FMO DATABASE

FMODB ID: YV7N2

Calculation Name: 4HSC-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HSC

Chain ID: X

ChEMBL ID:

UniProt ID: P0DF97

Base Structure: X-ray

Registration Date: 2023-09-23

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	469
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7784980.196209
FMO2-HF: Nuclear repulsion	7603338.385387
FMO2-HF: Total energy	-181641.810823
FMO2-MP2: Total energy	-182181.443416

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(X:103:GLU)

Summations of interaction energy for fragment #1(X:103: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.
-128.298	-130.697	18.69	-9.324	-6.965	0.092

Interaction energy analysis for fragmet #1(X:103:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.915 / q_NPA : -0.947

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	X	105	HIS	1	0.784	0.873	1.641	-103.171	-106.252	18.688	-9.154	-6.453	0.092
4	X	106	THR	0	0.018	-0.014	6.093	-3.993	-3.993	0.000	0.000	0.000	0.000
5	X	107	GLU	-1	-0.926	-0.970	9.201	22.195	22.195	0.000	0.000	0.000	0.000
6	X	108	GLU	-1	-0.838	-0.903	7.204	37.858	37.858	0.000	0.000	0.000	0.000
7	X	109	ILE	0	-0.035	-0.018	9.613	-2.439	-2.439	0.000	0.000	0.000	0.000
8	X	110	ASN	0	0.061	0.020	12.094	-2.262	-2.262	0.000	0.000	0.000	0.000
9	X	111	ASP	-1	-0.850	-0.910	13.809	18.384	18.384	0.000	0.000	0.000	0.000
10	X	112	LYS	1	0.851	0.935	12.248	-24.907	-24.907	0.000	0.000	0.000	0.000
11	X	113	ILE	0	0.002	-0.006	15.447	-1.198	-1.198	0.000	0.000	0.000	0.000
12	X	114	TYR	0	0.007	-0.013	17.706	-0.945	-0.945	0.000	0.000	0.000	0.000
13	X	115	SER	0	-0.044	-0.040	18.563	-1.018	-1.018	0.000	0.000	0.000	0.000
14	X	116	LEU	0	-0.067	-0.004	19.136	-0.507	-0.507	0.000	0.000	0.000	0.000
15	X	117	ASN	0	-0.040	-0.024	21.831	-0.540	-0.540	0.000	0.000	0.000	0.000
16	X	118	TYR	0	0.020	0.011	23.712	0.068	0.068	0.000	0.000	0.000	0.000
17	X	119	ASN	0	0.048	0.027	27.860	-0.116	-0.116	0.000	0.000	0.000	0.000
18	X	120	GLU	-1	-0.800	-0.893	29.094	10.556	10.556	0.000	0.000	0.000	0.000
19	X	121	LEU	0	-0.011	-0.002	30.945	-0.045	-0.045	0.000	0.000	0.000	0.000
20	X	122	GLU	-1	-0.949	-0.981	32.688	9.426	9.426	0.000	0.000	0.000	0.000
21	X	123	VAL	0	-0.009	-0.012	27.713	-0.079	-0.079	0.000	0.000	0.000	0.000
22	X	124	LEU	0	-0.014	0.010	29.520	0.158	0.158	0.000	0.000	0.000	0.000
23	X	125	ALA	0	-0.054	-0.020	32.544	-0.317	-0.317	0.000	0.000	0.000	0.000
24	X	126	LYS	1	0.880	0.946	35.905	-8.163	-8.163	0.000	0.000	0.000	0.000
25	X	127	ASN	0	-0.014	-0.013	38.372	-0.264	-0.264	0.000	0.000	0.000	0.000
26	X	128	GLY	0	0.006	0.001	41.329	0.070	0.070	0.000	0.000	0.000	0.000
27	X	129	GLU	-1	-0.858	-0.903	44.412	6.888	6.888	0.000	0.000	0.000	0.000
28	X	130	THR	0	-0.013	0.000	47.699	0.019	0.019	0.000	0.000	0.000	0.000
29	X	131	ILE	0	-0.066	-0.033	49.891	-0.076	-0.076	0.000	0.000	0.000	0.000
30	X	132	GLU	-1	-0.853	-0.923	52.088	6.056	6.056	0.000	0.000	0.000	0.000
31	X	133	ASN	0	-0.029	-0.018	55.531	-0.098	-0.098	0.000	0.000	0.000	0.000
32	X	134	PHE	0	-0.038	-0.025	58.898	0.034	0.034	0.000	0.000	0.000	0.000
33	X	135	VAL	0	0.024	0.021	61.253	-0.040	-0.040	0.000	0.000	0.000	0.000
34	X	136	PRO	0	0.000	-0.006	64.198	0.006	0.006	0.000	0.000	0.000	0.000
35	X	137	LYS	1	0.867	0.927	65.219	-4.606	-4.606	0.000	0.000	0.000	0.000
36	X	138	GLU	-1	-0.740	-0.835	67.048	4.846	4.846	0.000	0.000	0.000	0.000
37	X	139	GLY	0	0.008	-0.005	70.301	0.013	0.013	0.000	0.000	0.000	0.000
38	X	140	VAL	0	0.012	0.008	71.938	-0.025	-0.025	0.000	0.000	0.000	0.000
39	X	141	LYS	1	0.851	0.924	74.725	-4.041	-4.041	0.000	0.000	0.000	0.000
40	X	142	LYS	1	0.822	0.921	73.517	-4.387	-4.387	0.000	0.000	0.000	0.000
41	X	143	ALA	0	0.053	0.008	76.829	-0.026	-0.026	0.000	0.000	0.000	0.000
42	X	144	ASP	-1	-0.781	-0.864	79.918	3.943	3.943	0.000	0.000	0.000	0.000
43	X	145	LYS	1	0.806	0.888	76.751	-4.136	-4.136	0.000	0.000	0.000	0.000
44	X	146	PHE	0	0.013	0.008	76.248	-0.006	-0.006	0.000	0.000	0.000	0.000
45	X	147	ILE	0	0.006	-0.002	70.391	0.014	0.014	0.000	0.000	0.000	0.000
46	X	148	VAL	0	0.002	0.006	70.637	0.003	0.003	0.000	0.000	0.000	0.000
47	X	149	ILE	0	-0.029	-0.010	65.176	0.044	0.044	0.000	0.000	0.000	0.000
48	X	150	GLU	-1	-0.828	-0.910	65.612	4.781	4.781	0.000	0.000	0.000	0.000
49	X	151	ARG	1	0.771	0.866	61.184	-5.005	-5.005	0.000	0.000	0.000	0.000
50	X	152	LYS	1	0.911	0.951	60.206	-5.117	-5.117	0.000	0.000	0.000	0.000
51	X	153	LYS	1	0.833	0.925	53.075	-5.959	-5.959	0.000	0.000	0.000	0.000
