FMO DATABASE

FMODB ID: GN921

Calculation Name: 4HM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WYA6

Base Structure: X-ray

Registration Date: 2023-06-20

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	514
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9847385.96548
FMO2-HF: Nuclear repulsion	9636423.674792
FMO2-HF: Total energy	-210962.290688
FMO2-MP2: Total energy	-211566.976125

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLU)

Summations of interaction energy for fragment #1(A:50: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.
211.437	215.616	7.444	-5.279	-6.343	0.059

Interaction energy analysis for fragmet #1(A:50:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.902 / q_NPA : -0.965

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	52	ALA	0	0.008	0.021	2.093	-22.291	-18.700	7.398	-5.111	-5.878	0.056
4	A	53	ASP	-1	-0.872	-0.918	3.834	23.755	24.343	0.046	-0.168	-0.465	0.003
5	A	54	ASP	-1	-0.819	-0.903	6.640	22.265	22.265	0.000	0.000	0.000	0.000
6	A	55	ASP	-1	-0.869	-0.931	7.679	36.356	36.356	0.000	0.000	0.000	0.000
7	A	56	LYS	1	0.862	0.921	6.327	-44.799	-44.799	0.000	0.000	0.000	0.000
8	A	57	LYS	1	0.854	0.921	10.704	-28.789	-28.789	0.000	0.000	0.000	0.000
9	A	58	ARG	1	0.805	0.882	9.888	-29.037	-29.037	0.000	0.000	0.000	0.000
10	A	59	LEU	0	0.027	0.013	13.395	-1.241	-1.241	0.000	0.000	0.000	0.000
11	A	60	LEU	0	0.010	0.010	15.220	-1.096	-1.096	0.000	0.000	0.000	0.000
12	A	61	GLN	0	-0.049	-0.023	17.220	-0.475	-0.475	0.000	0.000	0.000	0.000
13	A	62	ILE	0	-0.046	-0.013	16.112	-0.777	-0.777	0.000	0.000	0.000	0.000
14	A	63	ILE	0	0.010	-0.006	18.965	-0.575	-0.575	0.000	0.000	0.000	0.000
15	A	64	ASP	-1	-0.955	-0.965	21.081	14.358	14.358	0.000	0.000	0.000	0.000
16	A	65	ARG	1	0.776	0.901	22.174	-13.888	-13.888	0.000	0.000	0.000	0.000
17	A	66	ASP	-1	-0.921	-0.962	24.495	11.340	11.340	0.000	0.000	0.000	0.000
18	A	67	GLY	0	0.002	-0.002	27.798	0.342	0.342	0.000	0.000	0.000	0.000
19	A	68	GLU	-1	-1.018	-1.010	30.359	10.452	10.452	0.000	0.000	0.000	0.000
20	A	69	GLU	-1	-0.970	-0.983	33.586	8.143	8.143	0.000	0.000	0.000	0.000
21	A	70	GLU	-1	-1.056	-1.029	37.277	8.212	8.212	0.000	0.000	0.000	0.000
22	A	71	GLU	-1	-0.920	-0.949	40.504	7.213	7.213	0.000	0.000	0.000	0.000
23	A	72	GLU	-1	-0.977	-0.996	38.660	8.593	8.593	0.000	0.000	0.000	0.000
24	A	73	GLU	-1	-0.868	-0.960	40.783	7.356	7.356	0.000	0.000	0.000	0.000
25	A	74	GLU	-1	-1.019	-0.988	43.163	6.932	6.932	0.000	0.000	0.000	0.000
26	A	75	GLU	-1	-0.973	-1.001	45.106	6.208	6.208	0.000	0.000	0.000	0.000
27	A	76	PRO	0	-0.083	-0.021	46.193	0.119	0.119	0.000	0.000	0.000	0.000
28	A	77	LEU	0	0.019	0.006	42.729	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	78	ASP	-1	-0.745	-0.827	45.664	6.978	6.978	0.000	0.000	0.000	0.000
30	A	79	GLU	-1	-0.804	-0.898	45.436	7.049	7.049	0.000	0.000	0.000	0.000
31	A	80	SER	0	-0.128	-0.097	43.912	0.219	0.219	0.000	0.000	0.000	0.000
32	A	81	SER	0	0.004	-0.024	41.573	0.296	0.296	0.000	0.000	0.000	0.000
33	A	82	VAL	0	0.072	0.041	40.489	0.273	0.273	0.000	0.000	0.000	0.000
34	A	83	LYS	1	0.775	0.875	40.208	-6.857	-6.857	0.000	0.000	0.000	0.000
35	A	84	LYS	1	0.913	0.955	36.577	-8.335	-8.335	0.000	0.000	0.000	0.000
36	A	85	MET	0	0.055	0.060	36.038	0.395	0.395	0.000	0.000	0.000	0.000
37	A	86	ILE	0	0.080	0.040	35.345	0.343	0.343	0.000	0.000	0.000	0.000
38	A	87	LEU	0	-0.081	-0.042	34.401	0.301	0.301	0.000	0.000	0.000	0.000
39	A	88	THR	0	-0.083	-0.069	30.807	0.461	0.461	0.000	0.000	0.000	0.000
40	A	89	PHE	0	0.068	0.044	30.800	0.485	0.485	0.000	0.000	0.000	0.000
