FMO DATABASE

FMODB ID: VQZK1

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	469
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7794504.089181
FMO2-HF: Nuclear repulsion	7612860.641922
FMO2-HF: Total energy	-181643.447259
FMO2-MP2: Total energy	-182183.157898

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.
-125.845	-129.194	18.637	-9.029	-6.259	0.094

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 : -0.906 / q_NPA : -0.942

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	0.781	0.866	1.621	-101.848	-105.655	18.632	-8.914	-5.911	0.094
4	X	106	THR	0	-0.004	-0.024	6.243	-3.808	-3.808	0.000	0.000	0.000	0.000
5	X	107	GLU	-1	-0.914	-0.959	9.187	22.501	22.501	0.000	0.000	0.000	0.000
6	X	108	GLU	-1	-0.836	-0.908	7.208	36.940	36.940	0.000	0.000	0.000	0.000
7	X	109	ILE	0	-0.034	-0.025	9.397	-2.398	-2.398	0.000	0.000	0.000	0.000
8	X	110	ASN	0	0.047	0.023	11.881	-2.289	-2.289	0.000	0.000	0.000	0.000
9	X	111	ASP	-1	-0.818	-0.905	13.920	18.369	18.369	0.000	0.000	0.000	0.000
10	X	112	LYS	1	0.800	0.910	11.017	-27.492	-27.492	0.000	0.000	0.000	0.000
11	X	113	ILE	0	0.005	0.000	15.298	-1.246	-1.246	0.000	0.000	0.000	0.000
12	X	114	TYR	0	0.009	-0.013	17.482	-0.945	-0.945	0.000	0.000	0.000	0.000
13	X	115	SER	0	-0.046	-0.042	18.107	-1.036	-1.036	0.000	0.000	0.000	0.000
14	X	116	LEU	0	-0.079	-0.007	18.779	-0.563	-0.563	0.000	0.000	0.000	0.000
15	X	117	ASN	0	-0.027	-0.014	21.459	-0.572	-0.572	0.000	0.000	0.000	0.000
16	X	118	TYR	0	0.020	0.009	23.459	-0.017	-0.017	0.000	0.000	0.000	0.000
17	X	119	ASN	0	0.007	0.001	27.473	-0.105	-0.105	0.000	0.000	0.000	0.000
18	X	120	GLU	-1	-0.794	-0.897	28.686	10.671	10.671	0.000	0.000	0.000	0.000
19	X	121	LEU	0	-0.024	-0.009	30.626	-0.049	-0.049	0.000	0.000	0.000	0.000
20	X	122	GLU	-1	-0.919	-0.952	32.461	9.301	9.301	0.000	0.000	0.000	0.000
21	X	123	VAL	0	0.001	-0.004	27.490	-0.095	-0.095	0.000	0.000	0.000	0.000
22	X	124	LEU	0	-0.011	0.000	29.693	0.138	0.138	0.000	0.000	0.000	0.000
23	X	125	ALA	0	-0.026	-0.008	32.572	-0.313	-0.313	0.000	0.000	0.000	0.000
24	X	126	LYS	1	0.792	0.900	36.009	-8.140	-8.140	0.000	0.000	0.000	0.000
25	X	127	ASN	0	0.033	0.008	38.313	-0.295	-0.295	0.000	0.000	0.000	0.000
26	X	128	GLY	0	0.000	0.001	41.015	0.114	0.114	0.000	0.000	0.000	0.000
27	X	129	GLU	-1	-0.799	-0.842	43.943	6.847	6.847	0.000	0.000	0.000	0.000
28	X	130	THR	0	-0.014	-0.002	47.479	0.060	0.060	0.000	0.000	0.000	0.000
29	X	131	ILE	0	-0.054	-0.029	49.706	-0.074	-0.074	0.000	0.000	0.000	0.000
30	X	132	GLU	-1	-0.873	-0.930	51.857	6.094	6.094	0.000	0.000	0.000	0.000
31	X	133	ASN	0	-0.018	-0.024	55.324	-0.129	-0.129	0.000	0.000	0.000	0.000
32	X	134	PHE	0	-0.013	-0.007	58.738	0.044	0.044	0.000	0.000	0.000	0.000
33	X	135	VAL	0	0.022	0.029	61.064	-0.036	-0.036	0.000	0.000	0.000	0.000
34	X	136	PRO	0	-0.001	-0.012	63.863	0.008	0.008	0.000	0.000	0.000	0.000
35	X	137	LYS	1	0.849	0.924	64.883	-4.596	-4.596	0.000	0.000	0.000	0.000
36	X	138	GLU	-1	-0.747	-0.843	66.863	4.866	4.866	0.000	0.000	0.000	0.000
37	X	139	GLY	0	0.009	-0.016	70.097	0.011	0.011	0.000	0.000	0.000	0.000
38	X	140	VAL	0	0.007	0.014	72.219	-0.036	-0.036	0.000	0.000	0.000	0.000
39	X	141	LYS	1	0.828	0.900	74.819	-4.037	-4.037	0.000	0.000	0.000	0.000
40	X	142	LYS	1	0.816	0.910	73.480	-4.396	-4.396	0.000	0.000	0.000	0.000
41	X	143	ALA	0	0.074	0.009	76.742	-0.012	-0.012	0.000	0.000	0.000	0.000
42	X	144	ASP	-1	-0.815	-0.848	80.148	3.925	3.925	0.000	0.000	0.000	0.000
43	X	145	LYS	1	0.840	0.911	76.767	-4.119	-4.119	0.000	0.000	0.000	0.000
44	X	146	PHE	0	0.021	0.003	76.029	-0.006	-0.006	0.000	0.000	0.000	0.000
45	X	147	ILE	0	0.003	0.013	70.052	0.010	0.010	0.000	0.000	0.000	0.000
46	X	148	VAL	0	0.004	0.000	70.252	-0.022	-0.022	0.000	0.000	0.000	0.000
47	X	149	ILE	0	-0.012	0.001	64.798	0.042	0.042	0.000	0.000	0.000	0.000
48	X	150	GLU	-1	-0.835	-0.914	65.820	4.755	4.755	0.000	0.000	0.000	0.000
49	X	151	ARG	1	0.783	0.871	61.072	-5.038	-5.038	0.000	0.000	0.000	0.000
50	X	152	LYS	1	0.869	0.925	59.947	-5.121	-5.121	0.000	0.000	0.000	0.000
51	X	153	LYS	1	0.824	0.917	53.040	-5.959	-5.959	0.000	0.000	0.000	0.000
52	X	154	LYS	1	0.808	0.889	54.420	-5.637	-5.637	0.000	0.000	0.000	0.000
53	X	155	ASN	0	-0.005	-0.009	48.241	0.124	0.124	0.000	0.000	0.000	0.000
54	X	156	ILE	0	0.006	0.012	46.428	-0.077	-0.077	0.000	0.000	0.000	0.000
55	X	157	ASN	0	0.058	0.010	43.354	0.267	0.267	0.000	0.000	0.000	0.000
