	0.019	0.019	0.000	0.000	0.000	0.000
427	A	451	THR	0	-0.049	-0.024	20.896	-0.017	-0.017	0.000	0.000	0.000	0.000
428	A	452	VAL	0	0.005	-0.012	21.835	0.009	0.009	0.000	0.000	0.000	0.000
429	A	453	ASP	-1	-0.905	-0.949	22.510	-0.080	-0.080	0.000	0.000	0.000	0.000
430	A	454	PRO	0	-0.036	0.000	23.502	0.006	0.006	0.000	0.000	0.000	0.000
431	A	455	LYS	1	0.884	0.938	25.411	0.054	0.054	0.000	0.000	0.000	0.000
432	A	456	ILE	0	-0.053	-0.033	22.190	-0.007	-0.007	0.000	0.000	0.000	0.000
433	A	457	ASP	-1	-0.874	-0.948	26.648	-0.057	-0.057	0.000	0.000	0.000	0.000
434	A	458	GLY	0	0.010	0.002	29.298	-0.006	-0.006	0.000	0.000	0.000	0.000
435	A	459	ASN	0	-0.036	-0.023	26.694	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	460	GLY	0	0.029	-0.018	26.437	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	461	PHE	0	-0.030	-0.011	22.220	0.004	0.004	0.000	0.000	0.000	0.000
438	A	462	THR	0	-0.017	-0.011	26.765	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	463	GLY	0	0.021	0.003	28.496	0.004	0.004	0.000	0.000	0.000	0.000
440	A	464	LYS	1	0.791	0.898	28.127	0.065	0.065	0.000	0.000	0.000	0.000
441	A	465	ALA	0	0.036	0.016	26.412	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	466	LYS	1	0.890	0.953	26.377	0.079	0.079	0.000	0.000	0.000	0.000
443	A	467	THR	0	0.041	0.035	25.840	-0.010	-0.010	0.000	0.000	0.000	0.000
444	A	468	SER	0	-0.015	-0.018	25.214	0.008	0.008	0.000	0.000	0.000	0.000
445	A	469	ASP	-1	-0.873	-0.933	26.827	-0.045	-0.045	0.000	0.000	0.000	0.000
446	A	470	ALA	0	0.024	0.002	28.504	0.002	0.002	0.000	0.000	0.000	0.000
447	A	471	GLY	0	0.026	0.021	29.479	0.001	0.001	0.000	0.000	0.000	0.000
448	A	472	PHE	0	-0.027	-0.029	25.944	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	473	ALA	0	0.057	0.035	27.783	0.004	0.004	0.000	0.000	0.000	0.000
450	A	474	LEU	0	-0.050	-0.028	28.055	-0.007	-0.007	0.000	0.000	0.000	0.000
451	A	475	ASP	-1	-0.793	-0.890	29.743	-0.069	-0.069	0.000	0.000	0.000	0.000
452	A	476	SER	0	-0.026	-0.012	25.096	0.007	0.007	0.000	0.000	0.000	0.000
453	A	477	GLY	0	-0.007	0.008	27.530	0.003	0.003	0.000	0.000	0.000	0.000
454	A	478	SER	0	-0.071	-0.052	30.087	0.009	0.009	0.000	0.000	0.000	0.000
455	A	479	SER	0	-0.013	-0.002	33.074	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	480	ARG	1	0.864	0.927	34.101	0.044	0.044	0.000	0.000	0.000	0.000
457	A	481	TYR	0	0.006	0.000	35.723	0.004	0.004	0.000	0.000	0.000	0.000
458	A	482	GLU	-1	-0.910	-0.944	35.226	-0.043	-0.043	0.000	0.000	0.000	0.000
459	A	483	ASN	0	-0.046	-0.030	30.122	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	484	VAL	0	0.019	0.025	29.939	0.004	0.004	0.000	0.000	0.000	0.000
461	A	485	LYS	1	0.861	0.931	30.827	0.044	0.044	0.000	0.000	0.000	0.000
462	A	486	PHE	0	0.003	0.002	29.807	0.000	0.000	0.000	0.000	0.000	0.000
463	A	487	ASN	0	0.004	-0.015	30.510	-0.005	-0.005	0.000	0.000	0.000	0.000
464	A	488	ASP	-1	-0.799	-0.890	31.725	-0.058	-0.058	0.000	0.000	0.000	0.000
465	A	489	VAL	0	0.032	0.034	30.236	0.002	0.002	0.000	0.000	0.000	0.000