52	X	154	LYS	1	0.809	0.881	54.592	-5.600	-5.600	0.000	0.000	0.000	0.000
53	X	155	ASN	0	-0.007	-0.013	48.948	0.156	0.156	0.000	0.000	0.000	0.000
54	X	156	ILE	0	0.020	0.025	46.422	-0.068	-0.068	0.000	0.000	0.000	0.000
55	X	157	ASN	0	0.033	0.001	43.785	0.262	0.262	0.000	0.000	0.000	0.000
56	X	158	THR	0	0.001	0.011	42.961	-0.038	-0.038	0.000	0.000	0.000	0.000
57	X	159	THR	0	0.009	0.003	37.706	0.113	0.113	0.000	0.000	0.000	0.000
58	X	160	PRO	0	-0.013	0.017	38.525	0.010	0.010	0.000	0.000	0.000	0.000
59	X	161	VAL	0	0.066	0.013	35.180	0.192	0.192	0.000	0.000	0.000	0.000
60	X	162	ASP	-1	-0.848	-0.883	34.626	8.563	8.563	0.000	0.000	0.000	0.000
61	X	163	ILE	0	-0.032	-0.018	32.964	-0.223	-0.223	0.000	0.000	0.000	0.000
62	X	164	SER	0	0.008	-0.014	35.336	0.079	0.079	0.000	0.000	0.000	0.000
63	X	165	ILE	0	-0.010	0.010	32.762	0.251	0.251	0.000	0.000	0.000	0.000
64	X	166	ILE	0	-0.068	-0.030	35.393	-0.306	-0.306	0.000	0.000	0.000	0.000
65	X	167	ASP	-1	-0.884	-0.927	34.123	9.495	9.495	0.000	0.000	0.000	0.000
66	X	168	SER	0	-0.044	-0.031	34.983	-0.032	-0.032	0.000	0.000	0.000	0.000
67	X	169	VAL	0	-0.045	-0.040	29.016	0.102	0.102	0.000	0.000	0.000	0.000
68	X	170	THR	0	-0.084	-0.071	29.492	0.459	0.459	0.000	0.000	0.000	0.000
69	X	171	ASP	-1	-0.854	-0.938	26.263	11.721	11.721	0.000	0.000	0.000	0.000
70	X	172	ARG	1	0.939	1.007	25.456	-11.297	-11.297	0.000	0.000	0.000	0.000
71	X	173	THR	0	-0.016	-0.013	25.773	0.495	0.495	0.000	0.000	0.000	0.000
72	X	174	TYR	0	-0.031	-0.020	20.818	-0.260	-0.260	0.000	0.000	0.000	0.000
73	X	175	PRO	0	0.031	0.009	26.204	0.327	0.327	0.000	0.000	0.000	0.000
74	X	176	ALA	0	0.025	0.012	21.688	0.297	0.297	0.000	0.000	0.000	0.000
75	X	177	ALA	0	0.003	0.024	21.252	0.885	0.885	0.000	0.000	0.000	0.000
76	X	178	LEU	0	-0.014	-0.010	16.853	-0.079	-0.079	0.000	0.000	0.000	0.000
77	X	179	GLN	0	-0.006	-0.022	21.109	-0.302	-0.302	0.000	0.000	0.000	0.000
78	X	180	LEU	0	-0.018	0.005	20.393	0.352	0.352	0.000	0.000	0.000	0.000
79	X	181	ALA	0	-0.016	-0.010	23.856	-0.566	-0.566	0.000	0.000	0.000	0.000
80	X	182	ASN	0	0.050	0.015	25.978	-0.376	-0.376	0.000	0.000	0.000	0.000
81	X	183	LYS	1	0.952	0.951	28.624	-9.027	-9.027	0.000	0.000	0.000	0.000
82	X	184	GLY	0	0.043	0.037	30.481	-0.320	-0.320	0.000	0.000	0.000	0.000
83	X	185	PHE	0	0.061	0.035	28.152	-0.320	-0.320	0.000	0.000	0.000	0.000
84	X	186	THR	0	-0.054	-0.030	30.717	-0.371	-0.371	0.000	0.000	0.000	0.000
85	X	187	GLU	-1	-0.930	-0.950	33.907	8.395	8.395	0.000	0.000	0.000	0.000
86	X	188	ASN	0	-0.023	-0.019	33.878	-0.288	-0.288	0.000	0.000	0.000	0.000
87	X	189	LYS	1	0.837	0.908	31.996	-9.221	-9.221	0.000	0.000	0.000	0.000
88	X	190	PRO	0	0.041	0.041	27.443	0.131	0.131	0.000	0.000	0.000	0.000
89	X	191	ASP	-1	-0.810	-0.892	24.093	11.911	11.911	0.000	0.000	0.000	0.000
90	X	192	ALA	0	0.008	-0.004	22.361	0.133	0.133	0.000	0.000	0.000	0.000
91	X	193	VAL	0	-0.012	-0.006	16.758	0.446	0.446	0.000	0.000	0.000	0.000
92	X	194	VAL	0	0.029	0.018	17.159	0.303	0.303	0.000	0.000	0.000	0.000
93	X	195	THR	0	-0.020	-0.022	12.058	0.536	0.536	0.000	0.000	0.000	0.000
94	X	196	LYS	1	0.909	0.956	7.687	-32.612	-32.612	0.000	0.000	0.000	0.000
95	X	197	ARG	1	0.843	0.917	12.149	-15.881	-15.881	0.000	0.000	0.000	0.000
96	X	198	ASN	0	0.001	0.001	11.580	1.040	1.040	0.000	0.000	0.000	0.000
97	X	199	PRO	0	-0.021	-0.013	14.153	-0.767	-0.767	0.000	0.000	0.000	0.000
98	X	200	GLN	0	-0.014	-0.009	17.422	0.598	0.598	0.000	0.000	0.000	0.000
99	X	201	LYS	1	0.782	0.895	20.566	-13.319	-13.319	0.000	0.000	0.000	0.000
100	X	202	ILE	0	0.022	0.007	24.086	0.096	0.096	0.000	0.000	0.000	0.000
101	X	203	HIS	0	-0.036	-0.030	27.091	-0.291	-0.291	0.000	0.000	0.000	0.000
102	X	204	ILE	0	0.011	0.017	30.747	-0.006	-0.006	0.000	0.000	0.000	0.000
103	X	205	ASP	-1	-0.794	-0.873	33.917	8.201	8.201	0.000	0.000	0.000	0.000
104	X	206	LEU	0	0.001	0.006	37.177	-0.242	-0.242	0.000	0.000	0.000	0.000
105	X	207	PRO	0	-0.010	-0.007	39.417	0.061	0.061	0.000	0.000	0.000	0.000
106	X	208	GLY	0	0.000	-0.017	42.065	-0.018	-0.018	0.000	0.000	0.000	0.000
107	X	209	MET	0	-0.010	0.026	35.856	-0.025	-0.025	0.000	0.000	0.000	0.000
108	X	210	GLY	0	-0.021	-0.048	36.778	-0.044	-0.044	0.000	0.000	0.000	0.000
109	X	211	ASP	-1	-0.790	-0.921	34.077	8.430	8.430	0.000	0.000	0.000	0.000
110	X	212	LYS	1	0.791	0.948	32.933	-8.304	-8.304	0.000	0.000	0.000	0.000
111	X	213	ALA	0	0.048	0.033	33.709	0.078	0.078	0.000	0.000	0.000	0.000
