FMO DATABASE

FMODB ID: V5631

Calculation Name: 5GLH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GLH

Chain ID: A

ChEMBL ID:

UniProt ID: P05305

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	455
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7826120.063561
FMO2-HF: Nuclear repulsion	7643951.727094
FMO2-HF: Total energy	-182168.336466
FMO2-MP2: Total energy	-182696.001415

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:88:PRO)

Summations of interaction energy for fragment #1(A:88:PRO)

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.
-7.159	-1.78	0.38	-2.317	-3.443	0

Interaction energy analysis for fragmet #1(A:88:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.010

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	90	CYS	0	-0.068	-0.003	3.864	-1.389	0.147	-0.003	-0.852	-0.681	0.003
4	A	91	GLN	0	0.043	0.003	6.630	0.080	0.080	0.000	0.000	0.000	0.000
5	A	92	GLY	0	0.036	-0.003	10.402	-0.056	-0.056	0.000	0.000	0.000	0.000
6	A	93	PRO	0	-0.039	-0.038	9.794	0.000	0.000	0.000	0.000	0.000	0.000
7	A	94	ILE	0	-0.004	0.009	12.953	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	95	GLU	-1	-0.884	-0.924	16.034	0.079	0.079	0.000	0.000	0.000	0.000
9	A	96	ILE	0	0.003	-0.003	17.822	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	97	LYS	1	0.960	0.979	19.857	-0.104	-0.104	0.000	0.000	0.000	0.000
11	A	98	GLU	-1	-0.783	-0.895	23.164	0.036	0.036	0.000	0.000	0.000	0.000
12	A	99	THR	0	-0.034	-0.015	26.216	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	100	PHE	0	-0.029	-0.020	24.580	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	101	LYS	1	0.861	0.936	22.604	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	102	TYR	0	0.009	0.005	27.739	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	103	ILE	0	0.030	0.014	30.229	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	104	ASN	0	-0.018	-0.015	28.047	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	105	THR	0	0.074	0.046	30.270	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	106	VAL	0	0.021	0.022	32.115	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	107	VAL	0	-0.027	-0.017	32.971	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	108	SER	0	-0.006	-0.023	31.757	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	109	CYS	0	-0.028	-0.011	34.296	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	110	LEU	0	-0.021	-0.014	37.462	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	111	VAL	0	0.011	-0.001	35.997	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	112	PHE	0	0.017	0.020	37.302	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	113	VAL	0	0.042	0.023	38.984	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	114	LEU	0	0.006	0.011	42.087	0.000	0.000	0.000	0.000	0.000	0.000
28	A	115	GLY	0	0.064	0.016	41.163	0.000	0.000	0.000	0.000	0.000	0.000
29	A	116	ILE	0	0.005	0.001	41.295	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	117	ILE	0	-0.007	0.040	43.912	0.000	0.000	0.000	0.000	0.000	0.000
31	A	118	GLY	0	-0.008	-0.006	45.804	0.000	0.000	0.000	0.000	0.000	0.000
32	A	119	ASN	0	-0.016	-0.054	42.939	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	120	SER	0	-0.034	-0.060	46.601	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	121	THR	0	-0.017	-0.012	48.876	0.000	0.000	0.000	0.000	0.000	0.000
35	A	122	LEU	0	-0.036	-0.008	48.117	0.000	0.000	0.000	0.000	0.000	0.000
36	A	123	LEU	0	0.021	0.003	47.510	0.000	0.000	0.000	0.000	0.000	0.000
37	A	124	TYR	0	0.043	0.034	51.706	0.000	0.000	0.000	0.000	0.000	0.000
38	A	125	ILE	0	-0.033	-0.015	54.482	0.000	0.000	0.000	0.000	0.000	0.000
39	A	126	ILE	0	-0.047	-0.020	52.771	0.000	0.000	0.000	0.000	0.000	0.000
40	A	127	TYR	0	-0.002	-0.006	51.056	0.000	0.000	0.000	0.000	0.000	0.000
41	A	128	LYS	1	0.943	1.007	57.223	0.006	0.006	0.000	0.000	0.000	0.000
42	A	129	ASN	0	-0.011	-0.016	59.925	0.000	0.000	0.000	0.000	0.000	0.000
43	A	130	LYS	1	0.824	0.913	56.571	0.011	0.011	0.000	0.000	0.000	0.000
44	A	131	CYS	0	0.019	0.017	61.160	0.000	0.000	0.000	0.000	0.000	0.000
45	A	132	MET	0	0.040	-0.001	63.351	0.000	0.000	0.000	0.000	0.000	0.000
46	A	133	ARG	1	0.930	0.961	58.269	0.013	0.013	0.000	0.000	0.000	0.000
47	A	134	ASN	0	-0.024	-0.009	57.878	0.000	0.000	0.000	0.000	0.000	0.000
48	A	135	GLY	0	0.035	0.014	57.012	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	136	PRO	0	0.037	0.004	53.840	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	137	ASN	0	-0.019	-0.003	53.132	0.000	0.000	0.000	0.000	0.000	0.000
51	A	138	ILE	0	0.042	0.013	52.949	0.000	0.000	0.000	0.000	0.000	0.000