41	A	90	GLU	-1	-0.788	-0.882	30.953	9.838	9.838	0.000	0.000	0.000	0.000
42	A	91	LYS	1	0.838	0.928	27.977	-9.958	-9.958	0.000	0.000	0.000	0.000
43	A	92	ARG	1	0.808	0.890	26.561	-10.564	-10.564	0.000	0.000	0.000	0.000
44	A	93	SER	0	0.052	0.035	26.128	0.678	0.678	0.000	0.000	0.000	0.000
45	A	94	TYR	0	-0.015	-0.013	25.980	0.341	0.341	0.000	0.000	0.000	0.000
46	A	95	LYS	1	0.771	0.876	20.238	-14.538	-14.538	0.000	0.000	0.000	0.000
47	A	96	ASN	0	0.055	0.016	22.070	0.464	0.464	0.000	0.000	0.000	0.000
48	A	97	GLN	0	0.028	0.019	22.228	0.595	0.595	0.000	0.000	0.000	0.000
49	A	98	GLU	-1	-0.822	-0.891	20.367	15.776	15.776	0.000	0.000	0.000	0.000
50	A	99	LEU	0	-0.065	-0.042	16.685	0.745	0.745	0.000	0.000	0.000	0.000
51	A	100	ARG	1	0.806	0.886	18.023	-13.172	-13.172	0.000	0.000	0.000	0.000
52	A	101	ILE	0	-0.026	-0.012	19.831	0.303	0.303	0.000	0.000	0.000	0.000
53	A	102	LYS	1	0.745	0.875	15.908	-17.199	-17.199	0.000	0.000	0.000	0.000
54	A	103	PHE	0	-0.056	-0.038	12.375	1.681	1.681	0.000	0.000	0.000	0.000
55	A	104	PRO	0	0.048	0.042	15.564	0.400	0.400	0.000	0.000	0.000	0.000
56	A	105	ASP	-1	-0.950	-0.982	14.694	18.544	18.544	0.000	0.000	0.000	0.000
57	A	106	ASN	0	-0.142	-0.077	10.256	0.538	0.538	0.000	0.000	0.000	0.000
58	A	107	PRO	0	0.106	0.044	13.609	0.112	0.112	0.000	0.000	0.000	0.000
59	A	108	GLU	-1	-0.845	-0.927	10.411	28.371	28.371	0.000	0.000	0.000	0.000
60	A	109	LYS	1	0.808	0.898	7.847	-35.324	-35.324	0.000	0.000	0.000	0.000
61	A	110	PHE	0	0.021	0.012	13.635	-0.927	-0.927	0.000	0.000	0.000	0.000
62	A	111	MET	0	0.026	0.035	16.097	-1.109	-1.109	0.000	0.000	0.000	0.000
63	A	112	GLU	-1	-0.904	-0.949	16.730	17.493	17.493	0.000	0.000	0.000	0.000
64	A	113	SER	0	-0.059	-0.051	19.692	-0.877	-0.877	0.000	0.000	0.000	0.000
65	A	114	GLU	-1	-0.750	-0.866	21.402	13.513	13.513	0.000	0.000	0.000	0.000
66	A	115	LEU	0	0.023	0.021	22.605	-0.414	-0.414	0.000	0.000	0.000	0.000
67	A	116	ASP	-1	-0.799	-0.892	23.886	12.101	12.101	0.000	0.000	0.000	0.000
68	A	117	LEU	0	-0.062	-0.027	25.484	-0.494	-0.494	0.000	0.000	0.000	0.000
69	A	118	ASN	0	-0.017	-0.016	27.077	-0.737	-0.737	0.000	0.000	0.000	0.000
70	A	119	ASP	-1	-0.855	-0.924	28.207	10.989	10.989	0.000	0.000	0.000	0.000
71	A	120	ILE	0	-0.089	-0.037	29.940	-0.335	-0.335	0.000	0.000	0.000	0.000
72	A	121	ILE	0	-0.021	-0.011	30.817	-0.321	-0.321	0.000	0.000	0.000	0.000
73	A	122	GLN	0	0.007	-0.002	32.411	-0.528	-0.528	0.000	0.000	0.000	0.000
74	A	123	GLU	-1	-0.907	-0.952	33.228	9.374	9.374	0.000	0.000	0.000	0.000
75	A	124	MET	0	-0.039	-0.049	35.897	-0.196	-0.196	0.000	0.000	0.000	0.000
76	A	125	HIS	0	-0.038	-0.025	37.759	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	126	VAL	0	0.019	0.023	40.164	-0.220	-0.220	0.000	0.000	0.000	0.000
78	A	127	VAL	0	-0.051	-0.034	40.911	-0.197	-0.197	0.000	0.000	0.000	0.000
79	A	128	ALA	0	0.018	0.014	43.553	-0.153	-0.153	0.000	0.000	0.000	0.000
80	A	129	THR	0	-0.037	-0.021	45.873	-0.207	-0.207	0.000	0.000	0.000	0.000
81	A	130	MET	0	-0.044	-0.014	47.713	-0.168	-0.168	0.000	0.000	0.000	0.000
82	A	131	PRO	0	0.105	0.051	48.925	0.066	0.066	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.883	-0.908	50.152	6.069	6.069	0.000	0.000	0.000	0.000
84	A	133	LEU	0	-0.074	-0.044	46.719	0.001	0.001	0.000	0.000	0.000	0.000
85	A	134	TYR	0	0.004	-0.007	46.245	0.212	0.212	0.000	0.000	0.000	0.000
86	A	135	HIS	0	-0.033	-0.017	46.444	0.151	0.151	0.000	0.000	0.000	0.000
87	A	136	LEU	0	-0.009	-0.004	43.933	0.131	0.131	0.000	0.000	0.000	0.000
88	A	137	LEU	0	0.013	0.007	40.874	0.215	0.215	0.000	0.000	0.000	0.000
89	A	138	VAL	0	0.003	0.018	42.119	0.185	0.185	0.000	0.000	0.000	0.000
90	A	139	GLU	-1	-0.930	-0.973	43.804	6.889	6.889	0.000	0.000	0.000	0.000
91	A	140	LEU	0	-0.105	-0.059	40.169	0.115	0.115	0.000	0.000	0.000	0.000
92	A	141	ASN	0	-0.069	-0.047	39.007	0.308	0.308	0.000	0.000	0.000	0.000
93	A	142	ALA	0	0.085	0.058	37.496	0.134	0.134	0.000	0.000	0.000	0.000
94	A	143	VAL	0	0.051	0.028	38.198	0.171	0.171	0.000	0.000	0.000	0.000
95	A	144	GLN	0	-0.053	-0.028	37.885	0.085	0.085	0.000	0.000	0.000	0.000
96	A	145	SER	0	-0.072	-0.071	34.109	0.117	0.117	0.000	0.000	0.000	0.000
97	A	146	LEU	0	0.007	0.000	34.644	0.298	0.298	0.000	0.000	0.000	0.000
98	A	147	LEU	0	0.005	0.009	36.264	0.094	0.094	0.000	0.000	0.000	0.000
99	A	148	GLY	0	-0.032	-0.013	34.636	0.060	0.060	0.000	0.000	0.000	0.000
100	A	149	LEU	0	-0.059	-0.032	29.824	0.294	0.294	0.000	0.000	0.000	0.000
101	A	150	LEU	0	0.019	0.021	32.689	0.197	0.197	0.000	0.000	0.000	0.000
102	A	151	GLY	0	-0.025	-0.013	33.366	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	152	HIS	0	-0.058	-0.024	25.075	0.135	0.135	0.000	0.000	0.000	0.000
104	A	153	ASP	-1	-0.870	-0.927	24.499	12.865	12.865	0.000	0.000	0.000	0.000
105	A	154	ASN	0	-0.134	-0.072	24.527	-0.237	-0.237	0.000	0.000	0.000	0.000
106	A	155	THR	0	0.020	-0.015	27.064	-0.326	-0.326	0.000	0.000	0.000	0.000
107	A	156	ASP	-1	-0.824	-0.912	26.274	11.753	11.753	0.000	0.000	0.000	0.000
108	A	157	VAL	0	-0.052	-0.022	26.936	-0.235	-0.235	0.000	0.000	0.000	0.000
109	A	158	SER	0	-0.012	0.013	30.000	-0.268	-0.268	0.000	0.000	0.000	0.000
110	A	159	ILE	0	-0.016	-0.012	32.917	-0.382	-0.382	0.000	0.000	0.000	0.000
111	A	160	ALA	0	0.029	0.025	32.393	-0.272	-0.272	0.000	0.000	0.000	0.000
112	A	161	VAL	0	-0.013	-0.014	33.505	-0.235	-0.235	0.000	0.000	0.000	0.000
113	A	162	VAL	0	-0.045	-0.019	36.060	-0.273	-0.273	0.000	0.000	0.000	0.000
114	A	163	ASP	-1	-0.838	-0.917	37.750	7.949	7.949	0.000	0.000	0.000	0.000
115	A	164	LEU	0	0.030	0.027	37.146	-0.210	-0.210	0.000	0.000	0.000	0.000
116	A	165	LEU	0	-0.029	-0.022	39.665	-0.217	-0.217	0.000	0.000	0.000	0.000
117	A	166	GLN	0	-0.081	-0.039	41.988	-0.395	-0.395	0.000	0.000	0.000	0.000
118	A	167	GLU	-1	-0.824	-0.886	42.466	7.402	7.402	0.000	0.000	0.000	0.000
119	A	168	LEU	0	-0.060	-0.039	41.459	-0.166	-0.166	0.000	0.000	0.000	0.000
120	A	169	THR	0	-0.062	-0.056	45.241	-0.181	-0.181	0.000	0.000	0.000	0.000
121	A	170	ASP	-1	-0.797	-0.871	47.870	6.274	6.274	0.000	0.000	0.000	0.000
122	A	171	ILE	0	0.001	0.007	49.744	-0.064	-0.064	0.000	0.000	0.000	0.000
123	A	172	ASP	-1	-0.951	-0.981	53.422	5.704	5.704	0.000	0.000	0.000	0.000
124	A	173	THR	0	-0.044	-0.047	48.854	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	174	LEU	0	-0.092	-0.044	49.893	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	175	HIS	0	-0.049	-0.027	53.139	-0.097	-0.097	0.000	0.000	0.000	0.000
127	A	176	GLU	-1	-1.008	-0.985	53.311	5.940	5.940	0.000	0.000	0.000	0.000
128	A	177	SER	0	-0.094	-0.077	53.829	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	178	GLU	-1	-0.949	-0.968	54.862	5.415	5.415	0.000	0.000	0.000	0.000
130	A	179	GLU	-1	-0.964	-0.983	55.100	5.768	5.768	0.000	0.000	0.000	0.000
131	A	180	GLY	0	0.003	-0.001	51.910	0.090	0.090	0.000	0.000	0.000	0.000
132	A	181	ALA	0	0.031	0.016	50.881	0.162	0.162	0.000	0.000	0.000	0.000
133	A	182	GLU	-1	-0.889	-0.928	51.764	5.789	5.789	0.000	0.000	0.000	0.000
134	A	183	VAL	0	-0.036	-0.019	49.567	0.102	0.102	0.000	0.000	0.000	0.000
135	A	184	LEU	0	0.005	0.007	44.882	0.157	0.157	0.000	0.000	0.000	0.000
136	A	185	ILE	0	0.010	-0.002	47.913	0.143	0.143	0.000	0.000	0.000	0.000
137	A	186	ASP	-1	-0.800	-0.881	49.822	6.120	6.120	0.000	0.000	0.000	0.000
138	A	187	ALA	0	-0.008	-0.006	45.892	0.079	0.079	0.000	0.000	0.000	0.000
139	A	188	LEU	0	-0.023	-0.016	43.734	0.199	0.199	0.000	0.000	0.000	0.000
140	A	189	VAL	0	-0.015	-0.008	46.128	0.112	0.112	0.000	0.000	0.000	0.000
141	A	190	ASP	-1	-0.922	-0.956	47.944	6.541	6.541	0.000	0.000	0.000	0.000
142	A	191	GLY	0	-0.057	-0.029	43.997	0.092	0.092	0.000	0.000	0.000	0.000
143	A	192	GLN	0	-0.135	-0.076	43.146	0.138	0.138	0.000	0.000	0.000	0.000
144	A	193	VAL	0	0.076	0.034	42.748	0.145	0.145	0.000	0.000	0.000	0.000
145	A	194	VAL	0	0.014	0.017	43.214	0.126	0.126	0.000	0.000	0.000	0.000
146	A	195	ALA	0	0.003	0.001	43.804	0.084	0.084	0.000	0.000	0.000	0.000
147	A	196	LEU	0	-0.026	-0.005	38.389	0.170	0.170	0.000	0.000	0.000	0.000
148	A	197	LEU	0	0.046	0.030	39.195	0.247	0.247	0.000	0.000	0.000	0.000
149	A	198	VAL	0	-0.017	-0.014	40.591	0.095	0.095	0.000	0.000	0.000	0.000
150	A	199	GLN	0	-0.085	-0.045	36.953	0.129	0.129	0.000	0.000	0.000	0.000
151	A	200	ASN	0	0.030	0.019	35.711	0.485	0.485	0.000	0.000	0.000	0.000
152	A	201	LEU	0	0.021	0.011	36.587	0.180	0.180	0.000	0.000	0.000	0.000
153	A	202	GLU	-1	-0.889	-0.947	38.797	7.725	7.725	0.000	0.000	0.000	0.000
154	A	203	ARG	1	0.751	0.860	31.249	-9.948	-9.948	0.000	0.000	0.000	0.000
155	A	204	LEU	0	0.010	0.041	33.754	0.278	0.278	0.000	0.000	0.000	0.000
156	A	205	ASP	-1	-0.868	-0.905	33.879	8.946	8.946	0.000	0.000	0.000	0.000
157	A	206	GLU	-1	-0.756	-0.861	35.790	7.677	7.677	0.000	0.000	0.000	0.000
158	A	207	SER	0	-0.167	-0.108	35.504	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	208	VAL	0	-0.020	-0.008	31.719	0.036	0.036	0.000	0.000	0.000	0.000
160	A	209	LYS	1	0.771	0.859	34.628	-8.755	-8.755	0.000	0.000	0.000	0.000
161	A	210	GLU	-1	-0.760	-0.885	33.006	9.073	9.073	0.000	0.000	0.000	0.000
162	A	211	GLU	-1	-0.827	-0.893	32.163	10.011	10.011	0.000	0.000	0.000	0.000
163	A	212	ALA	0	-0.044	-0.023	35.907	-0.223	-0.223	0.000	0.000	0.000	0.000
164	A	213	ASP	-1	-0.802	-0.888	38.276	8.090	8.090	0.000	0.000	0.000	0.000
165	A	214	GLY	0	0.054	0.026	37.621	-0.140	-0.140	0.000	0.000	0.000	0.000
166	A	215	VAL	0	-0.049	-0.024	38.530	-0.157	-0.157	0.000	0.000	0.000	0.000
167	A	216	HIS	0	-0.073	-0.035	41.403	-0.248	-0.248	0.000	0.000	0.000	0.000
168	A	217	ASN	0	0.043	-0.003	40.697	-0.370	-0.370	0.000	0.000	0.000	0.000
169	A	218	THR	0	-0.030	-0.022	40.598	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	219	LEU	0	-0.102	-0.062	43.061	-0.159	-0.159	0.000	0.000	0.000	0.000
171	A	220	ALA	0	0.069	0.038	45.910	-0.145	-0.145	0.000	0.000	0.000	0.000
172	A	221	ILE	0	-0.008	0.021	42.091	-0.131	-0.131	0.000	0.000	0.000	0.000
173	A	222	VAL	0	-0.045	-0.034	46.721	-0.138	-0.138	0.000	0.000	0.000	0.000
174	A	223	GLU	-1	-0.883	-0.918	49.138	6.099	6.099	0.000	0.000	0.000	0.000
175	A	224	ASN	0	0.043	0.027	48.238	-0.259	-0.259	0.000	0.000	0.000	0.000
176	A	225	MET	0	-0.030	-0.027	48.067	-0.048	-0.048	0.000	0.000	0.000	0.000
177	A	226	ALA	0	-0.067	-0.029	51.743	-0.108	-0.108	0.000	0.000	0.000	0.000
178	A	227	GLU	-1	-0.943	-0.980	54.578	5.587	5.587	0.000	0.000	0.000	0.000
179	A	228	PHE	0	0.005	-0.006	53.978	-0.106	-0.106	0.000	0.000	0.000	0.000
180	A	229	ARG	1	0.743	0.837	54.431	-5.919	-5.919	0.000	0.000	0.000	0.000
181	A	230	PRO	0	0.018	0.013	56.023	0.054	0.054	0.000	0.000	0.000	0.000
182	A	231	GLU	-1	-0.904	-0.961	57.417	5.600	5.600	0.000	0.000	0.000	0.000
183	A	232	MET	0	0.018	0.030	51.244	0.053	0.053	0.000	0.000	0.000	0.000
184	A	233	CYS	0	-0.020	0.001	53.633	0.139	0.139	0.000	0.000	0.000	0.000
185	A	234	THR	0	-0.008	0.014	55.031	0.036	0.036	0.000	0.000	0.000	0.000
186	A	235	GLU	-1	-0.882	-0.942	52.182	6.172	6.172	0.000	0.000	0.000	0.000
187	A	236	GLY	0	0.065	0.022	49.813	0.135	0.135	0.000	0.000	0.000	0.000
188	A	237	ALA	0	-0.063	-0.026	49.876	0.128	0.128	0.000	0.000	0.000	0.000
189	A	238	GLN	0	-0.069	-0.062	51.348	0.131	0.131	0.000	0.000	0.000	0.000
190	A	239	GLN	0	0.002	0.008	47.025	0.196	0.196	0.000	0.000	0.000	0.000
191	A	240	GLY	0	-0.001	0.006	46.489	0.194	0.194	0.000	0.000	0.000	0.000
192	A	241	LEU	0	0.056	0.039	46.770	0.016	0.016	0.000	0.000	0.000	0.000
193	A	242	LEU	0	0.017	0.010	48.609	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	243	GLN	0	-0.002	-0.006	47.475	0.075	0.075	0.000	0.000	0.000	0.000
195	A	244	TRP	0	0.029	0.015	42.008	-0.108	-0.108	0.000	0.000	0.000	0.000
196	A	245	LEU	0	0.053	0.037	47.159	0.017	0.017	0.000	0.000	0.000	0.000
197	A	246	LEU	0	-0.030	-0.016	49.629	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	247	LYS	1	0.745	0.861	44.074	-7.386	-7.386	0.000	0.000	0.000	0.000
199	A	248	ARG	1	0.755	0.836	43.967	-7.310	-7.310	0.000	0.000	0.000	0.000
200	A	249	LEU	0	-0.002	0.002	47.411	-0.066	-0.066	0.000	0.000	0.000	0.000
201	A	250	LYS	1	0.841	0.920	50.460	-6.286	-6.286	0.000	0.000	0.000	0.000
202	A	251	ALA	0	0.026	0.019	45.714	0.003	0.003	0.000	0.000	0.000	0.000
203	A	252	LYS	1	0.806	0.901	47.096	-6.604	-6.604	0.000	0.000	0.000	0.000
204	A	253	MET	0	0.036	0.032	42.683	0.054	0.054	0.000	0.000	0.000	0.000
205	A	254	PRO	0	-0.047	-0.041	45.576	-0.177	-0.177	0.000	0.000	0.000	0.000
206	A	255	PHE	0	0.008	0.010	48.456	0.033	0.033	0.000	0.000	0.000	0.000
207	A	256	ASP	-1	-0.774	-0.873	46.260	7.118	7.118	0.000	0.000	0.000	0.000
208	A	257	ALA	0	0.052	0.011	47.115	-0.113	-0.113	0.000	0.000	0.000	0.000
209	A	258	ASN	0	0.093	0.049	42.893	-0.226	-0.226	0.000	0.000	0.000	0.000
210	A	259	LYS	1	0.826	0.928	47.112	-6.508	-6.508	0.000	0.000	0.000	0.000
211	A	260	LEU	0	-0.058	-0.039	49.479	-0.128	-0.128	0.000	0.000	0.000	0.000
212	A	261	TYR	0	0.038	0.018	47.581	-0.053	-0.053	0.000	0.000	0.000	0.000
213	A	262	CYS	0	-0.017	-0.009	48.043	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	263	SER	0	-0.129	-0.100	50.699	-0.139	-0.139	0.000	0.000	0.000	0.000
215	A	264	GLU	-1	-0.906	-0.952	53.758	5.872	5.872	0.000	0.000	0.000	0.000
216	A	265	VAL	0	0.109	0.052	50.365	-0.103	-0.103	0.000	0.000	0.000	0.000
217	A	266	LEU	0	-0.048	-0.024	53.453	-0.058	-0.058	0.000	0.000	0.000	0.000
218	A	267	ALA	0	-0.039	-0.035	54.928	-0.098	-0.098	0.000	0.000	0.000	0.000
219	A	268	ILE	0	0.047	0.032	55.113	-0.111	-0.111	0.000	0.000	0.000	0.000
220	A	269	LEU	0	0.006	0.013	52.128	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	270	LEU	0	-0.066	-0.039	56.713	-0.082	-0.082	0.000	0.000	0.000	0.000
222	A	271	GLN	0	0.003	0.012	60.003	-0.079	-0.079	0.000	0.000	0.000	0.000
223	A	272	ASP	-1	-0.883	-0.939	62.182	4.915	4.915	0.000	0.000	0.000	0.000
224	A	273	ASN	0	0.062	0.043	59.151	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	274	ASP	-1	-0.849	-0.948	61.895	4.990	4.990	0.000	0.000	0.000	0.000
226	A	275	GLU	-1	-0.900	-0.935	59.252	5.497	5.497	0.000	0.000	0.000	0.000
227	A	276	ASN	0	0.025	-0.022	56.312	0.083	0.083	0.000	0.000	0.000	0.000
228	A	277	ARG	1	0.694	0.826	59.077	-4.995	-4.995	0.000	0.000	0.000	0.000
229	A	278	GLU	-1	-0.767	-0.842	61.858	5.086	5.086	0.000	0.000	0.000	0.000
230	A	279	LEU	0	0.042	0.038	54.048	0.020	0.020	0.000	0.000	0.000	0.000
231	A	280	LEU	0	0.005	-0.003	56.820	0.080	0.080	0.000	0.000	0.000	0.000
