FMO DATABASE

FMODB ID: YZL42

Calculation Name: 2E0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E0W

Chain ID: A

ChEMBL ID:

UniProt ID: P18956

Base Structure: X-ray

Registration Date: 2023-09-20

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	498
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9642605.259871
FMO2-HF: Nuclear repulsion	9455171.388282
FMO2-HF: Total energy	-187433.871589
FMO2-MP2: Total energy	-187981.47834

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:29:ALA)

Summations of interaction energy for fragment #1(A:29:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.206	1.339	-0.015	-0.459	-1.069	0.002

Interaction energy analysis for fragmet #1(A:29:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.021

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	31	PRO	0	-0.051	-0.011	3.838	-0.664	0.495	-0.011	-0.423	-0.724	0.002
4	A	32	VAL	0	0.020	0.014	5.877	0.496	0.496	0.000	0.000	0.000	0.000
5	A	33	SER	0	0.027	0.013	7.988	0.032	0.032	0.000	0.000	0.000	0.000
6	A	34	TYR	0	0.013	-0.020	10.456	0.002	0.002	0.000	0.000	0.000	0.000
7	A	35	GLY	0	0.028	0.006	14.318	0.053	0.053	0.000	0.000	0.000	0.000
8	A	36	VAL	0	-0.104	-0.043	16.781	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	37	GLU	-1	-0.936	-0.970	19.407	-0.123	-0.123	0.000	0.000	0.000	0.000
10	A	38	GLU	-1	-0.937	-0.983	21.603	-0.177	-0.177	0.000	0.000	0.000	0.000
11	A	39	ASP	-1	-0.829	-0.892	18.409	-0.240	-0.240	0.000	0.000	0.000	0.000
12	A	40	VAL	0	-0.032	-0.021	21.568	0.013	0.013	0.000	0.000	0.000	0.000
13	A	41	PHE	0	-0.007	-0.006	21.645	0.012	0.012	0.000	0.000	0.000	0.000
14	A	42	HIS	0	0.011	0.012	21.135	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	43	PRO	0	-0.058	-0.028	18.614	0.012	0.012	0.000	0.000	0.000	0.000
16	A	44	VAL	0	-0.015	-0.002	21.759	0.001	0.001	0.000	0.000	0.000	0.000
17	A	45	ARG	1	0.928	0.962	19.105	0.214	0.214	0.000	0.000	0.000	0.000
18	A	46	ALA	0	-0.039	-0.010	23.017	0.016	0.016	0.000	0.000	0.000	0.000
19	A	47	LYS	1	0.824	0.887	22.755	0.168	0.168	0.000	0.000	0.000	0.000
20	A	48	GLN	0	-0.067	-0.017	23.888	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	49	GLY	0	0.049	0.022	24.889	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	50	MET	0	-0.052	-0.016	22.314	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	51	VAL	0	-0.007	-0.002	25.518	0.002	0.002	0.000	0.000	0.000	0.000
24	A	52	ALA	0	0.019	0.023	24.530	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	53	SER	0	-0.006	-0.042	26.514	0.006	0.006	0.000	0.000	0.000	0.000
26	A	54	VAL	0	0.063	0.019	29.357	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	55	ASP	-1	-0.724	-0.839	31.685	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	56	ALA	0	-0.007	0.003	33.942	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	57	THR	0	-0.019	-0.010	34.940	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	58	ALA	0	0.007	0.008	34.301	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	59	THR	0	0.012	-0.001	30.038	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	60	GLN	0	-0.061	-0.026	32.275	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	61	VAL	0	0.002	0.000	34.728	0.000	0.000	0.000	0.000	0.000	0.000
34	A	62	GLY	0	0.008	-0.015	31.867	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	63	VAL	0	-0.030	-0.021	29.667	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	64	ASP	-1	-0.804	-0.895	31.957	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	65	ILE	0	0.000	0.012	33.593	0.001	0.001	0.000	0.000	0.000	0.000
38	A	66	LEU	0	-0.017	-0.018	27.308	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	67	LYS	1	0.779	0.894	31.929	0.068	0.068	0.000	0.000	0.000	0.000
40	A	68	GLU	-1	-0.863	-0.901	34.054	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	69	GLY	0	-0.063	-0.022	33.661	0.002	0.002	0.000	0.000	0.000	0.000
42	A	70	GLY	0	-0.046	0.001	33.412	0.000	0.000	0.000	0.000	0.000	0.000
43	A	71	ASN	0	-0.017	-0.035	28.963	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	72	ALA	0	0.006	-0.028	25.749	0.003	0.003	0.000	0.000	0.000	0.000
45	A	73	VAL	0	-0.005	-0.007	27.777	0.003	0.003	0.000	0.000	0.000	0.000
46	A	74	ASP	-1	-0.693	-0.805	29.994	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	75	ALA	0	0.028	0.005	29.970	0.003	0.003	0.000	0.000	0.000	0.000
48	A	76	ALA	0	-0.006	0.001	28.740	0.003	0.003	0.000	0.000	0.000	0.000
49	A	77	VAL	0	0.036	0.026	30.744	0.004	0.004	0.000	0.000	0.000	0.000
50	A	78	ALA	0	0.029	0.023	34.214	0.003	0.003	0.000	0.000	0.000	0.000
51	A	79	VAL	0	-0.015	0.007	30.931	0.002	0.002	0.000	0.000	0.000	0.000
52	A	80	GLY	0	0.023	0.013	33.897	0.002	0.002	0.000	0.000	0.000	0.000
53	A	81	TYR	0	0.025	-0.003	34.885	0.005	0.005	0.000	0.000	0.000	0.000
54	A	82	ALA	0	-0.007	-0.011	36.694	0.002	0.002	0.000	0.000	0.000	0.000
55	A	83	LEU	0	0.019	0.018	32.701	0.002	0.002	0.000	0.000	0.000	0.000