52	A	139	LEU	0	0.025	0.027	49.218	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	140	ILE	0	0.007	0.007	48.352	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	141	ALA	0	-0.014	-0.010	48.448	0.000	0.000	0.000	0.000	0.000	0.000
55	A	142	SER	0	0.017	0.004	45.807	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	143	LEU	0	-0.012	0.003	42.518	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	144	ALA	0	0.060	0.040	43.637	0.000	0.000	0.000	0.000	0.000	0.000
58	A	145	LEU	0	-0.040	-0.012	44.515	0.000	0.000	0.000	0.000	0.000	0.000
59	A	146	GLY	0	0.008	0.014	41.261	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	147	ASP	-1	-0.786	-0.901	39.810	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	148	LEU	0	-0.028	-0.024	39.895	0.000	0.000	0.000	0.000	0.000	0.000
62	A	149	LEU	0	-0.022	-0.015	38.492	0.000	0.000	0.000	0.000	0.000	0.000
63	A	150	HIS	0	0.026	0.002	33.544	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	151	ILE	0	-0.051	-0.024	35.522	0.000	0.000	0.000	0.000	0.000	0.000
65	A	152	VAL	0	0.003	-0.012	36.299	0.000	0.000	0.000	0.000	0.000	0.000
66	A	153	ILE	0	-0.035	-0.003	33.447	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	154	ALA	0	-0.001	0.000	31.265	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	155	ILE	0	0.009	0.037	31.010	0.000	0.000	0.000	0.000	0.000	0.000
69	A	156	PRO	0	0.012	0.001	31.959	0.001	0.001	0.000	0.000	0.000	0.000
70	A	157	ILE	0	0.008	0.010	28.582	0.001	0.001	0.000	0.000	0.000	0.000
71	A	158	ASN	0	-0.060	-0.056	26.620	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	159	VAL	0	0.043	0.024	27.454	0.002	0.002	0.000	0.000	0.000	0.000
73	A	160	TYR	0	-0.007	-0.002	28.046	0.004	0.004	0.000	0.000	0.000	0.000
74	A	161	LYS	1	0.956	0.977	20.786	0.059	0.059	0.000	0.000	0.000	0.000
75	A	162	LEU	0	-0.052	-0.011	23.802	0.000	0.000	0.000	0.000	0.000	0.000
76	A	163	LEU	0	-0.041	-0.030	24.916	0.005	0.005	0.000	0.000	0.000	0.000
77	A	164	ALA	0	-0.015	-0.008	26.699	0.003	0.003	0.000	0.000	0.000	0.000
78	A	165	GLU	-1	-0.941	-0.952	21.405	0.001	0.001	0.000	0.000	0.000	0.000
79	A	166	ASP	-1	-0.856	-0.935	22.379	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	167	TRP	0	-0.110	-0.065	24.313	0.002	0.002	0.000	0.000	0.000	0.000
81	A	168	PRO	0	0.014	0.019	25.805	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	169	PHE	0	0.002	-0.004	28.976	0.000	0.000	0.000	0.000	0.000	0.000
83	A	170	GLY	0	0.073	0.031	29.082	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	171	ALA	0	0.069	0.018	28.597	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	172	GLU	-1	-0.863	-0.943	29.603	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	173	MET	0	0.020	-0.001	31.371	0.000	0.000	0.000	0.000	0.000	0.000
87	A	174	CYS	0	-0.059	0.011	20.287	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	175	LYS	1	0.853	0.925	27.824	0.073	0.073	0.000	0.000	0.000	0.000
89	A	176	LEU	0	-0.017	-0.003	29.988	0.001	0.001	0.000	0.000	0.000	0.000
90	A	177	VAL	0	0.023	0.013	29.960	0.002	0.002	0.000	0.000	0.000	0.000
91	A	178	PRO	0	0.030	0.012	27.332	0.003	0.003	0.000	0.000	0.000	0.000
92	A	179	PHE	0	-0.004	0.004	29.695	0.001	0.001	0.000	0.000	0.000	0.000
93	A	180	ILE	0	0.028	0.004	32.655	0.002	0.002	0.000	0.000	0.000	0.000
94	A	181	GLN	0	0.014	0.021	28.830	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	182	LYS	1	0.920	0.960	26.768	0.060	0.060	0.000	0.000	0.000	0.000
96	A	183	ALA	0	0.024	0.036	32.861	0.001	0.001	0.000	0.000	0.000	0.000
97	A	184	SER	0	-0.049	-0.035	35.425	0.003	0.003	0.000	0.000	0.000	0.000
98	A	185	VAL	0	0.025	0.007	32.388	0.002	0.002	0.000	0.000	0.000	0.000
99	A	186	GLY	0	0.004	0.007	35.704	0.001	0.001	0.000	0.000	0.000	0.000
100	A	187	ILE	0	0.052	0.020	37.474	0.002	0.002	0.000	0.000	0.000	0.000
101	A	188	THR	0	-0.011	0.018	38.275	0.003	0.003	0.000	0.000	0.000	0.000
102	A	189	VAL	0	-0.005	-0.009	36.193	0.002	0.002	0.000	0.000	0.000	0.000
103	A	190	LEU	0	0.009	0.008	39.493	0.001	0.001	0.000	0.000	0.000	0.000
104	A	191	SER	0	-0.034	-0.036	42.194	0.002	0.002	0.000	0.000	0.000	0.000
105	A	192	LEU	0	0.011	0.013	40.449	0.002	0.002	0.000	0.000	0.000	0.000
106	A	193	CYS	0	-0.033	-0.006	41.621	0.001	0.001	0.000	0.000	0.000	0.000
107	A	194	ALA	0	0.052	0.027	44.639	0.001	0.001	0.000	0.000	0.000	0.000
108	A	195	LEU	0	-0.061	-0.028	47.211	0.001	0.001	0.000	0.000	0.000	0.000
109	A	196	SER	0	-0.019	-0.023	46.488	0.001	0.001	0.000	0.000	0.000	0.000
110	A	197	ILE	0	0.051	0.020	47.058	0.001	0.001	0.000	0.000	0.000	0.000
111	A	198	ASP	-1	-0.896	-0.944	50.278	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	199	ARG	1	0.842	0.921	51.344	0.012	0.012	0.000	0.000	0.000	0.000