56	X	158	THR	0	-0.013	0.005	42.677	-0.044	-0.044	0.000	0.000	0.000	0.000
57	X	159	THR	0	0.021	0.004	37.185	0.088	0.088	0.000	0.000	0.000	0.000
58	X	160	PRO	0	-0.006	0.015	38.373	0.041	0.041	0.000	0.000	0.000	0.000
59	X	161	VAL	0	0.034	0.011	35.017	0.199	0.199	0.000	0.000	0.000	0.000
60	X	162	ASP	-1	-0.835	-0.881	34.469	8.630	8.630	0.000	0.000	0.000	0.000
61	X	163	ILE	0	-0.018	0.004	33.054	-0.296	-0.296	0.000	0.000	0.000	0.000
62	X	164	SER	0	0.015	-0.015	35.496	0.117	0.117	0.000	0.000	0.000	0.000
63	X	165	ILE	0	-0.031	-0.001	33.098	0.206	0.206	0.000	0.000	0.000	0.000
64	X	166	ILE	0	-0.062	-0.034	35.657	-0.322	-0.322	0.000	0.000	0.000	0.000
65	X	167	ASP	-1	-0.852	-0.925	34.194	9.522	9.522	0.000	0.000	0.000	0.000
66	X	168	SER	0	-0.037	-0.031	34.327	-0.186	-0.186	0.000	0.000	0.000	0.000
67	X	169	VAL	0	-0.040	-0.023	28.894	0.116	0.116	0.000	0.000	0.000	0.000
68	X	170	THR	0	-0.020	0.010	29.709	0.435	0.435	0.000	0.000	0.000	0.000
69	X	171	ASP	-1	-0.860	-0.928	26.022	11.895	11.895	0.000	0.000	0.000	0.000
70	X	172	ARG	1	0.843	0.904	25.581	-11.475	-11.475	0.000	0.000	0.000	0.000
71	X	173	THR	0	-0.019	-0.003	25.978	0.501	0.501	0.000	0.000	0.000	0.000
72	X	174	TYR	0	-0.026	-0.016	20.997	-0.331	-0.331	0.000	0.000	0.000	0.000
73	X	175	PRO	0	0.036	0.008	26.175	0.372	0.372	0.000	0.000	0.000	0.000
74	X	176	ALA	0	0.033	0.015	21.683	0.311	0.311	0.000	0.000	0.000	0.000
75	X	177	ALA	0	0.017	0.027	21.384	0.861	0.861	0.000	0.000	0.000	0.000
76	X	178	LEU	0	-0.013	-0.006	16.949	-0.067	-0.067	0.000	0.000	0.000	0.000
77	X	179	GLN	0	-0.009	-0.018	21.142	-0.277	-0.277	0.000	0.000	0.000	0.000
78	X	180	LEU	0	-0.028	-0.001	20.451	0.414	0.414	0.000	0.000	0.000	0.000
79	X	181	ALA	0	-0.012	-0.007	23.975	-0.593	-0.593	0.000	0.000	0.000	0.000
80	X	182	ASN	0	0.056	0.006	26.083	-0.302	-0.302	0.000	0.000	0.000	0.000
81	X	183	LYS	1	0.947	0.950	28.531	-9.088	-9.088	0.000	0.000	0.000	0.000
82	X	184	GLY	0	0.029	0.034	30.327	-0.349	-0.349	0.000	0.000	0.000	0.000
83	X	185	PHE	0	0.076	0.033	28.100	-0.366	-0.366	0.000	0.000	0.000	0.000
84	X	186	THR	0	-0.078	-0.042	30.922	-0.391	-0.391	0.000	0.000	0.000	0.000
85	X	187	GLU	-1	-0.898	-0.931	34.125	8.369	8.369	0.000	0.000	0.000	0.000
86	X	188	ASN	0	-0.007	-0.013	34.221	-0.271	-0.271	0.000	0.000	0.000	0.000
87	X	189	LYS	1	0.843	0.917	32.105	-9.128	-9.128	0.000	0.000	0.000	0.000
88	X	190	PRO	0	0.038	0.039	27.517	0.150	0.150	0.000	0.000	0.000	0.000
89	X	191	ASP	-1	-0.807	-0.884	24.123	11.916	11.916	0.000	0.000	0.000	0.000
90	X	192	ALA	0	0.025	-0.001	22.607	0.050	0.050	0.000	0.000	0.000	0.000
91	X	193	VAL	0	-0.038	-0.020	16.414	0.471	0.471	0.000	0.000	0.000	0.000
92	X	194	VAL	0	0.043	0.026	17.600	0.631	0.631	0.000	0.000	0.000	0.000
93	X	195	THR	0	-0.049	-0.041	12.491	0.686	0.686	0.000	0.000	0.000	0.000
94	X	196	LYS	1	0.934	0.966	7.517	-33.068	-33.068	0.000	0.000	0.000	0.000
95	X	197	ARG	1	0.796	0.901	12.635	-15.963	-15.963	0.000	0.000	0.000	0.000
96	X	198	ASN	0	-0.003	-0.005	12.150	1.386	1.386	0.000	0.000	0.000	0.000
97	X	199	PRO	0	-0.024	-0.020	14.720	-0.733	-0.733	0.000	0.000	0.000	0.000
98	X	200	GLN	0	-0.028	-0.017	17.950	0.641	0.641	0.000	0.000	0.000	0.000
99	X	201	LYS	1	0.802	0.897	21.007	-13.266	-13.266	0.000	0.000	0.000	0.000
100	X	202	ILE	0	0.033	0.011	24.490	0.165	0.165	0.000	0.000	0.000	0.000
101	X	203	HIS	0	-0.035	-0.021	27.531	-0.274	-0.274	0.000	0.000	0.000	0.000
102	X	204	ILE	0	0.012	0.021	31.302	0.029	0.029	0.000	0.000	0.000	0.000
103	X	205	ASP	-1	-0.785	-0.875	34.521	8.073	8.073	0.000	0.000	0.000	0.000
104	X	206	LEU	0	0.019	0.011	37.819	-0.241	-0.241	0.000	0.000	0.000	0.000
105	X	207	PRO	0	-0.009	0.002	40.093	0.052	0.052	0.000	0.000	0.000	0.000
106	X	208	GLY	0	0.010	-0.009	42.776	-0.053	-0.053	0.000	0.000	0.000	0.000
107	X	209	MET	0	-0.034	0.002	36.371	-0.016	-0.016	0.000	0.000	0.000	0.000
108	X	210	GLY	0	-0.019	0.001	37.614	-0.096	-0.096	0.000	0.000	0.000	0.000
109	X	211	ASP	-1	-0.796	-0.898	34.447	8.422	8.422	0.000	0.000	0.000	0.000
110	X	212	LYS	1	0.823	0.883	33.539	-8.193	-8.193	0.000	0.000	0.000	0.000
111	X	213	ALA	0	0.057	0.050	34.616	0.038	0.038	0.000	0.000	0.000	0.000
112	X	214	THR	0	-0.030	-0.017	28.941	0.098	0.098	0.000	0.000	0.000	0.000
113	X	215	VAL	0	0.012	0.016	27.542	-0.063	-0.063	0.000	0.000	0.000	0.000
114	X	216	GLU	-1	-0.824	-0.906	21.262	13.524	13.524	0.000	0.000	0.000	0.000
115	X	217	VAL	0	-0.004	0.006	21.807	-0.124	-0.124	0.000	0.000	0.000	0.000
116	X	218	ASN	0	0.009	-0.013	16.292	0.279	0.279	0.000	0.000	0.000	0.000
117	X	219	ASP	-1	-0.792	-0.900	16.864	17.600	17.600	0.000	0.000	0.000	0.000
118	X	220	PRO	0	0.015	0.031	17.682	-0.715	-0.715	0.000	0.000	0.000	0.000
119	X	221	THR	0	-0.008	-0.013	18.523	-0.099	-0.099	0.000	0.000	0.000	0.000
120	X	222	TYR	0	0.017	-0.007	21.013	-0.376	-0.376	0.000	0.000	0.000	0.000
121	X	223	ALA	0	0.027	0.025	24.529	-0.450	-0.450	0.000	0.000	0.000	0.000
122	X	224	ASN	0	-0.029	0.002	20.833	-0.942	-0.942	0.000	0.000	0.000	0.000
123	X	225	VAL	0	-0.013	-0.005	23.411	-0.310	-0.310	0.000	0.000	0.000	0.000
124	X	226	SER	0	0.001	-0.007	26.023	-0.456	-0.456	0.000	0.000	0.000	0.000
125	X	227	THR	0	0.033	0.013	27.908	-0.405	-0.405	0.000	0.000	0.000	0.000
126	X	228	ALA	0	-0.026	-0.002	27.164	-0.322	-0.322	0.000	0.000	0.000	0.000
127	X	229	ILE	0	-0.008	-0.003	29.265	-0.314	-0.314	0.000	0.000	0.000	0.000
128	X	230	ASP	-1	-0.879	-0.941	32.024	8.974	8.974	0.000	0.000	0.000	0.000
129	X	231	ASN	0	-0.090	-0.059	31.645	-0.468	-0.468	0.000	0.000	0.000	0.000
130	X	232	LEU	0	0.012	0.014	31.172	-0.264	-0.264	0.000	0.000	0.000	0.000
131	X	233	VAL	0	0.006	0.000	34.698	-0.296	-0.296	0.000	0.000	0.000	0.000
132	X	234	ASN	0	-0.026	-0.022	36.988	-0.467	-0.467	0.000	0.000	0.000	0.000
133	X	235	GLN	0	0.029	0.015	34.440	0.002	0.002	0.000	0.000	0.000	0.000
134	X	236	TRP	0	-0.010	-0.012	38.696	-0.240	-0.240	0.000	0.000	0.000	0.000
135	X	237	HIS	0	-0.026	-0.021	40.735	-0.346	-0.346	0.000	0.000	0.000	0.000
136	X	238	ASP	-1	-0.897	-0.936	41.853	7.051	7.051	0.000	0.000	0.000	0.000
137	X	239	ASN	0	-0.135	-0.075	40.206	0.065	0.065	0.000	0.000	0.000	0.000
138	X	240	TYR	0	-0.014	-0.009	38.941	0.013	0.013	0.000	0.000	0.000	0.000
139	X	241	SER	0	-0.006	0.010	44.177	-0.178	-0.178	0.000	0.000	0.000	0.000
140	X	242	GLY	0	0.012	0.007	46.255	-0.147	-0.147	0.000	0.000	0.000	0.000
141	X	243	GLY	0	-0.072	-0.037	48.316	-0.140	-0.140	0.000	0.000	0.000	0.000
142	X	244	ASN	0	-0.086	-0.048	49.880	-0.178	-0.178	0.000	0.000	0.000	0.000
143	X	245	THR	0	-0.020	-0.012	49.058	0.096	0.096	0.000	0.000	0.000	0.000
144	X	246	LEU	0	0.009	0.019	44.208	-0.105	-0.105	0.000	0.000	0.000	0.000
145	X	247	PRO	0	-0.013	-0.013	48.168	0.022	0.022	0.000	0.000	0.000	0.000
146	X	248	ALA	0	0.007	0.006	45.961	0.129	0.129	0.000	0.000	0.000	0.000
147	X	249	ARG	1	0.889	0.956	39.005	-7.879	-7.879	0.000	0.000	0.000	0.000
148	X	250	THR	0	-0.055	-0.058	44.562	0.097	0.097	0.000	0.000	0.000	0.000
149	X	251	GLN	0	-0.027	-0.009	40.794	-0.040	-0.040	0.000	0.000	0.000	0.000
150	X	252	TYR	0	-0.065	-0.079	45.558	-0.022	-0.022	0.000	0.000	0.000	0.000
151	X	253	THR	0	-0.024	-0.003	46.118	0.012	0.012	0.000	0.000	0.000	0.000
152	X	254	GLU	-1	-0.771	-0.856	49.094	5.723	5.723	0.000	0.000	0.000	0.000
153	X	255	SER	0	-0.009	-0.020	51.777	0.023	0.023	0.000	0.000	0.000	0.000
154	X	256	MET	0	-0.007	0.026	53.680	-0.029	-0.029	0.000	0.000	0.000	0.000
155	X	257	VAL	0	-0.023	0.004	52.244	0.139	0.139	0.000	0.000	0.000	0.000
156	X	258	TYR	0	0.021	-0.009	53.232	-0.147	-0.147	0.000	0.000	0.000	0.000
157	X	259	SER	0	-0.036	-0.045	49.149	-0.010	-0.010	0.000	0.000	0.000	0.000
158	X	260	LYS	1	0.903	0.943	46.410	-6.613	-6.613	0.000	0.000	0.000	0.000
159	X	261	SER	0	0.037	-0.011	44.653	0.071	0.071	0.000	0.000	0.000	0.000
160	X	262	GLN	0	0.045	0.022	45.709	0.073	0.073	0.000	0.000	0.000	0.000
161	X	263	ILE	0	-0.003	-0.006	47.602	0.020	0.020	0.000	0.000	0.000	0.000
162	X	264	GLU	-1	-0.787	-0.844	41.522	7.821	7.821	0.000	0.000	0.000	0.000
163	X	265	ALA	0	-0.033	-0.020	43.748	0.102	0.102	0.000	0.000	0.000	0.000
164	X	266	ALA	0	-0.025	-0.008	44.769	0.020	0.020	0.000	0.000	0.000	0.000
165	X	267	LEU	0	-0.017	-0.006	46.413	-0.039	-0.039	0.000	0.000	0.000	0.000
166	X	268	ASN	0	-0.006	-0.015	39.302	0.149	0.149	0.000	0.000	0.000	0.000
167	X	269	VAL	0	0.011	0.018	41.682	0.139	0.139	0.000	0.000	0.000	0.000
168	X	270	ASN	0	0.007	0.004	38.565	-0.295	-0.295	0.000	0.000	0.000	0.000
169	X	271	SER	0	-0.018	-0.057	41.721	-0.151	-0.151	0.000	0.000	0.000	0.000
170	X	272	LYS	1	0.912	0.955	39.614	-8.057	-8.057	0.000	0.000	0.000	0.000
171	X	273	ILE	0	0.056	0.041	40.722	-0.099	-0.099	0.000	0.000	0.000	0.000
172	X	274	LEU	0	0.020	0.030	44.216	-0.185	-0.185	0.000	0.000	0.000	0.000
173	X	275	ASP	-1	-0.857	-0.937	47.262	6.271	6.271	0.000	0.000	0.000	0.000
174	X	276	GLY	0	0.002	0.008	46.766	-0.128	-0.128	0.000	0.000	0.000	0.000
175	X	277	THR	0	-0.002	-0.006	46.348	-0.087	-0.087	0.000	0.000	0.000	0.000
176	X	278	LEU	0	0.014	0.007	49.157	-0.174	-0.174	0.000	0.000	0.000	0.000
177	X	279	GLY	0	0.003	0.021	51.526	-0.160	-0.160	0.000	0.000	0.000	0.000
178	X	280	ILE	0	0.005	-0.004	50.305	-0.124	-0.124	0.000	0.000	0.000	0.000
179	X	281	ASP	-1	-0.748	-0.842	53.926	5.522	5.522	0.000	0.000	0.000	0.000
180	X	282	PHE	0	0.057	0.005	50.333	-0.087	-0.087	0.000	0.000	0.000	0.000
181	X	283	LYS	1	0.895	0.947	55.500	-5.536	-5.536	0.000	0.000	0.000	0.000
182	X	284	SER	0	-0.025	-0.034	57.965	-0.090	-0.090	0.000	0.000	0.000	0.000
183	X	285	ILE	0	0.002	0.007	56.182	-0.094	-0.094	0.000	0.000	0.000	0.000
184	X	286	SER	0	-0.034	-0.019	57.679	-0.074	-0.074	0.000	0.000	0.000	0.000
185	X	287	LYS	1	0.828	0.905	59.679	-5.115	-5.115	0.000	0.000	0.000	0.000
186	X	288	GLY	0	0.040	0.023	62.613	-0.100	-0.100	0.000	0.000	0.000	0.000
187	X	289	GLU	-1	-0.897	-0.927	63.979	4.935	4.935	0.000	0.000	0.000	0.000
188	X	290	LYS	1	0.819	0.909	60.383	-5.340	-5.340	0.000	0.000	0.000	0.000
189	X	291	LYS	1	0.837	0.915	61.196	-4.895	-4.895	0.000	0.000	0.000	0.000
190	X	292	VAL	0	0.019	-0.005	56.071	-0.033	-0.033	0.000	0.000	0.000	0.000
191	X	293	MET	0	0.004	0.018	56.170	0.040	0.040	0.000	0.000	0.000	0.000
192	X	294	ILE	0	-0.039	-0.025	50.643	-0.020	-0.020	0.000	0.000	0.000	0.000
193	X	295	ALA	0	0.027	0.018	51.402	0.013	0.013	0.000	0.000	0.000	0.000
194	X	296	ALA	0	-0.025	-0.015	46.511	0.024	0.024	0.000	0.000	0.000	0.000
195	X	297	TYR	0	0.009	0.001	48.017	0.009	0.009	0.000	0.000	0.000	0.000
196	X	298	LYS	1	0.877	0.938	41.912	-7.505	-7.505	0.000	0.000	0.000	0.000
197	X	299	GLN	0	0.053	0.045	44.712	0.054	0.054	0.000	0.000	0.000	0.000
198	X	300	ILE	0	0.001	0.005	39.710	0.084	0.084	0.000	0.000	0.000	0.000
199	X	301	PHE	0	-0.042	-0.034	41.593	-0.154	-0.154	0.000	0.000	0.000	0.000
200	X	302	TYR	0	0.024	0.016	35.628	-0.141	-0.141	0.000	0.000	0.000	0.000
201	X	303	THR	0	-0.098	-0.067	35.335	0.143	0.143	0.000	0.000	0.000	0.000
202	X	304	VAL	0	0.009	0.008	30.083	-0.044	-0.044	0.000	0.000	0.000	0.000
203	X	305	SER	0	-0.032	-0.020	30.384	0.198	0.198	0.000	0.000	0.000	0.000
204	X	306	ALA	0	0.019	-0.003	24.855	0.089	0.089	0.000	0.000	0.000	0.000
205	X	307	ASN	0	-0.040	-0.024	24.400	-0.206	-0.206	0.000	0.000	0.000	0.000
206	X	308	LEU	0	0.021	0.012	23.515	0.428	0.428	0.000	0.000	0.000	0.000
207	X	309	PRO	0	0.012	0.010	18.974	-0.018	-0.018	0.000	0.000	0.000	0.000
208	X	310	ASN	0	-0.048	-0.009	19.602	-1.177	-1.177	0.000	0.000	0.000	0.000
209	X	311	ASN	0	-0.062	-0.052	16.469	-0.835	-0.835	0.000	0.000	0.000	0.000
210	X	312	PRO	0	0.001	0.007	16.438	0.377	0.377	0.000	0.000	0.000	0.000
211	X	313	ALA	0	0.010	-0.009	11.880	0.414	0.414	0.000	0.000	0.000	0.000
212	X	314	ASP	-1	-0.768	-0.858	13.093	18.260	18.260	0.000	0.000	0.000	0.000
213	X	315	VAL	0	-0.008	0.013	15.312	-0.329	-0.329	0.000	0.000	0.000	0.000
214	X	316	PHE	0	-0.005	-0.009	10.923	-0.429	-0.429	0.000	0.000	0.000	0.000
215	X	317	ASP	-1	-0.755	-0.842	7.768	32.724	32.724	0.000	0.000	0.000	0.000
216	X	318	LYS	1	0.923	0.962	4.878	-29.881	-29.881	0.000	0.000	0.000	0.000
217	X	319	SER	0	-0.016	-0.032	3.468	3.663	3.795	0.007	-0.092	-0.047	0.000
218	X	320	VAL	0	-0.058	-0.015	4.482	5.992	6.176	-0.001	-0.004	-0.179	0.000
219	X	321	THR	0	0.007	-0.027	4.396	-1.760	-1.618	-0.001	-0.019	-0.122	0.000
220	X	322	PHE	0	0.060	0.017	6.958	-4.300	-4.300	0.000	0.000	0.000	0.000
221	X	323	LYS	1	0.986	0.982	8.743	-33.693	-33.693	0.000	0.000	0.000	0.000
222	X	324	GLU	-1	-0.899	-0.919	7.458	35.613	35.613	0.000	0.000	0.000	0.000
223	X	325	LEU	0	0.033	0.019	11.309	-2.088	-2.088	0.000	0.000	0.000	0.000
224	X	326	GLN	0	0.032	0.019	13.521	-0.016	-0.016	0.000	0.000	0.000	0.000
225	X	327	ARG	1	0.851	0.931	9.382	-28.902	-28.902	0.000	0.000	0.000	0.000
226	X	328	LYS	1	0.840	0.918	13.486	-21.302	-21.302	0.000	0.000	0.000	0.000
227	X	329	GLY	0	0.030	0.017	17.630	-0.772	-0.772	0.000	0.000	0.000	0.000
228	X	330	VAL	0	-0.021	-0.004	16.741	-0.580	-0.580	0.000	0.000	0.000	0.000
229	X	331	SER	0	-0.040	-0.055	18.256	0.737	0.737	0.000	0.000	0.000	0.000
230	X	332	ASN	0	-0.023	-0.029	20.759	0.229	0.229	0.000	0.000	0.000	0.000
231	X	333	GLU	-1	-0.831	-0.895	23.815	12.622	12.622	0.000	0.000	0.000	0.000
232	X	334	ALA	0	-0.017	0.000	23.305	-0.513	-0.513	0.000	0.000	0.000	0.000
233	X	335	PRO	0	0.007	0.022	22.019	0.727	0.727	0.000	0.000	0.000	0.000
