FMO DATABASE

FMODB ID: 5JGRZ

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7779748.691315
FMO2-HF: Nuclear repulsion	7598110.171819
FMO2-HF: Total energy	-181638.519495
FMO2-MP2: Total energy	-182178.177826

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.
-111.742	-104.612	5.674	-6.349	-6.455	0.062

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 : -0.938 / q_NPA : -0.975

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	0.826	0.920	1.922	-89.001	-82.832	5.654	-6.001	-5.823	0.060
4	X	106	THR	0	0.027	0.005	6.099	-3.586	-3.586	0.000	0.000	0.000	0.000
5	X	107	GLU	-1	-0.937	-0.976	9.193	21.455	21.455	0.000	0.000	0.000	0.000
6	X	108	GLU	-1	-0.842	-0.923	7.757	34.752	34.752	0.000	0.000	0.000	0.000
7	X	109	ILE	0	-0.058	-0.029	9.227	-2.259	-2.259	0.000	0.000	0.000	0.000
8	X	110	ASN	0	0.065	0.023	11.805	-2.063	-2.063	0.000	0.000	0.000	0.000
9	X	111	ASP	-1	-0.847	-0.911	13.818	18.032	18.032	0.000	0.000	0.000	0.000
10	X	112	LYS	1	0.864	0.933	13.359	-22.738	-22.738	0.000	0.000	0.000	0.000
11	X	113	ILE	0	-0.015	-0.008	15.268	-1.140	-1.140	0.000	0.000	0.000	0.000
12	X	114	TYR	0	-0.016	-0.021	17.642	-1.172	-1.172	0.000	0.000	0.000	0.000
13	X	115	SER	0	-0.042	-0.032	18.684	-0.967	-0.967	0.000	0.000	0.000	0.000
14	X	116	LEU	0	-0.073	-0.007	19.403	-0.455	-0.455	0.000	0.000	0.000	0.000
15	X	117	ASN	0	-0.054	-0.031	22.115	-0.521	-0.521	0.000	0.000	0.000	0.000
16	X	118	TYR	0	0.030	0.014	23.447	0.094	0.094	0.000	0.000	0.000	0.000
17	X	119	ASN	0	0.055	0.037	28.138	-0.179	-0.179	0.000	0.000	0.000	0.000
18	X	120	GLU	-1	-0.909	-0.965	28.753	10.463	10.463	0.000	0.000	0.000	0.000
19	X	121	LEU	0	-0.025	-0.011	30.885	-0.044	-0.044	0.000	0.000	0.000	0.000
20	X	122	GLU	-1	-0.972	-0.996	32.602	9.362	9.362	0.000	0.000	0.000	0.000
21	X	123	VAL	0	-0.016	-0.016	27.950	-0.073	-0.073	0.000	0.000	0.000	0.000
22	X	124	LEU	0	-0.024	0.007	29.378	0.157	0.157	0.000	0.000	0.000	0.000
23	X	125	ALA	0	-0.046	-0.022	32.632	-0.324	-0.324	0.000	0.000	0.000	0.000
24	X	126	LYS	1	0.876	0.947	36.149	-8.093	-8.093	0.000	0.000	0.000	0.000
25	X	127	ASN	0	-0.003	0.001	38.408	-0.260	-0.260	0.000	0.000	0.000	0.000
26	X	128	GLY	0	-0.017	-0.004	41.616	0.070	0.070	0.000	0.000	0.000	0.000
27	X	129	GLU	-1	-0.865	-0.922	44.690	6.936	6.936	0.000	0.000	0.000	0.000
28	X	130	THR	0	-0.008	0.000	47.964	0.014	0.014	0.000	0.000	0.000	0.000
29	X	131	ILE	0	-0.077	-0.038	50.158	-0.079	-0.079	0.000	0.000	0.000	0.000
30	X	132	GLU	-1	-0.880	-0.943	52.253	6.026	6.026	0.000	0.000	0.000	0.000
31	X	133	ASN	0	-0.020	-0.018	55.785	-0.075	-0.075	0.000	0.000	0.000	0.000
32	X	134	PHE	0	-0.057	-0.032	59.063	0.032	0.032	0.000	0.000	0.000	0.000
33	X	135	VAL	0	0.025	0.030	61.513	-0.036	-0.036	0.000	0.000	0.000	0.000
34	X	136	PRO	0	0.006	0.001	64.489	0.012	0.012	0.000	0.000	0.000	0.000
35	X	137	LYS	1	0.955	0.971	65.497	-4.567	-4.567	0.000	0.000	0.000	0.000
36	X	138	GLU	-1	-0.819	-0.906	67.715	4.763	4.763	0.000	0.000	0.000	0.000
37	X	139	GLY	0	-0.002	-0.007	70.571	0.011	0.011	0.000	0.000	0.000	0.000
38	X	140	VAL	0	0.017	0.014	72.234	-0.028	-0.028	0.000	0.000	0.000	0.000
39	X	141	LYS	1	0.912	0.955	74.979	-4.073	-4.073	0.000	0.000	0.000	0.000
40	X	142	LYS	1	0.852	0.941	73.366	-4.373	-4.373	0.000	0.000	0.000	0.000
41	X	143	ALA	0	0.034	-0.005	77.073	-0.024	-0.024	0.000	0.000	0.000	0.000
42	X	144	ASP	-1	-0.890	-0.945	80.135	3.922	3.922	0.000	0.000	0.000	0.000
43	X	145	LYS	1	0.875	0.939	76.819	-4.134	-4.134	0.000	0.000	0.000	0.000
44	X	146	PHE	0	0.005	0.002	76.448	-0.008	-0.008	0.000	0.000	0.000	0.000
45	X	147	ILE	0	0.010	-0.003	70.636	0.011	0.011	0.000	0.000	0.000	0.000
46	X	148	VAL	0	-0.007	0.000	70.744	-0.003	-0.003	0.000	0.000	0.000	0.000
47	X	149	ILE	0	-0.009	0.002	65.418	0.043	0.043	0.000	0.000	0.000	0.000
48	X	150	GLU	-1	-0.917	-0.972	65.209	4.786	4.786	0.000	0.000	0.000	0.000
49	X	151	ARG	1	0.817	0.911	61.421	-4.981	-4.981	0.000	0.000	0.000	0.000
50	X	152	LYS	1	0.956	0.978	60.310	-5.129	-5.129	0.000	0.000	0.000	0.000
51	X	153	LYS	1	0.902	0.981	53.768	-5.880	-5.880	0.000	0.000	0.000	0.000
52	X	154	LYS	1	0.837	0.906	54.630	-5.547	-5.547	0.000	0.000	0.000	0.000
53	X	155	ASN	0	0.002	-0.006	49.128	0.178	0.178	0.000	0.000	0.000	0.000
54	X	156	ILE	0	0.012	0.028	46.102	-0.074	-0.074	0.000	0.000	0.000	0.000
55	X	157	ASN	0	0.013	-0.006	43.680	0.216	0.216	0.000	0.000	0.000	0.000
56	X	158	THR	0	0.019	0.020	42.181	-0.056	-0.056	0.000	0.000	0.000	0.000
57	X	159	THR	0	-0.004	0.006	37.476	0.112	0.112	0.000	0.000	0.000	0.000
58	X	160	PRO	0	-0.010	0.021	38.119	-0.005	-0.005	0.000	0.000	0.000	0.000
59	X	161	VAL	0	0.055	0.008	35.090	0.195	0.195	0.000	0.000	0.000	0.000
60	X	162	ASP	-1	-0.890	-0.917	34.433	8.468	8.468	0.000	0.000	0.000	0.000
61	X	163	ILE	0	-0.027	-0.016	32.905	-0.208	-0.208	0.000	0.000	0.000	0.000
62	X	164	SER	0	-0.003	-0.025	35.198	0.088	0.088	0.000	0.000	0.000	0.000
63	X	165	ILE	0	-0.008	0.009	32.724	0.235	0.235	0.000	0.000	0.000	0.000
64	X	166	ILE	0	-0.075	-0.037	35.281	-0.305	-0.305	0.000	0.000	0.000	0.000
65	X	167	ASP	-1	-0.886	-0.928	34.381	9.426	9.426	0.000	0.000	0.000	0.000
66	X	168	SER	0	-0.031	-0.009	34.616	-0.001	-0.001	0.000	0.000	0.000	0.000
67	X	169	VAL	0	-0.031	-0.031	28.861	0.128	0.128	0.000	0.000	0.000	0.000
68	X	170	THR	0	-0.088	-0.122	29.977	0.407	0.407	0.000	0.000	0.000	0.000
69	X	171	ASP	-1	-0.922	-0.919	26.429	11.584	11.584	0.000	0.000	0.000	0.000
70	X	172	ARG	1	0.985	1.020	25.409	-11.082	-11.082	0.000	0.000	0.000	0.000
71	X	173	THR	0	-0.013	-0.006	25.696	0.475	0.475	0.000	0.000	0.000	0.000
72	X	174	TYR	0	-0.016	-0.005	20.918	-0.261	-0.261	0.000	0.000	0.000	0.000
73	X	175	PRO	0	0.035	0.013	26.143	0.319	0.319	0.000	0.000	0.000	0.000
74	X	176	ALA	0	0.030	0.011	21.680	0.303	0.303	0.000	0.000	0.000	0.000
75	X	177	ALA	0	0.002	0.020	21.182	0.853	0.853	0.000	0.000	0.000	0.000
76	X	178	LEU	0	-0.015	-0.011	16.579	-0.091	-0.091	0.000	0.000	0.000	0.000
77	X	179	GLN	0	-0.005	-0.021	20.966	-0.235	-0.235	0.000	0.000	0.000	0.000
78	X	180	LEU	0	-0.022	0.003	20.667	0.365	0.365	0.000	0.000	0.000	0.000
79	X	181	ALA	0	-0.011	-0.009	23.929	-0.540	-0.540	0.000	0.000	0.000	0.000
80	X	182	ASN	0	0.047	0.004	26.349	-0.327	-0.327	0.000	0.000	0.000	0.000
81	X	183	LYS	1	0.977	0.981	28.903	-8.975	-8.975	0.000	0.000	0.000	0.000
82	X	184	GLY	0	0.051	0.063	30.742	-0.303	-0.303	0.000	0.000	0.000	0.000
83	X	185	PHE	0	0.058	0.039	28.188	-0.301	-0.301	0.000	0.000	0.000	0.000
84	X	186	THR	0	-0.065	-0.060	30.754	-0.348	-0.348	0.000	0.000	0.000	0.000
85	X	187	GLU	-1	-1.009	-1.020	34.038	8.371	8.371	0.000	0.000	0.000	0.000
86	X	188	ASN	0	-0.038	-0.026	33.808	-0.300	-0.300	0.000	0.000	0.000	0.000
87	X	189	LYS	1	0.899	0.949	32.147	-9.026	-9.026	0.000	0.000	0.000	0.000
88	X	190	PRO	0	0.042	0.045	27.290	0.120	0.120	0.000	0.000	0.000	0.000
89	X	191	ASP	-1	-0.830	-0.902	24.311	11.817	11.817	0.000	0.000	0.000	0.000
90	X	192	ALA	0	0.009	-0.008	22.237	0.117	0.117	0.000	0.000	0.000	0.000
91	X	193	VAL	0	-0.013	-0.004	16.687	0.424	0.424	0.000	0.000	0.000	0.000
92	X	194	VAL	0	0.009	0.006	17.251	0.260	0.260	0.000	0.000	0.000	0.000
93	X	195	THR	0	-0.019	-0.033	12.001	0.457	0.457	0.000	0.000	0.000	0.000
94	X	196	LYS	1	0.976	0.998	9.066	-28.376	-28.376	0.000	0.000	0.000	0.000
95	X	197	ARG	1	0.841	0.920	12.152	-15.744	-15.744	0.000	0.000	0.000	0.000
96	X	198	ASN	0	0.027	0.022	11.526	1.161	1.161	0.000	0.000	0.000	0.000
97	X	199	PRO	0	-0.009	-0.006	14.111	-0.733	-0.733	0.000	0.000	0.000	0.000
98	X	200	GLN	0	-0.032	-0.020	17.379	0.550	0.550	0.000	0.000	0.000	0.000
99	X	201	LYS	1	0.918	0.973	20.523	-12.848	-12.848	0.000	0.000	0.000	0.000
100	X	202	ILE	0	0.022	0.007	24.041	0.089	0.089	0.000	0.000	0.000	0.000
101	X	203	HIS	0	-0.034	-0.031	27.049	-0.293	-0.293	0.000	0.000	0.000	0.000
102	X	204	ILE	0	-0.006	0.009	30.704	-0.012	-0.012	0.000	0.000	0.000	0.000
103	X	205	ASP	-1	-0.817	-0.903	33.875	8.058	8.058	0.000	0.000	0.000	0.000
104	X	206	LEU	0	0.004	0.005	37.135	-0.239	-0.239	0.000	0.000	0.000	0.000
105	X	207	PRO	0	-0.010	-0.006	39.374	0.060	0.060	0.000	0.000	0.000	0.000
106	X	208	GLY	0	0.004	-0.014	42.021	-0.016	-0.016	0.000	0.000	0.000	0.000
107	X	209	MET	0	-0.016	0.022	36.050	-0.015	-0.015	0.000	0.000	0.000	0.000
108	X	210	GLY	0	-0.053	-0.096	36.804	-0.030	-0.030	0.000	0.000	0.000	0.000
109	X	211	ASP	-1	-0.842	-0.937	34.110	8.545	8.545	0.000	0.000	0.000	0.000
110	X	212	LYS	1	0.852	0.998	32.887	-8.101	-8.101	0.000	0.000	0.000	0.000
111	X	213	ALA	0	0.067	0.036	33.666	0.068	0.068	0.000	0.000	0.000	0.000
112	X	214	THR	0	-0.009	0.015	28.098	0.092	0.092	0.000	0.000	0.000	0.000
113	X	215	VAL	0	0.010	0.014	26.675	-0.043	-0.043	0.000	0.000	0.000	0.000
114	X	216	GLU	-1	-0.945	-0.983	20.055	13.839	13.839	0.000	0.000	0.000	0.000
115	X	217	VAL	0	-0.017	-0.006	21.232	-0.117	-0.117	0.000	0.000	0.000	0.000
116	X	218	ASN	0	0.009	-0.019	16.078	0.389	0.389	0.000	0.000	0.000	0.000
117	X	219	ASP	-1	-0.886	-0.942	16.633	17.956	17.956	0.000	0.000	0.000	0.000
118	X	220	PRO	0	0.004	0.021	17.217	-0.637	-0.637	0.000	0.000	0.000	0.000
119	X	221	THR	0	0.027	0.004	18.767	-0.209	-0.209	0.000	0.000	0.000	0.000
120	X	222	TYR	0	0.094	0.037	21.002	-0.344	-0.344	0.000	0.000	0.000	0.000
121	X	223	ALA	0	0.003	0.008	24.057	-0.476	-0.476	0.000	0.000	0.000	0.000
122	X	224	ASN	0	-0.006	-0.014	20.490	-0.862	-0.862	0.000	0.000	0.000	0.000
123	X	225	VAL	0	-0.019	0.006	23.124	-0.325	-0.325	0.000	0.000	0.000	0.000
124	X	226	SER	0	0.009	-0.004	25.623	-0.485	-0.485	0.000	0.000	0.000	0.000
125	X	227	THR	0	0.030	0.022	27.366	-0.422	-0.422	0.000	0.000	0.000	0.000
126	X	228	ALA	0	-0.044	-0.018	26.512	-0.295	-0.295	0.000	0.000	0.000	0.000
127	X	229	ILE	0	-0.021	-0.021	28.576	-0.306	-0.306	0.000	0.000	0.000	0.000
128	X	230	ASP	-1	-0.895	-0.943	31.241	8.963	8.963	0.000	0.000	0.000	0.000
129	X	231	ASN	0	-0.048	-0.034	29.977	-0.509	-0.509	0.000	0.000	0.000	0.000
130	X	232	LEU	0	-0.003	0.007	30.409	-0.256	-0.256	0.000	0.000	0.000	0.000
131	X	233	VAL	0	0.006	-0.006	34.076	-0.308	-0.308	0.000	0.000	0.000	0.000
132	X	234	ASN	0	-0.013	-0.019	36.238	-0.441	-0.441	0.000	0.000	0.000	0.000
133	X	235	GLN	0	0.016	0.020	33.662	0.019	0.019	0.000	0.000	0.000	0.000
134	X	236	TRP	0	-0.008	0.002	38.242	-0.258	-0.258	0.000	0.000	0.000	0.000
135	X	237	HIS	0	-0.047	-0.029	40.233	-0.359	-0.359	0.000	0.000	0.000	0.000
136	X	238	ASP	-1	-0.933	-0.957	41.008	7.178	7.178	0.000	0.000	0.000	0.000
137	X	239	ASN	0	-0.115	-0.071	40.510	0.024	0.024	0.000	0.000	0.000	0.000
138	X	240	TYR	0	-0.011	-0.018	38.590	-0.047	-0.047	0.000	0.000	0.000	0.000
139	X	241	SER	0	0.016	0.037	43.825	-0.179	-0.179	0.000	0.000	0.000	0.000
140	X	242	GLY	0	0.026	0.017	46.020	-0.149	-0.149	0.000	0.000	0.000	0.000
141	X	243	GLY	0	-0.072	-0.036	47.878	-0.138	-0.138	0.000	0.000	0.000	0.000
142	X	244	ASN	0	-0.072	-0.043	49.433	-0.195	-0.195	0.000	0.000	0.000	0.000
143	X	245	THR	0	-0.060	-0.031	48.553	0.098	0.098	0.000	0.000	0.000	0.000
144	X	246	LEU	0	0.008	0.005	43.677	-0.104	-0.104	0.000	0.000	0.000	0.000
145	X	247	PRO	0	-0.012	0.005	47.609	0.036	0.036	0.000	0.000	0.000	0.000
146	X	248	ALA	0	0.010	0.003	45.769	0.124	0.124	0.000	0.000	0.000	0.000
147	X	249	ARG	1	0.955	0.985	39.727	-7.675	-7.675	0.000	0.000	0.000	0.000
148	X	250	THR	0	-0.037	-0.052	44.653	0.099	0.099	0.000	0.000	0.000	0.000
149	X	251	GLN	0	-0.052	-0.030	40.617	-0.019	-0.019	0.000	0.000	0.000	0.000
150	X	252	TYR	0	-0.043	-0.044	45.483	0.038	0.038	0.000	0.000	0.000	0.000
151	X	253	THR	0	-0.015	0.005	46.045	0.027	0.027	0.000	0.000	0.000	0.000
152	X	254	GLU	-1	-0.783	-0.889	49.039	5.678	5.678	0.000	0.000	0.000	0.000
153	X	255	SER	0	-0.013	-0.012	51.561	0.025	0.025	0.000	0.000	0.000	0.000
154	X	256	MET	0	-0.009	0.030	53.431	-0.009	-0.009	0.000	0.000	0.000	0.000
155	X	257	VAL	0	-0.010	-0.005	52.262	0.124	0.124	0.000	0.000	0.000	0.000
156	X	258	TYR	0	0.021	-0.002	53.198	-0.142	-0.142	0.000	0.000	0.000	0.000
157	X	259	SER	0	0.013	-0.004	50.372	-0.016	-0.016	0.000	0.000	0.000	0.000
158	X	260	LYS	1	0.954	0.972	46.734	-6.651	-6.651	0.000	0.000	0.000	0.000
159	X	261	SER	0	0.057	0.012	45.224	0.048	0.048	0.000	0.000	0.000	0.000
160	X	262	GLN	0	0.058	0.034	46.005	0.077	0.077	0.000	0.000	0.000	0.000
161	X	263	ILE	0	-0.005	-0.004	47.738	0.038	0.038	0.000	0.000	0.000	0.000
162	X	264	GLU	-1	-0.810	-0.891	41.976	7.738	7.738	0.000	0.000	0.000	0.000
163	X	265	ALA	0	-0.021	-0.010	43.606	0.104	0.104	0.000	0.000	0.000	0.000
164	X	266	ALA	0	-0.059	-0.028	44.670	0.033	0.033	0.000	0.000	0.000	0.000
165	X	267	LEU	0	-0.010	-0.011	46.396	-0.023	-0.023	0.000	0.000	0.000	0.000
166	X	268	ASN	0	-0.021	0.006	39.240	0.158	0.158	0.000	0.000	0.000	0.000
167	X	269	VAL	0	-0.022	-0.004	41.600	0.155	0.155	0.000	0.000	0.000	0.000
168	X	270	ASN	0	0.049	0.031	39.495	-0.212	-0.212	0.000	0.000	0.000	0.000
169	X	271	SER	0	-0.008	-0.044	41.573	-0.145	-0.145	0.000	0.000	0.000	0.000
170	X	272	LYS	1	0.916	0.962	40.133	-7.940	-7.940	0.000	0.000	0.000	0.000
171	X	273	ILE	0	0.061	0.046	40.988	-0.121	-0.121	0.000	0.000	0.000	0.000
172	X	274	LEU	0	-0.014	0.018	44.006	-0.164	-0.164	0.000	0.000	0.000	0.000
173	X	275	ASP	-1	-0.914	-0.980	47.107	6.278	6.278	0.000	0.000	0.000	0.000
174	X	276	GLY	0	-0.014	-0.001	46.754	-0.120	-0.120	0.000	0.000	0.000	0.000
175	X	277	THR	0	-0.025	-0.024	46.251	-0.132	-0.132	0.000	0.000	0.000	0.000
176	X	278	LEU	0	-0.005	-0.013	49.033	-0.156	-0.156	0.000	0.000	0.000	0.000
177	X	279	GLY	0	-0.025	0.013	51.451	-0.161	-0.161	0.000	0.000	0.000	0.000
178	X	280	ILE	0	0.026	0.010	50.182	-0.118	-0.118	0.000	0.000	0.000	0.000
179	X	281	ASP	-1	-0.859	-0.932	53.859	5.521	5.521	0.000	0.000	0.000	0.000
180	X	282	PHE	0	0.067	0.007	50.243	-0.086	-0.086	0.000	0.000	0.000	0.000
181	X	283	LYS	1	0.975	0.999	55.602	-5.484	-5.484	0.000	0.000	0.000	0.000
182	X	284	SER	0	-0.029	-0.003	58.283	-0.088	-0.088	0.000	0.000	0.000	0.000
183	X	285	ILE	0	0.020	0.016	55.983	-0.094	-0.094	0.000	0.000	0.000	0.000
184	X	286	SER	0	-0.030	-0.014	57.949	-0.077	-0.077	0.000	0.000	0.000	0.000
185	X	287	LYS	1	0.870	0.935	59.856	-5.088	-5.088	0.000	0.000	0.000	0.000
186	X	288	GLY	0	-0.003	0.008	62.662	-0.099	-0.099	0.000	0.000	0.000	0.000
187	X	289	GLU	-1	-1.009	-1.036	63.830	4.815	4.815	0.000	0.000	0.000	0.000
188	X	290	LYS	1	0.877	0.956	60.097	-5.372	-5.372	0.000	0.000	0.000	0.000
189	X	291	LYS	1	0.875	0.952	60.984	-4.903	-4.903	0.000	0.000	0.000	0.000
190	X	292	VAL	0	0.030	0.003	55.744	-0.036	-0.036	0.000	0.000	0.000	0.000
191	X	293	MET	0	0.012	0.026	55.634	0.034	0.034	0.000	0.000	0.000	0.000
192	X	294	ILE	0	-0.032	-0.014	50.249	-0.020	-0.020	0.000	0.000	0.000	0.000
193	X	295	ALA	0	0.015	0.013	51.507	0.015	0.015	0.000	0.000	0.000	0.000
194	X	296	ALA	0	-0.026	-0.014	46.405	0.036	0.036	0.000	0.000	0.000	0.000
195	X	297	TYR	0	-0.004	-0.011	48.026	-0.028	-0.028	0.000	0.000	0.000	0.000
196	X	298	LYS	1	0.905	0.946	40.527	-7.571	-7.571	0.000	0.000	0.000	0.000
197	X	299	GLN	0	0.045	0.045	44.490	0.004	0.004	0.000	0.000	0.000	0.000
198	X	300	ILE	0	-0.006	-0.007	39.699	0.110	0.110	0.000	0.000	0.000	0.000
199	X	301	PHE	0	-0.014	-0.024	41.334	-0.143	-0.143	0.000	0.000	0.000	0.000
200	X	302	TYR	0	0.037	0.020	35.475	-0.134	-0.134	0.000	0.000	0.000	0.000
201	X	303	THR	0	-0.099	-0.049	35.038	0.137	0.137	0.000	0.000	0.000	0.000
202	X	304	VAL	0	0.026	0.013	29.628	-0.032	-0.032	0.000	0.000	0.000	0.000
203	X	305	SER	0	-0.039	-0.029	29.999	0.177	0.177	0.000	0.000	0.000	0.000
204	X	306	ALA	0	-0.002	-0.001	24.528	0.112	0.112	0.000	0.000	0.000	0.000
205	X	307	ASN	0	-0.024	-0.014	23.833	-0.342	-0.342	0.000	0.000	0.000	0.000
206	X	308	LEU	0	0.005	0.002	23.447	0.393	0.393	0.000	0.000	0.000	0.000
207	X	309	PRO	0	0.001	0.016	18.731	-0.010	-0.010	0.000	0.000	0.000	0.000
208	X	310	ASN	0	-0.019	-0.004	18.891	-1.148	-1.148	0.000	0.000	0.000	0.000
209	X	311	ASN	0	-0.012	-0.006	16.575	-0.874	-0.874	0.000	0.000	0.000	0.000
210	X	312	PRO	0	0.017	-0.001	16.131	0.392	0.392	0.000	0.000	0.000	0.000
211	X	313	ALA	0	-0.010	-0.022	11.679	0.311	0.311	0.000	0.000	0.000	0.000
212	X	314	ASP	-1	-0.836	-0.910	12.618	18.337	18.337	0.000	0.000	0.000	0.000
213	X	315	VAL	0	-0.012	0.000	14.968	-0.158	-0.158	0.000	0.000	0.000	0.000
214	X	316	PHE	0	-0.037	-0.030	10.606	-0.338	-0.338	0.000	0.000	0.000	0.000
215	X	317	ASP	-1	-0.795	-0.884	7.591	31.332	31.332	0.000	0.000	0.000	0.000
216	X	318	LYS	1	0.993	0.991	3.444	-36.176	-35.492	0.017	-0.267	-0.435	0.002
217	X	319	SER	0	-0.110	-0.070	3.591	3.592	3.668	0.005	-0.074	-0.007	0.000
218	X	320	VAL	0	-0.020	0.004	4.668	3.536	3.711	-0.001	-0.003	-0.170	0.000
219	X	321	THR	0	0.003	-0.007	5.164	-0.071	-0.045	-0.001	-0.004	-0.020	0.000
220	X	322	PHE	0	0.078	0.018	7.775	-3.332	-3.332	0.000	0.000	0.000	0.000
221	X	323	LYS	1	0.959	0.970	9.090	-32.356	-32.356	0.000	0.000	0.000	0.000
222	X	324	GLU	-1	-0.928	-0.961	8.181	32.949	32.949	0.000	0.000	0.000	0.000
223	X	325	LEU	0	0.043	0.023	11.515	-1.985	-1.985	0.000	0.000	0.000	0.000
224	X	326	GLN	0	-0.007	0.004	14.007	-0.203	-0.203	0.000	0.000	0.000	0.000
225	X	327	ARG	1	0.897	0.963	10.172	-26.711	-26.711	0.000	0.000	0.000	0.000
226	X	328	LYS	1	0.823	0.916	13.839	-20.637	-20.637	0.000	0.000	0.000	0.000
227	X	329	GLY	0	0.049	0.020	17.615	-0.690	-0.690	0.000	0.000	0.000	0.000
228	X	330	VAL	0	0.002	0.013	17.236	-0.575	-0.575	0.000	0.000	0.000	0.000
229	X	331	SER	0	-0.040	-0.035	19.007	0.465	0.465	0.000	0.000	0.000	0.000
230	X	332	ASN	0	0.081	0.030	21.187	0.140	0.140	0.000	0.000	0.000	0.000
231	X	333	GLU	-1	-0.913	-0.957	24.147	11.650	11.650	0.000	0.000	0.000	0.000
232	X	334	ALA	0	-0.043	-0.008	23.540	-0.479	-0.479	0.000	0.000	0.000	0.000
233	X	335	PRO	0	0.013	0.021	21.945	0.789	0.789	0.000	0.000	0.000	0.000
234	X	336	PRO	0	0.007	0.008	18.498	-0.311	-0.311	0.000	0.000	0.000	0.000
235	X	337	LEU	0	-0.026	-0.013	21.177	-0.398	-0.398	0.000	0.000	0.000	0.000
236	X	338	PHE	0	0.021	0.016	20.477	0.533	0.533	0.000	0.000	0.000	0.000
237	X	339	VAL	0	-0.001	0.014	23.097	-0.563	-0.563	0.000	0.000	0.000	0.000
238	X	340	SER	0	0.041	0.015	25.775	0.171	0.171	0.000	0.000	0.000	0.000
239	X	341	ASN	0	-0.007	-0.020	27.590	-0.258	-0.258	0.000	0.000	0.000	0.000
240	X	342	VAL	0	0.027	0.033	29.599	0.058	0.058	0.000	0.000	0.000	0.000
241	X	343	ALA	0	0.013	0.011	32.313	-0.118	-0.118	0.000	0.000	0.000	0.000
242	X	344	TYR	0	0.054	0.009	31.247	0.135	0.135	0.000	0.000	0.000	0.000
243	X	345	GLY	0	0.009	-0.006	37.683	-0.166	-0.166	0.000	0.000	0.000	0.000
244	X	346	ARG	1	0.925	0.994	41.323	-6.965	-6.965	0.000	0.000	0.000	0.000
245	X	347	THR	0	0.030	0.011	41.961	-0.026	-0.026	0.000	0.000	0.000	0.000
246	X	348	VAL	0	-0.012	0.001	44.863	-0.065	-0.065	0.000	0.000	0.000	0.000
247	X	349	PHE	0	-0.017	0.000	43.912	0.036	0.036	0.000	0.000	0.000	0.000
248	X	350	VAL	0	0.028	0.003	49.717	-0.095	-0.095	0.000	0.000	0.000	0.000
249	X	351	LYS	1	0.808	0.893	53.429	-5.701	-5.701	0.000	0.000	0.000	0.000
250	X	352	LEU	0	-0.022	-0.006	55.401	-0.094	-0.094	0.000	0.000	0.000	0.000
251	X	353	GLU	-1	-0.838	-0.907	58.569	5.496	5.496	0.000	0.000	0.000	0.000
252	X	354	THR	0	0.031	-0.002	60.708	-0.108	-0.108	0.000	0.000	0.000	0.000
253	X	355	SER	0	-0.009	-0.006	64.082	0.041	0.041	0.000	0.000	0.000	0.000
254	X	356	SER	0	-0.005	0.001	66.531	-0.084	-0.084	0.000	0.000	0.000	0.000
255	X	357	LYS	1	0.944	0.951	67.637	-4.658	-4.658	0.000	0.000	0.000	0.000
256	X	358	SER	0	-0.012	0.014	69.554	-0.025	-0.025	0.000	0.000	0.000	0.000
257	X	359	ASN	0	0.029	-0.006	68.033	0.128	0.128	0.000	0.000	0.000	0.000
258	X	360	ASP	-1	-0.908	-0.950	67.221	4.629	4.629	0.000	0.000	0.000	0.000
259	X	361	VAL	0	-0.048	-0.026	63.102	0.038	0.038	0.000	0.000	0.000	0.000
260	X	362	GLU	-1	-0.870	-0.933	58.924	5.448	5.448	0.000	0.000	0.000	0.000
261	X	363	ALA	0	0.016	0.005	61.595	0.058	0.058	0.000	0.000	0.000	0.000
262	X	364	ALA	0	-0.017	-0.014	63.800	0.008	0.008	0.000	0.000	0.000	0.000
263	X	365	PHE	0	-0.039	-0.043	59.812	0.005	0.005	0.000	0.000	0.000	0.000
264	X	366	SER	0	0.053	0.005	58.224	0.023	0.023	0.000	0.000	0.000	0.000
265	X	367	ALA	0	-0.042	-0.014	59.998	0.034	0.034	0.000	0.000	0.000	0.000
266	X	368	ALA	0	0.005	-0.009	61.640	-0.011	-0.011	0.000	0.000	0.000	0.000
267	X	369	LEU	0	-0.005	-0.012	55.232	0.006	0.006	0.000	0.000	0.000	0.000
268	X	370	LYS	1	0.920	0.984	58.326	-5.250	-5.250	0.000	0.000	0.000	0.000
269	X	371	GLY	0	0.021	-0.003	59.864	0.026	0.026	0.000	0.000	0.000	0.000
270	X	372	THR	0	0.039	-0.001	62.500	-0.009	-0.009	0.000	0.000	0.000	0.000
271	X	373	ASP	-1	-0.921	-0.940	65.451	4.641	4.641	0.000	0.000	0.000	0.000
272	X	374	VAL	0	-0.052	-0.018	64.783	-0.056	-0.056	0.000	0.000	0.000	0.000
273	X	375	LYS	1	0.830	0.891	67.233	-4.793	-4.793	0.000	0.000	0.000	0.000
274	X	376	THR	0	-0.037	-0.001	70.414	-0.091	-0.091	0.000	0.000	0.000	0.000
275	X	377	ASN	0	0.012	-0.020	70.370	-0.013	-0.013	0.000	0.000	0.000	0.000
276	X	378	GLY	0	0.041	0.031	72.435	0.006	0.006	0.000	0.000	0.000	0.000
277	X	379	LYS	1	0.999	0.994	72.147	-4.245	-4.245	0.000	0.000	0.000	0.000
278	X	380	TYR	0	0.012	0.003	67.357	0.060	0.060	0.000	0.000	0.000	0.000
279	X	381	SER	0	0.084	0.038	68.760	0.070	0.070	0.000	0.000	0.000	0.000
280	X	382	ASP	-1	-0.885	-0.927	70.681	4.314	4.314	0.000	0.000	0.000	0.000
281	X	383	ILE	0	-0.076	-0.025	66.537	0.013	0.013	0.000	0.000	0.000	0.000
282	X	384	LEU	0	-0.024	-0.005	64.103	0.051	0.051	0.000	0.000	0.000	0.000
283	X	385	GLU	-1	-0.872	-0.920	67.180	4.444	4.444	0.000	0.000	0.000	0.000
284	X	386	ASN	0	-0.160	-0.090	69.284	-0.028	-0.028	0.000	0.000	0.000	0.000
285	X	387	SER	0	-0.042	-0.028	63.750	0.068	0.068	0.000	0.000	0.000	0.000
286	X	388	SER	0	-0.044	-0.008	61.863	-0.044	-0.044	0.000	0.000	0.000	0.000
287	X	389	PHE	0	0.041	0.015	59.376	0.066	0.066	0.000	0.000	0.000	0.000
288	X	390	THR	0	-0.045	-0.024	54.149	-0.014	-0.014	0.000	0.000	0.000	0.000
289	X	391	ALA	0	0.042	0.027	53.574	0.033	0.033	0.000	0.000	0.000	0.000
290	X	392	VAL	0	-0.016	-0.019	47.960	-0.042	-0.042	0.000	0.000	0.000	0.000
291	X	393	VAL	0	-0.033	-0.010	47.212	0.038	0.038	0.000	0.000	0.000	0.000
292	X	394	LEU	0	-0.044	-0.020	42.306	-0.005	-0.005	0.000	0.000	0.000	0.000
293	X	395	GLY	0	0.061	0.003	43.468	-0.066	-0.066	0.000	0.000	0.000	0.000
294	X	396	GLY	0	-0.014	-0.014	39.425	0.104	0.104	0.000	0.000	0.000	0.000
295	X	397	ASP	-1	-0.767	-0.889	38.155	8.093	8.093	0.000	0.000	0.000	0.000
296	X	398	ALA	0	-0.066	-0.048	39.805	-0.206	-0.206	0.000	0.000	0.000	0.000
297	X	399	ALA	0	-0.061	-0.024	42.301	-0.214	-0.214	0.000	0.000	0.000	0.000
298	X	400	GLU	-1	-0.926	-0.953	42.118	7.372	7.372	0.000	0.000	0.000	0.000
299	X	401	HIS	0	-0.055	0.005	42.040	-0.198	-0.198	0.000	0.000	0.000	0.000
300	X	402	ASN	0	0.034	0.019	46.590	-0.150	-0.150	0.000	0.000	0.000	0.000
301	X	403	LYS	1	0.895	0.955	50.234	-5.975	-5.975	0.000	0.000	0.000	0.000
302	X	404	VAL	0	0.006	0.011	52.919	-0.089	-0.089	0.000	0.000	0.000	0.000
303	X	405	VAL	0	-0.013	-0.015	56.381	0.031	0.031	0.000	0.000	0.000	0.000
304	X	406	THR	0	0.017	0.012	59.121	-0.105	-0.105	0.000	0.000	0.000	0.000
305	X	407	LYS	1	0.880	0.925	62.175	-4.763	-4.763	0.000	0.000	0.000	0.000
306	X	408	ASP	-1	-0.799	-0.893	64.300	4.847	4.847	0.000	0.000	0.000	0.000
307	X	409	PHE	0	-0.002	-0.025	58.344	0.085	0.085	0.000	0.000	0.000	0.000
308	X	410	ASP	-1	-0.814	-0.895	61.272	4.976	4.976	0.000	0.000	0.000	0.000
309	X	411	VAL	0	-0.035	-0.017	59.468	0.074	0.074	0.000	0.000	0.000	0.000
310	X	412	ILE	0	-0.020	-0.008	56.278	0.103	0.103	0.000	0.000	0.000	0.000
311	X	413	ARG	1	0.869	0.942	56.696	-5.091	-5.091	0.000	0.000	0.000	0.000
312	X	414	ASN	0	0.017	0.002	57.085	0.080	0.080	0.000	0.000	0.000	0.000
313	X	415	VAL	0	0.019	0.037	52.815	0.086	0.086	0.000	0.000	0.000	0.000
314	X	416	ILE	0	-0.018	-0.001	52.192	0.127	0.127	0.000	0.000	0.000	0.000
315	X	417	LYS	1	0.963	0.974	52.129	-5.330	-5.330	0.000	0.000	0.000	0.000
316	X	418	ASP	-1	-0.957	-0.971	53.121	5.769	5.769	0.000	0.000	0.000	0.000
317	X	419	ASN	0	-0.075	-0.052	48.473	0.211	0.211	0.000	0.000	0.000	0.000
318	X	420	ALA	0	-0.002	-0.002	48.105	0.156	0.156	0.000	0.000	0.000	0.000
319	X	421	THR	0	-0.043	-0.021	48.676	-0.009	-0.009	0.000	0.000	0.000	0.000
320	X	422	PHE	0	0.037	0.027	40.929	0.027	0.027	0.000	0.000	0.000	0.000
321	X	423	SER	0	0.062	0.011	46.136	-0.085	-0.085	0.000	0.000	0.000	0.000
322	X	424	ARG	1	1.017	1.009	44.309	-6.355	-6.355	0.000	0.000	0.000	0.000
323	X	425	LYS	1	0.893	0.936	45.217	-6.010	-6.010	0.000	0.000	0.000	0.000
324	X	426	ASN	0	-0.043	-0.004	46.495	-0.084	-0.084	0.000	0.000	0.000	0.000
325	X	427	PRO	0	0.041	0.036	41.789	0.065	0.065	0.000	0.000	0.000	0.000
326	X	428	ALA	0	0.004	-0.005	39.308	-0.127	-0.127	0.000	0.000	0.000	0.000
327	X	429	TYR	0	0.020	0.007	37.784	0.044	0.044	0.000	0.000	0.000	0.000
328	X	430	PRO	0	0.060	0.027	33.686	-0.104	-0.104	0.000	0.000	0.000	0.000
329	X	431	ILE	0	-0.026	-0.013	35.836	-0.107	-0.107	0.000	0.000	0.000	0.000
330	X	432	SER	0	-0.069	-0.042	35.767	-0.083	-0.083	0.000	0.000	0.000	0.000
331	X	433	TYR	0	0.000	-0.001	28.628	-0.012	-0.012	0.000	0.000	0.000	0.000
332	X	434	THR	0	0.064	0.043	30.709	-0.177	-0.177	0.000	0.000	0.000	0.000
333	X	435	SER	0	-0.015	-0.020	26.923	0.374	0.374	0.000	0.000	0.000	0.000
334	X	436	VAL	0	-0.015	0.008	24.610	-0.405	-0.405	0.000	0.000	0.000	0.000
335	X	437	PHE	0	0.052	0.014	24.619	0.493	0.493	0.000	0.000	0.000	0.000
336	X	438	LEU	0	-0.011	0.002	16.921	-0.101	-0.101	0.000	0.000	0.000	0.000
337	X	439	LYS	1	0.867	0.930	20.480	-12.686	-12.686	0.000	0.000	0.000	0.000
338	X	440	ASN	0	-0.035	-0.017	21.478	-0.335	-0.335	0.000	0.000	0.000	0.000
339	X	441	ASN	0	0.044	0.001	23.209	-0.225	-0.225	0.000	0.000	0.000	0.000
340	X	442	LYS	1	0.941	1.003	25.703	-9.842	-9.842	0.000	0.000	0.000	0.000
341	X	443	ILE	0	-0.009	-0.016	28.567	0.188	0.188	0.000	0.000	0.000	0.000
342	X	444	ALA	0	-0.011	-0.010	28.762	-0.109	-0.109	0.000	0.000	0.000	0.000
343	X	445	GLY	0	-0.005	0.004	30.843	-0.175	-0.175	0.000	0.000	0.000	0.000
344	X	446	VAL	0	0.009	0.006	33.762	0.126	0.126	0.000	0.000	0.000	0.000
345	X	447	ASN	0	-0.038	-0.044	35.821	-0.263	-0.263	0.000	0.000	0.000	0.000
346	X	448	ASN	0	0.003	0.003	38.746	0.001	0.001	0.000	0.000	0.000	0.000
347	X	449	ARG	1	0.892	0.922	39.313	-7.969	-7.969	0.000	0.000	0.000	0.000
348	X	450	THR	0	-0.001	-0.002	44.087	0.059	0.059	0.000	0.000	0.000	0.000
349	X	451	GLU	-1	-0.825	-0.901	46.876	6.129	6.129	0.000	0.000	0.000	0.000
350	X	452	TYR	0	-0.022	-0.023	50.559	0.050	0.050	0.000	0.000	0.000	0.000
351	X	453	VAL	0	0.007	-0.010	52.948	-0.087	-0.087	0.000	0.000	0.000	0.000
352	X	454	GLU	-1	-0.846	-0.921	56.643	5.424	5.424	0.000	0.000	0.000	0.000
353	X	455	THR	0	-0.020	-0.009	58.383	-0.106	-0.106	0.000	0.000	0.000	0.000
354	X	456	THR	0	0.029	0.016	61.321	0.032	0.032	0.000	0.000	0.000	0.000
355	X	457	SER	0	-0.023	-0.021	64.259	-0.071	-0.071	0.000	0.000	0.000	0.000
356	X	458	THR	0	0.011	0.023	67.367	-0.006	-0.006	0.000	0.000	0.000	0.000
357	X	459	GLU	-1	-0.860	-0.931	70.927	4.381	4.381	0.000	0.000	0.000	0.000
358	X	460	TYR	0	-0.014	0.003	74.088	-0.013	-0.013	0.000	0.000	0.000	0.000
359	X	461	THR	0	-0.023	-0.027	77.782	0.013	0.013	0.000	0.000	0.000	0.000
360	X	462	SER	0	-0.017	0.008	80.846	-0.036	-0.036	0.000	0.000	0.000	0.000
361	X	463	GLY	0	0.056	0.022	84.107	0.009	0.009	0.000	0.000	0.000	0.000
362	X	464	LYS	1	0.929	0.971	87.390	-3.612	-3.612	0.000	0.000	0.000	0.000
363	X	465	ILE	0	0.032	0.023	91.189	0.002	0.002	0.000	0.000	0.000	0.000
364	X	466	ASN	0	-0.053	-0.052	93.762	-0.035	-0.035	0.000	0.000	0.000	0.000
365	X	467	LEU	0	-0.024	-0.009	96.829	-0.005	-0.005	0.000	0.000	0.000	0.000
366	X	468	SER	0	0.029	0.000	99.914	-0.029	-0.029	0.000	0.000	0.000	0.000
367	X	469	HIS	0	-0.037	0.003	102.843	0.013	0.013	0.000	0.000	0.000	0.000
368	X	470	GLN	0	0.036	0.002	105.470	-0.030	-0.030	0.000	0.000	0.000	0.000
369	X	471	GLY	0	-0.001	0.003	108.878	-0.017	-0.017	0.000	0.000	0.000	0.000
370	X	472	ALA	0	-0.035	-0.001	110.244	-0.010	-0.010	0.000	0.000	0.000	0.000
371	X	473	TYR	0	-0.012	-0.023	107.643	-0.009	-0.009	0.000	0.000	0.000	0.000
372	X	474	VAL	0	0.006	0.004	110.971	0.015	0.015	0.000	0.000	0.000	0.000
373	X	475	ALA	0	0.018	0.009	106.351	0.007	0.007	0.000	0.000	0.000	0.000
374	X	476	GLN	0	0.024	0.022	105.343	0.012	0.012	0.000	0.000	0.000	0.000
375	X	477	TYR	0	0.074	0.019	100.056	0.002	0.002	0.000	0.000	0.000	0.000
376	X	478	GLU	-1	-0.940	-0.972	97.355	3.327	3.327	0.000	0.000	0.000	0.000
377	X	479	ILE	0	-0.014	-0.013	94.125	0.025	0.025	0.000	0.000	0.000	0.000
378	X	480	LEU	0	-0.054	-0.034	92.194	0.007	0.007	0.000	0.000	0.000	0.000
379	X	481	TRP	0	0.001	0.001	87.089	0.001	0.001	0.000	0.000	0.000	0.000
380	X	482	ASP	-1	-0.848	-0.915	84.453	3.764	3.764	0.000	0.000	0.000	0.000
381	X	483	GLU	-1	-0.921	-0.976	83.683	3.804	3.804	0.000	0.000	0.000	0.000
382	X	484	ILE	0	-0.029	-0.010	77.400	0.011	0.011	0.000	0.000	0.000	0.000
383	X	485	ASN	0	-0.022	-0.033	77.660	0.038	0.038	0.000	0.000	0.000	0.000
384	X	486	TYR	0	-0.028	-0.027	72.893	0.009	0.009	0.000	0.000	0.000	0.000
385	X	487	ASP	-1	-0.938	-0.893	72.457	4.329	4.329	0.000	0.000	0.000	0.000
386	X	488	ASP	-1	-0.794	-0.929	71.014	4.524	4.524	0.000	0.000	0.000	0.000
387	X	489	LYS	1	0.902	0.924	67.512	-4.661	-4.661	0.000	0.000	0.000	0.000
388	X	490	GLY	0	-0.007	-0.006	69.107	0.036	0.036	0.000	0.000	0.000	0.000
389	X	491	LYS	1	0.884	0.951	70.219	-4.599	-4.599	0.000	0.000	0.000	0.000
390	X	492	GLU	-1	-0.856	-0.943	73.355	4.195	4.195	0.000	0.000	0.000	0.000
391	X	493	VAL	0	0.020	0.027	75.940	-0.042	-0.042	0.000	0.000	0.000	0.000
392	X	494	ILE	0	-0.029	-0.024	79.148	-0.013	-0.013	0.000	0.000	0.000	0.000
393	X	495	THR	0	-0.018	0.008	82.277	-0.043	-0.043	0.000	0.000	0.000	0.000
394	X	496	LYS	1	0.966	0.983	85.478	-3.681	-3.681	0.000	0.000	0.000	0.000
395	X	497	ARG	1	0.900	0.962	88.290	-3.655	-3.655	0.000	0.000	0.000	0.000
396	X	498	ARG	1	0.942	0.962	90.723	-3.439	-3.439	0.000	0.000	0.000	0.000
397	X	499	TRP	0	0.051	0.032	94.335	0.000	0.000	0.000	0.000	0.000	0.000
398	X	500	ASP	-1	-0.881	-0.950	96.694	3.266	3.266	0.000	0.000	0.000	0.000
399	X	501	ASN	0	-0.038	-0.014	99.227	-0.063	-0.063	0.000	0.000	0.000	0.000
400	X	502	ASN	0	0.021	0.015	96.783	-0.024	-0.024	0.000	0.000	0.000	0.000
401	X	503	TRP	0	-0.021	-0.027	100.613	-0.030	-0.030	0.000	0.000	0.000	0.000
402	X	504	TYR	0	-0.034	-0.001	104.403	-0.041	-0.041	0.000	0.000	0.000	0.000
403	X	505	SER	0	-0.019	-0.021	106.505	0.023	0.023	0.000	0.000	0.000	0.000
404	X	506	LYS	1	0.863	0.962	105.286	-3.096	-3.096	0.000	0.000	0.000	0.000
405	X	507	THR	0	0.035	-0.011	109.019	0.001	0.001	0.000	0.000	0.000	0.000
406	X	508	SER	0	-0.064	0.036	110.270	0.016	0.016	0.000	0.000	0.000	0.000
407	X	509	PRO	0	0.024	-0.010	109.677	-0.028	-0.028	0.000	0.000	0.000	0.000
408	X	510	PHE	0	0.068	0.015	103.318	-0.002	-0.002	0.000	0.000	0.000	0.000
409	X	511	SER	0	-0.014	-0.013	102.682	0.021	0.021	0.000	0.000	0.000	0.000
410	X	512	THR	0	-0.045	-0.020	99.112	-0.013	-0.013	0.000	0.000	0.000	0.000
411	X	513	VAL	0	0.014	0.015	94.574	0.016	0.016	0.000	0.000	0.000	0.000
412	X	514	ILE	0	-0.018	-0.012	93.442	0.000	0.000	0.000	0.000	0.000	0.000
413	X	515	PRO	0	-0.004	-0.003	90.976	0.033	0.033	0.000	0.000	0.000	0.000
414	X	516	LEU	0	0.005	0.015	87.367	0.004	0.004	0.000	0.000	0.000	0.000
415	X	517	GLY	0	0.072	0.024	84.915	0.027	0.027	0.000	0.000	0.000	0.000
416	X	518	ALA	0	0.022	-0.003	80.439	-0.003	-0.003	0.000	0.000	0.000	0.000
417	X	519	ASN	0	-0.102	-0.039	79.592	-0.001	-0.001	0.000	0.000	0.000	0.000
418	X	520	SER	0	0.009	-0.002	80.698	-0.019	-0.019	0.000	0.000	0.000	0.000
419	X	521	ARG	1	0.914	0.955	77.834	-4.067	-4.067	0.000	0.000	0.000	0.000
420	X	522	ASN	0	-0.014	-0.009	83.545	-0.052	-0.052	0.000	0.000	0.000	0.000
421	X	523	ILE	0	0.031	0.018	85.893	-0.040	-0.040	0.000	0.000	0.000	0.000
422	X	524	ARG	1	0.868	0.949	88.831	-3.628	-3.628	0.000	0.000	0.000	0.000
423	X	525	ILE	0	0.030	0.004	92.104	-0.018	-0.018	0.000	0.000	0.000	0.000
424	X	526	MET	0	-0.008	0.019	95.297	-0.019	-0.019	0.000	0.000	0.000	0.000
425	X	527	ALA	0	0.019	0.002	98.665	-0.011	-0.011	0.000	0.000	0.000	0.000
426	X	528	ARG	1	0.899	0.947	102.015	-3.065	-3.065	0.000	0.000	0.000	0.000
427	X	529	GLU	-1	-0.816	-0.921	105.299	2.941	2.941	0.000	0.000	0.000	0.000
428	X	530	CYS	0	-0.081	-0.038	108.914	-0.010	-0.010	0.000	0.000	0.000	0.000
429	X	531	THR	0	0.046	-0.004	111.719	-0.031	-0.031	0.000	0.000	0.000	0.000
430	X	532	GLY	0	0.004	0.003	114.122	-0.024	-0.024	0.000	0.000	0.000	0.000
431	X	533	LEU	0	-0.003	-0.003	115.774	-0.033	-0.033	0.000	0.000	0.000	0.000
432	X	534	ALA	0	-0.016	-0.016	115.876	0.025	0.025	0.000	0.000	0.000	0.000
433	X	535	TRP	0	-0.001	0.002	113.927	-0.002	-0.002	0.000	0.000	0.000	0.000
434	X	536	GLU	-1	-0.864	-0.937	108.929	3.002	3.002	0.000	0.000	0.000	0.000
435	X	537	TRP	0	-0.008	0.037	112.647	0.004	0.004	0.000	0.000	0.000	0.000
436	X	538	TRP	0	-0.014	-0.020	108.077	0.006	0.006	0.000	0.000	0.000	0.000
437	X	539	ARG	1	0.907	0.945	106.889	-2.944	-2.944	0.000	0.000	0.000	0.000
438	X	540	LYS	1	0.850	0.921	99.546	-3.253	-3.253	0.000	0.000	0.000	0.000
439	X	541	VAL	0	-0.006	0.001	103.498	-0.008	-0.008	0.000	0.000	0.000	0.000
440	X	542	ILE	0	-0.026	-0.022	97.626	0.021	0.021	0.000	0.000	0.000	0.000
441	X	543	ASP	-1	-0.885	-0.952	97.276	3.325	3.325	0.000	0.000	0.000	0.000
442	X	544	GLU	-1	-0.848	-0.921	91.696	3.578	3.578	0.000	0.000	0.000	0.000
443	X	545	ARG	1	0.841	0.936	89.236	-3.578	-3.578	0.000	0.000	0.000	0.000
444	X	546	ASP	-1	-0.953	-0.998	85.600	3.828	3.828	0.000	0.000	0.000	0.000
445	X	547	VAL	0	0.011	0.025	87.539	0.024	0.024	0.000	0.000	0.000	0.000
446	X	548	LYS	1	0.955	0.981	83.561	-3.777	-3.777	0.000	0.000	0.000	0.000
447	X	549	LEU	0	0.026	0.005	82.231	-0.044	-0.044	0.000	0.000	0.000	0.000
448	X	550	SER	0	-0.059	-0.024	84.210	0.049	0.049	0.000	0.000	0.000	0.000
449	X	551	LYS	1	0.981	0.978	82.689	-3.898	-3.898	0.000	0.000	0.000	0.000
450	X	552	GLU	-1	-0.951	-0.974	87.046	3.489	3.489	0.000	0.000	0.000	0.000
451	X	553	ILE	0	-0.026	-0.010	88.567	0.014	0.014	0.000	0.000	0.000	0.000
452	X	554	ASN	0	0.047	0.041	92.137	-0.021	-0.021	0.000	0.000	0.000	0.000
453	X	555	VAL	0	0.012	0.018	95.640	-0.007	-0.007	0.000	0.000	0.000	0.000
454	X	556	ASN	0	0.052	0.024	97.886	-0.013	-0.013	0.000	0.000	0.000	0.000
455	X	557	ILE	0	-0.008	0.003	101.194	0.011	0.011	0.000	0.000	0.000	0.000
456	X	558	SER	0	-0.008	-0.009	104.228	-0.025	-0.025	0.000	0.000	0.000	0.000
457	X	559	GLY	0	0.099	0.061	107.675	0.012	0.012	0.000	0.000	0.000	0.000
458	X	560	SER	0	-0.014	-0.028	110.388	-0.008	-0.008	0.000	0.000	0.000	0.000
459	X	561	THR	0	0.051	0.019	112.012	0.016	0.016	0.000	0.000	0.000	0.000
460	X	562	LEU	0	-0.002	0.023	112.556	0.019	0.019	0.000	0.000	0.000	0.000
461	X	563	SER	0	-0.034	-0.028	110.764	0.012	0.012	0.000	0.000	0.000	0.000
462	X	564	PRO	0	-0.033	0.039	107.528	0.003	0.003	0.000	0.000	0.000	0.000
463	X	565	TYR	0	-0.002	-0.037	104.642	0.007	0.007	0.000	0.000	0.000	0.000
464	X	566	GLY	0	0.039	0.006	102.448	-0.012	-0.012	0.000	0.000	0.000	0.000
465	X	567	SER	0	-0.080	-0.035	98.209	0.019	0.019	0.000	0.000	0.000	0.000
466	X	568	ILE	0	0.043	0.029	92.915	-0.008	-0.008	0.000	0.000	0.000	0.000
467	X	569	THR	0	-0.027	-0.007	93.206	0.022	0.022	0.000	0.000	0.000	0.000
468	X	570	TYR	0	0.025	-0.007	88.707	0.009	0.009	0.000	0.000	0.000	0.000
469	X	571	LYS	1	0.975	1.005	88.256	-3.421	-3.421	0.000	0.000	0.000	0.000

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