56	A	84	ALA	0	-0.080	-0.031	37.281	0.003	0.003	0.000	0.000	0.000	0.000
57	A	85	VAL	0	-0.048	-0.015	40.074	0.002	0.002	0.000	0.000	0.000	0.000
58	A	86	THR	0	-0.047	-0.059	38.112	0.002	0.002	0.000	0.000	0.000	0.000
59	A	87	HIS	0	0.045	0.020	35.386	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	88	PRO	0	0.049	0.036	38.970	0.001	0.001	0.000	0.000	0.000	0.000
61	A	89	GLN	0	-0.048	-0.040	38.521	0.002	0.002	0.000	0.000	0.000	0.000
62	A	90	ALA	0	-0.019	-0.021	35.631	0.003	0.003	0.000	0.000	0.000	0.000
63	A	91	GLY	0	0.032	0.030	36.571	0.000	0.000	0.000	0.000	0.000	0.000
64	A	92	ASN	0	-0.068	-0.025	36.856	0.003	0.003	0.000	0.000	0.000	0.000
65	A	93	LEU	0	0.071	0.012	39.204	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	94	GLY	0	0.044	0.027	41.788	0.001	0.001	0.000	0.000	0.000	0.000
67	A	95	GLY	0	0.012	0.008	39.559	0.003	0.003	0.000	0.000	0.000	0.000
68	A	96	GLY	0	0.051	0.022	37.066	0.000	0.000	0.000	0.000	0.000	0.000
69	A	97	GLY	0	-0.025	-0.018	33.074	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	98	PHE	0	-0.053	-0.024	28.389	0.002	0.002	0.000	0.000	0.000	0.000
71	A	99	MET	0	0.060	0.030	27.684	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	100	LEU	0	-0.065	-0.016	20.519	0.005	0.005	0.000	0.000	0.000	0.000
73	A	101	ILE	0	0.037	0.019	24.266	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	102	ARG	1	0.921	0.977	16.333	0.119	0.119	0.000	0.000	0.000	0.000
75	A	103	SER	0	0.004	-0.002	21.725	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	104	LYS	1	0.994	0.987	20.818	0.093	0.093	0.000	0.000	0.000	0.000
77	A	105	ASN	0	-0.037	-0.018	19.827	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	106	GLY	0	0.028	0.013	19.090	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	107	ASN	0	-0.042	-0.008	19.878	0.012	0.012	0.000	0.000	0.000	0.000
80	A	108	THR	0	-0.023	-0.016	19.882	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	109	THR	0	-0.028	-0.039	22.383	0.011	0.011	0.000	0.000	0.000	0.000
82	A	110	ALA	0	0.035	0.011	25.277	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	111	ILE	0	0.007	0.011	27.101	0.004	0.004	0.000	0.000	0.000	0.000
84	A	112	ASP	-1	-0.783	-0.870	30.557	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	113	PHE	0	0.029	0.016	31.534	0.001	0.001	0.000	0.000	0.000	0.000
86	A	114	ARG	1	0.833	0.931	34.196	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	115	GLU	-1	-0.771	-0.871	36.147	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	116	MET	0	-0.049	-0.004	39.725	0.003	0.003	0.000	0.000	0.000	0.000
89	A	117	ALA	0	-0.006	-0.007	41.996	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	118	PRO	0	0.027	0.019	44.631	0.000	0.000	0.000	0.000	0.000	0.000
91	A	119	ALA	0	-0.036	-0.018	48.270	0.002	0.002	0.000	0.000	0.000	0.000
92	A	120	LYS	1	0.936	0.981	50.340	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	141	SER	0	-0.026	-0.018	55.476	0.000	0.000	0.000	0.000	0.000	0.000
94	A	142	HIS	0	0.008	0.013	53.235	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	143	LEU	0	-0.003	-0.006	50.242	0.000	0.000	0.000	0.000	0.000	0.000
96	A	144	ALA	0	-0.033	-0.027	47.658	0.001	0.001	0.000	0.000	0.000	0.000
97	A	145	SER	0	0.034	0.026	45.572	0.000	0.000	0.000	0.000	0.000	0.000
98	A	146	GLY	0	-0.006	0.009	43.538	0.000	0.000	0.000	0.000	0.000	0.000
99	A	147	THR	0	0.023	0.003	44.093	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	148	PRO	0	0.028	0.024	41.755	0.000	0.000	0.000	0.000	0.000	0.000
101	A	149	GLY	0	0.021	0.014	38.694	0.000	0.000	0.000	0.000	0.000	0.000
102	A	150	THR	0	-0.017	-0.030	36.486	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	151	VAL	0	0.035	0.034	37.540	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	152	ALA	0	0.008	-0.003	39.358	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	153	GLY	0	-0.025	-0.030	35.829	0.000	0.000	0.000	0.000	0.000	0.000
106	A	154	PHE	0	-0.032	-0.019	33.364	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	155	SER	0	0.005	-0.004	35.831	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	156	LEU	0	0.003	0.024	33.564	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	157	ALA	0	0.024	-0.007	31.666	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	158	LEU	0	-0.010	-0.001	32.993	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	159	ASP	-1	-0.906	-0.936	35.326	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	160	LYS	1	0.746	0.866	32.352	0.026	0.026	0.000	0.000	0.000	0.000
113	A	161	TYR	0	-0.118	-0.109	29.619	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	162	GLY	0	0.002	0.035	31.232	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	163	THR	0	-0.113	-0.088	32.702	0.000	0.000	0.000	0.000	0.000	0.000
116	A	164	MET	0	-0.057	-0.023	35.425	0.002	0.002	0.000	0.000	0.000	0.000
117	A	165	PRO	0	0.006	0.008	37.956	0.002	0.002	0.000	0.000	0.000	0.000
118	A	166	LEU	0	0.080	0.014	40.035	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	167	ASN	0	0.003	-0.005	41.273	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	168	LYS	1	0.786	0.867	40.596	0.043	0.043	0.000	0.000	0.000	0.000
121	A	169	VAL	0	0.043	0.022	36.266	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	170	VAL	0	0.010	0.016	39.108	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	171	GLN	0	0.001	0.017	41.669	0.001	0.001	0.000	0.000	0.000	0.000
124	A	172	PRO	0	0.018	-0.001	38.956	0.001	0.001	0.000	0.000	0.000	0.000
125	A	173	ALA	0	0.051	0.036	40.394	0.000	0.000	0.000	0.000	0.000	0.000
126	A	174	PHE	0	-0.021	-0.006	42.171	0.002	0.002	0.000	0.000	0.000	0.000
127	A	175	LYS	1	0.897	0.928	44.993	0.035	0.035	0.000	0.000	0.000	0.000
128	A	176	LEU	0	0.016	0.019	40.729	0.001	0.001	0.000	0.000	0.000	0.000
129	A	177	ALA	0	-0.006	0.015	45.152	0.001	0.001	0.000	0.000	0.000	0.000
130	A	178	ARG	1	0.778	0.843	47.421	0.028	0.028	0.000	0.000	0.000	0.000
131	A	179	ASP	-1	-0.840	-0.886	48.751	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	180	GLY	0	0.011	0.019	48.317	0.001	0.001	0.000	0.000	0.000	0.000
133	A	181	PHE	0	-0.049	-0.019	42.919	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	182	ILE	0	-0.045	-0.020	45.473	0.002	0.002	0.000	0.000	0.000	0.000
135	A	183	VAL	0	-0.011	-0.003	44.301	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	184	ASN	0	0.045	0.016	38.816	0.002	0.002	0.000	0.000	0.000	0.000
137	A	185	ASP	-1	-0.755	-0.871	40.161	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	186	ALA	0	0.047	0.035	37.614	0.002	0.002	0.000	0.000	0.000	0.000
139	A	187	LEU	0	-0.014	-0.013	39.643	0.003	0.003	0.000	0.000	0.000	0.000
140	A	188	ALA	0	0.010	0.003	42.108	0.002	0.002	0.000	0.000	0.000	0.000
141	A	189	ASP	-1	-0.900	-0.948	41.870	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	190	ASP	-1	-0.852	-0.913	39.355	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	191	LEU	0	-0.028	-0.023	42.862	0.002	0.002	0.000	0.000	0.000	0.000
144	A	192	LYS	1	0.811	0.892	46.241	0.013	0.013	0.000	0.000	0.000	0.000
145	A	193	THR	0	-0.043	-0.007	43.263	0.002	0.002	0.000	0.000	0.000	0.000
146	A	194	TYR	0	-0.017	-0.015	39.456	0.003	0.003	0.000	0.000	0.000	0.000
147	A	195	GLY	0	-0.016	-0.001	45.486	0.001	0.001	0.000	0.000	0.000	0.000
148	A	196	SER	0	-0.024	-0.039	47.921	0.000	0.000	0.000	0.000	0.000	0.000
149	A	197	GLU	-1	-0.924	-0.962	49.228	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	198	VAL	0	-0.046	-0.028	47.449	0.000	0.000	0.000	0.000	0.000	0.000
151	A	199	LEU	0	0.001	0.017	47.940	0.000	0.000	0.000	0.000	0.000	0.000
152	A	200	PRO	0	-0.023	0.001	51.229	0.000	0.000	0.000	0.000	0.000	0.000
153	A	201	ASN	0	-0.061	-0.038	54.601	0.000	0.000	0.000	0.000	0.000	0.000
154	A	202	HIS	0	-0.024	-0.004	52.533	0.001	0.001	0.000	0.000	0.000	0.000
155	A	203	GLU	-1	-0.826	-0.908	55.577	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	204	ASN	0	-0.019	-0.018	54.210	0.000	0.000	0.000	0.000	0.000	0.000
157	A	205	SER	0	0.002	-0.016	51.338	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	206	LYS	1	0.834	0.910	52.665	0.007	0.007	0.000	0.000	0.000	0.000
159	A	207	ALA	0	-0.035	-0.011	54.664	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	208	ILE	0	-0.051	-0.005	49.831	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	209	PHE	0	0.047	-0.002	46.519	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	210	TRP	0	-0.016	-0.011	49.972	0.000	0.000	0.000	0.000	0.000	0.000
163	A	211	LYS	1	0.881	0.945	53.943	0.016	0.016	0.000	0.000	0.000	0.000
164	A	212	GLU	-1	-0.946	-0.979	56.459	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	213	GLY	0	-0.030	-0.014	58.989	0.000	0.000	0.000	0.000	0.000	0.000
166	A	214	GLU	-1	-0.823	-0.874	54.403	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	215	PRO	0	0.030	0.029	49.886	0.000	0.000	0.000	0.000	0.000	0.000
168	A	216	LEU	0	-0.018	-0.004	49.240	0.000	0.000	0.000	0.000	0.000	0.000
169	A	217	LYS	1	0.850	0.899	48.784	0.014	0.014	0.000	0.000	0.000	0.000
170	A	218	LYS	1	0.829	0.881	42.780	0.029	0.029	0.000	0.000	0.000	0.000
171	A	219	GLY	0	-0.051	-0.019	47.184	0.001	0.001	0.000	0.000	0.000	0.000
172	A	220	ASP	-1	-0.830	-0.910	49.015	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	221	THR	0	-0.048	-0.021	48.778	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	222	LEU	0	-0.002	0.009	45.680	0.001	0.001	0.000	0.000	0.000	0.000
175	A	223	VAL	0	0.005	0.005	48.293	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	224	GLN	0	-0.049	-0.034	44.949	0.002	0.002	0.000	0.000	0.000	0.000
177	A	225	ALA	0	0.049	0.010	50.045	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	226	ASN	0	0.001	-0.008	52.501	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	227	LEU	0	0.045	0.036	44.694	0.000	0.000	0.000	0.000	0.000	0.000
180	A	228	ALA	0	-0.002	0.000	48.455	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	229	LYS	1	0.871	0.929	49.668	0.017	0.017	0.000	0.000	0.000	0.000
182	A	230	SER	0	0.012	-0.022	48.303	0.000	0.000	0.000	0.000	0.000	0.000
183	A	231	LEU	0	-0.040	-0.026	43.505	0.000	0.000	0.000	0.000	0.000	0.000
184	A	232	GLU	-1	-0.862	-0.925	46.852	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	233	MET	0	-0.028	-0.001	49.459	0.000	0.000	0.000	0.000	0.000	0.000
186	A	234	ILE	0	0.006	0.005	43.823	0.000	0.000	0.000	0.000	0.000	0.000
187	A	235	ALA	0	-0.066	-0.027	45.341	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	236	GLU	-1	-0.952	-0.977	46.363	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	237	ASN	0	-0.073	-0.046	49.530	0.000	0.000	0.000	0.000	0.000	0.000
190	A	238	GLY	0	0.011	0.025	45.369	0.001	0.001	0.000	0.000	0.000	0.000
191	A	239	PRO	0	0.021	-0.018	42.626	0.001	0.001	0.000	0.000	0.000	0.000
192	A	240	ASP	-1	-0.784	-0.885	44.767	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	241	GLU	-1	-0.778	-0.883	48.047	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	242	PHE	0	-0.009	-0.015	44.943	0.001	0.001	0.000	0.000	0.000	0.000
195	A	243	TYR	0	-0.059	-0.055	42.199	0.000	0.000	0.000	0.000	0.000	0.000
196	A	244	LYS	1	0.792	0.864	48.304	0.012	0.012	0.000	0.000	0.000	0.000
197	A	245	GLY	0	-0.015	0.021	51.341	0.000	0.000	0.000	0.000	0.000	0.000
198	A	246	THR	0	-0.040	-0.034	53.237	0.001	0.001	0.000	0.000	0.000	0.000
199	A	247	ILE	0	0.031	0.026	48.086	0.001	0.001	0.000	0.000	0.000	0.000
200	A	248	ALA	0	0.024	0.033	50.874	0.001	0.001	0.000	0.000	0.000	0.000
201	A	249	GLU	-1	-0.862	-0.916	51.729	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	250	GLN	0	-0.006	-0.011	53.189	0.000	0.000	0.000	0.000	0.000	0.000
203	A	251	ILE	0	-0.018	-0.013	47.756	0.001	0.001	0.000	0.000	0.000	0.000
204	A	252	ALA	0	-0.005	-0.005	51.997	0.001	0.001	0.000	0.000	0.000	0.000
205	A	253	GLN	0	-0.035	-0.036	54.366	0.001	0.001	0.000	0.000	0.000	0.000
206	A	254	GLU	-1	-0.863	-0.903	53.565	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	255	MET	0	-0.091	-0.013	49.815	0.001	0.001	0.000	0.000	0.000	0.000
208	A	256	GLN	0	-0.052	-0.030	54.469	0.001	0.001	0.000	0.000	0.000	0.000
209	A	257	LYS	1	0.792	0.902	57.591	0.007	0.007	0.000	0.000	0.000	0.000
210	A	258	ASN	0	-0.041	-0.023	54.521	0.001	0.001	0.000	0.000	0.000	0.000
211	A	259	GLY	0	0.040	0.003	55.636	0.000	0.000	0.000	0.000	0.000	0.000
212	A	260	GLY	0	0.048	0.021	52.505	0.000	0.000	0.000	0.000	0.000	0.000
213	A	261	LEU	0	-0.072	-0.066	50.487	0.001	0.001	0.000	0.000	0.000	0.000
214	A	262	ILE	0	-0.040	-0.001	47.503	0.000	0.000	0.000	0.000	0.000	0.000
215	A	263	THR	0	0.003	-0.018	50.933	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	264	LYS	1	0.919	0.931	51.661	0.007	0.007	0.000	0.000	0.000	0.000
217	A	265	GLU	-1	-0.880	-0.950	52.041	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	266	ASP	-1	-0.802	-0.888	48.187	0.000	0.000	0.000	0.000	0.000	0.000
219	A	267	LEU	0	-0.052	-0.019	46.983	0.000	0.000	0.000	0.000	0.000	0.000
220	A	268	ALA	0	0.024	0.014	47.285	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	269	ALA	0	-0.030	0.001	47.356	0.000	0.000	0.000	0.000	0.000	0.000
222	A	270	TYR	0	-0.050	-0.031	38.472	0.001	0.001	0.000	0.000	0.000	0.000
223	A	271	LYS	1	0.881	0.934	40.420	0.003	0.003	0.000	0.000	0.000	0.000
224	A	272	ALA	0	0.020	0.028	35.561	0.002	0.002	0.000	0.000	0.000	0.000
225	A	273	VAL	0	-0.048	-0.039	34.153	0.001	0.001	0.000	0.000	0.000	0.000
226	A	274	GLU	-1	-0.713	-0.777	30.145	-0.027	-0.027	0.000	0.000	0.000	0.000
227	A	275	ARG	1	0.802	0.873	29.312	0.000	0.000	0.000	0.000	0.000	0.000
228	A	276	THR	0	0.024	0.000	24.873	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	277	PRO	0	-0.004	0.005	21.890	0.006	0.006	0.000	0.000	0.000	0.000
230	A	278	ILE	0	-0.020	0.012	20.414	0.005	0.005	0.000	0.000	0.000	0.000
231	A	279	SER	0	-0.011	-0.018	17.660	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	280	GLY	0	0.002	-0.004	15.664	0.016	0.016	0.000	0.000	0.000	0.000
233	A	281	ASP	-1	-0.906	-0.947	9.803	0.174	0.174	0.000	0.000	0.000	0.000
234	A	282	TYR	0	-0.025	-0.030	9.119	0.111	0.111	0.000	0.000	0.000	0.000
235	A	283	ARG	1	0.846	0.906	4.063	-1.154	-1.048	-0.001	-0.018	-0.087	0.000
236	A	284	GLY	0	-0.009	0.006	4.769	-0.216	-0.084	-0.001	-0.006	-0.125	0.000
237	A	285	TYR	0	-0.028	-0.001	4.301	-0.241	-0.152	-0.001	-0.009	-0.078	0.000
238	A	286	GLN	0	-0.078	-0.045	8.534	0.045	0.045	0.000	0.000	0.000	0.000
239	A	287	VAL	0	0.002	0.003	12.301	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	288	TYR	0	0.004	-0.008	14.760	0.021	0.021	0.000	0.000	0.000	0.000
241	A	289	SER	0	0.044	-0.002	18.346	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	290	MET	0	-0.007	0.028	21.272	0.000	0.000	0.000	0.000	0.000	0.000
243	A	291	PRO	0	0.014	0.005	25.057	0.008	0.008	0.000	0.000	0.000	0.000
244	A	292	PRO	0	0.021	0.039	26.891	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	293	PRO	0	-0.044	-0.034	30.069	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	294	SER	0	0.048	-0.021	26.924	0.002	0.002	0.000	0.000	0.000	0.000