232	A	281	GLY	0	-0.043	-0.036	57.893	0.024	0.024	0.000	0.000	0.000	0.000
233	A	282	GLU	-1	-0.998	-1.006	57.759	5.572	5.572	0.000	0.000	0.000	0.000
234	A	283	LEU	0	-0.037	-0.012	52.197	0.076	0.076	0.000	0.000	0.000	0.000
235	A	284	ASP	-1	-0.933	-0.981	54.899	5.923	5.923	0.000	0.000	0.000	0.000
236	A	285	GLY	0	0.078	0.030	56.445	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	286	ILE	0	-0.017	-0.013	57.296	-0.045	-0.045	0.000	0.000	0.000	0.000
238	A	287	ASP	-1	-0.868	-0.947	59.259	5.274	5.274	0.000	0.000	0.000	0.000
239	A	288	VAL	0	-0.053	-0.009	53.833	0.018	0.018	0.000	0.000	0.000	0.000
240	A	289	LEU	0	0.049	0.028	56.876	0.010	0.010	0.000	0.000	0.000	0.000
241	A	290	LEU	0	-0.040	-0.017	59.006	-0.062	-0.062	0.000	0.000	0.000	0.000
242	A	291	GLN	0	-0.020	-0.013	54.490	0.044	0.044	0.000	0.000	0.000	0.000
243	A	292	GLN	0	0.047	0.041	53.573	0.005	0.005	0.000	0.000	0.000	0.000
244	A	293	LEU	0	0.041	0.028	57.412	-0.042	-0.042	0.000	0.000	0.000	0.000
245	A	294	SER	0	-0.136	-0.080	60.068	-0.097	-0.097	0.000	0.000	0.000	0.000
246	A	295	VAL	0	0.016	0.019	56.726	-0.081	-0.081	0.000	0.000	0.000	0.000
247	A	296	PHE	0	0.059	0.033	57.410	-0.108	-0.108	0.000	0.000	0.000	0.000
248	A	297	LYS	1	0.852	0.935	62.089	-5.346	-5.346	0.000	0.000	0.000	0.000
249	A	298	ARG	1	0.812	0.873	64.864	-4.834	-4.834	0.000	0.000	0.000	0.000
250	A	299	HIS	0	-0.003	0.007	62.062	-0.107	-0.107	0.000	0.000	0.000	0.000
251	A	300	ASN	0	0.004	-0.008	64.106	-0.051	-0.051	0.000	0.000	0.000	0.000
252	A	301	PRO	0	0.045	0.019	59.502	0.010	0.010	0.000	0.000	0.000	0.000
253	A	302	SER	0	-0.083	-0.041	56.487	-0.094	-0.094	0.000	0.000	0.000	0.000
254	A	303	THR	0	-0.071	-0.054	54.652	-0.047	-0.047	0.000	0.000	0.000	0.000
255	A	304	ALA	0	-0.061	-0.028	57.931	-0.083	-0.083	0.000	0.000	0.000	0.000
256	A	305	GLU	-1	-0.680	-0.835	53.690	5.841	5.841	0.000	0.000	0.000	0.000
257	A	306	GLU	-1	-0.793	-0.873	55.243	5.817	5.817	0.000	0.000	0.000	0.000
258	A	307	GLN	0	-0.086	-0.072	56.612	-0.150	-0.150	0.000	0.000	0.000	0.000
259	A	308	GLU	-1	-0.922	-0.955	56.857	5.592	5.592	0.000	0.000	0.000	0.000
260	A	309	MET	0	0.052	0.049	54.115	0.008	0.008	0.000	0.000	0.000	0.000
261	A	310	MET	0	-0.097	-0.039	57.044	-0.081	-0.081	0.000	0.000	0.000	0.000
262	A	311	GLU	-1	-0.827	-0.906	60.135	4.921	4.921	0.000	0.000	0.000	0.000
263	A	312	ASN	0	0.122	0.083	56.762	-0.139	-0.139	0.000	0.000	0.000	0.000
264	A	313	LEU	0	-0.004	0.007	55.775	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	314	PHE	0	-0.042	-0.054	59.604	-0.087	-0.087	0.000	0.000	0.000	0.000
266	A	315	ASP	-1	-0.780	-0.863	62.650	4.954	4.954	0.000	0.000	0.000	0.000
267	A	316	SER	0	0.061	0.029	58.904	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	317	LEU	0	-0.031	-0.009	61.190	-0.049	-0.049	0.000	0.000	0.000	0.000
269	A	318	CYS	0	-0.083	-0.066	63.584	-0.093	-0.093	0.000	0.000	0.000	0.000
270	A	319	SER	0	0.036	0.027	63.233	-0.115	-0.115	0.000	0.000	0.000	0.000
271	A	320	CYS	0	0.002	0.010	61.802	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	321	LEU	0	-0.080	-0.041	64.458	-0.055	-0.055	0.000	0.000	0.000	0.000
273	A	322	MET	0	0.008	0.020	67.747	-0.124	-0.124	0.000	0.000	0.000	0.000
274	A	323	LEU	0	0.020	0.046	64.812	-0.091	-0.091	0.000	0.000	0.000	0.000
275	A	324	SER	0	-0.013	-0.039	68.446	0.001	0.001	0.000	0.000	0.000	0.000
276	A	325	SER	0	-0.031	-0.037	66.194	-0.070	-0.070	0.000	0.000	0.000	0.000
277	A	326	ASN	0	0.007	-0.012	63.486	0.054	0.054	0.000	0.000	0.000	0.000
278	A	327	ARG	1	0.729	0.860	66.644	-4.530	-4.530	0.000	0.000	0.000	0.000
279	A	328	GLU	-1	-0.811	-0.890	68.707	4.731	4.731	0.000	0.000	0.000	0.000