234	X	336	PRO	0	0.003	0.012	18.614	-0.275	-0.275	0.000	0.000	0.000	0.000
235	X	337	LEU	0	-0.023	-0.005	21.125	-0.404	-0.404	0.000	0.000	0.000	0.000
236	X	338	PHE	0	0.006	0.002	20.731	0.599	0.599	0.000	0.000	0.000	0.000
237	X	339	VAL	0	0.007	0.011	23.397	-0.559	-0.559	0.000	0.000	0.000	0.000
238	X	340	SER	0	0.024	0.007	26.315	0.151	0.151	0.000	0.000	0.000	0.000
239	X	341	ASN	0	-0.049	-0.046	27.865	-0.225	-0.225	0.000	0.000	0.000	0.000
240	X	342	VAL	0	0.010	0.024	29.636	0.049	0.049	0.000	0.000	0.000	0.000
241	X	343	ALA	0	0.013	0.006	32.393	-0.114	-0.114	0.000	0.000	0.000	0.000
242	X	344	TYR	0	0.067	0.013	31.364	0.155	0.155	0.000	0.000	0.000	0.000
243	X	345	GLY	0	0.014	0.001	37.703	-0.175	-0.175	0.000	0.000	0.000	0.000
244	X	346	ARG	1	0.860	0.951	41.366	-6.989	-6.989	0.000	0.000	0.000	0.000
245	X	347	THR	0	0.031	0.001	42.183	-0.012	-0.012	0.000	0.000	0.000	0.000
246	X	348	VAL	0	-0.008	0.010	45.140	-0.050	-0.050	0.000	0.000	0.000	0.000
247	X	349	PHE	0	-0.010	-0.001	43.610	0.012	0.012	0.000	0.000	0.000	0.000
248	X	350	VAL	0	0.021	0.003	49.704	-0.098	-0.098	0.000	0.000	0.000	0.000
249	X	351	LYS	1	0.818	0.895	53.459	-5.703	-5.703	0.000	0.000	0.000	0.000
250	X	352	LEU	0	-0.012	0.009	55.687	-0.088	-0.088	0.000	0.000	0.000	0.000
251	X	353	GLU	-1	-0.845	-0.921	59.001	5.530	5.530	0.000	0.000	0.000	0.000
252	X	354	THR	0	0.025	-0.011	61.054	-0.106	-0.106	0.000	0.000	0.000	0.000
253	X	355	SER	0	0.026	0.016	64.078	0.066	0.066	0.000	0.000	0.000	0.000
254	X	356	SER	0	-0.024	-0.002	66.559	-0.087	-0.087	0.000	0.000	0.000	0.000
255	X	357	LYS	1	0.874	0.920	67.408	-4.709	-4.709	0.000	0.000	0.000	0.000
256	X	358	SER	0	-0.006	-0.011	69.874	-0.057	-0.057	0.000	0.000	0.000	0.000
257	X	359	ASN	0	0.012	0.000	67.842	0.109	0.109	0.000	0.000	0.000	0.000
258	X	360	ASP	-1	-0.830	-0.898	66.881	4.656	4.656	0.000	0.000	0.000	0.000
259	X	361	VAL	0	-0.030	-0.013	63.280	0.040	0.040	0.000	0.000	0.000	0.000
260	X	362	GLU	-1	-0.870	-0.933	58.563	5.523	5.523	0.000	0.000	0.000	0.000
261	X	363	ALA	0	0.015	0.003	61.596	0.057	0.057	0.000	0.000	0.000	0.000
262	X	364	ALA	0	-0.001	-0.006	63.724	0.010	0.010	0.000	0.000	0.000	0.000
263	X	365	PHE	0	-0.019	-0.026	59.999	0.004	0.004	0.000	0.000	0.000	0.000
264	X	366	SER	0	0.060	0.001	58.058	0.025	0.025	0.000	0.000	0.000	0.000
265	X	367	ALA	0	-0.064	-0.026	59.950	0.029	0.029	0.000	0.000	0.000	0.000
266	X	368	ALA	0	0.007	-0.005	62.021	-0.014	-0.014	0.000	0.000	0.000	0.000
267	X	369	LEU	0	-0.037	-0.013	55.411	0.004	0.004	0.000	0.000	0.000	0.000
268	X	370	LYS	1	0.925	0.974	58.677	-5.328	-5.328	0.000	0.000	0.000	0.000
269	X	371	GLY	0	0.008	-0.001	59.908	0.006	0.006	0.000	0.000	0.000	0.000
270	X	372	THR	0	0.015	-0.013	62.676	0.008	0.008	0.000	0.000	0.000	0.000
271	X	373	ASP	-1	-0.898	-0.936	65.724	4.719	4.719	0.000	0.000	0.000	0.000
272	X	374	VAL	0	-0.023	-0.001	65.278	-0.062	-0.062	0.000	0.000	0.000	0.000
273	X	375	LYS	1	0.849	0.909	67.570	-4.795	-4.795	0.000	0.000	0.000	0.000
274	X	376	THR	0	-0.011	0.003	70.793	-0.077	-0.077	0.000	0.000	0.000	0.000
275	X	377	ASN	0	-0.019	-0.006	70.448	-0.056	-0.056	0.000	0.000	0.000	0.000
276	X	378	GLY	0	0.053	0.030	72.361	0.022	0.022	0.000	0.000	0.000	0.000
277	X	379	LYS	1	0.881	0.931	72.023	-4.292	-4.292	0.000	0.000	0.000	0.000
278	X	380	TYR	0	0.025	-0.006	67.067	0.056	0.056	0.000	0.000	0.000	0.000
279	X	381	SER	0	0.066	0.038	69.023	0.067	0.067	0.000	0.000	0.000	0.000
280	X	382	ASP	-1	-0.819	-0.891	71.041	4.337	4.337	0.000	0.000	0.000	0.000
281	X	383	ILE	0	-0.062	-0.030	66.632	0.020	0.020	0.000	0.000	0.000	0.000
282	X	384	LEU	0	-0.014	0.012	64.338	0.059	0.059	0.000	0.000	0.000	0.000
283	X	385	GLU	-1	-0.891	-0.932	67.484	4.442	4.442	0.000	0.000	0.000	0.000
284	X	386	ASN	0	-0.104	-0.050	69.760	-0.012	-0.012	0.000	0.000	0.000	0.000
285	X	387	SER	0	-0.030	-0.019	64.101	0.068	0.068	0.000	0.000	0.000	0.000
286	X	388	SER	0	-0.026	-0.002	61.939	-0.084	-0.084	0.000	0.000	0.000	0.000
287	X	389	PHE	0	0.011	0.009	59.877	0.075	0.075	0.000	0.000	0.000	0.000
288	X	390	THR	0	-0.068	-0.045	54.404	-0.006	-0.006	0.000	0.000	0.000	0.000
289	X	391	ALA	0	0.035	0.028	53.746	0.026	0.026	0.000	0.000	0.000	0.000
290	X	392	VAL	0	-0.021	-0.017	48.884	-0.054	-0.054	0.000	0.000	0.000	0.000
291	X	393	VAL	0	-0.032	-0.013	47.507	0.024	0.024	0.000	0.000	0.000	0.000
292	X	394	LEU	0	-0.033	-0.017	42.025	0.004	0.004	0.000	0.000	0.000	0.000
293	X	395	GLY	0	0.058	-0.002	43.289	-0.095	-0.095	0.000	0.000	0.000	0.000
294	X	396	GLY	0	-0.023	-0.030	39.236	0.129	0.129	0.000	0.000	0.000	0.000
295	X	397	ASP	-1	-0.835	-0.928	37.980	8.139	8.139	0.000	0.000	0.000	0.000
296	X	398	ALA	0	-0.038	-0.026	39.771	-0.206	-0.206	0.000	0.000	0.000	0.000
297	X	399	ALA	0	-0.054	-0.028	42.332	-0.218	-0.218	0.000	0.000	0.000	0.000
298	X	400	GLU	-1	-0.838	-0.877	42.894	7.303	7.303	0.000	0.000	0.000	0.000
299	X	401	HIS	0	-0.043	0.009	41.726	-0.225	-0.225	0.000	0.000	0.000	0.000
300	X	402	ASN	0	0.027	0.017	46.444	-0.178	-0.178	0.000	0.000	0.000	0.000
301	X	403	LYS	1	0.803	0.883	50.158	-5.997	-5.997	0.000	0.000	0.000	0.000
302	X	404	VAL	0	0.013	0.020	53.111	-0.093	-0.093	0.000	0.000	0.000	0.000
303	X	405	VAL	0	-0.013	-0.019	56.598	0.048	0.048	0.000	0.000	0.000	0.000
304	X	406	THR	0	-0.028	-0.020	59.328	-0.104	-0.104	0.000	0.000	0.000	0.000
305	X	407	LYS	1	0.877	0.911	62.490	-4.761	-4.761	0.000	0.000	0.000	0.000
306	X	408	ASP	-1	-0.784	-0.882	64.853	4.911	4.911	0.000	0.000	0.000	0.000
307	X	409	PHE	0	0.035	0.008	58.131	0.092	0.092	0.000	0.000	0.000	0.000
308	X	410	ASP	-1	-0.774	-0.875	61.275	5.025	5.025	0.000	0.000	0.000	0.000
309	X	411	VAL	0	-0.011	0.000	59.776	0.081	0.081	0.000	0.000	0.000	0.000
310	X	412	ILE	0	-0.022	-0.002	56.448	0.097	0.097	0.000	0.000	0.000	0.000
311	X	413	ARG	1	0.837	0.904	56.692	-5.081	-5.081	0.000	0.000	0.000	0.000
312	X	414	ASN	0	-0.023	-0.006	56.939	0.097	0.097	0.000	0.000	0.000	0.000
313	X	415	VAL	0	0.030	0.024	52.891	0.085	0.085	0.000	0.000	0.000	0.000
314	X	416	ILE	0	-0.006	0.007	52.143	0.144	0.144	0.000	0.000	0.000	0.000
315	X	417	LYS	1	0.832	0.888	52.135	-5.423	-5.423	0.000	0.000	0.000	0.000
316	X	418	ASP	-1	-0.881	-0.925	53.038	5.756	5.756	0.000	0.000	0.000	0.000
317	X	419	ASN	0	-0.036	-0.026	48.438	0.221	0.221	0.000	0.000	0.000	0.000
318	X	420	ALA	0	0.000	0.001	48.107	0.164	0.164	0.000	0.000	0.000	0.000
319	X	421	THR	0	-0.037	-0.018	48.865	-0.016	-0.016	0.000	0.000	0.000	0.000
320	X	422	PHE	0	0.041	0.029	41.151	0.032	0.032	0.000	0.000	0.000	0.000
321	X	423	SER	0	0.035	0.000	46.264	-0.112	-0.112	0.000	0.000	0.000	0.000
322	X	424	ARG	1	1.013	1.009	44.700	-6.395	-6.395	0.000	0.000	0.000	0.000
323	X	425	LYS	1	0.913	0.955	45.757	-5.961	-5.961	0.000	0.000	0.000	0.000
324	X	426	ASN	0	-0.055	-0.008	46.661	-0.092	-0.092	0.000	0.000	0.000	0.000
325	X	427	PRO	0	0.061	0.026	42.160	0.102	0.102	0.000	0.000	0.000	0.000
326	X	428	ALA	0	-0.001	0.005	39.599	-0.130	-0.130	0.000	0.000	0.000	0.000
327	X	429	TYR	0	-0.015	-0.007	37.536	0.072	0.072	0.000	0.000	0.000	0.000
328	X	430	PRO	0	0.043	0.017	33.537	-0.100	-0.100	0.000	0.000	0.000	0.000
329	X	431	ILE	0	-0.054	-0.018	35.797	-0.132	-0.132	0.000	0.000	0.000	0.000
330	X	432	SER	0	-0.077	-0.068	36.222	-0.142	-0.142	0.000	0.000	0.000	0.000
331	X	433	TYR	0	0.001	-0.001	28.867	-0.007	-0.007	0.000	0.000	0.000	0.000
332	X	434	THR	0	0.064	0.049	31.932	-0.003	-0.003	0.000	0.000	0.000	0.000
333	X	435	SER	0	-0.017	-0.027	27.391	0.422	0.422	0.000	0.000	0.000	0.000
334	X	436	VAL	0	-0.001	0.019	24.761	-0.403	-0.403	0.000	0.000	0.000	0.000
335	X	437	PHE	0	0.047	0.008	24.895	0.415	0.415	0.000	0.000	0.000	0.000
336	X	438	LEU	0	-0.023	-0.001	17.236	-0.095	-0.095	0.000	0.000	0.000	0.000
337	X	439	LYS	1	0.852	0.919	20.641	-13.127	-13.127	0.000	0.000	0.000	0.000
338	X	440	ASN	0	-0.039	-0.038	21.743	0.084	0.084	0.000	0.000	0.000	0.000
339	X	441	ASN	0	0.007	0.005	23.333	-0.315	-0.315	0.000	0.000	0.000	0.000
340	X	442	LYS	1	0.804	0.892	26.025	-10.342	-10.342	0.000	0.000	0.000	0.000
341	X	443	ILE	0	0.014	0.000	28.693	0.254	0.254	0.000	0.000	0.000	0.000
342	X	444	ALA	0	-0.003	0.009	28.990	-0.132	-0.132	0.000	0.000	0.000	0.000
343	X	445	GLY	0	0.032	-0.001	31.127	-0.186	-0.186	0.000	0.000	0.000	0.000
344	X	446	VAL	0	-0.020	0.008	33.759	0.086	0.086	0.000	0.000	0.000	0.000
345	X	447	ASN	0	0.012	0.010	35.756	-0.289	-0.289	0.000	0.000	0.000	0.000
346	X	448	ASN	0	-0.012	-0.005	38.351	-0.028	-0.028	0.000	0.000	0.000	0.000
347	X	449	ARG	1	0.838	0.903	39.447	-8.038	-8.038	0.000	0.000	0.000	0.000
348	X	450	THR	0	-0.019	-0.013	43.643	0.053	0.053	0.000	0.000	0.000	0.000
349	X	451	GLU	-1	-0.814	-0.891	46.516	6.151	6.151	0.000	0.000	0.000	0.000
350	X	452	TYR	0	-0.016	-0.019	50.235	0.052	0.052	0.000	0.000	0.000	0.000
351	X	453	VAL	0	0.023	0.000	52.782	-0.083	-0.083	0.000	0.000	0.000	0.000
352	X	454	GLU	-1	-0.783	-0.865	56.559	5.529	5.529	0.000	0.000	0.000	0.000