112	X	214	THR	0	-0.016	-0.004	28.104	0.082	0.082	0.000	0.000	0.000	0.000
113	X	215	VAL	0	0.022	0.023	26.923	-0.040	-0.040	0.000	0.000	0.000	0.000
114	X	216	GLU	-1	-0.820	-0.901	20.723	13.732	13.732	0.000	0.000	0.000	0.000
115	X	217	VAL	0	-0.009	-0.006	21.472	-0.110	-0.110	0.000	0.000	0.000	0.000
116	X	218	ASN	0	-0.005	-0.023	15.992	0.394	0.394	0.000	0.000	0.000	0.000
117	X	219	ASP	-1	-0.854	-0.938	16.647	17.740	17.740	0.000	0.000	0.000	0.000
118	X	220	PRO	0	0.011	0.039	17.173	-0.640	-0.640	0.000	0.000	0.000	0.000
119	X	221	THR	0	0.031	0.017	18.757	-0.203	-0.203	0.000	0.000	0.000	0.000
120	X	222	TYR	0	0.089	0.036	20.920	-0.366	-0.366	0.000	0.000	0.000	0.000
121	X	223	ALA	0	0.002	0.014	23.941	-0.497	-0.497	0.000	0.000	0.000	0.000
122	X	224	ASN	0	-0.023	-0.016	20.421	-0.922	-0.922	0.000	0.000	0.000	0.000
123	X	225	VAL	0	-0.010	0.008	23.153	-0.330	-0.330	0.000	0.000	0.000	0.000
124	X	226	SER	0	0.011	-0.007	25.656	-0.481	-0.481	0.000	0.000	0.000	0.000
125	X	227	THR	0	0.027	0.012	27.386	-0.439	-0.439	0.000	0.000	0.000	0.000
126	X	228	ALA	0	-0.032	-0.003	26.514	-0.328	-0.328	0.000	0.000	0.000	0.000
127	X	229	ILE	0	-0.014	-0.017	28.613	-0.307	-0.307	0.000	0.000	0.000	0.000
128	X	230	ASP	-1	-0.895	-0.946	31.277	8.995	8.995	0.000	0.000	0.000	0.000
129	X	231	ASN	0	-0.094	-0.066	30.797	-0.496	-0.496	0.000	0.000	0.000	0.000
130	X	232	LEU	0	0.006	0.015	30.566	-0.246	-0.246	0.000	0.000	0.000	0.000
131	X	233	VAL	0	-0.006	-0.011	34.115	-0.309	-0.309	0.000	0.000	0.000	0.000
132	X	234	ASN	0	-0.010	-0.017	36.431	-0.433	-0.433	0.000	0.000	0.000	0.000
133	X	235	GLN	0	0.034	0.028	33.867	-0.012	-0.012	0.000	0.000	0.000	0.000
134	X	236	TRP	0	0.004	0.005	38.282	-0.273	-0.273	0.000	0.000	0.000	0.000
135	X	237	HIS	0	-0.043	-0.030	40.273	-0.351	-0.351	0.000	0.000	0.000	0.000
136	X	238	ASP	-1	-0.931	-0.958	41.147	7.150	7.150	0.000	0.000	0.000	0.000
137	X	239	ASN	0	-0.143	-0.080	40.122	0.021	0.021	0.000	0.000	0.000	0.000
138	X	240	TYR	0	-0.004	-0.014	38.576	0.021	0.021	0.000	0.000	0.000	0.000
139	X	241	SER	0	0.012	0.038	43.868	-0.176	-0.176	0.000	0.000	0.000	0.000
140	X	242	GLY	0	0.030	0.013	46.062	-0.149	-0.149	0.000	0.000	0.000	0.000
141	X	243	GLY	0	-0.076	-0.039	47.915	-0.140	-0.140	0.000	0.000	0.000	0.000
142	X	244	ASN	0	-0.072	-0.038	49.472	-0.190	-0.190	0.000	0.000	0.000	0.000
143	X	245	THR	0	-0.031	-0.019	48.592	0.096	0.096	0.000	0.000	0.000	0.000
144	X	246	LEU	0	-0.008	-0.002	43.781	-0.103	-0.103	0.000	0.000	0.000	0.000
145	X	247	PRO	0	-0.013	0.001	47.647	0.043	0.043	0.000	0.000	0.000	0.000
146	X	248	ALA	0	0.005	0.004	45.796	0.124	0.124	0.000	0.000	0.000	0.000
147	X	249	ARG	1	0.948	0.984	39.237	-7.816	-7.816	0.000	0.000	0.000	0.000
148	X	250	THR	0	-0.044	-0.046	44.734	0.092	0.092	0.000	0.000	0.000	0.000
149	X	251	GLN	0	-0.060	-0.033	40.700	-0.020	-0.020	0.000	0.000	0.000	0.000
150	X	252	TYR	0	-0.069	-0.072	45.607	0.036	0.036	0.000	0.000	0.000	0.000
151	X	253	THR	0	-0.019	0.002	46.237	-0.006	-0.006	0.000	0.000	0.000	0.000
152	X	254	GLU	-1	-0.777	-0.860	49.201	5.706	5.706	0.000	0.000	0.000	0.000
153	X	255	SER	0	0.003	-0.011	51.755	0.030	0.030	0.000	0.000	0.000	0.000
154	X	256	MET	0	-0.006	0.024	53.618	-0.016	-0.016	0.000	0.000	0.000	0.000
155	X	257	VAL	0	-0.019	-0.004	52.204	0.129	0.129	0.000	0.000	0.000	0.000
156	X	258	TYR	0	0.009	-0.010	53.187	-0.140	-0.140	0.000	0.000	0.000	0.000
157	X	259	SER	0	-0.002	-0.007	49.723	-0.020	-0.020	0.000	0.000	0.000	0.000
158	X	260	LYS	1	0.898	0.940	46.583	-6.629	-6.629	0.000	0.000	0.000	0.000
159	X	261	SER	0	0.042	-0.002	45.062	0.073	0.073	0.000	0.000	0.000	0.000
160	X	262	GLN	0	0.066	0.031	45.967	0.092	0.092	0.000	0.000	0.000	0.000
161	X	263	ILE	0	-0.002	0.000	48.007	0.040	0.040	0.000	0.000	0.000	0.000
162	X	264	GLU	-1	-0.793	-0.864	41.525	7.820	7.820	0.000	0.000	0.000	0.000
163	X	265	ALA	0	-0.020	-0.018	43.748	0.108	0.108	0.000	0.000	0.000	0.000
164	X	266	ALA	0	-0.056	-0.023	44.800	0.038	0.038	0.000	0.000	0.000	0.000
165	X	267	LEU	0	-0.023	-0.009	46.591	-0.017	-0.017	0.000	0.000	0.000	0.000
166	X	268	ASN	0	-0.020	-0.010	39.190	0.138	0.138	0.000	0.000	0.000	0.000
167	X	269	VAL	0	-0.002	0.000	41.762	0.142	0.142	0.000	0.000	0.000	0.000
168	X	270	ASN	0	0.007	0.009	38.552	-0.286	-0.286	0.000	0.000	0.000	0.000
169	X	271	SER	0	-0.004	-0.047	41.676	-0.158	-0.158	0.000	0.000	0.000	0.000
170	X	272	LYS	1	0.933	0.965	39.796	-8.011	-8.011	0.000	0.000	0.000	0.000
171	X	273	ILE	0	0.049	0.038	40.730	-0.117	-0.117	0.000	0.000	0.000	0.000
172	X	274	LEU	0	-0.004	0.027	44.102	-0.174	-0.174	0.000	0.000	0.000	0.000
173	X	275	ASP	-1	-0.855	-0.947	47.206	6.304	6.304	0.000	0.000	0.000	0.000
174	X	276	GLY	0	-0.016	0.000	46.749	-0.125	-0.125	0.000	0.000	0.000	0.000
175	X	277	THR	0	-0.006	-0.017	46.309	-0.137	-0.137	0.000	0.000	0.000	0.000
176	X	278	LEU	0	0.026	0.017	49.110	-0.168	-0.168	0.000	0.000	0.000	0.000
177	X	279	GLY	0	-0.021	0.010	51.512	-0.166	-0.166	0.000	0.000	0.000	0.000
178	X	280	ILE	0	0.030	0.008	50.157	-0.117	-0.117	0.000	0.000	0.000	0.000
179	X	281	ASP	-1	-0.768	-0.864	53.771	5.527	5.527	0.000	0.000	0.000	0.000
180	X	282	PHE	0	0.068	0.006	50.205	-0.082	-0.082	0.000	0.000	0.000	0.000
181	X	283	LYS	1	0.904	0.966	55.408	-5.539	-5.539	0.000	0.000	0.000	0.000
182	X	284	SER	0	-0.010	-0.015	58.051	-0.095	-0.095	0.000	0.000	0.000	0.000
183	X	285	ILE	0	0.022	0.018	56.041	-0.094	-0.094	0.000	0.000	0.000	0.000
184	X	286	SER	0	-0.026	-0.005	57.664	-0.078	-0.078	0.000	0.000	0.000	0.000
185	X	287	LYS	1	0.810	0.887	59.618	-5.092	-5.092	0.000	0.000	0.000	0.000
186	X	288	GLY	0	0.017	0.014	62.483	-0.099	-0.099	0.000	0.000	0.000	0.000
187	X	289	GLU	-1	-0.920	-0.951	63.676	4.878	4.878	0.000	0.000	0.000	0.000
188	X	290	LYS	1	0.833	0.923	60.229	-5.346	-5.346	0.000	0.000	0.000	0.000
189	X	291	LYS	1	0.843	0.933	61.049	-4.882	-4.882	0.000	0.000	0.000	0.000
190	X	292	VAL	0	0.016	-0.007	55.983	-0.033	-0.033	0.000	0.000	0.000	0.000
191	X	293	MET	0	0.007	0.025	55.985	0.040	0.040	0.000	0.000	0.000	0.000
192	X	294	ILE	0	-0.029	-0.016	50.444	-0.020	-0.020	0.000	0.000	0.000	0.000
193	X	295	ALA	0	0.016	0.014	51.640	0.018	0.018	0.000	0.000	0.000	0.000
194	X	296	ALA	0	-0.019	-0.010	46.528	0.034	0.034	0.000	0.000	0.000	0.000
195	X	297	TYR	0	0.010	-0.008	48.124	-0.031	-0.031	0.000	0.000	0.000	0.000
196	X	298	LYS	1	0.901	0.958	41.457	-7.554	-7.554	0.000	0.000	0.000	0.000
197	X	299	GLN	0	0.042	0.035	44.581	0.013	0.013	0.000	0.000	0.000	0.000
198	X	300	ILE	0	0.004	-0.005	39.614	0.106	0.106	0.000	0.000	0.000	0.000
199	X	301	PHE	0	-0.029	-0.031	41.374	-0.148	-0.148	0.000	0.000	0.000	0.000
200	X	302	TYR	0	0.038	0.023	35.574	-0.140	-0.140	0.000	0.000	0.000	0.000
201	X	303	THR	0	-0.099	-0.069	35.111	0.143	0.143	0.000	0.000	0.000	0.000
202	X	304	VAL	0	0.016	0.010	29.767	-0.023	-0.023	0.000	0.000	0.000	0.000
203	X	305	SER	0	-0.047	-0.028	30.076	0.181	0.181	0.000	0.000	0.000	0.000
204	X	306	ALA	0	0.001	-0.003	24.604	0.107	0.107	0.000	0.000	0.000	0.000
205	X	307	ASN	0	-0.028	-0.023	23.969	-0.214	-0.214	0.000	0.000	0.000	0.000
206	X	308	LEU	0	0.013	0.005	23.549	0.399	0.399	0.000	0.000	0.000	0.000
207	X	309	PRO	0	0.005	0.015	18.836	-0.002	-0.002	0.000	0.000	0.000	0.000
208	X	310	ASN	0	-0.024	-0.001	19.445	-1.046	-1.046	0.000	0.000	0.000	0.000
209	X	311	ASN	0	-0.071	-0.056	16.395	-0.855	-0.855	0.000	0.000	0.000	0.000
210	X	312	PRO	0	0.006	0.003	16.450	0.380	0.380	0.000	0.000	0.000	0.000
211	X	313	ALA	0	0.008	-0.016	11.905	0.371	0.371	0.000	0.000	0.000	0.000
212	X	314	ASP	-1	-0.783	-0.868	12.798	18.462	18.462	0.000	0.000	0.000	0.000
213	X	315	VAL	0	0.001	0.016	15.019	-0.164	-0.164	0.000	0.000	0.000	0.000
214	X	316	PHE	0	-0.031	-0.024	10.808	-0.328	-0.328	0.000	0.000	0.000	0.000
215	X	317	ASP	-1	-0.765	-0.862	7.827	32.566	32.566	0.000	0.000	0.000	0.000
216	X	318	LYS	1	0.992	1.004	3.878	-33.769	-33.424	0.001	-0.092	-0.254	0.000
217	X	319	SER	0	-0.075	-0.068	3.615	3.367	3.468	0.003	-0.069	-0.034	0.000
218	X	320	VAL	0	-0.039	-0.006	4.651	3.985	4.150	-0.001	-0.003	-0.161	0.000
219	X	321	THR	0	-0.018	-0.035	4.818	-0.333	-0.262	-0.001	-0.006	-0.063	0.000
220	X	322	PHE	0	0.056	0.007	7.459	-3.758	-3.758	0.000	0.000	0.000	0.000
221	X	323	LYS	1	0.954	0.968	8.881	-33.347	-33.347	0.000	0.000	0.000	0.000
222	X	324	GLU	-1	-0.892	-0.925	7.606	34.315	34.315	0.000	0.000	0.000	0.000
223	X	325	LEU	0	0.030	0.019	11.329	-2.114	-2.114	0.000	0.000	0.000	0.000
224	X	326	GLN	0	0.000	0.009	13.772	-0.190	-0.190	0.000	0.000	0.000	0.000
225	X	327	ARG	1	0.902	0.958	10.018	-27.824	-27.824	0.000	0.000	0.000	0.000
226	X	328	LYS	1	0.810	0.906	13.365	-21.472	-21.472	0.000	0.000	0.000	0.000
227	X	329	GLY	0	0.044	0.016	17.422	-0.725	-0.725	0.000	0.000	0.000	0.000
228	X	330	VAL	0	-0.012	0.004	16.951	-0.589	-0.589	0.000	0.000	0.000	0.000
229	X	331	SER	0	-0.041	-0.056	18.762	0.565	0.565	0.000	0.000	0.000	0.000
230	X	332	ASN	0	0.023	0.003	20.922	0.063	0.063	0.000	0.000	0.000	0.000
231	X	333	GLU	-1	-0.875	-0.920	23.862	12.300	12.300	0.000	0.000	0.000	0.000
232	X	334	ALA	0	-0.035	-0.003	23.332	-0.500	-0.500	0.000	0.000	0.000	0.000
233	X	335	PRO	0	0.013	0.018	21.743	0.789	0.789	0.000	0.000	0.000	0.000
234	X	336	PRO	0	0.007	0.005	18.500	-0.341	-0.341	0.000	0.000	0.000	0.000
235	X	337	LEU	0	-0.031	-0.006	21.318	-0.403	-0.403	0.000	0.000	0.000	0.000
236	X	338	PHE	0	0.020	0.009	20.587	0.548	0.548	0.000	0.000	0.000	0.000
237	X	339	VAL	0	-0.004	0.014	23.277	-0.574	-0.574	0.000	0.000	0.000	0.000
238	X	340	SER	0	0.040	0.015	25.884	0.150	0.150	0.000	0.000	0.000	0.000
239	X	341	ASN	0	-0.010	-0.023	27.722	-0.213	-0.213	0.000	0.000	0.000	0.000
240	X	342	VAL	0	0.009	0.025	29.624	0.057	0.057	0.000	0.000	0.000	0.000
241	X	343	ALA	0	0.029	0.013	32.386	-0.115	-0.115	0.000	0.000	0.000	0.000
242	X	344	TYR	0	0.052	0.008	31.253	0.137	0.137	0.000	0.000	0.000	0.000
243	X	345	GLY	0	0.013	-0.003	37.708	-0.171	-0.171	0.000	0.000	0.000	0.000
244	X	346	ARG	1	0.900	0.975	41.342	-6.995	-6.995	0.000	0.000	0.000	0.000
245	X	347	THR	0	0.034	0.012	42.011	-0.035	-0.035	0.000	0.000	0.000	0.000
246	X	348	VAL	0	-0.017	0.001	44.924	-0.070	-0.070	0.000	0.000	0.000	0.000
247	X	349	PHE	0	-0.008	-0.005	43.794	0.032	0.032	0.000	0.000	0.000	0.000
248	X	350	VAL	0	0.029	0.010	49.810	-0.100	-0.100	0.000	0.000	0.000	0.000
249	X	351	LYS	1	0.813	0.899	53.529	-5.728	-5.728	0.000	0.000	0.000	0.000
250	X	352	LEU	0	-0.017	0.001	55.517	-0.097	-0.097	0.000	0.000	0.000	0.000
251	X	353	GLU	-1	-0.841	-0.917	58.827	5.517	5.517	0.000	0.000	0.000	0.000
252	X	354	THR	0	0.020	-0.009	60.842	-0.107	-0.107	0.000	0.000	0.000	0.000
253	X	355	SER	0	0.028	0.013	64.168	0.059	0.059	0.000	0.000	0.000	0.000
254	X	356	SER	0	-0.024	-0.001	66.583	-0.086	-0.086	0.000	0.000	0.000	0.000
255	X	357	LYS	1	0.879	0.911	67.725	-4.681	-4.681	0.000	0.000	0.000	0.000
256	X	358	SER	0	-0.032	-0.026	69.702	-0.055	-0.055	0.000	0.000	0.000	0.000
257	X	359	ASN	0	0.007	-0.002	68.171	0.112	0.112	0.000	0.000	0.000	0.000
258	X	360	ASP	-1	-0.825	-0.894	67.425	4.637	4.637	0.000	0.000	0.000	0.000
259	X	361	VAL	0	-0.027	-0.011	63.280	0.035	0.035	0.000	0.000	0.000	0.000
260	X	362	GLU	-1	-0.873	-0.932	58.912	5.478	5.478	0.000	0.000	0.000	0.000
261	X	363	ALA	0	0.008	0.002	61.770	0.058	0.058	0.000	0.000	0.000	0.000
262	X	364	ALA	0	-0.006	-0.010	63.965	0.009	0.009	0.000	0.000	0.000	0.000
263	X	365	PHE	0	-0.036	-0.045	59.994	0.003	0.003	0.000	0.000	0.000	0.000
264	X	366	SER	0	0.056	-0.002	58.304	0.026	0.026	0.000	0.000	0.000	0.000
265	X	367	ALA	0	-0.055	-0.020	60.156	0.033	0.033	0.000	0.000	0.000	0.000
266	X	368	ALA	0	0.007	-0.003	61.837	-0.011	-0.011	0.000	0.000	0.000	0.000
267	X	369	LEU	0	-0.002	-0.002	55.421	-0.001	-0.001	0.000	0.000	0.000	0.000
268	X	370	LYS	1	0.912	0.977	58.438	-5.297	-5.297	0.000	0.000	0.000	0.000
269	X	371	GLY	0	0.021	0.000	59.990	0.027	0.027	0.000	0.000	0.000	0.000
270	X	372	THR	0	0.029	0.004	62.605	-0.010	-0.010	0.000	0.000	0.000	0.000
271	X	373	ASP	-1	-0.931	-0.950	65.542	4.695	4.695	0.000	0.000	0.000	0.000
272	X	374	VAL	0	-0.032	-0.008	65.164	-0.055	-0.055	0.000	0.000	0.000	0.000
273	X	375	LYS	1	0.838	0.891	67.512	-4.787	-4.787	0.000	0.000	0.000	0.000
274	X	376	THR	0	-0.034	0.001	70.518	-0.085	-0.085	0.000	0.000	0.000	0.000
275	X	377	ASN	0	0.013	-0.014	70.492	-0.012	-0.012	0.000	0.000	0.000	0.000
276	X	378	GLY	0	0.038	0.025	72.573	0.006	0.006	0.000	0.000	0.000	0.000
277	X	379	LYS	1	0.899	0.939	72.166	-4.286	-4.286	0.000	0.000	0.000	0.000
278	X	380	TYR	0	0.015	-0.003	67.098	0.061	0.061	0.000	0.000	0.000	0.000
279	X	381	SER	0	0.084	0.042	68.895	0.072	0.072	0.000	0.000	0.000	0.000
280	X	382	ASP	-1	-0.814	-0.882	70.805	4.326	4.326	0.000	0.000	0.000	0.000
281	X	383	ILE	0	-0.065	-0.032	66.630	0.018	0.018	0.000	0.000	0.000	0.000
282	X	384	LEU	0	-0.013	0.010	64.145	0.050	0.050	0.000	0.000	0.000	0.000
283	X	385	GLU	-1	-0.897	-0.929	67.288	4.445	4.445	0.000	0.000	0.000	0.000
284	X	386	ASN	0	-0.106	-0.049	69.404	-0.020	-0.020	0.000	0.000	0.000	0.000
285	X	387	SER	0	-0.046	-0.031	63.891	0.066	0.066	0.000	0.000	0.000	0.000
286	X	388	SER	0	-0.026	0.001	62.310	-0.053	-0.053	0.000	0.000	0.000	0.000
287	X	389	PHE	0	0.031	0.011	59.513	0.068	0.068	0.000	0.000	0.000	0.000
288	X	390	THR	0	-0.037	-0.020	54.183	-0.010	-0.010	0.000	0.000	0.000	0.000
289	X	391	ALA	0	0.040	0.025	53.642	0.034	0.034	0.000	0.000	0.000	0.000
290	X	392	VAL	0	-0.018	-0.020	48.608	-0.042	-0.042	0.000	0.000	0.000	0.000