466	A	490	ALA	0	0.008	0.002	30.483	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	491	VAL	0	-0.014	-0.011	25.197	-0.006	-0.006	0.000	0.000	0.000	0.000
468	A	492	SER	0	-0.033	-0.016	28.129	0.007	0.007	0.000	0.000	0.000	0.000
469	A	493	GLY	0	0.063	0.015	25.201	-0.009	-0.009	0.000	0.000	0.000	0.000
470	A	494	GLY	0	-0.037	-0.006	24.385	0.015	0.015	0.000	0.000	0.000	0.000
471	A	495	PHE	0	0.003	0.006	19.572	-0.016	-0.016	0.000	0.000	0.000	0.000
472	A	496	TYR	0	-0.014	-0.029	21.748	0.012	0.012	0.000	0.000	0.000	0.000
473	A	497	GLY	0	0.059	0.023	21.671	-0.017	-0.017	0.000	0.000	0.000	0.000
474	A	498	PRO	0	-0.026	-0.019	22.891	0.009	0.009	0.000	0.000	0.000	0.000
475	A	499	THR	0	0.014	0.000	19.613	0.009	0.009	0.000	0.000	0.000	0.000
476	A	500	ALA	0	0.026	0.025	20.377	0.000	0.000	0.000	0.000	0.000	0.000
477	A	501	ALA	0	0.014	0.023	16.303	-0.009	-0.009	0.000	0.000	0.000	0.000
478	A	502	GLU	-1	-0.744	-0.847	15.994	-0.326	-0.326	0.000	0.000	0.000	0.000
479	A	503	LEU	0	-0.024	0.001	17.411	0.032	0.032	0.000	0.000	0.000	0.000
480	A	504	GLY	0	0.047	0.005	19.009	-0.030	-0.030	0.000	0.000	0.000	0.000
481	A	505	GLY	0	0.018	0.006	21.468	0.018	0.018	0.000	0.000	0.000	0.000
482	A	506	GLN	0	-0.035	-0.007	24.285	-0.009	-0.009	0.000	0.000	0.000	0.000
483	A	507	PHE	0	0.000	-0.001	23.607	0.006	0.006	0.000	0.000	0.000	0.000
484	A	508	HIS	0	0.005	-0.002	28.767	-0.009	-0.009	0.000	0.000	0.000	0.000
485	A	509	HIS	0	0.013	0.003	31.621	0.002	0.002	0.000	0.000	0.000	0.000
486	A	510	LYS	1	0.887	0.938	34.377	0.060	0.060	0.000	0.000	0.000	0.000
487	A	511	SER	0	-0.062	-0.035	37.287	0.004	0.004	0.000	0.000	0.000	0.000
488	A	512	GLU	-1	-0.890	-0.947	38.772	-0.043	-0.043	0.000	0.000	0.000	0.000
489	A	513	ASN	0	-0.005	-0.006	37.598	0.000	0.000	0.000	0.000	0.000	0.000
490	A	514	GLY	0	0.033	0.025	34.799	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	515	SER	0	-0.067	-0.013	34.568	0.003	0.003	0.000	0.000	0.000	0.000
492	A	516	VAL	0	-0.015	-0.007	28.128	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	517	GLY	0	0.011	0.009	29.759	0.006	0.006	0.000	0.000	0.000	0.000
494	A	518	ALA	0	0.003	-0.002	24.495	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	519	VAL	0	-0.016	-0.003	23.964	0.008	0.008	0.000	0.000	0.000	0.000
496	A	520	PHE	0	0.025	0.002	19.384	-0.013	-0.013	0.000	0.000	0.000	0.000
497	A	521	GLY	0	0.050	0.008	18.699	0.023	0.023	0.000	0.000	0.000	0.000
498	A	522	ALA	0	-0.038	-0.015	14.318	-0.037	-0.037	0.000	0.000	0.000	0.000
499	A	523	LYS	1	0.832	0.913	12.031	0.433	0.433	0.000	0.000	0.000	0.000
500	A	524	GLN	0	-0.004	-0.003	12.150	-0.046	-0.046	0.000	0.000	0.000	0.000
501	A	525	GLN	0	-0.030	-0.033	7.264	-0.313	-0.313	0.000	0.000	0.000	0.000
502	A	526	VAL	0	-0.034	-0.015	7.076	0.156	0.156	0.000	0.000	0.000	0.000
503	A	527	LYS	1	1.018	1.016	5.314	-0.885	-0.885	0.000	0.000	0.000	0.000
504	A	528	LYS	1	0.948	0.989	1.688	-15.462	-20.571	13.576	-4.833	-3.634	-0.025

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLH)