FMO DATABASE

FMODB ID: 9M4Z2

Calculation Name: 5H2X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5H2X

Chain ID: A

ChEMBL ID:

UniProt ID: Q02821

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	423
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6861774.437153
FMO2-HF: Nuclear repulsion	6696902.75735
FMO2-HF: Total energy	-164871.679803
FMO2-MP2: Total energy	-165350.736047

3D Structure Molmil

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:GLU)

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

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.
38.601	44.985	10.463	-7.059	-9.789	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.840 / q_NPA : -0.927

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	PRO	0	0.008	0.012	3.064	-10.509	-7.642	0.027	-1.237	-1.657	0.004
4	A	91	GLN	0	-0.006	-0.006	2.390	0.202	2.480	3.282	-2.544	-3.017	-0.022
5	A	92	MET	0	-0.033	0.015	2.471	0.012	-1.024	6.777	-2.349	-3.392	0.010
6	A	93	THR	0	0.033	-0.001	5.140	-4.111	-3.962	-0.001	-0.007	-0.141	0.000
7	A	94	GLN	0	-0.018	-0.002	8.291	-1.521	-1.521	0.000	0.000	0.000	0.000
8	A	95	GLN	0	-0.055	-0.034	7.922	-0.157	-0.157	0.000	0.000	0.000	0.000
9	A	96	LEU	0	0.004	0.008	9.230	-1.634	-1.634	0.000	0.000	0.000	0.000
10	A	97	ASN	0	-0.033	-0.023	10.838	-0.786	-0.786	0.000	0.000	0.000	0.000
11	A	98	SER	0	0.005	0.025	13.179	-1.609	-1.609	0.000	0.000	0.000	0.000
12	A	99	ASP	-1	-0.863	-0.933	14.953	14.409	14.409	0.000	0.000	0.000	0.000
13	A	100	ASP	-1	-0.921	-0.964	16.250	15.393	15.393	0.000	0.000	0.000	0.000
14	A	101	MET	0	0.022	0.010	16.416	0.618	0.618	0.000	0.000	0.000	0.000
15	A	102	GLN	0	-0.034	-0.019	15.911	0.829	0.829	0.000	0.000	0.000	0.000
16	A	103	GLU	-1	-0.903	-0.966	11.220	22.536	22.536	0.000	0.000	0.000	0.000
17	A	104	GLN	0	-0.001	-0.002	11.341	1.651	1.651	0.000	0.000	0.000	0.000
18	A	105	LEU	0	0.007	0.028	12.158	1.404	1.404	0.000	0.000	0.000	0.000
19	A	106	SER	0	-0.032	-0.010	9.979	1.872	1.872	0.000	0.000	0.000	0.000
20	A	107	ALA	0	0.030	0.010	7.348	2.665	2.665	0.000	0.000	0.000	0.000
21	A	108	THR	0	-0.001	-0.028	7.787	2.932	2.932	0.000	0.000	0.000	0.000
22	A	109	VAL	0	-0.018	0.005	10.117	1.106	1.106	0.000	0.000	0.000	0.000
23	A	110	LYS	1	0.873	0.939	3.787	-36.072	-35.705	0.004	-0.081	-0.291	0.000
24	A	111	PHE	0	0.039	-0.014	5.949	6.971	6.971	0.000	0.000	0.000	0.000
25	A	112	ARG	1	0.873	0.945	7.430	-22.081	-22.081	0.000	0.000	0.000	0.000
26	A	113	GLN	0	-0.056	-0.028	7.134	1.694	1.694	0.000	0.000	0.000	0.000
27	A	114	ILE	0	-0.051	-0.022	2.746	-5.250	-3.543	0.375	-0.834	-1.248	0.011
28	A	115	LEU	0	0.003	0.000	6.164	-1.651	-1.651	0.000	0.000	0.000	0.000
29	A	116	SER	0	-0.068	-0.029	9.328	-3.702	-3.702	0.000	0.000	0.000	0.000
30	A	117	ARG	1	0.889	0.946	4.536	-46.230	-46.178	-0.001	-0.007	-0.043	0.000
31	A	118	GLU	-1	-0.906	-0.944	12.034	15.703	15.703	0.000	0.000	0.000	0.000
32	A	119	HIS	0	-0.020	-0.014	14.935	-0.577	-0.577	0.000	0.000	0.000	0.000
33	A	120	ARG	1	0.906	0.949	13.621	-17.274	-17.274	0.000	0.000	0.000	0.000
34	A	121	PRO	0	0.083	0.060	10.368	2.154	2.154	0.000	0.000	0.000	0.000
35	A	122	PRO	0	-0.019	0.000	6.160	-1.809	-1.809	0.000	0.000	0.000	0.000
36	A	123	ILE	0	0.034	-0.004	8.961	2.379	2.379	0.000	0.000	0.000	0.000
37	A	124	ASP	-1	-0.843	-0.918	11.531	20.771	20.771	0.000	0.000	0.000	0.000
38	A	125	VAL	0	-0.034	-0.019	6.992	-0.289	-0.289	0.000	0.000	0.000	0.000
39	A	126	VAL	0	-0.007	0.003	7.211	1.803	1.803	0.000	0.000	0.000	0.000
40	A	127	ILE	0	0.011	0.000	9.434	-1.315	-1.315	0.000	0.000	0.000	0.000
41	A	128	GLN	0	-0.053	-0.034	11.726	0.036	0.036	0.000	0.000	0.000	0.000
42	A	129	ALA	0	-0.036	0.003	8.920	-0.535	-0.535	0.000	0.000	0.000	0.000
43	A	130	GLY	0	-0.024	-0.011	10.785	-0.919	-0.919	0.000	0.000	0.000	0.000
44	A	131	VAL	0	-0.007	-0.010	9.414	-1.241	-1.241	0.000	0.000	0.000	0.000
45	A	132	VAL	0	0.024	0.011	12.768	-0.465	-0.465	0.000	0.000	0.000	0.000
46	A	133	PRO	0	0.048	0.013	15.429	-0.616	-0.616	0.000	0.000	0.000	0.000
47	A	134	ARG	1	0.894	0.963	13.755	-18.360	-18.360	0.000	0.000	0.000	0.000
48	A	135	LEU	0	-0.015	-0.016	11.564	-0.380	-0.380	0.000	0.000	0.000	0.000
49	A	136	VAL	0	0.031	0.013	15.499	-0.582	-0.582	0.000	0.000	0.000	0.000
50	A	137	GLU	-1	-0.945	-0.979	18.644	14.572	14.572	0.000	0.000	0.000	0.000
51	A	138	PHE	0	-0.025	-0.025	13.310	-0.602	-0.602	0.000	0.000	0.000	0.000
52	A	139	MET	0	-0.036	-0.007	18.716	-0.146	-0.146	0.000	0.000	0.000	0.000
53	A	140	ARG	1	0.920	0.980	21.290	-13.546	-13.546	0.000	0.000	0.000	0.000
54	A	141	GLU	-1	-0.902	-0.950	24.111	10.119	10.119	0.000	0.000	0.000	0.000
55	A	142	ASN	0	-0.079	-0.044	26.655	-0.148	-0.148	0.000	0.000	0.000	0.000
56	A	143	GLN	0	0.016	0.034	20.834	0.175	0.175	0.000	0.000	0.000	0.000
57	A	144	PRO	0	-0.017	-0.018	20.102	-0.295	-0.295	0.000	0.000	0.000	0.000
58	A	145	GLU	-1	-0.828	-0.918	21.071	12.008	12.008	0.000	0.000	0.000	0.000
59	A	146	MET	0	-0.015	-0.020	18.294	0.613	0.613	0.000	0.000	0.000	0.000
60	A	147	LEU	0	-0.020	0.001	15.099	0.919	0.919	0.000	0.000	0.000	0.000
61	A	148	GLN	0	-0.003	-0.004	17.217	0.623	0.623	0.000	0.000	0.000	0.000
62	A	149	LEU	0	-0.013	-0.002	18.661	0.335	0.335	0.000	0.000	0.000	0.000
63	A	150	GLU	-1	-0.786	-0.902	13.686	21.456	21.456	0.000	0.000	0.000	0.000
64	A	151	ALA	0	-0.007	0.003	14.429	1.361	1.361	0.000	0.000	0.000	0.000
65	A	152	ALA	0	0.071	0.023	15.728	0.428	0.428	0.000	0.000	0.000	0.000
66	A	153	TRP	0	-0.028	0.030	15.073	0.048	0.048	0.000	0.000	0.000	0.000
67	A	154	ALA	0	-0.048	-0.029	11.819	0.452	0.452	0.000	0.000	0.000	0.000
68	A	155	LEU	0	0.024	-0.010	13.259	0.490	0.490	0.000	0.000	0.000	0.000
69	A	156	THR	0	-0.004	-0.028	16.036	-0.795	-0.795	0.000	0.000	0.000	0.000
70	A	157	ASN	0	0.017	-0.002	12.840	-1.754	-1.754	0.000	0.000	0.000	0.000
71	A	158	ILE	0	-0.056	0.007	12.438	0.297	0.297	0.000	0.000	0.000	0.000
72	A	159	ALA	0	0.002	-0.008	15.092	-0.500	-0.500	0.000	0.000	0.000	0.000
73	A	160	SER	0	-0.082	-0.047	16.376	-0.672	-0.672	0.000	0.000	0.000	0.000
74	A	161	GLY	0	-0.005	0.009	17.380	-0.161	-0.161	0.000	0.000	0.000	0.000
75	A	162	THR	0	-0.042	-0.041	18.188	-1.119	-1.119	0.000	0.000	0.000	0.000
76	A	163	SER	0	0.061	0.025	20.794	0.193	0.193	0.000	0.000	0.000	0.000
77	A	164	ALA	0	-0.044	-0.025	21.152	-0.109	-0.109	0.000	0.000	0.000	0.000
78	A	165	GLN	0	-0.006	-0.004	16.088	-0.282	-0.282	0.000	0.000	0.000	0.000
79	A	166	THR	0	0.049	0.018	18.757	0.642	0.642	0.000	0.000	0.000	0.000
80	A	167	LYS	1	0.882	0.949	20.849	-12.446	-12.446	0.000	0.000	0.000	0.000
81	A	168	VAL	0	-0.031	-0.004	17.234	-0.175	-0.175	0.000	0.000	0.000	0.000
82	A	169	VAL	0	-0.004	-0.002	17.693	0.030	0.030	0.000	0.000	0.000	0.000
83	A	170	VAL	0	-0.044	-0.025	20.126	-0.366	-0.366	0.000	0.000	0.000	0.000
84	A	171	ASP	-1	-0.877	-0.943	23.134	12.242	12.242	0.000	0.000	0.000	0.000
85	A	172	ALA	0	-0.096	-0.027	20.518	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	173	ASP	-1	-0.896	-0.950	22.513	11.865	11.865	0.000	0.000	0.000	0.000
87	A	174	ALA	0	0.005	-0.002	21.238	-0.109	-0.109	0.000	0.000	0.000	0.000
88	A	175	VAL	0	0.013	0.005	23.205	-0.117	-0.117	0.000	0.000	0.000	0.000
89	A	176	PRO	0	0.030	0.003	26.046	-0.217	-0.217	0.000	0.000	0.000	0.000
90	A	177	LEU	0	0.001	0.003	23.157	-0.301	-0.301	0.000	0.000	0.000	0.000
91	A	178	PHE	0	0.011	-0.001	19.973	0.038	0.038	0.000	0.000	0.000	0.000
92	A	179	ILE	0	0.013	-0.002	25.298	-0.138	-0.138	0.000	0.000	0.000	0.000
93	A	180	GLN	0	0.014	0.010	28.007	0.046	0.046	0.000	0.000	0.000	0.000
94	A	181	LEU	0	0.033	0.009	22.589	-0.214	-0.214	0.000	0.000	0.000	0.000
95	A	182	LEU	0	-0.066	-0.022	27.237	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	183	TYR	0	-0.016	-0.010	29.692	-0.253	-0.253	0.000	0.000	0.000	0.000
97	A	184	THR	0	-0.044	-0.009	27.212	-0.215	-0.215	0.000	0.000	0.000	0.000
98	A	185	GLY	0	0.004	-0.011	30.362	-0.186	-0.186	0.000	0.000	0.000	0.000
99	A	186	SER	0	0.013	0.025	26.141	0.045	0.045	0.000	0.000	0.000	0.000
100	A	187	VAL	0	-0.015	-0.027	27.610	0.112	0.112	0.000	0.000	0.000	0.000
101	A	188	GLU	-1	-0.899	-0.951	23.021	11.883	11.883	0.000	0.000	0.000	0.000
102	A	189	VAL	0	0.030	0.012	22.675	0.503	0.503	0.000	0.000	0.000	0.000
103	A	190	LYS	1	0.903	0.961	24.078	-9.730	-9.730	0.000	0.000	0.000	0.000
104	A	191	GLU	-1	-0.822	-0.911	24.419	11.846	11.846	0.000	0.000	0.000	0.000
105	A	192	GLN	0	0.006	-0.007	18.343	0.163	0.163	0.000	0.000	0.000	0.000
106	A	193	ALA	0	0.022	0.025	21.976	0.281	0.281	0.000	0.000	0.000	0.000
107	A	194	ILE	0	-0.016	-0.006	23.910	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	195	TRP	0	0.037	0.031	21.187	-0.231	-0.231	0.000	0.000	0.000	0.000
109	A	196	ALA	0	0.004	0.008	21.008	0.061	0.061	0.000	0.000	0.000	0.000
110	A	197	LEU	0	-0.021	-0.019	22.098	-0.108	-0.108	0.000	0.000	0.000	0.000
111	A	198	GLY	0	0.024	0.024	25.338	-0.394	-0.394	0.000	0.000	0.000	0.000
112	A	199	ASN	0	-0.033	-0.024	19.748	-0.762	-0.762	0.000	0.000	0.000	0.000
113	A	200	VAL	0	-0.020	-0.001	23.050	-0.090	-0.090	0.000	0.000	0.000	0.000
114	A	201	ALA	0	-0.010	-0.012	24.947	-0.300	-0.300	0.000	0.000	0.000	0.000
115	A	202	GLY	0	-0.030	-0.021	27.029	-0.404	-0.404	0.000	0.000	0.000	0.000
116	A	203	ASP	-1	-0.863	-0.919	24.697	12.539	12.539	0.000	0.000	0.000	0.000
117	A	204	SER	0	-0.015	-0.022	26.697	-0.341	-0.341	0.000	0.000	0.000	0.000
118	A	205	THR	0	0.023	-0.004	30.137	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	206	ASP	-1	-0.924	-0.944	31.140	9.491	9.491	0.000	0.000	0.000	0.000
120	A	207	TYR	0	0.034	-0.001	25.100	0.061	0.061	0.000	0.000	0.000	0.000
121	A	208	ARG	1	0.729	0.863	29.799	-8.809	-8.809	0.000	0.000	0.000	0.000
122	A	209	ASP	-1	-0.806	-0.906	31.813	8.641	8.641	0.000	0.000	0.000	0.000
123	A	210	TYR	0	0.008	0.013	27.628	0.001	0.001	0.000	0.000	0.000	0.000
124	A	211	VAL	0	0.022	0.004	28.483	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	212	LEU	0	-0.063	-0.035	31.243	-0.158	-0.158	0.000	0.000	0.000	0.000
126	A	213	GLN	0	-0.017	-0.002	34.698	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	214	CYS	0	-0.091	-0.032	31.677	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	215	ASN	0	-0.035	-0.018	33.844	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	216	ALA	0	0.052	0.025	31.691	0.027	0.027	0.000	0.000	0.000	0.000
130	A	217	MET	0	-0.003	-0.004	33.564	0.071	0.071	0.000	0.000	0.000	0.000
131	A	218	GLU	-1	-0.913	-0.957	36.358	7.917	7.917	0.000	0.000	0.000	0.000
132	A	219	PRO	0	-0.002	0.003	32.912	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	220	ILE	0	0.011	-0.003	31.158	0.098	0.098	0.000	0.000	0.000	0.000
134	A	221	LEU	0	-0.032	-0.023	33.839	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	222	GLY	0	0.009	0.014	36.703	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	223	LEU	0	-0.030	-0.018	30.322	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	224	PHE	0	-0.057	-0.030	34.326	0.063	0.063	0.000	0.000	0.000	0.000
138	A	225	ASN	0	-0.049	-0.013	36.707	-0.281	-0.281	0.000	0.000	0.000	0.000
139	A	226	SER	0	0.021	0.020	32.580	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	227	ASN	0	0.005	-0.008	35.459	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	228	LYS	1	0.899	0.945	27.337	-11.137	-11.137	0.000	0.000	0.000	0.000
142	A	229	PRO	0	0.039	0.006	32.567	0.107	0.107	0.000	0.000	0.000	0.000
143	A	230	SER	0	-0.015	-0.018	27.382	-0.138	-0.138	0.000	0.000	0.000	0.000
144	A	231	LEU	0	0.031	0.040	28.310	0.139	0.139	0.000	0.000	0.000	0.000
145	A	232	ILE	0	0.009	0.006	29.609	0.027	0.027	0.000	0.000	0.000	0.000
146	A	233	ARG	1	0.846	0.935	28.921	-10.296	-10.296	0.000	0.000	0.000	0.000
147	A	234	THR	0	0.006	-0.005	25.297	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	235	ALA	0	0.013	0.003	28.357	0.062	0.062	0.000	0.000	0.000	0.000
149	A	236	THR	0	-0.052	-0.056	30.693	-0.313	-0.313	0.000	0.000	0.000	0.000
150	A	237	TRP	0	0.036	0.044	23.997	-0.177	-0.177	0.000	0.000	0.000	0.000
151	A	238	THR	0	0.010	0.023	27.382	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	239	LEU	0	-0.013	-0.003	29.803	-0.152	-0.152	0.000	0.000	0.000	0.000
153	A	240	SER	0	-0.073	-0.081	31.935	-0.212	-0.212	0.000	0.000	0.000	0.000
154	A	241	ASN	0	0.012	-0.018	27.900	-0.477	-0.477	0.000	0.000	0.000	0.000
155	A	242	LEU	0	-0.035	-0.009	31.647	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	243	CYS	0	-0.057	-0.026	34.023	-0.304	-0.304	0.000	0.000	0.000	0.000
157	A	244	ARG	1	0.929	1.000	30.193	-10.376	-10.376	0.000	0.000	0.000	0.000
158	A	245	GLY	0	0.009	0.014	35.718	0.136	0.136	0.000	0.000	0.000	0.000
159	A	246	LYS	1	0.923	0.948	37.153	-7.714	-7.714	0.000	0.000	0.000	0.000
160	A	247	LYS	1	0.885	0.963	38.946	-8.028	-8.028	0.000	0.000	0.000	0.000
161	A	248	PRO	0	0.067	0.029	37.475	0.145	0.145	0.000	0.000	0.000	0.000
162	A	249	GLN	0	0.001	-0.024	38.918	0.294	0.294	0.000	0.000	0.000	0.000
163	A	250	PRO	0	0.014	0.034	37.661	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	251	ASP	-1	-0.807	-0.883	39.558	7.164	7.164	0.000	0.000	0.000	0.000
165	A	252	TRP	0	0.051	0.025	41.837	0.103	0.103	0.000	0.000	0.000	0.000
166	A	253	SER	0	-0.073	-0.055	44.248	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	254	VAL	0	0.028	0.017	38.663	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	255	VAL	0	0.026	-0.002	38.142	0.031	0.031	0.000	0.000	0.000	0.000
169	A	256	SER	0	-0.054	-0.030	40.671	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	257	GLN	0	-0.019	-0.017	41.850	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	258	ALA	0	0.030	0.014	39.399	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	259	LEU	0	-0.015	0.003	41.288	0.043	0.043	0.000	0.000	0.000	0.000
173	A	260	PRO	0	0.000	-0.005	44.232	-0.042	-0.042	0.000	0.000	0.000	0.000
174	A	261	THR	0	0.004	-0.002	38.921	-0.131	-0.131	0.000	0.000	0.000	0.000
175	A	262	LEU	0	0.035	0.006	38.214	0.038	0.038	0.000	0.000	0.000	0.000
176	A	263	ALA	0	-0.002	0.002	41.699	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	264	LYS	1	0.904	0.948	43.171	-6.975	-6.975	0.000	0.000	0.000	0.000
178	A	265	LEU	0	0.034	0.025	37.134	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	266	ILE	0	-0.002	0.019	40.566	0.119	0.119	0.000	0.000	0.000	0.000
180	A	267	TYR	0	-0.046	-0.016	42.705	-0.178	-0.178	0.000	0.000	0.000	0.000
181	A	268	SER	0	-0.018	0.006	37.951	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	269	MET	0	0.021	-0.001	40.411	-0.129	-0.129	0.000	0.000	0.000	0.000
183	A	270	ASP	-1	-0.813	-0.857	33.805	9.459	9.459	0.000	0.000	0.000	0.000
184	A	271	THR	0	0.034	0.000	35.872	-0.103	-0.103	0.000	0.000	0.000	0.000
185	A	272	GLU	-1	-0.920	-0.972	29.410	10.489	10.489	0.000	0.000	0.000	0.000
186	A	273	THR	0	-0.020	-0.031	33.578	0.071	0.071	0.000	0.000	0.000	0.000
187	A	274	LEU	0	-0.018	-0.010	34.966	-0.101	-0.101	0.000	0.000	0.000	0.000
188	A	275	VAL	0	-0.026	-0.007	34.358	-0.168	-0.168	0.000	0.000	0.000	0.000
189	A	276	ASP	-1	-0.839	-0.923	31.282	9.884	9.884	0.000	0.000	0.000	0.000
190	A	277	ALA	0	-0.006	-0.004	34.696	-0.085	-0.085	0.000	0.000	0.000	0.000
191	A	278	CYS	0	-0.049	-0.028	37.746	-0.266	-0.266	0.000	0.000	0.000	0.000
192	A	279	TRP	0	0.018	0.009	34.876	-0.246	-0.246	0.000	0.000	0.000	0.000
193	A	280	ALA	0	0.028	0.039	36.534	-0.079	-0.079	0.000	0.000	0.000	0.000
194	A	281	ILE	0	-0.002	0.005	37.965	-0.151	-0.151	0.000	0.000	0.000	0.000
195	A	282	SER	0	-0.090	-0.056	39.521	-0.144	-0.144	0.000	0.000	0.000	0.000
196	A	283	TYR	0	-0.018	-0.022	34.762	0.022	0.022	0.000	0.000	0.000	0.000
197	A	284	LEU	0	0.007	0.009	40.355	-0.119	-0.119	0.000	0.000	0.000	0.000
198	A	285	SER	0	-0.046	-0.042	42.676	-0.169	-0.169	0.000	0.000	0.000	0.000
199	A	286	ASP	-1	-0.903	-0.939	42.585	7.246	7.246	0.000	0.000	0.000	0.000
200	A	287	GLY	0	0.037	-0.007	44.141	0.152	0.152	0.000	0.000	0.000	0.000
201	A	288	PRO	0	-0.024	0.014	46.776	-0.103	-0.103	0.000	0.000	0.000	0.000
202	A	289	GLN	0	0.094	0.025	50.245	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	290	GLU	-1	-0.870	-0.943	51.525	5.994	5.994	0.000	0.000	0.000	0.000
204	A	291	ALA	0	-0.006	0.001	46.894	0.020	0.020	0.000	0.000	0.000	0.000
205	A	292	ILE	0	-0.005	-0.003	48.820	0.045	0.045	0.000	0.000	0.000	0.000
206	A	293	GLN	0	-0.047	-0.035	50.422	-0.045	-0.045	0.000	0.000	0.000	0.000
207	A	294	ALA	0	0.041	0.032	48.850	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	295	VAL	0	0.009	-0.002	46.255	0.044	0.044	0.000	0.000	0.000	0.000
209	A	296	ILE	0	-0.027	-0.023	48.893	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	297	ASP	-1	-0.865	-0.921	52.377	5.820	5.820	0.000	0.000	0.000	0.000
211	A	298	VAL	0	-0.095	-0.032	47.429	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	299	ARG	1	0.877	0.923	50.029	-5.648	-5.648	0.000	0.000	0.000	0.000
213	A	300	ILE	0	0.040	0.035	45.161	0.003	0.003	0.000	0.000	0.000	0.000
214	A	301	PRO	0	0.017	0.002	48.944	0.040	0.040	0.000	0.000	0.000	0.000
215	A	302	LYS	1	0.915	0.969	50.787	-5.728	-5.728	0.000	0.000	0.000	0.000
216	A	303	ARG	1	0.892	0.916	44.656	-6.903	-6.903	0.000	0.000	0.000	0.000
217	A	304	LEU	0	0.031	0.002	44.405	0.085	0.085	0.000	0.000	0.000	0.000
218	A	305	VAL	0	-0.006	-0.009	47.581	0.071	0.071	0.000	0.000	0.000	0.000
219	A	306	GLU	-1	-0.909	-0.933	49.038	6.329	6.329	0.000	0.000	0.000	0.000
220	A	307	LEU	0	-0.015	-0.004	43.011	0.043	0.043	0.000	0.000	0.000	0.000
221	A	308	LEU	0	-0.030	-0.003	45.264	0.136	0.136	0.000	0.000	0.000	0.000
222	A	309	SER	0	-0.100	-0.048	47.496	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	310	HIS	0	0.068	0.041	40.376	0.007	0.007	0.000	0.000	0.000	0.000
224	A	311	GLU	-1	-0.868	-0.924	42.559	7.224	7.224	0.000	0.000	0.000	0.000
225	A	312	SER	0	-0.009	0.004	37.505	0.084	0.084	0.000	0.000	0.000	0.000
226	A	313	THR	0	0.055	0.004	38.818	-0.048	-0.048	0.000	0.000	0.000	0.000
227	A	314	LEU	0	-0.048	-0.019	33.688	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	315	VAL	0	0.018	0.021	37.587	0.115	0.115	0.000	0.000	0.000	0.000
229	A	316	GLN	0	-0.050	-0.052	39.962	-0.064	-0.064	0.000	0.000	0.000	0.000
230	A	317	THR	0	-0.048	-0.025	39.197	-0.147	-0.147	0.000	0.000	0.000	0.000
231	A	318	PRO	0	0.017	0.018	38.057	-0.128	-0.128	0.000	0.000	0.000	0.000
232	A	319	ALA	0	0.041	0.019	40.557	-0.123	-0.123	0.000	0.000	0.000	0.000
233	A	320	LEU	0	-0.014	-0.020	43.672	-0.165	-0.165	0.000	0.000	0.000	0.000
234	A	321	ARG	1	0.830	0.910	41.167	-7.679	-7.679	0.000	0.000	0.000	0.000
235	A	322	ALA	0	0.020	0.000	43.459	-0.095	-0.095	0.000	0.000	0.000	0.000
236	A	323	VAL	0	-0.035	-0.020	45.072	-0.147	-0.147	0.000	0.000	0.000	0.000
237	A	324	GLY	0	0.015	-0.001	47.785	-0.149	-0.149	0.000	0.000	0.000	0.000
238	A	325	ASN	0	0.012	-0.007	43.803	-0.151	-0.151	0.000	0.000	0.000	0.000
239	A	326	ILE	0	-0.025	0.018	48.162	-0.109	-0.109	0.000	0.000	0.000	0.000
240	A	327	VAL	0	-0.055	-0.025	50.655	-0.118	-0.118	0.000	0.000	0.000	0.000
241	A	328	THR	0	-0.061	-0.037	50.368	-0.078	-0.078	0.000	0.000	0.000	0.000
242	A	329	GLY	0	0.009	0.009	53.086	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	330	ASN	0	-0.010	0.008	54.823	-0.101	-0.101	0.000	0.000	0.000	0.000
244	A	331	ASP	-1	-0.785	-0.907	58.321	5.231	5.231	0.000	0.000	0.000	0.000
245	A	332	LEU	0	-0.046	-0.032	60.744	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	333	GLN	0	-0.012	-0.023	54.485	0.030	0.030	0.000	0.000	0.000	0.000
247	A	334	THR	0	0.050	0.019	56.178	0.107	0.107	0.000	0.000	0.000	0.000
248	A	335	GLN	0	0.000	-0.009	57.321	0.010	0.010	0.000	0.000	0.000	0.000
249	A	336	VAL	0	-0.029	-0.004	55.289	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	337	VAL	0	0.022	0.011	52.854	0.030	0.030	0.000	0.000	0.000	0.000
251	A	338	ILE	0	-0.003	-0.007	55.395	0.020	0.020	0.000	0.000	0.000	0.000
252	A	339	ASN	0	-0.008	0.000	58.446	-0.062	-0.062	0.000	0.000	0.000	0.000
253	A	340	ALA	0	-0.068	-0.028	54.320	-0.026	-0.026	0.000	0.000	0.000	0.000
254	A	341	GLY	0	-0.024	-0.012	55.560	0.060	0.060	0.000	0.000	0.000	0.000
255	A	342	VAL	0	0.044	0.025	52.465	0.046	0.046	0.000	0.000	0.000	0.000
256	A	343	LEU	0	0.043	0.020	54.733	0.068	0.068	0.000	0.000	0.000	0.000
257	A	344	PRO	0	-0.028	-0.033	57.082	0.009	0.009	0.000	0.000	0.000	0.000
258	A	345	ALA	0	0.034	0.025	51.843	0.030	0.030	0.000	0.000	0.000	0.000
259	A	346	LEU	0	0.021	0.002	51.371	0.099	0.099	0.000	0.000	0.000	0.000
260	A	347	ARG	1	0.923	0.970	53.531	-5.429	-5.429	0.000	0.000	0.000	0.000
261	A	348	LEU	0	-0.058	-0.031	51.899	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	349	LEU	0	0.013	0.015	47.430	0.079	0.079	0.000	0.000	0.000	0.000
263	A	350	LEU	0	0.008	0.001	49.978	0.105	0.105	0.000	0.000	0.000	0.000
264	A	351	SER	0	-0.061	-0.029	52.189	-0.056	-0.056	0.000	0.000	0.000	0.000
265	A	352	SER	0	0.016	0.017	45.792	0.081	0.081	0.000	0.000	0.000	0.000
266	A	353	PRO	0	-0.010	-0.010	44.651	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	354	LYS	1	0.948	0.968	39.945	-7.766	-7.766	0.000	0.000	0.000	0.000
268	A	355	GLU	-1	-0.705	-0.836	44.155	6.544	6.544	0.000	0.000	0.000	0.000
269	A	356	ASN	0	-0.026	-0.030	40.203	-0.236	-0.236	0.000	0.000	0.000	0.000
270	A	357	ILE	0	0.009	0.016	42.488	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	358	LYS	1	0.922	0.981	45.548	-6.630	-6.630	0.000	0.000	0.000	0.000
272	A	359	LYS	1	0.953	0.988	43.885	-7.311	-7.311	0.000	0.000	0.000	0.000
273	A	360	GLU	-1	-0.821	-0.896	43.363	7.296	7.296	0.000	0.000	0.000	0.000
274	A	361	ALA	0	0.014	0.031	47.887	-0.076	-0.076	0.000	0.000	0.000	0.000
275	A	362	CYS	0	-0.050	-0.030	50.542	-0.160	-0.160	0.000	0.000	0.000	0.000
276	A	363	TRP	0	0.001	0.018	46.824	-0.059	-0.059	0.000	0.000	0.000	0.000
277	A	364	THR	0	0.015	0.017	49.754	-0.066	-0.066	0.000	0.000	0.000	0.000
278	A	365	ILE	0	-0.011	-0.013	52.240	-0.105	-0.105	0.000	0.000	0.000	0.000
279	A	366	SER	0	-0.049	-0.044	54.149	-0.119	-0.119	0.000	0.000	0.000	0.000
280	A	367	ASN	0	0.023	0.015	52.220	-0.162	-0.162	0.000	0.000	0.000	0.000
281	A	368	ILE	0	-0.030	-0.010	55.368	-0.042	-0.042	0.000	0.000	0.000	0.000
282	A	369	THR	0	-0.093	-0.061	58.305	-0.071	-0.071	0.000	0.000	0.000	0.000
283	A	370	ALA	0	0.004	0.007	58.802	-0.082	-0.082	0.000	0.000	0.000	0.000
284	A	371	GLY	0	0.041	0.046	60.729	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	372	ASN	0	-0.008	-0.001	62.304	-0.091	-0.091	0.000	0.000	0.000	0.000
286	A	373	THR	0	0.050	-0.003	65.687	0.045	0.045	0.000	0.000	0.000	0.000
287	A	374	GLU	-1	-0.935	-0.973	67.431	4.646	4.646	0.000	0.000	0.000	0.000
288	A	375	GLN	0	-0.037	-0.019	61.323	0.050	0.050	0.000	0.000	0.000	0.000
289	A	376	ILE	0	0.003	0.016	63.206	0.060	0.060	0.000	0.000	0.000	0.000
290	A	377	GLN	0	-0.057	-0.029	64.789	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	378	ALA	0	0.029	0.020	63.271	0.002	0.002	0.000	0.000	0.000	0.000
292	A	379	VAL	0	-0.008	-0.008	59.925	0.059	0.059	0.000	0.000	0.000	0.000
293	A	380	ILE	0	-0.026	-0.019	62.336	0.038	0.038	0.000	0.000	0.000	0.000
294	A	381	ASP	-1	-0.843	-0.915	65.270	4.740	4.740	0.000	0.000	0.000	0.000
295	A	382	ALA	0	-0.099	-0.029	60.627	0.006	0.006	0.000	0.000	0.000	0.000
296	A	383	ASN	0	-0.056	-0.044	61.406	0.039	0.039	0.000	0.000	0.000	0.000
297	A	384	LEU	0	0.019	0.007	57.223	0.069	0.069	0.000	0.000	0.000	0.000
298	A	385	ILE	0	0.036	0.022	59.977	0.073	0.073	0.000	0.000	0.000	0.000
299	A	386	PRO	0	0.031	0.022	61.990	0.050	0.050	0.000	0.000	0.000	0.000
300	A	387	PRO	0	-0.079	-0.041	57.136	0.037	0.037	0.000	0.000	0.000	0.000
301	A	388	LEU	0	0.049	0.018	56.341	0.092	0.092	0.000	0.000	0.000	0.000
302	A	389	VAL	0	0.031	0.023	58.658	0.067	0.067	0.000	0.000	0.000	0.000
303	A	390	LYS	1	0.984	1.001	57.233	-5.569	-5.569	0.000	0.000	0.000	0.000
304	A	391	LEU	0	-0.052	-0.027	53.143	0.075	0.075	0.000	0.000	0.000	0.000
305	A	392	LEU	0	0.008	-0.002	55.888	0.092	0.092	0.000	0.000	0.000	0.000
306	A	393	GLU	-1	-0.957	-0.967	58.210	5.229	5.229	0.000	0.000	0.000	0.000
307	A	394	VAL	0	-0.060	-0.041	55.046	0.028	0.028	0.000	0.000	0.000	0.000
308	A	395	ALA	0	-0.066	-0.014	51.956	0.096	0.096	0.000	0.000	0.000	0.000
309	A	396	GLU	-1	-0.860	-0.942	46.498	6.938	6.938	0.000	0.000	0.000	0.000
310	A	397	TYR	0	0.065	0.029	49.779	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	398	LYS	1	0.950	0.944	43.117	-7.406	-7.406	0.000	0.000	0.000	0.000
312	A	399	THR	0	-0.038	-0.052	48.971	0.074	0.074	0.000	0.000	0.000	0.000
313	A	400	LYS	1	0.898	0.962	50.651	-5.820	-5.820	0.000	0.000	0.000	0.000
314	A	401	LYS	1	0.904	0.976	49.386	-6.519	-6.519	0.000	0.000	0.000	0.000
315	A	402	GLU	-1	-0.897	-0.950	50.174	6.259	6.259	0.000	0.000	0.000	0.000
316	A	403	ALA	0	0.005	0.001	53.556	-0.085	-0.085	0.000	0.000	0.000	0.000
317	A	404	CYS	0	-0.056	-0.012	56.201	-0.139	-0.139	0.000	0.000	0.000	0.000
318	A	405	TRP	0	0.030	0.006	54.471	-0.139	-0.139	0.000	0.000	0.000	0.000
319	A	406	ALA	0	-0.024	-0.001	56.992	-0.087	-0.087	0.000	0.000	0.000	0.000
320	A	407	ILE	0	0.003	0.000	58.764	-0.095	-0.095	0.000	0.000	0.000	0.000
321	A	408	SER	0	-0.028	-0.027	61.246	-0.119	-0.119	0.000	0.000	0.000	0.000
322	A	409	ASN	0	0.002	0.033	58.435	-0.137	-0.137	0.000	0.000	0.000	0.000
323	A	410	ALA	0	0.013	0.010	62.478	-0.070	-0.070	0.000	0.000	0.000	0.000
324	A	411	SER	0	-0.050	-0.076	64.520	-0.104	-0.104	0.000	0.000	0.000	0.000
325	A	412	SER	0	0.049	0.017	64.828	-0.105	-0.105	0.000	0.000	0.000	0.000
326	A	413	GLY	0	0.011	0.014	67.684	-0.056	-0.056	0.000	0.000	0.000	0.000
327	A	414	GLY	0	-0.022	-0.023	69.295	-0.061	-0.061	0.000	0.000	0.000	0.000
328	A	415	LEU	0	-0.056	-0.021	72.058	-0.069	-0.069	0.000	0.000	0.000	0.000
329	A	416	GLN	0	0.009	0.002	70.958	-0.059	-0.059	0.000	0.000	0.000	0.000
330	A	417	ARG	1	0.911	0.947	71.384	-4.565	-4.565	0.000	0.000	0.000	0.000
331	A	418	PRO	0	0.094	0.054	73.260	0.058	0.058	0.000	0.000	0.000	0.000
332	A	419	ASP	-1	-0.847	-0.942	74.448	4.246	4.246	0.000	0.000	0.000	0.000
333	A	420	ILE	0	-0.055	-0.014	68.420	0.032	0.032	0.000	0.000	0.000	0.000
334	A	421	ILE	0	0.017	0.020	69.802	0.060	0.060	0.000	0.000	0.000	0.000
335	A	422	ARG	1	0.864	0.936	71.698	-4.120	-4.120	0.000	0.000	0.000	0.000
336	A	423	TYR	0	0.007	-0.007	66.467	0.035	0.035	0.000	0.000	0.000	0.000
337	A	424	LEU	0	0.003	-0.010	65.612	0.044	0.044	0.000	0.000	0.000	0.000
338	A	425	VAL	0	0.022	-0.001	68.549	0.053	0.053	0.000	0.000	0.000	0.000
339	A	426	SER	0	-0.055	-0.011	71.076	0.021	0.021	0.000	0.000	0.000	0.000
340	A	427	GLN	0	-0.065	-0.027	66.513	0.063	0.063	0.000	0.000	0.000	0.000
341	A	428	GLY	0	0.007	0.011	66.731	0.075	0.075	0.000	0.000	0.000	0.000
342	A	429	CYS	0	0.001	-0.004	65.142	0.052	0.052	0.000	0.000	0.000	0.000
343	A	430	ILE	0	0.032	0.016	65.716	0.062	0.062	0.000	0.000	0.000	0.000
344	A	431	LYS	1	0.963	0.983	66.037	-4.850	-4.850	0.000	0.000	0.000	0.000
345	A	432	PRO	0	0.009	0.006	61.887	0.034	0.034	0.000	0.000	0.000	0.000
346	A	433	LEU	0	0.023	0.008	62.225	0.082	0.082	0.000	0.000	0.000	0.000
347	A	434	CYS	0	-0.026	-0.010	63.723	0.011	0.011	0.000	0.000	0.000	0.000
348	A	435	ASP	-1	-0.908	-0.963	62.480	5.041	5.041	0.000	0.000	0.000	0.000
349	A	436	LEU	0	-0.041	-0.022	57.059	0.102	0.102	0.000	0.000	0.000	0.000
350	A	437	LEU	0	-0.010	-0.025	60.211	0.080	0.080	0.000	0.000	0.000	0.000
351	A	438	GLU	-1	-0.911	-0.954	61.967	5.077	5.077	0.000	0.000	0.000	0.000
352	A	439	ILE	0	-0.091	-0.027	55.579	0.080	0.080	0.000	0.000	0.000	0.000
353	A	440	ALA	0	-0.054	-0.013	55.985	0.130	0.130	0.000	0.000	0.000	0.000
354	A	441	ASP	-1	-0.786	-0.890	53.271	6.009	6.009	0.000	0.000	0.000	0.000
355	A	442	ASN	0	0.117	0.026	55.757	-0.080	-0.080	0.000	0.000	0.000	0.000
356	A	443	ARG	1	0.910	0.972	55.329	-5.629	-5.629	0.000	0.000	0.000	0.000
357	A	444	ILE	0	-0.008	-0.019	54.317	-0.060	-0.060	0.000	0.000	0.000	0.000
358	A	445	ILE	0	0.029	0.026	57.655	-0.091	-0.091	0.000	0.000	0.000	0.000
359	A	446	GLU	-1	-0.799	-0.892	60.569	5.194	5.194	0.000	0.000	0.000	0.000
360	A	447	VAL	0	-0.020	-0.004	57.854	-0.074	-0.074	0.000	0.000	0.000	0.000
361	A	448	THR	0	0.004	-0.007	60.654	-0.062	-0.062	0.000	0.000	0.000	0.000
362	A	449	LEU	0	-0.013	-0.014	62.959	-0.084	-0.084	0.000	0.000	0.000	0.000
363	A	450	ASP	-1	-0.882	-0.937	64.028	4.915	4.915	0.000	0.000	0.000	0.000
364	A	451	ALA	0	-0.016	0.003	64.294	-0.069	-0.069	0.000	0.000	0.000	0.000
365	A	452	LEU	0	-0.017	-0.021	66.341	-0.082	-0.082	0.000	0.000	0.000	0.000
366	A	453	GLU	-1	-0.877	-0.941	68.967	4.477	4.477	0.000	0.000	0.000	0.000
367	A	454	ASN	0	-0.031	-0.014	67.483	-0.144	-0.144	0.000	0.000	0.000	0.000
368	A	455	ILE	0	-0.014	-0.015	68.264	-0.070	-0.070	0.000	0.000	0.000	0.000
369	A	456	LEU	0	-0.006	0.013	72.193	-0.073	-0.073	0.000	0.000	0.000	0.000
370	A	457	LYS	1	0.933	0.975	71.959	-4.554	-4.554	0.000	0.000	0.000	0.000
371	A	458	MET	0	-0.052	-0.011	74.779	-0.057	-0.057	0.000	0.000	0.000	0.000
372	A	459	GLY	0	0.026	-0.001	76.412	-0.051	-0.051	0.000	0.000	0.000	0.000
373	A	460	GLU	-1	-0.939	-0.971	78.239	3.934	3.934	0.000	0.000	0.000	0.000
374	A	461	ALA	0	0.025	0.006	79.692	-0.060	-0.060	0.000	0.000	0.000	0.000
375	A	462	ASP	-1	-0.968	-0.978	79.913	3.968	3.968	0.000	0.000	0.000	0.000
376	A	463	LYS	1	0.862	0.922	81.923	-3.897	-3.897	0.000	0.000	0.000	0.000
377	A	464	GLU	-1	-0.965	-0.956	84.810	3.731	3.731	0.000	0.000	0.000	0.000
378	A	465	ALA	0	-0.021	-0.001	84.596	-0.044	-0.044	0.000	0.000	0.000	0.000
379	A	466	ARG	1	0.848	0.901	86.567	-3.637	-3.637	0.000	0.000	0.000	0.000
380	A	467	GLY	0	0.067	0.050	85.823	-0.028	-0.028	0.000	0.000	0.000	0.000
381	A	468	LEU	0	-0.059	-0.031	86.887	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	469	ASN	0	0.024	0.008	84.144	-0.045	-0.045	0.000	0.000	0.000	0.000
383	A	470	ILE	0	0.052	0.025	81.962	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	471	ASN	0	0.009	0.002	78.368	0.027	0.027	0.000	0.000	0.000	0.000
385	A	472	GLU	-1	-0.873	-0.942	79.277	4.043	4.043	0.000	0.000	0.000	0.000
386	A	473	ASN	0	-0.002	-0.008	74.728	0.046	0.046	0.000	0.000	0.000	0.000
387	A	474	ALA	0	0.020	0.006	75.140	0.059	0.059	0.000	0.000	0.000	0.000
388	A	475	ASP	-1	-0.863	-0.917	76.803	4.100	4.100	0.000	0.000	0.000	0.000
389	A	476	PHE	0	-0.019	-0.025	73.717	0.031	0.031	0.000	0.000	0.000	0.000
390	A	477	ILE	0	-0.006	-0.009	71.387	0.066	0.066	0.000	0.000	0.000	0.000
391	A	478	GLU	-1	-0.961	-0.981	72.650	4.275	4.275	0.000	0.000	0.000	0.000
392	A	479	LYS	1	0.905	0.951	74.527	-4.087	-4.087	0.000	0.000	0.000	0.000
393	A	480	ALA	0	-0.106	-0.036	69.548	0.042	0.042	0.000	0.000	0.000	0.000
394	A	481	GLY	0	-0.005	-0.001	69.611	0.081	0.081	0.000	0.000	0.000	0.000
395	A	482	GLY	0	-0.015	-0.032	69.272	0.054	0.054	0.000	0.000	0.000	0.000
396	A	483	MET	0	-0.005	0.004	70.281	0.010	0.010	0.000	0.000	0.000	0.000
397	A	484	GLU	-1	-0.860	-0.931	70.336	4.543	4.543	0.000	0.000	0.000	0.000
398	A	485	LYS	1	0.879	0.955	65.221	-4.912	-4.912	0.000	0.000	0.000	0.000
399	A	486	ILE	0	0.032	0.005	68.267	0.050	0.050	0.000	0.000	0.000	0.000
400	A	487	PHE	0	0.028	0.023	69.747	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	488	ASN	0	0.004	-0.004	67.915	-0.048	-0.048	0.000	0.000	0.000	0.000
402	A	489	CYS	0	-0.092	-0.038	65.886	0.076	0.076	0.000	0.000	0.000	0.000
403	A	490	GLN	0	-0.007	-0.009	67.341	0.001	0.001	0.000	0.000	0.000	0.000
404	A	491	GLN	0	-0.029	-0.021	67.970	-0.068	-0.068	0.000	0.000	0.000	0.000
405	A	492	ASN	0	-0.029	-0.004	61.469	0.087	0.087	0.000	0.000	0.000	0.000
406	A	493	GLU	-1	-0.908	-0.966	60.398	5.339	5.339	0.000	0.000	0.000	0.000
407	A	494	ASN	0	-0.047	-0.028	61.061	-0.026	-0.026	0.000	0.000	0.000	0.000
408	A	495	ASP	-1	-0.869	-0.937	63.129	4.922	4.922	0.000	0.000	0.000	0.000
409	A	496	LYS	1	0.816	0.886	59.524	-5.435	-5.435	0.000	0.000	0.000	0.000
410	A	497	ILE	0	-0.037	-0.014	61.292	-0.035	-0.035	0.000	0.000	0.000	0.000
411	A	498	TYR	0	0.009	0.030	65.540	-0.073	-0.073	0.000	0.000	0.000	0.000
412	A	499	GLU	-1	-0.917	-0.964	68.537	4.620	4.620	0.000	0.000	0.000	0.000
413	A	500	LYS	1	0.850	0.939	66.495	-4.921	-4.921	0.000	0.000	0.000	0.000
414	A	501	ALA	0	-0.002	-0.012	68.588	-0.052	-0.052	0.000	0.000	0.000	0.000
415	A	502	TYR	0	-0.011	0.002	70.413	-0.059	-0.059	0.000	0.000	0.000	0.000
416	A	503	LYS	1	0.975	0.991	72.753	-4.515	-4.515	0.000	0.000	0.000	0.000
417	A	504	ILE	0	-0.038	-0.003	69.813	-0.060	-0.060	0.000	0.000	0.000	0.000
418	A	505	ILE	0	-0.026	-0.016	73.613	-0.051	-0.051	0.000	0.000	0.000	0.000
419	A	506	GLU	-1	-0.959	-0.983	76.050	4.051	4.051	0.000	0.000	0.000	0.000
420	A	507	THR	0	-0.090	-0.052	77.487	-0.067	-0.067	0.000	0.000	0.000	0.000
421	A	508	TYR	0	-0.038	-0.031	75.241	-0.050	-0.050	0.000	0.000	0.000	0.000
422	A	509	PHE	0	-0.070	-0.030	74.524	0.000	0.000	0.000	0.000	0.000	0.000
423	A	510	GLY	0	0.015	0.023	79.519	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:GLU)