291	X	393	VAL	0	-0.034	-0.009	47.283	0.034	0.034	0.000	0.000	0.000	0.000
292	X	394	LEU	0	-0.045	-0.022	42.323	-0.009	-0.009	0.000	0.000	0.000	0.000
293	X	395	GLY	0	0.059	0.007	43.461	-0.065	-0.065	0.000	0.000	0.000	0.000
294	X	396	GLY	0	-0.025	-0.031	39.414	0.114	0.114	0.000	0.000	0.000	0.000
295	X	397	ASP	-1	-0.814	-0.910	38.144	8.149	8.149	0.000	0.000	0.000	0.000
296	X	398	ALA	0	-0.037	-0.028	39.793	-0.214	-0.214	0.000	0.000	0.000	0.000
297	X	399	ALA	0	-0.045	-0.025	42.270	-0.227	-0.227	0.000	0.000	0.000	0.000
298	X	400	GLU	-1	-0.863	-0.898	42.616	7.337	7.337	0.000	0.000	0.000	0.000
299	X	401	HIS	0	-0.046	0.005	41.943	-0.188	-0.188	0.000	0.000	0.000	0.000
300	X	402	ASN	0	0.016	0.011	46.597	-0.174	-0.174	0.000	0.000	0.000	0.000
301	X	403	LYS	1	0.835	0.912	50.241	-6.027	-6.027	0.000	0.000	0.000	0.000
302	X	404	VAL	0	0.004	0.012	52.950	-0.093	-0.093	0.000	0.000	0.000	0.000
303	X	405	VAL	0	-0.019	-0.016	56.414	0.031	0.031	0.000	0.000	0.000	0.000
304	X	406	THR	0	0.017	0.009	59.174	-0.108	-0.108	0.000	0.000	0.000	0.000
305	X	407	LYS	1	0.850	0.900	62.228	-4.771	-4.771	0.000	0.000	0.000	0.000
306	X	408	ASP	-1	-0.812	-0.907	64.343	4.878	4.878	0.000	0.000	0.000	0.000
307	X	409	PHE	0	0.007	-0.019	58.311	0.084	0.084	0.000	0.000	0.000	0.000
308	X	410	ASP	-1	-0.768	-0.878	61.339	5.022	5.022	0.000	0.000	0.000	0.000
309	X	411	VAL	0	-0.029	-0.009	59.543	0.076	0.076	0.000	0.000	0.000	0.000
310	X	412	ILE	0	-0.023	-0.008	56.429	0.103	0.103	0.000	0.000	0.000	0.000
311	X	413	ARG	1	0.848	0.923	56.750	-5.095	-5.095	0.000	0.000	0.000	0.000
312	X	414	ASN	0	-0.004	-0.005	57.128	0.093	0.093	0.000	0.000	0.000	0.000
313	X	415	VAL	0	0.025	0.036	52.963	0.086	0.086	0.000	0.000	0.000	0.000
314	X	416	ILE	0	-0.011	-0.003	52.128	0.126	0.126	0.000	0.000	0.000	0.000
315	X	417	LYS	1	0.837	0.901	52.166	-5.424	-5.424	0.000	0.000	0.000	0.000
316	X	418	ASP	-1	-0.886	-0.930	53.134	5.758	5.758	0.000	0.000	0.000	0.000
317	X	419	ASN	0	-0.051	-0.034	48.559	0.226	0.226	0.000	0.000	0.000	0.000
318	X	420	ALA	0	0.005	0.004	48.128	0.158	0.158	0.000	0.000	0.000	0.000
319	X	421	THR	0	-0.027	-0.013	48.668	0.005	0.005	0.000	0.000	0.000	0.000
320	X	422	PHE	0	0.052	0.038	40.785	0.022	0.022	0.000	0.000	0.000	0.000
321	X	423	SER	0	0.059	0.014	46.181	-0.109	-0.109	0.000	0.000	0.000	0.000
322	X	424	ARG	1	1.015	1.009	44.354	-6.404	-6.404	0.000	0.000	0.000	0.000
323	X	425	LYS	1	0.906	0.946	45.249	-5.979	-5.979	0.000	0.000	0.000	0.000
324	X	426	ASN	0	-0.078	-0.023	46.530	-0.105	-0.105	0.000	0.000	0.000	0.000
325	X	427	PRO	0	0.067	0.032	41.697	0.072	0.072	0.000	0.000	0.000	0.000
326	X	428	ALA	0	-0.012	0.002	39.281	-0.133	-0.133	0.000	0.000	0.000	0.000
327	X	429	TYR	0	-0.044	-0.036	37.770	0.063	0.063	0.000	0.000	0.000	0.000
328	X	430	PRO	0	0.050	0.028	33.703	-0.095	-0.095	0.000	0.000	0.000	0.000
329	X	431	ILE	0	-0.028	-0.016	35.865	-0.117	-0.117	0.000	0.000	0.000	0.000
330	X	432	SER	0	-0.079	-0.052	35.868	-0.117	-0.117	0.000	0.000	0.000	0.000
331	X	433	TYR	0	-0.012	-0.012	28.657	-0.014	-0.014	0.000	0.000	0.000	0.000
332	X	434	THR	0	0.053	0.035	30.913	-0.209	-0.209	0.000	0.000	0.000	0.000
333	X	435	SER	0	-0.013	-0.015	27.111	0.396	0.396	0.000	0.000	0.000	0.000
334	X	436	VAL	0	-0.019	0.004	24.847	-0.420	-0.420	0.000	0.000	0.000	0.000
335	X	437	PHE	0	0.047	0.011	24.903	0.477	0.477	0.000	0.000	0.000	0.000
336	X	438	LEU	0	-0.014	0.000	17.201	-0.078	-0.078	0.000	0.000	0.000	0.000
337	X	439	LYS	1	0.849	0.927	20.810	-13.076	-13.076	0.000	0.000	0.000	0.000
338	X	440	ASN	0	-0.059	-0.048	21.807	0.123	0.123	0.000	0.000	0.000	0.000
339	X	441	ASN	0	0.012	-0.005	23.118	-0.281	-0.281	0.000	0.000	0.000	0.000
340	X	442	LYS	1	0.848	0.936	25.966	-10.227	-10.227	0.000	0.000	0.000	0.000
341	X	443	ILE	0	0.023	-0.002	28.838	0.203	0.203	0.000	0.000	0.000	0.000
342	X	444	ALA	0	-0.011	-0.006	28.982	-0.111	-0.111	0.000	0.000	0.000	0.000
343	X	445	GLY	0	-0.007	0.003	31.102	-0.181	-0.181	0.000	0.000	0.000	0.000
344	X	446	VAL	0	0.002	0.002	33.885	0.129	0.129	0.000	0.000	0.000	0.000
345	X	447	ASN	0	-0.022	-0.022	35.985	-0.260	-0.260	0.000	0.000	0.000	0.000
346	X	448	ASN	0	-0.006	-0.003	38.824	0.003	0.003	0.000	0.000	0.000	0.000
347	X	449	ARG	1	0.870	0.928	39.723	-7.994	-7.994	0.000	0.000	0.000	0.000
348	X	450	THR	0	-0.010	-0.010	43.988	0.059	0.059	0.000	0.000	0.000	0.000
349	X	451	GLU	-1	-0.803	-0.882	46.699	6.145	6.145	0.000	0.000	0.000	0.000
350	X	452	TYR	0	-0.009	-0.017	50.330	0.052	0.052	0.000	0.000	0.000	0.000
351	X	453	VAL	0	0.010	-0.009	52.751	-0.088	-0.088	0.000	0.000	0.000	0.000
352	X	454	GLU	-1	-0.816	-0.889	56.451	5.515	5.515	0.000	0.000	0.000	0.000
353	X	455	THR	0	-0.023	-0.014	58.314	-0.110	-0.110	0.000	0.000	0.000	0.000
354	X	456	THR	0	0.004	0.006	61.221	0.018	0.018	0.000	0.000	0.000	0.000
355	X	457	SER	0	-0.022	-0.012	64.240	-0.055	-0.055	0.000	0.000	0.000	0.000
356	X	458	THR	0	0.017	0.007	67.321	0.003	0.003	0.000	0.000	0.000	0.000
357	X	459	GLU	-1	-0.798	-0.912	70.922	4.415	4.415	0.000	0.000	0.000	0.000
358	X	460	TYR	0	0.010	0.018	73.722	-0.039	-0.039	0.000	0.000	0.000	0.000
359	X	461	THR	0	0.001	-0.022	77.756	0.015	0.015	0.000	0.000	0.000	0.000
360	X	462	SER	0	-0.024	0.009	80.818	-0.037	-0.037	0.000	0.000	0.000	0.000
361	X	463	GLY	0	0.041	0.016	84.026	0.009	0.009	0.000	0.000	0.000	0.000
362	X	464	LYS	1	0.928	0.974	87.357	-3.602	-3.602	0.000	0.000	0.000	0.000
363	X	465	ILE	0	0.042	0.022	91.152	0.003	0.003	0.000	0.000	0.000	0.000
364	X	466	ASN	0	-0.065	-0.045	93.758	-0.027	-0.027	0.000	0.000	0.000	0.000
365	X	467	LEU	0	-0.019	-0.005	96.846	-0.004	-0.004	0.000	0.000	0.000	0.000
366	X	468	SER	0	0.021	-0.002	99.935	-0.026	-0.026	0.000	0.000	0.000	0.000
367	X	469	HIS	0	-0.030	0.001	102.910	0.016	0.016	0.000	0.000	0.000	0.000
368	X	470	GLN	0	0.032	0.001	105.399	-0.024	-0.024	0.000	0.000	0.000	0.000
369	X	471	GLY	0	-0.004	0.006	108.982	-0.018	-0.018	0.000	0.000	0.000	0.000
370	X	472	ALA	0	-0.039	-0.003	110.371	-0.010	-0.010	0.000	0.000	0.000	0.000
371	X	473	TYR	0	-0.012	-0.033	107.843	-0.010	-0.010	0.000	0.000	0.000	0.000
372	X	474	VAL	0	0.004	0.000	110.966	0.015	0.015	0.000	0.000	0.000	0.000
373	X	475	ALA	0	0.027	0.012	106.393	0.007	0.007	0.000	0.000	0.000	0.000
374	X	476	GLN	0	0.005	0.010	105.227	0.010	0.010	0.000	0.000	0.000	0.000
375	X	477	TYR	0	0.075	0.015	100.046	0.003	0.003	0.000	0.000	0.000	0.000
376	X	478	GLU	-1	-0.904	-0.948	97.005	3.329	3.329	0.000	0.000	0.000	0.000
377	X	479	ILE	0	-0.024	-0.020	94.185	0.026	0.026	0.000	0.000	0.000	0.000
378	X	480	LEU	0	-0.025	-0.019	92.119	0.005	0.005	0.000	0.000	0.000	0.000
379	X	481	TRP	0	0.020	0.005	86.798	0.001	0.001	0.000	0.000	0.000	0.000
380	X	482	ASP	-1	-0.822	-0.896	84.532	3.771	3.771	0.000	0.000	0.000	0.000
381	X	483	GLU	-1	-0.830	-0.923	83.489	3.887	3.887	0.000	0.000	0.000	0.000
382	X	484	ILE	0	-0.042	-0.013	77.319	0.003	0.003	0.000	0.000	0.000	0.000
383	X	485	ASN	0	0.004	-0.002	77.386	0.026	0.026	0.000	0.000	0.000	0.000
384	X	486	TYR	0	-0.075	-0.072	72.583	0.019	0.019	0.000	0.000	0.000	0.000
385	X	487	ASP	-1	-0.930	-0.896	72.201	4.323	4.323	0.000	0.000	0.000	0.000
386	X	488	ASP	-1	-0.785	-0.932	70.341	4.571	4.571	0.000	0.000	0.000	0.000
387	X	489	LYS	1	0.909	0.934	67.761	-4.643	-4.643	0.000	0.000	0.000	0.000
388	X	490	GLY	0	0.014	0.004	68.828	0.037	0.037	0.000	0.000	0.000	0.000
389	X	491	LYS	1	0.847	0.933	68.975	-4.676	-4.676	0.000	0.000	0.000	0.000
390	X	492	GLU	-1	-0.742	-0.840	73.071	4.234	4.234	0.000	0.000	0.000	0.000
391	X	493	VAL	0	0.026	0.029	75.683	-0.044	-0.044	0.000	0.000	0.000	0.000
392	X	494	ILE	0	-0.030	-0.026	78.866	-0.015	-0.015	0.000	0.000	0.000	0.000
393	X	495	THR	0	-0.011	0.008	82.018	-0.043	-0.043	0.000	0.000	0.000	0.000
394	X	496	LYS	1	0.964	0.979	85.196	-3.716	-3.716	0.000	0.000	0.000	0.000
395	X	497	ARG	1	0.895	0.961	87.685	-3.671	-3.671	0.000	0.000	0.000	0.000
396	X	498	ARG	1	0.967	0.971	90.508	-3.438	-3.438	0.000	0.000	0.000	0.000
397	X	499	TRP	0	0.045	0.030	94.142	-0.003	-0.003	0.000	0.000	0.000	0.000
398	X	500	ASP	-1	-0.854	-0.924	96.519	3.287	3.287	0.000	0.000	0.000	0.000
399	X	501	ASN	0	-0.021	-0.007	98.987	-0.072	-0.072	0.000	0.000	0.000	0.000
400	X	502	ASN	0	-0.003	0.003	96.647	-0.027	-0.027	0.000	0.000	0.000	0.000
401	X	503	TRP	0	-0.051	-0.039	100.158	-0.037	-0.037	0.000	0.000	0.000	0.000
402	X	504	TYR	0	-0.022	0.009	103.835	-0.050	-0.050	0.000	0.000	0.000	0.000
403	X	505	SER	0	-0.010	-0.015	106.406	0.022	0.022	0.000	0.000	0.000	0.000
404	X	506	LYS	1	0.815	0.927	104.654	-3.104	-3.104	0.000	0.000	0.000	0.000
405	X	507	THR	0	0.034	-0.002	108.955	-0.007	-0.007	0.000	0.000	0.000	0.000
406	X	508	SER	0	-0.045	0.036	110.298	0.019	0.019	0.000	0.000	0.000	0.000
407	X	509	PRO	0	0.024	-0.007	109.703	-0.027	-0.027	0.000	0.000	0.000	0.000
408	X	510	PHE	0	0.051	0.005	103.364	-0.003	-0.003	0.000	0.000	0.000	0.000
409	X	511	SER	0	-0.009	-0.009	102.641	0.020	0.020	0.000	0.000	0.000	0.000
410	X	512	THR	0	-0.055	-0.025	99.077	-0.014	-0.014	0.000	0.000	0.000	0.000