280	A	329	ARG	1	0.842	0.917	62.468	-5.244	-5.244	0.000	0.000	0.000	0.000
281	A	330	PHE	0	0.048	0.018	65.964	0.004	0.004	0.000	0.000	0.000	0.000
282	A	331	LEU	0	-0.078	-0.037	67.177	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	332	LYS	1	0.775	0.862	65.988	-4.861	-4.861	0.000	0.000	0.000	0.000
284	A	333	GLY	0	0.077	0.059	64.391	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	334	GLU	-1	-0.958	-0.975	65.080	4.757	4.757	0.000	0.000	0.000	0.000
286	A	335	GLY	0	0.093	0.049	66.941	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	336	LEU	0	-0.024	-0.013	67.751	-0.041	-0.041	0.000	0.000	0.000	0.000
288	A	337	GLN	0	-0.074	-0.074	69.780	-0.108	-0.108	0.000	0.000	0.000	0.000
289	A	338	LEU	0	0.010	0.022	64.115	-0.046	-0.046	0.000	0.000	0.000	0.000
290	A	339	MET	0	0.069	0.041	66.126	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	340	ASN	0	0.018	0.008	70.443	-0.083	-0.083	0.000	0.000	0.000	0.000
292	A	341	LEU	0	-0.040	-0.018	68.160	-0.053	-0.053	0.000	0.000	0.000	0.000
293	A	342	MET	0	0.063	0.040	64.711	-0.064	-0.064	0.000	0.000	0.000	0.000
294	A	343	LEU	0	0.005	0.020	70.508	-0.045	-0.045	0.000	0.000	0.000	0.000
295	A	344	ARG	1	0.772	0.886	73.983	-4.276	-4.276	0.000	0.000	0.000	0.000
296	A	345	GLU	-1	-0.799	-0.895	69.803	4.588	4.588	0.000	0.000	0.000	0.000
297	A	346	LYS	1	0.732	0.857	72.509	-4.258	-4.258	0.000	0.000	0.000	0.000
298	A	347	LYS	1	0.928	0.979	67.688	-4.770	-4.770	0.000	0.000	0.000	0.000
299	A	348	ILE	0	0.000	-0.009	65.875	-0.079	-0.079	0.000	0.000	0.000	0.000
300	A	349	SER	0	0.069	0.019	65.726	-0.073	-0.073	0.000	0.000	0.000	0.000
301	A	350	ARG	1	0.850	0.942	67.574	-4.397	-4.397	0.000	0.000	0.000	0.000
302	A	351	SER	0	-0.042	-0.049	70.382	-0.046	-0.046	0.000	0.000	0.000	0.000
303	A	352	SER	0	0.024	-0.014	67.054	-0.079	-0.079	0.000	0.000	0.000	0.000
304	A	353	ALA	0	0.012	0.005	69.275	0.006	0.006	0.000	0.000	0.000	0.000
305	A	354	LEU	0	-0.089	-0.045	70.285	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	355	LYS	1	0.836	0.908	66.535	-4.957	-4.957	0.000	0.000	0.000	0.000
307	A	356	VAL	0	0.081	0.033	67.157	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	357	LEU	0	-0.069	-0.042	70.210	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	358	ASP	-1	-0.820	-0.910	73.486	4.226	4.226	0.000	0.000	0.000	0.000
310	A	359	HIS	0	0.037	0.023	69.855	-0.062	-0.062	0.000	0.000	0.000	0.000
311	A	360	ALA	0	0.013	0.028	71.111	0.011	0.011	0.000	0.000	0.000	0.000
312	A	361	MET	0	-0.088	-0.064	72.564	-0.054	-0.054	0.000	0.000	0.000	0.000
313	A	362	ILE	0	0.052	0.039	74.954	-0.078	-0.078	0.000	0.000	0.000	0.000
314	A	363	GLY	0	0.063	0.041	76.640	0.040	0.040	0.000	0.000	0.000	0.000
315	A	364	PRO	0	-0.048	-0.036	78.975	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	365	GLU	-1	-0.725	-0.824	73.616	4.319	4.319	0.000	0.000	0.000	0.000
317	A	366	GLY	0	0.080	0.057	74.718	0.064	0.064	0.000	0.000	0.000	0.000
318	A	367	THR	0	-0.016	-0.013	76.441	-0.036	-0.036	0.000	0.000	0.000	0.000
319	A	368	ASP	-1	-0.862	-0.925	75.369	4.249	4.249	0.000	0.000	0.000	0.000
320	A	369	ASN	0	0.007	-0.007	72.024	0.009	0.009	0.000	0.000	0.000	0.000
321	A	370	CYS	0	-0.081	-0.014	75.756	-0.033	-0.033	0.000	0.000	0.000	0.000
322	A	371	HIS	0	-0.002	-0.026	79.309	-0.095	-0.095	0.000	0.000	0.000	0.000
323	A	372	LYS	1	0.984	1.009	73.298	-4.464	-4.464	0.000	0.000	0.000	0.000
324	A	373	PHE	0	0.056	0.024	75.947	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	374	VAL	0	-0.047	-0.031	77.833	-0.029	-0.029	0.000	0.000	0.000	0.000