247	A	295	SER	0	-0.077	-0.058	28.521	0.005	0.005	0.000	0.000	0.000	0.000
248	A	296	GLY	0	0.023	-0.011	25.252	0.007	0.007	0.000	0.000	0.000	0.000
249	A	297	GLY	0	0.072	0.036	22.462	0.006	0.006	0.000	0.000	0.000	0.000
250	A	298	ILE	0	-0.028	-0.028	21.336	0.007	0.007	0.000	0.000	0.000	0.000
251	A	299	HIS	0	0.024	0.008	21.311	0.005	0.005	0.000	0.000	0.000	0.000
252	A	300	ILE	0	0.045	0.040	17.413	0.012	0.012	0.000	0.000	0.000	0.000
253	A	301	VAL	0	0.011	0.011	16.254	0.016	0.016	0.000	0.000	0.000	0.000
254	A	302	GLN	0	-0.016	0.004	16.778	0.021	0.021	0.000	0.000	0.000	0.000
255	A	303	ILE	0	0.003	0.015	17.124	0.027	0.027	0.000	0.000	0.000	0.000
256	A	304	LEU	0	0.012	0.017	12.211	0.032	0.032	0.000	0.000	0.000	0.000
257	A	305	ASN	0	-0.005	-0.027	13.311	0.082	0.082	0.000	0.000	0.000	0.000
258	A	306	ILE	0	-0.039	-0.010	14.465	0.056	0.056	0.000	0.000	0.000	0.000
259	A	307	LEU	0	0.056	0.011	12.916	0.047	0.047	0.000	0.000	0.000	0.000
260	A	308	GLU	-1	-0.823	-0.892	8.801	0.655	0.655	0.000	0.000	0.000	0.000
261	A	309	ASN	0	-0.108	-0.056	10.393	0.185	0.185	0.000	0.000	0.000	0.000
262	A	310	PHE	0	0.009	0.011	12.131	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	311	ASP	-1	-0.875	-0.933	9.300	1.381	1.381	0.000	0.000	0.000	0.000
264	A	312	MET	0	-0.008	0.000	9.966	-0.110	-0.110	0.000	0.000	0.000	0.000
265	A	313	LYS	1	1.014	1.020	7.795	0.160	0.160	0.000	0.000	0.000	0.000
266	A	314	LYS	1	0.769	0.874	9.883	-0.989	-0.989	0.000	0.000	0.000	0.000
267	A	315	TYR	0	0.018	0.005	12.322	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	316	GLY	0	0.063	0.033	13.870	0.008	0.008	0.000	0.000	0.000	0.000
269	A	317	PHE	0	0.067	0.019	14.951	0.026	0.026	0.000	0.000	0.000	0.000
270	A	318	GLY	0	-0.016	0.002	16.840	0.000	0.000	0.000	0.000	0.000	0.000
271	A	319	SER	0	-0.017	-0.010	17.429	0.008	0.008	0.000	0.000	0.000	0.000
272	A	320	ALA	0	0.063	0.011	20.314	0.007	0.007	0.000	0.000	0.000	0.000
273	A	321	ASP	-1	-0.884	-0.942	18.864	0.190	0.190	0.000	0.000	0.000	0.000
274	A	322	ALA	0	0.029	0.019	16.140	0.012	0.012	0.000	0.000	0.000	0.000
275	A	323	MET	0	-0.038	-0.018	17.531	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	324	GLN	0	0.009	0.012	20.510	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	325	ILE	0	-0.050	-0.008	16.150	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	326	MET	0	0.008	0.011	16.648	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	327	ALA	0	0.029	0.035	18.989	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	328	GLU	-1	-0.700	-0.827	22.336	0.107	0.107	0.000	0.000	0.000	0.000
281	A	329	ALA	0	-0.008	-0.010	18.981	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	330	GLU	-1	-0.841	-0.967	20.611	0.074	0.074	0.000	0.000	0.000	0.000
283	A	331	LYS	1	0.797	0.894	22.599	-0.107	-0.107	0.000	0.000	0.000	0.000
284	A	332	TYR	0	0.043	0.002	23.532	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	333	ALA	0	0.013	0.017	22.265	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	334	TYR	0	-0.068	-0.061	24.363	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	335	ALA	0	0.009	0.001	27.247	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	336	ASP	-1	-0.781	-0.863	26.088	0.101	0.101	0.000	0.000	0.000	0.000
289	A	337	ARG	1	0.856	0.925	27.073	-0.045	-0.045	0.000	0.000	0.000	0.000
290	A	338	SER	0	-0.011	-0.003	29.116	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	339	GLU	-1	-0.892	-0.928	32.281	0.050	0.050	0.000	0.000	0.000	0.000
292	A	340	TYR	0	-0.074	-0.035	29.103	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	341	LEU	0	-0.033	0.001	33.381	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	349	VAL	0	0.025	-0.002	32.213	0.000	0.000	0.000	0.000	0.000	0.000
295	A	350	PRO	0	0.009	0.007	30.190	0.000	0.000	0.000	0.000	0.000	0.000
296	A	351	TRP	0	0.037	0.009	27.773	0.001	0.001	0.000	0.000	0.000	0.000
297	A	352	GLN	0	0.027	-0.004	25.453	0.009	0.009	0.000	0.000	0.000	0.000
298	A	353	ALA	0	-0.006	0.006	24.628	0.007	0.007	0.000	0.000	0.000	0.000
299	A	354	LEU	0	-0.023	0.007	24.037	0.011	0.011	0.000	0.000	0.000	0.000
300	A	355	THR	0	0.041	0.018	20.169	0.013	0.013	0.000	0.000	0.000	0.000
301	A	356	ASN	0	-0.059	-0.033	19.292	0.030	0.030	0.000	0.000	0.000	0.000
302	A	357	LYS	1	0.870	0.905	11.372	-0.381	-0.381	0.000	0.000	0.000	0.000
303	A	358	ALA	0	-0.015	0.001	17.815	0.023	0.023	0.000	0.000	0.000	0.000
304	A	359	TYR	0	-0.055	-0.054	20.170	0.008	0.008	0.000	0.000	0.000	0.000
305	A	360	ALA	0	0.050	0.037	17.693	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	361	LYS	1	0.823	0.890	16.782	-0.324	-0.324	0.000	0.000	0.000	0.000
307	A	362	SER	0	-0.087	-0.053	18.774	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	363	ILE	0	0.047	0.012	21.214	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	364	ALA	0	-0.030	-0.014	17.509	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	365	ASP	-1	-0.840	-0.901	19.575	0.300	0.300	0.000	0.000	0.000	0.000