411	X	513	VAL	0	0.027	0.016	94.531	0.016	0.016	0.000	0.000	0.000	0.000
412	X	514	ILE	0	-0.008	-0.004	93.153	-0.001	-0.001	0.000	0.000	0.000	0.000
413	X	515	PRO	0	-0.022	-0.012	90.589	0.033	0.033	0.000	0.000	0.000	0.000
414	X	516	LEU	0	0.003	0.016	87.327	0.003	0.003	0.000	0.000	0.000	0.000
415	X	517	GLY	0	0.067	0.023	84.719	0.027	0.027	0.000	0.000	0.000	0.000
416	X	518	ALA	0	0.028	0.011	80.240	-0.006	-0.006	0.000	0.000	0.000	0.000
417	X	519	ASN	0	-0.123	-0.063	79.321	0.015	0.015	0.000	0.000	0.000	0.000
418	X	520	SER	0	-0.018	-0.024	80.547	-0.020	-0.020	0.000	0.000	0.000	0.000
419	X	521	ARG	1	0.849	0.894	77.672	-4.098	-4.098	0.000	0.000	0.000	0.000
420	X	522	ASN	0	-0.001	-0.008	83.502	-0.061	-0.061	0.000	0.000	0.000	0.000
421	X	523	ILE	0	0.052	0.035	85.893	-0.041	-0.041	0.000	0.000	0.000	0.000
422	X	524	ARG	1	0.806	0.907	88.390	-3.664	-3.664	0.000	0.000	0.000	0.000
423	X	525	ILE	0	0.028	0.000	92.135	-0.018	-0.018	0.000	0.000	0.000	0.000
424	X	526	MET	0	-0.016	0.015	95.344	-0.018	-0.018	0.000	0.000	0.000	0.000
425	X	527	ALA	0	0.021	0.007	98.728	-0.011	-0.011	0.000	0.000	0.000	0.000
426	X	528	ARG	1	0.926	0.959	102.084	-3.076	-3.076	0.000	0.000	0.000	0.000
427	X	529	GLU	-1	-0.782	-0.911	105.377	2.956	2.956	0.000	0.000	0.000	0.000
428	X	530	CYS	0	-0.090	-0.037	108.998	-0.011	-0.011	0.000	0.000	0.000	0.000
429	X	531	THR	0	0.038	-0.009	111.836	-0.030	-0.030	0.000	0.000	0.000	0.000
430	X	532	GLY	0	0.006	0.002	114.252	-0.025	-0.025	0.000	0.000	0.000	0.000
431	X	533	LEU	0	-0.012	-0.005	115.929	-0.033	-0.033	0.000	0.000	0.000	0.000
432	X	534	ALA	0	-0.018	-0.018	116.008	0.024	0.024	0.000	0.000	0.000	0.000
433	X	535	TRP	0	0.004	0.003	114.312	-0.003	-0.003	0.000	0.000	0.000	0.000
434	X	536	GLU	-1	-0.851	-0.922	109.655	2.998	2.998	0.000	0.000	0.000	0.000
435	X	537	TRP	0	0.008	0.046	112.788	0.003	0.003	0.000	0.000	0.000	0.000
436	X	538	TRP	0	-0.021	-0.025	108.156	0.005	0.005	0.000	0.000	0.000	0.000
437	X	539	ARG	1	0.822	0.915	106.986	-2.946	-2.946	0.000	0.000	0.000	0.000
438	X	540	LYS	1	0.765	0.866	99.136	-3.281	-3.281	0.000	0.000	0.000	0.000
439	X	541	VAL	0	-0.007	0.001	103.617	-0.008	-0.008	0.000	0.000	0.000	0.000
440	X	542	ILE	0	-0.033	-0.025	97.733	0.022	0.022	0.000	0.000	0.000	0.000
441	X	543	ASP	-1	-0.802	-0.895	97.790	3.329	3.329	0.000	0.000	0.000	0.000
442	X	544	GLU	-1	-0.811	-0.879	91.869	3.584	3.584	0.000	0.000	0.000	0.000
443	X	545	ARG	1	0.826	0.907	88.870	-3.610	-3.610	0.000	0.000	0.000	0.000
444	X	546	ASP	-1	-0.951	-0.996	85.676	3.845	3.845	0.000	0.000	0.000	0.000
445	X	547	VAL	0	-0.026	0.003	87.702	0.025	0.025	0.000	0.000	0.000	0.000
446	X	548	LYS	1	0.960	0.986	84.040	-3.788	-3.788	0.000	0.000	0.000	0.000
447	X	549	LEU	0	0.013	0.001	82.420	-0.046	-0.046	0.000	0.000	0.000	0.000
448	X	550	SER	0	-0.048	-0.017	84.277	0.051	0.051	0.000	0.000	0.000	0.000
449	X	551	LYS	1	0.876	0.913	82.881	-3.915	-3.915	0.000	0.000	0.000	0.000
450	X	552	GLU	-1	-0.901	-0.942	87.105	3.480	3.480	0.000	0.000	0.000	0.000
451	X	553	ILE	0	-0.029	-0.016	88.600	0.014	0.014	0.000	0.000	0.000	0.000
452	X	554	ASN	0	0.009	0.009	92.230	-0.018	-0.018	0.000	0.000	0.000	0.000
453	X	555	VAL	0	0.014	0.020	95.793	-0.008	-0.008	0.000	0.000	0.000	0.000
454	X	556	ASN	0	0.022	0.008	97.999	-0.014	-0.014	0.000	0.000	0.000	0.000
455	X	557	ILE	0	0.012	0.016	101.343	0.011	0.011	0.000	0.000	0.000	0.000
456	X	558	SER	0	-0.001	-0.004	104.382	-0.025	-0.025	0.000	0.000	0.000	0.000
457	X	559	GLY	0	0.107	0.072	107.859	0.012	0.012	0.000	0.000	0.000	0.000
458	X	560	SER	0	-0.007	-0.022	110.592	-0.019	-0.019	0.000	0.000	0.000	0.000
459	X	561	THR	0	0.058	0.023	112.220	0.018	0.018	0.000	0.000	0.000	0.000
460	X	562	LEU	0	-0.005	0.012	112.757	0.022	0.022	0.000	0.000	0.000	0.000
461	X	563	SER	0	-0.014	-0.018	110.937	0.010	0.010	0.000	0.000	0.000	0.000
462	X	564	PRO	0	-0.056	0.017	107.720	0.001	0.001	0.000	0.000	0.000	0.000
463	X	565	TYR	0	0.018	-0.024	104.873	0.007	0.007	0.000	0.000	0.000	0.000
464	X	566	GLY	0	0.031	0.001	102.642	-0.013	-0.013	0.000	0.000	0.000	0.000
465	X	567	SER	0	-0.051	-0.026	98.394	0.010	0.010	0.000	0.000	0.000	0.000
466	X	568	ILE	0	0.005	0.013	93.159	-0.007	-0.007	0.000	0.000	0.000	0.000
467	X	569	THR	0	-0.025	-0.004	93.401	0.022	0.022	0.000	0.000	0.000	0.000
468	X	570	TYR	0	0.028	-0.002	88.721	0.010	0.010	0.000	0.000	0.000	0.000
469	X	571	LYS	1	0.984	1.008	88.635	-3.440	-3.440	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:103:GLU)