113	A	200	TYR	0	0.042	0.018	52.199	0.001	0.001	0.000	0.000	0.000	0.000
114	A	201	ARG	1	0.889	0.943	52.019	0.017	0.017	0.000	0.000	0.000	0.000
115	A	202	ALA	0	-0.055	-0.010	56.317	0.001	0.001	0.000	0.000	0.000	0.000
116	A	203	VAL	0	-0.115	-0.059	56.992	0.001	0.001	0.000	0.000	0.000	0.000
117	A	204	ALA	0	0.052	0.013	57.382	0.000	0.000	0.000	0.000	0.000	0.000
118	A	205	SER	0	-0.044	-0.013	59.352	0.000	0.000	0.000	0.000	0.000	0.000
119	A	206	TRP	0	-0.054	-0.034	62.165	0.001	0.001	0.000	0.000	0.000	0.000
120	A	217	TRP	0	0.039	0.012	55.246	0.000	0.000	0.000	0.000	0.000	0.000
121	A	218	THR	0	0.044	0.016	54.323	0.000	0.000	0.000	0.000	0.000	0.000
122	A	219	ALA	0	0.030	0.002	52.934	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	220	VAL	0	0.027	0.015	52.555	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	221	GLU	-1	-0.822	-0.913	49.377	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	222	ILE	0	0.001	0.016	48.119	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	223	VAL	0	0.042	0.021	47.304	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	224	LEU	0	0.010	0.010	46.282	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	225	ILE	0	-0.007	-0.004	43.008	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	226	TRP	0	0.006	-0.003	42.665	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	227	VAL	0	0.008	0.011	42.271	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	228	VAL	0	0.006	0.000	40.144	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	229	SER	0	-0.052	-0.046	38.516	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	230	VAL	0	-0.005	0.003	37.291	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	231	VAL	0	0.007	-0.003	37.056	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	232	LEU	0	-0.020	-0.013	34.937	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	233	ALA	0	-0.007	0.013	32.874	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	234	VAL	0	0.000	-0.001	32.626	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	235	PRO	0	-0.012	-0.023	29.729	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	236	GLU	-1	-0.754	-0.878	26.724	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	237	ALA	0	0.002	0.003	28.396	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	238	ILE	0	-0.066	-0.034	29.018	0.000	0.000	0.000	0.000	0.000	0.000
142	A	239	GLY	0	0.030	0.013	25.689	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	240	PHE	0	-0.049	-0.027	23.324	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	241	ASP	-1	-0.878	-0.952	23.753	-0.082	-0.082	0.000	0.000	0.000	0.000
145	A	242	ILE	0	-0.062	-0.021	23.035	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	243	ILE	0	-0.027	-0.001	16.947	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	244	THR	0	-0.009	-0.011	19.574	0.007	0.007	0.000	0.000	0.000	0.000
148	A	245	MET	0	-0.039	-0.010	12.495	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	246	ASP	-1	-0.833	-0.911	15.366	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	247	TYR	0	-0.010	-0.005	8.962	0.007	0.007	0.000	0.000	0.000	0.000
151	A	248	LYS	1	0.925	0.954	11.994	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	249	GLY	0	0.022	0.004	13.348	0.001	0.001	0.000	0.000	0.000	0.000
153	A	250	SER	0	-0.034	-0.007	16.690	0.007	0.007	0.000	0.000	0.000	0.000
154	A	251	TYR	0	0.042	0.026	17.335	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	252	LEU	0	-0.018	-0.006	15.938	0.008	0.008	0.000	0.000	0.000	0.000
156	A	253	ARG	1	0.970	0.970	19.572	0.051	0.051	0.000	0.000	0.000	0.000
157	A	254	ILE	0	-0.042	-0.021	16.935	0.007	0.007	0.000	0.000	0.000	0.000
158	A	256	LEU	0	-0.048	-0.025	16.692	0.002	0.002	0.000	0.000	0.000	0.000
159	A	257	LEU	0	-0.017	0.000	20.512	0.007	0.007	0.000	0.000	0.000	0.000
160	A	258	HIS	0	0.064	0.025	19.307	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	259	PRO	0	0.009	0.000	15.728	0.004	0.004	0.000	0.000	0.000	0.000
162	A	260	VAL	0	0.008	0.020	18.365	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	261	GLN	0	-0.034	-0.006	20.847	0.023	0.023	0.000	0.000	0.000	0.000
164	A	262	LYS	1	0.984	1.001	24.515	0.075	0.075	0.000	0.000	0.000	0.000
165	A	263	THR	0	-0.040	-0.041	27.224	0.009	0.009	0.000	0.000	0.000	0.000
166	A	264	ALA	0	0.080	0.047	27.006	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	265	PHE	0	0.031	0.010	27.383	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	266	MET	0	0.028	0.008	26.770	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	267	GLN	0	0.013	0.004	19.935	0.003	0.003	0.000	0.000	0.000	0.000
170	A	268	PHE	0	0.015	0.015	22.879	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	269	TYR	0	-0.016	-0.030	24.435	0.000	0.000	0.000	0.000	0.000	0.000
172	A	270	ALA	0	-0.008	-0.014	20.944	0.002	0.002	0.000	0.000	0.000	0.000
173	A	271	THR	0	-0.077	-0.027	18.789	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	272	ALA	0	0.008	0.006	20.736	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	273	LYS	1	0.893	0.960	23.171	0.096	0.096	0.000	0.000	0.000	0.000
176	A	274	ASP	-1	-0.861	-0.949	20.867	-0.090	-0.090	0.000	0.000	0.000	0.000
177	A	275	TRP	0	0.049	0.020	21.419	0.016	0.016	0.000	0.000	0.000	0.000
178	A	276	TRP	0	0.019	0.019	25.964	0.008	0.008	0.000	0.000	0.000	0.000
179	A	277	LEU	0	-0.036	-0.028	26.368	0.007	0.007	0.000	0.000	0.000	0.000
180	A	278	PHE	0	0.059	0.027	26.917	0.006	0.006	0.000	0.000	0.000	0.000
181	A	279	SER	0	-0.021	-0.020	28.946	0.006	0.006	0.000	0.000	0.000	0.000
182	A	280	PHE	0	0.027	0.008	31.495	0.005	0.005	0.000	0.000	0.000	0.000
183	A	281	TYR	0	-0.003	-0.012	32.015	0.003	0.003	0.000	0.000	0.000	0.000
184	A	282	PHE	0	0.017	0.003	31.607	0.003	0.003	0.000	0.000	0.000	0.000
185	A	283	CYS	0	-0.024	-0.009	31.398	0.004	0.004	0.000	0.000	0.000	0.000
186	A	284	LEU	0	0.002	0.022	34.457	0.003	0.003	0.000	0.000	0.000	0.000
187	A	285	PRO	0	0.009	-0.006	36.134	0.003	0.003	0.000	0.000	0.000	0.000
188	A	286	LEU	0	0.009	0.011	35.066	0.003	0.003	0.000	0.000	0.000	0.000
189	A	287	ALA	0	-0.006	0.000	38.536	0.002	0.002	0.000	0.000	0.000	0.000
190	A	288	ILE	0	0.007	-0.001	40.217	0.002	0.002	0.000	0.000	0.000	0.000
191	A	289	THR	0	0.006	-0.008	42.236	0.002	0.002	0.000	0.000	0.000	0.000
192	A	290	ALA	0	0.007	0.002	42.391	0.002	0.002	0.000	0.000	0.000	0.000
193	A	291	PHE	0	0.006	0.015	44.210	0.001	0.001	0.000	0.000	0.000	0.000
194	A	292	PHE	0	0.039	-0.001	46.132	0.001	0.001	0.000	0.000	0.000	0.000
195	A	293	TYR	0	-0.025	-0.005	47.116	0.001	0.001	0.000	0.000	0.000	0.000
196	A	294	THR	0	0.006	-0.004	47.224	0.002	0.002	0.000	0.000	0.000	0.000
197	A	295	LEU	0	0.014	0.008	49.895	0.001	0.001	0.000	0.000	0.000	0.000
198	A	296	MET	0	-0.034	0.008	51.758	0.001	0.001	0.000	0.000	0.000	0.000
199	A	297	THR	0	-0.044	-0.026	51.695	0.001	0.001	0.000	0.000	0.000	0.000
200	A	298	CYS	0	0.002	-0.004	53.368	0.001	0.001	0.000	0.000	0.000	0.000
201	A	299	GLU	-1	-0.847	-0.912	56.027	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	300	MET	0	-0.100	-0.066	55.803	0.001	0.001	0.000	0.000	0.000	0.000
203	A	301	LEU	0	-0.027	0.000	57.956	0.001	0.001	0.000	0.000	0.000	0.000
204	A	302	ARG	1	0.988	0.978	60.155	0.008	0.008	0.000	0.000	0.000	0.000
205	A	303	LYS	1	0.899	0.988	61.532	0.008	0.008	0.000	0.000	0.000	0.000
206	A	1002	ASN	0	0.007	0.019	61.787	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1003	ILE	0	0.024	0.019	64.475	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1004	PHE	0	0.044	0.027	66.394	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1005	GLU	-1	-0.872	-0.939	67.936	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	1006	MET	0	-0.075	-0.014	68.324	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1007	LEU	0	0.024	0.003	69.702	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1008	ARG	1	0.857	0.935	71.964	0.005	0.005	0.000	0.000	0.000	0.000
213	A	1009	ILE	0	-0.050	-0.016	72.516	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1010	ASP	-1	-0.781	-0.866	73.910	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	1011	GLU	-1	-0.839	-0.898	76.107	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	1012	GLY	0	0.002	0.016	77.264	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1013	LEU	0	-0.019	-0.017	74.313	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1014	ARG	1	0.800	0.895	78.092	0.004	0.004	0.000	0.000	0.000	0.000
219	A	1015	LEU	0	0.031	0.017	77.391	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1016	LYS	1	0.926	0.994	80.779	0.004	0.004	0.000	0.000	0.000	0.000
221	A	1017	ILE	0	0.017	0.009	83.913	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1018	TYR	0	-0.011	-0.025	84.941	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1019	LYS	1	0.925	0.985	86.059	0.004	0.004	0.000	0.000	0.000	0.000
224	A	1020	ASP	-1	-0.857	-0.924	83.100	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	1021	THR	0	-0.068	-0.050	84.456	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1022	GLU	-1	-0.911	-0.945	85.477	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	1023	GLY	0	0.025	0.024	87.616	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1024	TYR	0	-0.055	-0.042	85.080	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1025	TYR	0	-0.050	-0.047	86.036	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1026	THR	0	0.009	0.005	80.323	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1027	ILE	0	-0.021	-0.007	78.966	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1028	GLY	0	0.044	0.024	76.809	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1029	ILE	0	-0.042	-0.035	72.450	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1030	GLY	0	0.041	0.021	75.175	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1031	HIS	0	-0.028	-0.004	74.706	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1032	LEU	0	-0.029	-0.020	77.249	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1033	LEU	0	0.011	0.014	79.304	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1034	THR	0	0.041	0.005	81.503	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1035	LYS	1	0.972	0.996	84.318	0.004	0.004	0.000	0.000	0.000	0.000
240	A	1036	SER	0	-0.030	-0.008	86.431	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1037	PRO	0	0.085	0.027	89.664	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1038	SER	0	0.007	0.018	92.240	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1039	LEU	0	0.081	0.029	91.065	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1040	ASN	0	0.020	-0.010	90.642	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1041	ALA	0	0.029	0.019	89.491	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1042	ALA	0	0.018	0.014	86.701	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1043	LYS	1	0.947	0.970	85.734	0.005	0.005	0.000	0.000	0.000	0.000
248	A	1044	SER	0	0.023	0.023	85.988	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1045	GLU	-1	-0.937	-0.977	83.236	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	1046	LEU	0	-0.038	-0.013	80.431	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1047	ASP	-1	-0.835	-0.934	80.935	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	1048	LYS	1	0.927	0.966	79.294	0.007	0.007	0.000	0.000	0.000	0.000
253	A	1049	ALA	0	-0.062	-0.016	77.897	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1050	ILE	0	-0.055	-0.019	74.756	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1051	GLY	0	0.042	0.028	75.604	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1052	ARG	1	0.867	0.920	76.807	0.008	0.008	0.000	0.000	0.000	0.000
257	A	1053	ASN	0	-0.017	0.002	78.654	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1054	THR	0	-0.017	-0.037	79.869	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1055	ASN	0	-0.026	-0.026	82.599	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1056	GLY	0	0.050	0.033	83.965	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1057	VAL	0	-0.069	-0.030	82.507	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1058	ILE	0	0.018	0.038	76.766	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1059	THR	0	0.022	-0.019	74.797	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1060	LYS	1	0.970	0.976	70.879	0.007	0.007	0.000	0.000	0.000	0.000
265	A	1061	ASP	-1	-0.881	-0.945	69.426	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	1062	GLU	-1	-0.861	-0.948	70.846	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	1063	ALA	0	0.029	0.025	72.815	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1064	GLH	0	-0.012	-0.004	68.452	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1065	LYS	1	0.884	0.959	68.144	0.009	0.009	0.000	0.000	0.000	0.000
270	A	1066	LEU	0	0.022	0.001	69.178	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1067	PHE	0	0.023	0.022	67.283	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1068	ASN	0	0.004	-0.023	65.031	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1069	GLN	0	0.026	0.029	66.388	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1070	ASP	-1	-0.825	-0.901	68.404	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	1071	VAL	0	-0.052	-0.023	64.681	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1072	ASP	-1	-0.906	-0.947	63.225	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	1073	ALA	0	-0.071	-0.046	65.213	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1074	ALA	0	0.026	0.013	68.034	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1075	VAL	0	-0.034	-0.021	61.420	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1076	ARG	1	0.914	0.952	63.354	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1077	GLY	0	0.049	0.032	64.969	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1078	ILE	0	-0.030	-0.022	64.449	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1079	LEU	0	-0.054	-0.035	59.985	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1080	ARG	1	0.952	0.972	62.309	0.007	0.007	0.000	0.000	0.000	0.000
285	A	1081	ASN	0	0.029	0.040	65.964	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1082	ALA	0	0.057	0.015	65.983	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1083	LYS	1	0.925	0.959	66.524	0.002	0.002	0.000	0.000	0.000	0.000
288	A	1084	LEU	0	-0.036	-0.014	67.146	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1085	LYS	1	0.919	0.985	58.089	0.005	0.005	0.000	0.000	0.000	0.000
290	A	1086	PRO	0	0.023	0.020	61.160	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1087	VAL	0	0.004	-0.005	61.387	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1088	TYR	0	0.025	-0.006	60.257	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1089	ASP	-1	-0.864	-0.938	57.558	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	1090	SER	0	-0.072	-0.025	57.574	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1091	LEU	0	-0.032	-0.015	58.750	0.001	0.001	0.000	0.000	0.000	0.000
296	A	1092	ASP	-1	-0.775	-0.895	57.614	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	1093	ALA	0	-0.001	-0.015	57.209	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1094	VAL	0	-0.022	-0.003	59.130	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1095	ARG	1	0.894	0.920	61.071	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1096	ARG	1	0.877	0.964	56.360	0.004	0.004	0.000	0.000	0.000	0.000
301	A	1097	ALA	0	0.015	0.014	63.226	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1098	ALA	0	0.009	0.006	65.316	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1099	LEU	0	0.002	0.000	65.707	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1100	ILE	0	-0.011	-0.009	63.858	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1101	ASN	0	0.005	-0.003	68.292	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1102	MET	0	0.001	0.004	71.135	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1103	VAL	0	-0.026	-0.020	69.613	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1104	PHE	0	-0.007	-0.007	69.654	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1105	GLN	0	0.019	0.040	73.668	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1106	MET	0	-0.065	-0.039	75.664	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1107	GLY	0	0.061	0.042	74.967	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1108	GLU	-1	-0.887	-0.967	70.793	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	1109	THR	0	-0.023	-0.020	73.091	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1110	GLY	0	0.044	0.027	75.871	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1111	VAL	0	-0.009	-0.005	71.099	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1112	ALA	0	-0.001	-0.004	72.529	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1113	GLY	0	0.014	0.015	73.492	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1114	PHE	0	-0.050	-0.020	73.729	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1115	THR	0	0.029	0.005	72.920	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1116	ASN	0	-0.014	-0.018	72.158	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1117	SER	0	0.057	0.026	71.961	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1118	LEU	0	0.004	0.015	68.648	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1119	ARG	1	0.987	0.997	67.490	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	1120	MET	0	-0.024	-0.005	66.877	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1121	LEU	0	0.010	0.009	66.025	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1122	GLN	0	-0.001	0.009	62.436	0.000	0.000	0.000	0.000	0.000	0.000
327	A	1123	GLN	0	-0.085	-0.041	62.065	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1124	LYS	1	0.922	0.959	57.597	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1125	ARG	1	0.902	0.965	63.309	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	1126	TRP	0	0.019	0.005	61.096	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1127	ASP	-1	-0.844	-0.935	67.481	0.002	0.002	0.000	0.000	0.000	0.000
332	A	1128	GLU	-1	-0.870	-0.939	69.683	0.003	0.003	0.000	0.000	0.000	0.000
333	A	1129	ALA	0	0.032	0.002	69.910	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1130	ALA	0	-0.021	-0.008	71.697	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1131	VAL	0	0.013	0.004	73.296	0.000	0.000	0.000	0.000	0.000	0.000
336	A	1132	ASN	0	-0.032	-0.035	74.918	0.000	0.000	0.000	0.000	0.000	0.000