311	A	366	GLN	0	-0.079	-0.032	21.585	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	367	ILE	0	-0.047	-0.015	19.702	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	368	ASP	-1	-0.812	-0.902	22.526	0.180	0.180	0.000	0.000	0.000	0.000
314	A	369	ILE	0	-0.003	0.000	19.035	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	370	ASN	0	-0.056	-0.050	22.672	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	371	LYS	1	0.819	0.912	26.263	-0.113	-0.113	0.000	0.000	0.000	0.000
317	A	372	ALA	0	-0.006	0.015	27.116	0.009	0.009	0.000	0.000	0.000	0.000
318	A	373	LYN	0	-0.018	-0.012	25.559	0.001	0.001	0.000	0.000	0.000	0.000
319	A	374	PRO	0	-0.006	0.010	30.077	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	375	SER	0	0.011	-0.022	31.511	0.004	0.004	0.000	0.000	0.000	0.000
321	A	376	SER	0	-0.027	-0.015	32.569	0.000	0.000	0.000	0.000	0.000	0.000
322	A	377	GLU	-1	-0.962	-0.987	33.818	0.077	0.077	0.000	0.000	0.000	0.000
323	A	378	ILE	0	-0.028	0.016	28.874	0.002	0.002	0.000	0.000	0.000	0.000
324	A	379	ARG	1	0.831	0.890	28.845	-0.090	-0.090	0.000	0.000	0.000	0.000
325	A	380	PRO	0	-0.003	-0.002	34.636	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	381	GLY	0	0.100	0.071	36.448	0.000	0.000	0.000	0.000	0.000	0.000
327	A	382	LYS	1	0.724	0.809	36.336	-0.051	-0.051	0.000	0.000	0.000	0.000
328	A	383	LEU	0	0.010	0.022	38.304	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	384	ALA	0	0.023	0.016	34.199	0.002	0.002	0.000	0.000	0.000	0.000
330	A	385	PRO	0	-0.025	-0.019	36.251	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	386	TYR	0	-0.022	-0.022	36.777	0.001	0.001	0.000	0.000	0.000	0.000
332	A	387	GLU	-1	-0.788	-0.868	32.031	0.014	0.014	0.000	0.000	0.000	0.000
333	A	388	SER	0	0.003	0.004	35.745	0.001	0.001	0.000	0.000	0.000	0.000
334	A	389	ASN	0	-0.029	-0.019	33.025	0.003	0.003	0.000	0.000	0.000	0.000
335	A	390	GLN	0	0.003	-0.018	33.200	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	391	ALA	0	0.026	0.016	32.003	0.002	0.002	0.000	0.000	0.000	0.000
337	A	392	THR	0	-0.035	-0.015	31.313	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	393	HIS	0	0.033	0.036	23.615	0.011	0.011	0.000	0.000	0.000	0.000
339	A	394	TYR	0	-0.006	-0.009	27.111	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	395	SER	0	-0.047	-0.042	22.527	0.003	0.003	0.000	0.000	0.000	0.000
341	A	396	VAL	0	0.000	0.004	24.173	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	397	VAL	0	0.015	0.008	20.039	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	398	ASP	-1	-0.718	-0.835	23.310	-0.100	-0.100	0.000	0.000	0.000	0.000
344	A	399	LYS	1	0.946	0.946	23.600	0.084	0.084	0.000	0.000	0.000	0.000
345	A	400	ASP	-1	-0.965	-0.969	24.097	-0.103	-0.103	0.000	0.000	0.000	0.000
346	A	401	GLY	0	0.000	0.004	20.984	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	402	ASN	0	-0.134	-0.081	20.777	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	403	ALA	0	0.030	0.012	20.340	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	404	VAL	0	-0.015	-0.020	22.313	0.009	0.009	0.000	0.000	0.000	0.000
350	A	405	ALA	0	0.006	0.008	22.340	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	406	VAL	0	0.001	0.002	24.473	0.008	0.008	0.000	0.000	0.000	0.000
352	A	407	THR	0	-0.010	-0.026	26.765	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	408	TYR	0	-0.112	-0.071	29.226	0.004	0.004	0.000	0.000	0.000	0.000
354	A	409	THR	0	0.039	-0.013	33.002	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	410	LEU	0	0.055	0.042	35.990	0.001	0.001	0.000	0.000	0.000	0.000
356	A	411	ASN	0	-0.050	0.005	38.202	0.000	0.000	0.000	0.000	0.000	0.000
357	A	412	THR	0	0.048	0.039	38.421	0.000	0.000	0.000	0.000	0.000	0.000
358	A	413	THR	0	0.017	0.024	40.367	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	414	PHE	0	0.008	0.010	41.215	0.001	0.001	0.000	0.000	0.000	0.000
360	A	415	GLY	0	-0.021	-0.019	42.475	0.000	0.000	0.000	0.000	0.000	0.000
361	A	416	THR	0	-0.080	-0.076	43.733	0.001	0.001	0.000	0.000	0.000	0.000
362	A	417	GLY	0	0.048	0.032	46.749	0.001	0.001	0.000	0.000	0.000	0.000
363	A	418	ILE	0	-0.011	0.004	48.435	0.000	0.000	0.000	0.000	0.000	0.000
364	A	419	VAL	0	0.020	0.008	49.105	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	420	ALA	0	0.018	0.003	49.917	0.001	0.001	0.000	0.000	0.000	0.000
366	A	421	GLY	0	0.070	0.058	51.632	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	422	GLU	-1	-0.910	-0.969	54.311	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	423	SER	0	-0.023	-0.021	50.386	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	424	GLY	0	0.011	0.002	50.243	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	425	ILE	0	-0.022	0.004	45.063	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	426	LEU	0	0.016	0.029	44.839	0.001	0.001	0.000	0.000	0.000	0.000
372	A	427	LEU	0	0.014	0.010	44.986	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	428	ASN	0	-0.042	-0.022	41.587	0.002	0.002	0.000	0.000	0.000	0.000
374	A	429	ASN	0	0.073	0.019	43.058	0.000	0.000	0.000	0.000	0.000	0.000
375	A	430	GLN	0	-0.048	-0.022	37.913	0.001	0.001	0.000	0.000	0.000	0.000
376	A	431	MET	0	-0.025	-0.010	42.189	0.001	0.001	0.000	0.000	0.000	0.000
377	A	459	ARG	1	0.823	0.896	35.977	0.002	0.002	0.000	0.000	0.000	0.000
378	A	460	PRO	0	-0.031	-0.019	37.555	0.002	0.002	0.000	0.000	0.000	0.000
379	A	461	LEU	0	0.033	0.027	32.660	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	462	SER	0	0.055	0.032	31.861	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	463	SER	0	-0.071	-0.050	27.870	0.005	0.005	0.000	0.000	0.000	0.000
382	A	464	MET	0	-0.006	0.025	26.907	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	465	SER	0	-0.018	-0.012	23.035	0.007	0.007	0.000	0.000	0.000	0.000
384	A	466	PRO	0	0.031	0.054	22.790	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	467	THR	0	-0.005	-0.023	17.327	0.013	0.013	0.000	0.000	0.000	0.000
386	A	468	ILE	0	-0.027	-0.008	16.810	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	469	VAL	0	-0.010	-0.004	11.021	0.022	0.022	0.000	0.000	0.000	0.000
388	A	470	VAL	0	-0.031	-0.021	12.075	-0.024	-0.024	0.000	0.000	0.000	0.000
389	A	471	LYS	1	0.927	0.962	4.304	1.256	1.315	-0.001	-0.003	-0.055	0.000
390	A	472	ASP	-1	-0.865	-0.918	5.961	-0.824	-0.824	0.000	0.000	0.000	0.000
391	A	473	GLY	0	0.002	0.007	8.687	0.031	0.031	0.000	0.000	0.000	0.000
392	A	474	LYS	1	0.901	0.940	11.724	0.311	0.311	0.000	0.000	0.000	0.000
393	A	475	THR	0	0.013	-0.007	12.629	-0.018	-0.018	0.000	0.000	0.000	0.000
394	A	476	TRP	0	0.014	0.006	9.575	-0.013	-0.013	0.000	0.000	0.000	0.000
395	A	477	LEU	0	0.053	0.023	13.050	-0.013	-0.013	0.000	0.000	0.000	0.000
396	A	478	VAL	0	-0.020	0.018	15.043	0.025	0.025	0.000	0.000	0.000	0.000
397	A	479	THR	0	0.028	-0.016	17.828	0.000	0.000	0.000	0.000	0.000	0.000
398	A	480	GLY	0	0.034	0.004	20.268	0.009	0.009	0.000	0.000	0.000	0.000
399	A	481	SER	0	0.019	-0.019	23.112	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	482	PRO	0	0.020	0.043	25.979	0.005	0.005	0.000	0.000	0.000	0.000
401	A	483	GLY	0	0.069	0.024	28.440	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	484	GLY	0	0.019	0.020	30.085	0.005	0.005	0.000	0.000	0.000	0.000
403	A	485	SER	0	0.020	-0.015	28.953	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	486	ARG	1	0.903	0.955	26.649	-0.013	-0.013	0.000	0.000	0.000	0.000
405	A	487	ILE	0	-0.034	0.026	24.729	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	488	ILE	0	-0.027	-0.002	22.244	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	489	THR	0	0.062	0.007	21.096	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	490	THR	0	-0.007	0.003	20.589	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	491	VAL	0	-0.034	-0.013	18.774	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	492	LEU	0	-0.004	-0.002	15.876	-0.014	-0.014	0.000	0.000	0.000	0.000
411	A	493	GLN	0	0.019	-0.009	15.757	0.000	0.000	0.000	0.000	0.000	0.000
412	A	494	MET	0	-0.019	0.025	16.076	-0.016	-0.016	0.000	0.000	0.000	0.000
413	A	495	VAL	0	-0.020	0.005	12.154	-0.045	-0.045	0.000	0.000	0.000	0.000
414	A	496	VAL	0	0.027	0.010	11.612	-0.053	-0.053	0.000	0.000	0.000	0.000
415	A	497	ASN	0	-0.004	-0.015	11.471	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	498	SER	0	-0.010	-0.007	11.732	-0.047	-0.047	0.000	0.000	0.000	0.000
417	A	499	ILE	0	-0.097	-0.040	6.358	-0.150	-0.150	0.000	0.000	0.000	0.000
418	A	500	ASP	-1	-0.806	-0.882	6.918	0.125	0.125	0.000	0.000	0.000	0.000
419	A	501	TYR	0	-0.090	-0.053	8.648	-0.010	-0.010	0.000	0.000	0.000	0.000
420	A	502	GLY	0	-0.011	0.012	9.873	-0.023	-0.023	0.000	0.000	0.000	0.000
421	A	503	LEU	0	-0.045	-0.016	10.706	0.011	0.011	0.000	0.000	0.000	0.000
422	A	504	ASN	0	-0.015	-0.008	13.501	-0.013	-0.013	0.000	0.000	0.000	0.000
423	A	505	VAL	0	0.044	-0.001	15.345	0.034	0.034	0.000	0.000	0.000	0.000
424	A	506	ALA	0	0.032	0.015	17.133	0.030	0.030	0.000	0.000	0.000	0.000
425	A	507	GLU	-1	-0.858	-0.928	16.874	-0.199	-0.199	0.000	0.000	0.000	0.000
426	A	508	ALA	0	-0.042	-0.019	15.934	0.027	0.027	0.000	0.000	0.000	0.000
427	A	509	THR	0	-0.046	-0.031	17.997	0.028	0.028	0.000	0.000	0.000	0.000
428	A	510	ASN	0	-0.021	-0.030	21.379	0.025	0.025	0.000	0.000	0.000	0.000
429	A	511	ALA	0	-0.013	0.023	19.873	0.010	0.010	0.000	0.000	0.000	0.000
430	A	512	PRO	0	-0.048	-0.021	21.933	0.005	0.005	0.000	0.000	0.000	0.000
431	A	513	ARG	1	0.831	0.904	22.122	0.043	0.043	0.000	0.000	0.000	0.000
432	A	514	PHE	0	-0.043	-0.053	19.141	0.002	0.002	0.000	0.000	0.000	0.000
433	A	515	HIS	0	0.006	0.014	23.445	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	516	HIS	0	-0.014	0.011	24.804	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	517	GLN	0	0.004	0.000	25.894	0.001	0.001	0.000	0.000	0.000	0.000