353	X	455	THR	0	-0.050	-0.025	58.190	-0.111	-0.111	0.000	0.000	0.000	0.000
354	X	456	THR	0	0.023	0.014	60.958	-0.010	-0.010	0.000	0.000	0.000	0.000
355	X	457	SER	0	-0.007	-0.016	64.057	-0.033	-0.033	0.000	0.000	0.000	0.000
356	X	458	THR	0	-0.013	-0.001	67.116	0.012	0.012	0.000	0.000	0.000	0.000
357	X	459	GLU	-1	-0.812	-0.907	70.689	4.418	4.418	0.000	0.000	0.000	0.000
358	X	460	TYR	0	0.010	0.026	73.273	-0.034	-0.034	0.000	0.000	0.000	0.000
359	X	461	THR	0	0.018	-0.017	77.519	0.016	0.016	0.000	0.000	0.000	0.000
360	X	462	SER	0	-0.049	-0.026	80.693	-0.041	-0.041	0.000	0.000	0.000	0.000
361	X	463	GLY	0	0.058	0.016	84.035	0.014	0.014	0.000	0.000	0.000	0.000
362	X	464	LYS	1	0.944	0.985	87.214	-3.581	-3.581	0.000	0.000	0.000	0.000
363	X	465	ILE	0	0.037	0.018	91.005	0.005	0.005	0.000	0.000	0.000	0.000
364	X	466	ASN	0	-0.051	-0.026	93.635	-0.016	-0.016	0.000	0.000	0.000	0.000
365	X	467	LEU	0	-0.024	-0.012	96.598	-0.001	-0.001	0.000	0.000	0.000	0.000
366	X	468	SER	0	0.023	0.005	99.871	-0.020	-0.020	0.000	0.000	0.000	0.000
367	X	469	HIS	0	-0.027	0.007	102.852	0.019	0.019	0.000	0.000	0.000	0.000
368	X	470	GLN	0	0.051	-0.007	105.079	-0.018	-0.018	0.000	0.000	0.000	0.000
369	X	471	GLY	0	-0.016	0.012	108.695	-0.025	-0.025	0.000	0.000	0.000	0.000
370	X	472	ALA	0	-0.017	-0.011	110.293	-0.009	-0.009	0.000	0.000	0.000	0.000
371	X	473	TYR	0	-0.018	-0.041	107.682	-0.008	-0.008	0.000	0.000	0.000	0.000
372	X	474	VAL	0	0.010	0.010	111.178	0.016	0.016	0.000	0.000	0.000	0.000
373	X	475	ALA	0	0.015	0.005	106.592	0.007	0.007	0.000	0.000	0.000	0.000
374	X	476	GLN	0	-0.004	-0.003	105.287	0.008	0.008	0.000	0.000	0.000	0.000
375	X	477	TYR	0	0.066	0.019	99.973	0.001	0.001	0.000	0.000	0.000	0.000
376	X	478	GLU	-1	-0.843	-0.908	96.964	3.333	3.333	0.000	0.000	0.000	0.000
377	X	479	ILE	0	-0.016	-0.005	93.997	0.024	0.024	0.000	0.000	0.000	0.000
378	X	480	LEU	0	-0.031	-0.016	91.854	0.000	0.000	0.000	0.000	0.000	0.000
379	X	481	TRP	0	0.008	0.000	86.674	0.006	0.006	0.000	0.000	0.000	0.000
380	X	482	ASP	-1	-0.803	-0.885	84.365	3.767	3.767	0.000	0.000	0.000	0.000
381	X	483	GLU	-1	-0.809	-0.885	83.101	3.912	3.912	0.000	0.000	0.000	0.000
382	X	484	ILE	0	-0.028	-0.006	76.898	0.007	0.007	0.000	0.000	0.000	0.000
383	X	485	ASN	0	0.024	0.009	77.218	0.014	0.014	0.000	0.000	0.000	0.000
384	X	486	TYR	0	-0.065	-0.064	72.207	0.020	0.020	0.000	0.000	0.000	0.000
385	X	487	ASP	-1	-0.899	-0.922	72.267	4.336	4.336	0.000	0.000	0.000	0.000
386	X	488	ASP	-1	-0.772	-0.882	70.548	4.604	4.604	0.000	0.000	0.000	0.000
387	X	489	LYS	1	0.876	0.913	67.193	-4.612	-4.612	0.000	0.000	0.000	0.000
388	X	490	GLY	0	0.039	0.030	68.768	0.026	0.026	0.000	0.000	0.000	0.000
389	X	491	LYS	1	0.820	0.905	68.658	-4.661	-4.661	0.000	0.000	0.000	0.000
390	X	492	GLU	-1	-0.755	-0.844	73.085	4.234	4.234	0.000	0.000	0.000	0.000
391	X	493	VAL	0	0.043	0.032	75.925	-0.050	-0.050	0.000	0.000	0.000	0.000
392	X	494	ILE	0	-0.061	-0.035	78.906	-0.035	-0.035	0.000	0.000	0.000	0.000
393	X	495	THR	0	-0.015	0.001	81.602	-0.042	-0.042	0.000	0.000	0.000	0.000
394	X	496	LYS	1	0.961	0.976	84.703	-3.748	-3.748	0.000	0.000	0.000	0.000
395	X	497	ARG	1	0.855	0.928	87.265	-3.709	-3.709	0.000	0.000	0.000	0.000
396	X	498	ARG	1	0.965	0.975	90.291	-3.430	-3.430	0.000	0.000	0.000	0.000
397	X	499	TRP	0	0.037	0.021	93.898	0.006	0.006	0.000	0.000	0.000	0.000
398	X	500	ASP	-1	-0.867	-0.933	96.311	3.299	3.299	0.000	0.000	0.000	0.000
399	X	501	ASN	0	0.012	-0.007	98.874	-0.068	-0.068	0.000	0.000	0.000	0.000
400	X	502	ASN	0	-0.047	-0.019	96.590	-0.023	-0.023	0.000	0.000	0.000	0.000
401	X	503	TRP	0	-0.047	-0.045	99.981	-0.038	-0.038	0.000	0.000	0.000	0.000
402	X	504	TYR	0	-0.020	0.017	103.292	-0.052	-0.052	0.000	0.000	0.000	0.000
403	X	505	SER	0	-0.018	-0.022	106.179	0.022	0.022	0.000	0.000	0.000	0.000
404	X	506	LYS	1	0.813	0.927	104.485	-3.090	-3.090	0.000	0.000	0.000	0.000
405	X	507	THR	0	0.031	0.006	108.837	-0.015	-0.015	0.000	0.000	0.000	0.000
406	X	508	SER	0	-0.033	0.029	110.199	0.018	0.018	0.000	0.000	0.000	0.000
407	X	509	PRO	0	0.015	-0.003	109.809	-0.026	-0.026	0.000	0.000	0.000	0.000
408	X	510	PHE	0	0.029	0.004	103.136	-0.002	-0.002	0.000	0.000	0.000	0.000
409	X	511	SER	0	0.008	0.000	102.626	0.019	0.019	0.000	0.000	0.000	0.000
410	X	512	THR	0	-0.041	-0.021	99.097	-0.014	-0.014	0.000	0.000	0.000	0.000
411	X	513	VAL	0	0.002	0.008	94.438	0.018	0.018	0.000	0.000	0.000	0.000