337	A	1133	LEU	0	-0.030	-0.023	72.171	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1134	ALA	0	0.003	0.014	76.545	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1135	LYS	1	0.935	0.979	79.252	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	1136	SER	0	-0.051	-0.017	79.349	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1137	ARG	1	1.042	0.997	78.887	0.002	0.002	0.000	0.000	0.000	0.000
342	A	1138	TRP	0	-0.018	-0.028	74.524	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1139	TYR	0	-0.008	-0.006	78.863	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1140	ASN	0	-0.046	-0.030	81.245	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1141	GLN	0	0.059	0.045	83.989	0.000	0.000	0.000	0.000	0.000	0.000
346	A	1142	THR	0	0.002	0.011	80.753	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1143	PRO	0	0.067	0.034	80.704	0.000	0.000	0.000	0.000	0.000	0.000
348	A	1144	ASN	0	-0.038	-0.027	79.950	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1145	ARG	1	0.857	0.920	74.637	0.003	0.003	0.000	0.000	0.000	0.000
350	A	1146	ALA	0	0.023	0.023	75.850	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1147	LYS	1	0.964	0.977	75.646	0.001	0.001	0.000	0.000	0.000	0.000
352	A	1148	ARG	1	0.892	0.980	73.316	0.003	0.003	0.000	0.000	0.000	0.000
353	A	1149	VAL	0	0.037	0.036	71.048	0.000	0.000	0.000	0.000	0.000	0.000
354	A	1150	ILE	0	-0.014	-0.011	70.802	0.000	0.000	0.000	0.000	0.000	0.000
355	A	1151	THR	0	-0.024	-0.037	70.421	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1152	THR	0	-0.032	-0.018	66.497	0.000	0.000	0.000	0.000	0.000	0.000
357	A	1153	PHE	0	-0.010	-0.017	66.489	0.000	0.000	0.000	0.000	0.000	0.000
358	A	1154	ARG	1	0.935	0.982	66.558	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	1155	THR	0	-0.003	-0.008	65.202	0.000	0.000	0.000	0.000	0.000	0.000
360	A	1156	GLY	0	-0.021	0.004	62.750	0.000	0.000	0.000	0.000	0.000	0.000
361	A	1157	THR	0	-0.054	-0.040	62.019	0.000	0.000	0.000	0.000	0.000	0.000
362	A	1158	TRP	0	0.026	-0.014	61.149	0.000	0.000	0.000	0.000	0.000	0.000
363	A	1159	ASP	-1	-0.855	-0.911	65.785	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	1160	ALA	0	-0.031	-0.006	67.950	0.000	0.000	0.000	0.000	0.000	0.000
365	A	1161	TYR	0	-0.087	-0.073	68.932	0.000	0.000	0.000	0.000	0.000	0.000
366	A	311	LEU	0	-0.038	-0.016	64.249	0.000	0.000	0.000	0.000	0.000	0.000
367	A	312	ASN	0	0.074	0.043	68.272	0.000	0.000	0.000	0.000	0.000	0.000
368	A	313	ASP	-1	-0.823	-0.933	66.328	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	314	HIS	0	0.010	0.004	65.015	0.000	0.000	0.000	0.000	0.000	0.000
370	A	315	LEU	0	-0.041	-0.026	63.610	0.000	0.000	0.000	0.000	0.000	0.000
371	A	316	LYS	1	1.001	0.999	62.077	0.001	0.001	0.000	0.000	0.000	0.000
372	A	317	GLN	0	0.006	0.000	59.932	0.000	0.000	0.000	0.000	0.000	0.000
373	A	318	ARG	1	0.924	0.955	59.213	0.007	0.007	0.000	0.000	0.000	0.000
374	A	319	ARG	1	0.871	0.912	57.944	0.006	0.006	0.000	0.000	0.000	0.000
375	A	320	GLU	-1	-0.793	-0.890	55.542	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	321	VAL	0	-0.046	-0.013	54.495	0.000	0.000	0.000	0.000	0.000	0.000
377	A	322	ALA	0	0.013	0.011	53.017	0.000	0.000	0.000	0.000	0.000	0.000
378	A	323	LYS	1	0.868	0.915	51.455	0.004	0.004	0.000	0.000	0.000	0.000
379	A	324	THR	0	0.061	0.032	49.955	0.000	0.000	0.000	0.000	0.000	0.000
380	A	325	VAL	0	-0.030	-0.016	48.773	0.000	0.000	0.000	0.000	0.000	0.000
381	A	326	PHE	0	0.012	-0.006	46.183	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	327	CYS	0	-0.037	-0.016	44.652	0.000	0.000	0.000	0.000	0.000	0.000
383	A	328	LEU	0	-0.008	0.006	43.096	0.000	0.000	0.000	0.000	0.000	0.000
384	A	329	VAL	0	0.018	0.015	40.251	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	330	LEU	0	0.012	0.006	39.462	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	331	VAL	0	-0.020	-0.012	38.593	0.001	0.001	0.000	0.000	0.000	0.000
387	A	332	PHE	0	0.007	0.021	35.594	0.000	0.000	0.000	0.000	0.000	0.000
388	A	333	ALA	0	0.004	-0.017	35.210	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	334	LEU	0	-0.009	-0.015	33.711	0.000	0.000	0.000	0.000	0.000	0.000
390	A	335	CYS	0	-0.090	-0.021	33.184	0.002	0.002	0.000	0.000	0.000	0.000
391	A	336	TRP	0	0.018	0.003	30.730	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	337	LEU	0	0.024	0.032	28.733	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	338	PRO	0	-0.005	-0.007	27.022	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	339	LEU	0	0.038	0.021	24.939	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	340	HIS	0	-0.046	-0.029	24.669	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	341	LEU	0	-0.005	-0.005	23.472	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	342	ALA	0	0.034	0.024	21.181	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	343	ARG	1	0.861	0.922	19.695	0.066	0.066	0.000	0.000	0.000	0.000