436	A	518	TRP	0	0.053	0.020	28.454	0.000	0.000	0.000	0.000	0.000	0.000
437	A	519	LEU	0	0.001	0.040	30.008	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	520	PRO	0	-0.010	-0.020	33.278	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	521	ASP	-1	-0.740	-0.882	31.414	0.073	0.073	0.000	0.000	0.000	0.000
440	A	522	GLU	-1	-0.862	-0.907	31.259	0.032	0.032	0.000	0.000	0.000	0.000
441	A	523	LEU	0	0.004	0.019	24.754	0.001	0.001	0.000	0.000	0.000	0.000
442	A	524	ARG	1	0.878	0.936	28.530	-0.020	-0.020	0.000	0.000	0.000	0.000
443	A	525	VAL	0	-0.004	-0.009	26.319	0.003	0.003	0.000	0.000	0.000	0.000
444	A	526	GLU	-1	-0.692	-0.801	26.395	-0.017	-0.017	0.000	0.000	0.000	0.000
445	A	527	LYS	1	0.944	0.944	28.789	0.009	0.009	0.000	0.000	0.000	0.000
446	A	528	GLY	0	0.038	0.014	27.587	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	529	PHE	0	0.018	0.022	21.945	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	530	SER	0	-0.035	-0.036	25.948	0.001	0.001	0.000	0.000	0.000	0.000
449	A	531	PRO	0	0.077	0.014	27.815	0.007	0.007	0.000	0.000	0.000	0.000
450	A	532	ASP	-1	-0.862	-0.904	28.191	0.038	0.038	0.000	0.000	0.000	0.000
451	A	533	THR	0	-0.006	-0.009	23.889	0.011	0.011	0.000	0.000	0.000	0.000
452	A	534	LEU	0	0.006	-0.005	26.669	0.008	0.008	0.000	0.000	0.000	0.000
453	A	535	LYS	1	0.847	0.919	28.869	-0.043	-0.043	0.000	0.000	0.000	0.000
454	A	536	LEU	0	-0.020	-0.002	25.979	0.004	0.004	0.000	0.000	0.000	0.000
455	A	537	LEU	0	0.031	0.012	23.828	0.007	0.007	0.000	0.000	0.000	0.000
456	A	538	GLU	-1	-0.863	-0.921	27.659	0.049	0.049	0.000	0.000	0.000	0.000
457	A	539	ALA	0	-0.038	-0.012	30.675	0.000	0.000	0.000	0.000	0.000	0.000
458	A	540	LYS	1	0.850	0.938	23.310	-0.152	-0.152	0.000	0.000	0.000	0.000
459	A	541	GLY	0	-0.027	-0.002	29.390	0.005	0.005	0.000	0.000	0.000	0.000
460	A	542	GLN	0	-0.046	-0.030	25.812	-0.011	-0.011	0.000	0.000	0.000	0.000
461	A	543	LYS	1	0.799	0.874	30.182	-0.065	-0.065	0.000	0.000	0.000	0.000
462	A	544	VAL	0	0.021	0.014	29.247	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	545	ALA	0	-0.007	0.004	31.305	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	546	LEU	0	-0.039	-0.015	31.771	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	547	LYS	1	0.790	0.869	32.251	-0.029	-0.029	0.000	0.000	0.000	0.000
466	A	548	GLU	-1	-0.929	-0.961	32.610	0.000	0.000	0.000	0.000	0.000	0.000
467	A	549	ALA	0	0.022	0.012	30.088	0.003	0.003	0.000	0.000	0.000	0.000
468	A	550	MET	0	-0.057	-0.022	26.033	0.004	0.004	0.000	0.000	0.000	0.000
469	A	551	GLY	0	0.029	0.019	27.063	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	552	SER	0	0.000	-0.021	27.272	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	553	THR	0	-0.049	-0.022	22.002	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	554	GLN	0	-0.030	-0.009	23.940	-0.011	-0.011	0.000	0.000	0.000	0.000
473	A	555	SER	0	0.008	0.027	19.003	0.005	0.005	0.000	0.000	0.000	0.000
474	A	556	ILE	0	-0.007	-0.009	19.066	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	557	MET	0	-0.054	-0.007	12.851	-0.017	-0.017	0.000	0.000	0.000	0.000
476	A	558	VAL	0	-0.048	-0.021	14.736	0.015	0.015	0.000	0.000	0.000	0.000
477	A	559	GLY	0	0.051	0.020	13.465	-0.052	-0.052	0.000	0.000	0.000	0.000
478	A	560	PRO	0	-0.063	-0.046	11.210	0.040	0.040	0.000	0.000	0.000	0.000
479	A	561	ASP	-1	-0.934	-0.981	14.032	-0.280	-0.280	0.000	0.000	0.000	0.000
480	A	562	GLY	0	-0.005	0.006	17.263	0.025	0.025	0.000	0.000	0.000	0.000
481	A	563	GLU	-1	-0.810	-0.863	17.851	-0.176	-0.176	0.000	0.000	0.000	0.000
482	A	564	LEU	0	-0.022	-0.015	17.765	-0.023	-0.023	0.000	0.000	0.000	0.000
483	A	565	TYR	0	0.004	-0.010	16.440	0.001	0.001	0.000	0.000	0.000	0.000
484	A	566	GLY	0	0.049	-0.004	19.110	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	567	ALA	0	-0.038	-0.006	21.221	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	568	SER	0	0.069	0.043	22.914	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	569	ASP	-1	-0.753	-0.858	25.764	-0.050	-0.050	0.000	0.000	0.000	0.000
488	A	570	PRO	0	0.030	0.033	26.077	0.003	0.003	0.000	0.000	0.000	0.000
489	A	571	ARG	1	0.655	0.771	24.615	0.041	0.041	0.000	0.000	0.000	0.000
490	A	572	SER	0	-0.054	-0.004	30.516	0.006	0.006	0.000	0.000	0.000	0.000
491	A	573	VAL	0	0.022	0.015	32.300	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	574	ASP	-1	-0.845	-0.940	34.929	-0.036	-0.036	0.000	0.000	0.000	0.000
493	A	575	ASP	-1	-0.820	-0.886	29.462	-0.060	-0.060	0.000	0.000	0.000	0.000
494	A	576	LEU	0	-0.012	-0.021	30.214	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	577	THR	0	-0.009	0.003	23.982	-0.004	-0.004	0.000	0.000	0.000	0.000
496	A	578	ALA	0	0.009	0.003	27.334	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	579	GLY	0	0.062	0.018	27.000	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	580	TYR	0	-0.031	-0.007	27.484	-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:29:ALA)