412	X	514	ILE	0	0.015	0.019	92.991	-0.005	-0.005	0.000	0.000	0.000	0.000
413	X	515	PRO	0	-0.024	-0.017	90.202	0.033	0.033	0.000	0.000	0.000	0.000
414	X	516	LEU	0	0.003	0.014	87.028	0.002	0.002	0.000	0.000	0.000	0.000
415	X	517	GLY	0	0.051	0.020	84.651	0.028	0.028	0.000	0.000	0.000	0.000
416	X	518	ALA	0	-0.003	-0.006	80.062	0.001	0.001	0.000	0.000	0.000	0.000
417	X	519	ASN	0	-0.064	-0.037	79.213	0.018	0.018	0.000	0.000	0.000	0.000
418	X	520	SER	0	-0.042	-0.027	80.518	-0.018	-0.018	0.000	0.000	0.000	0.000
419	X	521	ARG	1	0.870	0.905	77.633	-4.104	-4.104	0.000	0.000	0.000	0.000
420	X	522	ASN	0	0.014	-0.010	83.244	-0.060	-0.060	0.000	0.000	0.000	0.000
421	X	523	ILE	0	0.034	0.034	85.720	-0.041	-0.041	0.000	0.000	0.000	0.000
422	X	524	ARG	1	0.801	0.892	88.223	-3.673	-3.673	0.000	0.000	0.000	0.000
423	X	525	ILE	0	0.007	-0.010	91.973	-0.017	-0.017	0.000	0.000	0.000	0.000
424	X	526	MET	0	-0.026	0.010	95.188	-0.019	-0.019	0.000	0.000	0.000	0.000
425	X	527	ALA	0	0.017	-0.001	98.510	-0.008	-0.008	0.000	0.000	0.000	0.000
426	X	528	ARG	1	0.913	0.946	101.876	-3.076	-3.076	0.000	0.000	0.000	0.000
427	X	529	GLU	-1	-0.776	-0.897	105.306	2.956	2.956	0.000	0.000	0.000	0.000
428	X	530	CYS	0	-0.070	-0.030	109.004	-0.006	-0.006	0.000	0.000	0.000	0.000
429	X	531	THR	0	0.022	-0.011	111.704	-0.034	-0.034	0.000	0.000	0.000	0.000
430	X	532	GLY	0	0.018	0.012	114.174	-0.023	-0.023	0.000	0.000	0.000	0.000
431	X	533	LEU	0	-0.013	-0.007	115.430	-0.030	-0.030	0.000	0.000	0.000	0.000
432	X	534	ALA	0	-0.011	-0.021	115.980	0.024	0.024	0.000	0.000	0.000	0.000
433	X	535	TRP	0	0.010	0.008	114.063	-0.006	-0.006	0.000	0.000	0.000	0.000
434	X	536	GLU	-1	-0.813	-0.893	109.973	2.988	2.988	0.000	0.000	0.000	0.000
435	X	537	TRP	0	-0.004	0.032	112.215	0.009	0.009	0.000	0.000	0.000	0.000
436	X	538	TRP	0	-0.018	-0.023	108.177	0.005	0.005	0.000	0.000	0.000	0.000
437	X	539	ARG	1	0.771	0.868	107.051	-2.936	-2.936	0.000	0.000	0.000	0.000
438	X	540	LYS	1	0.789	0.867	99.258	-3.277	-3.277	0.000	0.000	0.000	0.000
439	X	541	VAL	0	-0.017	-0.004	103.724	-0.009	-0.009	0.000	0.000	0.000	0.000
440	X	542	ILE	0	-0.030	-0.018	97.534	0.022	0.022	0.000	0.000	0.000	0.000
441	X	543	ASP	-1	-0.796	-0.897	97.793	3.319	3.319	0.000	0.000	0.000	0.000
442	X	544	GLU	-1	-0.764	-0.864	91.643	3.597	3.597	0.000	0.000	0.000	0.000
443	X	545	ARG	1	0.808	0.888	88.163	-3.633	-3.633	0.000	0.000	0.000	0.000
444	X	546	ASP	-1	-0.954	-0.981	85.099	3.869	3.869	0.000	0.000	0.000	0.000
445	X	547	VAL	0	-0.013	0.013	87.733	0.015	0.015	0.000	0.000	0.000	0.000
446	X	548	LYS	1	0.953	0.979	84.155	-3.783	-3.783	0.000	0.000	0.000	0.000
447	X	549	LEU	0	0.028	0.006	81.995	-0.046	-0.046	0.000	0.000	0.000	0.000
448	X	550	SER	0	-0.047	-0.019	83.962	0.050	0.050	0.000	0.000	0.000	0.000
449	X	551	LYS	1	0.817	0.879	82.946	-3.914	-3.914	0.000	0.000	0.000	0.000
450	X	552	GLU	-1	-0.883	-0.925	87.203	3.470	3.470	0.000	0.000	0.000	0.000
451	X	553	ILE	0	0.001	0.000	88.386	0.028	0.028	0.000	0.000	0.000	0.000
452	X	554	ASN	0	-0.030	-0.010	92.169	-0.045	-0.045	0.000	0.000	0.000	0.000
453	X	555	VAL	0	0.027	0.008	95.678	0.002	0.002	0.000	0.000	0.000	0.000
454	X	556	ASN	0	0.012	0.002	98.029	-0.011	-0.011	0.000	0.000	0.000	0.000
455	X	557	ILE	0	-0.015	-0.006	101.402	0.013	0.013	0.000	0.000	0.000	0.000
456	X	558	SER	0	0.007	0.000	104.417	-0.026	-0.026	0.000	0.000	0.000	0.000
457	X	559	GLY	0	0.102	0.070	107.806	0.008	0.008	0.000	0.000	0.000	0.000
458	X	560	SER	0	-0.009	-0.027	110.624	-0.022	-0.022	0.000	0.000	0.000	0.000
459	X	561	THR	0	0.067	0.033	112.369	0.018	0.018	0.000	0.000	0.000	0.000
460	X	562	LEU	0	-0.005	0.021	113.832	0.008	0.008	0.000	0.000	0.000	0.000
461	X	563	SER	0	-0.037	-0.027	111.094	0.008	0.008	0.000	0.000	0.000	0.000
462	X	564	PRO	0	-0.044	0.020	107.576	-0.003	-0.003	0.000	0.000	0.000	0.000
463	X	565	TYR	0	0.020	-0.006	105.071	0.006	0.006	0.000	0.000	0.000	0.000
464	X	566	GLY	0	0.027	-0.003	102.660	-0.016	-0.016	0.000	0.000	0.000	0.000
465	X	567	SER	0	-0.028	-0.006	97.904	0.009	0.009	0.000	0.000	0.000	0.000
466	X	568	ILE	0	0.000	0.014	92.828	-0.008	-0.008	0.000	0.000	0.000	0.000
467	X	569	THR	0	-0.036	-0.013	93.578	0.016	0.016	0.000	0.000	0.000	0.000
468	X	570	TYR	0	0.031	-0.004	88.835	0.021	0.021	0.000	0.000	0.000	0.000
469	X	571	LYS	1	0.962	0.998	88.027	-3.470	-3.470	0.000	0.000	0.000	0.000

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