399	A	344	ILE	0	-0.014	0.000	19.766	-0.014	-0.014	0.000	0.000	0.000	0.000
400	A	345	LEU	0	0.023	0.004	17.887	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	346	LYS	1	0.943	0.979	14.322	0.163	0.163	0.000	0.000	0.000	0.000
402	A	347	LEU	0	-0.037	-0.023	14.652	-0.034	-0.034	0.000	0.000	0.000	0.000
403	A	348	THR	0	-0.062	-0.010	16.574	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	349	LEU	0	0.003	-0.015	13.948	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	350	TYR	0	-0.034	-0.007	7.939	-0.025	-0.025	0.000	0.000	0.000	0.000
406	A	351	ASN	0	0.080	0.041	7.810	-0.256	-0.256	0.000	0.000	0.000	0.000
407	A	352	GLN	0	-0.028	-0.027	5.566	-0.054	-0.054	0.000	0.000	0.000	0.000
408	A	353	ASN	0	-0.045	-0.031	3.176	-2.402	-1.378	0.037	-0.375	-0.686	-0.002
409	A	354	ASP	-1	-0.869	-0.915	3.614	-0.530	0.162	0.016	-0.310	-0.397	-0.002
410	A	355	PRO	0	0.011	-0.018	3.089	-1.436	-0.284	0.131	-0.413	-0.871	0.003
411	A	356	ASN	0	-0.017	0.000	4.271	-0.554	-0.491	0.000	-0.021	-0.042	0.000
412	A	357	ARG	1	0.954	1.001	2.996	-0.653	0.259	0.199	-0.346	-0.766	-0.002
413	A	359	GLU	-1	-0.885	-0.930	9.663	0.234	0.234	0.000	0.000	0.000	0.000
414	A	360	LEU	0	0.016	0.018	11.273	-0.050	-0.050	0.000	0.000	0.000	0.000
415	A	361	LEU	0	-0.033	-0.034	9.716	-0.036	-0.036	0.000	0.000	0.000	0.000
416	A	362	SER	0	0.014	-0.020	13.379	-0.018	-0.018	0.000	0.000	0.000	0.000
417	A	363	PHE	0	-0.007	0.000	15.600	-0.013	-0.013	0.000	0.000	0.000	0.000
418	A	364	LEU	0	-0.024	-0.026	14.741	-0.014	-0.014	0.000	0.000	0.000	0.000
419	A	365	LEU	0	0.031	0.035	16.314	-0.009	-0.009	0.000	0.000	0.000	0.000
420	A	366	VAL	0	0.015	0.010	19.180	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	367	LEU	0	-0.014	-0.008	21.107	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	368	ASP	-1	-0.840	-0.926	20.509	-0.052	-0.052	0.000	0.000	0.000	0.000
423	A	369	TYR	0	-0.010	-0.013	21.714	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	370	ILE	0	-0.014	0.007	25.428	0.001	0.001	0.000	0.000	0.000	0.000
425	A	371	GLY	0	0.015	0.002	26.178	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	372	ILE	0	0.000	0.003	27.034	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	373	ASN	0	0.004	0.007	28.856	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	374	MET	0	-0.054	-0.024	30.584	0.000	0.000	0.000	0.000	0.000	0.000
429	A	375	ALA	0	0.028	0.014	31.284	0.000	0.000	0.000	0.000	0.000	0.000
430	A	376	SER	0	-0.013	-0.018	32.645	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	377	LEU	0	0.015	0.000	35.002	0.001	0.001	0.000	0.000	0.000	0.000
432	A	378	ASN	0	0.062	0.011	36.410	0.002	0.002	0.000	0.000	0.000	0.000
433	A	379	SER	0	-0.035	-0.002	37.752	0.000	0.000	0.000	0.000	0.000	0.000
434	A	380	CYS	0	-0.033	0.010	39.308	0.001	0.001	0.000	0.000	0.000	0.000
435	A	381	ALA	0	-0.023	-0.002	40.767	0.001	0.001	0.000	0.000	0.000	0.000
436	A	382	ASN	0	-0.017	-0.012	41.168	0.002	0.002	0.000	0.000	0.000	0.000
437	A	383	PRO	0	-0.015	-0.015	44.361	0.001	0.001	0.000	0.000	0.000	0.000
438	A	384	ILE	0	0.018	0.020	44.055	0.001	0.001	0.000	0.000	0.000	0.000
439	A	385	ALA	0	0.026	0.008	45.115	0.001	0.001	0.000	0.000	0.000	0.000
440	A	386	LEU	0	0.002	-0.003	47.150	0.000	0.000	0.000	0.000	0.000	0.000
441	A	387	TYR	0	-0.023	-0.017	49.825	0.000	0.000	0.000	0.000	0.000	0.000
442	A	388	LEU	0	-0.036	-0.014	48.795	0.000	0.000	0.000	0.000	0.000	0.000
443	A	389	VAL	0	0.042	0.039	49.520	0.000	0.000	0.000	0.000	0.000	0.000
444	A	390	SER	0	-0.047	-0.027	52.536	0.000	0.000	0.000	0.000	0.000	0.000
445	A	391	LYS	1	0.900	0.971	55.049	0.003	0.003	0.000	0.000	0.000	0.000
446	A	392	ARG	1	0.979	0.967	57.716	0.006	0.006	0.000	0.000	0.000	0.000
447	A	393	PHE	0	0.037	0.001	54.363	0.000	0.000	0.000	0.000	0.000	0.000
448	A	394	LYS	1	0.984	1.014	55.453	0.000	0.000	0.000	0.000	0.000	0.000
449	A	395	ASN	0	0.007	-0.003	56.601	0.001	0.001	0.000	0.000	0.000	0.000
450	A	396	ALA	0	-0.030	0.002	57.747	0.000	0.000	0.000	0.000	0.000	0.000
451	A	397	PHE	0	0.038	0.001	50.465	0.000	0.000	0.000	0.000	0.000	0.000
452	A	398	LYS	1	0.899	0.966	56.191	0.001	0.001	0.000	0.000	0.000	0.000
453	A	399	SER	0	-0.063	-0.056	58.443	0.000	0.000	0.000	0.000	0.000	0.000
454	A	400	ALA	0	-0.029	0.017	56.640	0.000	0.000	0.000	0.000	0.000	0.000
455	A	401	LEU	0	0.031	0.015	56.488	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:88:PRO)