326	A	375	ASP	-1	-0.794	-0.878	79.366	3.966	3.966	0.000	0.000	0.000	0.000
327	A	376	ILE	0	-0.073	0.000	74.244	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	377	LEU	0	-0.087	-0.049	77.667	0.006	0.006	0.000	0.000	0.000	0.000
329	A	378	GLY	0	0.105	0.054	78.720	0.011	0.011	0.000	0.000	0.000	0.000
330	A	379	LEU	0	0.032	0.012	79.467	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	380	ARG	1	0.870	0.942	78.282	-4.150	-4.150	0.000	0.000	0.000	0.000
332	A	381	THR	0	-0.059	-0.038	76.756	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	382	ILE	0	0.073	0.038	79.082	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	383	PHE	0	0.049	0.020	81.221	-0.022	-0.022	0.000	0.000	0.000	0.000
335	A	384	PRO	0	-0.048	-0.029	82.358	-0.032	-0.032	0.000	0.000	0.000	0.000
336	A	385	LEU	0	-0.005	0.005	77.645	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	386	PHE	0	0.049	0.046	82.089	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	387	MET	0	-0.020	0.001	84.937	-0.030	-0.030	0.000	0.000	0.000	0.000
339	A	388	LYS	1	0.872	0.935	83.384	-3.933	-3.933	0.000	0.000	0.000	0.000
340	A	389	SER	0	0.062	0.038	82.216	0.049	0.049	0.000	0.000	0.000	0.000
341	A	390	PRO	0	-0.058	-0.025	77.873	-0.032	-0.032	0.000	0.000	0.000	0.000
342	A	391	ARG	1	0.961	0.981	79.928	-3.992	-3.992	0.000	0.000	0.000	0.000
343	A	392	LYS	1	0.921	0.973	72.416	-4.453	-4.453	0.000	0.000	0.000	0.000
344	A	393	ILE	0	-0.031	-0.015	75.212	-0.020	-0.020	0.000	0.000	0.000	0.000
345	A	394	LYS	1	0.860	0.934	70.695	-4.578	-4.578	0.000	0.000	0.000	0.000
346	A	395	LYS	1	1.022	0.994	66.421	-4.904	-4.904	0.000	0.000	0.000	0.000
347	A	396	VAL	0	0.065	0.042	65.682	-0.044	-0.044	0.000	0.000	0.000	0.000
348	A	397	GLY	0	0.050	0.017	68.984	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	398	THR	0	0.055	0.055	71.086	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	399	THR	0	-0.099	-0.082	74.217	-0.050	-0.050	0.000	0.000	0.000	0.000
351	A	400	GLU	-1	-0.912	-0.961	77.577	3.865	3.865	0.000	0.000	0.000	0.000
352	A	401	LYS	1	0.878	0.941	80.220	-4.095	-4.095	0.000	0.000	0.000	0.000
353	A	402	GLU	-1	-0.688	-0.816	74.159	4.383	4.383	0.000	0.000	0.000	0.000
354	A	403	HIS	0	-0.058	-0.034	77.928	0.064	0.064	0.000	0.000	0.000	0.000
355	A	404	GLU	-1	-0.707	-0.840	78.791	3.824	3.824	0.000	0.000	0.000	0.000
356	A	405	GLU	-1	-0.802	-0.879	79.507	4.067	4.067	0.000	0.000	0.000	0.000
357	A	406	HIS	0	0.053	0.021	74.280	0.019	0.019	0.000	0.000	0.000	0.000
358	A	407	VAL	0	-0.067	-0.032	78.556	-0.018	-0.018	0.000	0.000	0.000	0.000
359	A	408	CYS	0	-0.066	-0.044	81.023	-0.052	-0.052	0.000	0.000	0.000	0.000
360	A	409	SER	0	0.027	0.001	78.716	-0.055	-0.055	0.000	0.000	0.000	0.000
361	A	410	ILE	0	0.000	0.015	76.610	-0.019	-0.019	0.000	0.000	0.000	0.000
362	A	411	LEU	0	-0.056	-0.036	80.480	-0.032	-0.032	0.000	0.000	0.000	0.000
363	A	412	ALA	0	0.020	0.008	83.978	-0.044	-0.044	0.000	0.000	0.000	0.000
364	A	413	SER	0	0.029	0.011	80.400	-0.027	-0.027	0.000	0.000	0.000	0.000
365	A	414	LEU	0	-0.037	-0.032	80.475	-0.015	-0.015	0.000	0.000	0.000	0.000
366	A	415	LEU	0	-0.060	-0.024	83.489	-0.030	-0.030	0.000	0.000	0.000	0.000
367	A	416	ARG	1	0.878	0.931	82.895	-3.971	-3.971	0.000	0.000	0.000	0.000
368	A	417	ASN	0	-0.009	-0.013	80.215	-0.067	-0.067	0.000	0.000	0.000	0.000
369	A	418	LEU	0	-0.061	-0.009	82.725	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	419	ARG	1	0.827	0.889	85.382	-3.855	-3.855	0.000	0.000	0.000	0.000
371	A	420	GLY	0	0.051	0.022	87.162	0.021	0.021	0.000	0.000	0.000	0.000
372	A	421	GLN	0	0.008	-0.010	87.808	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	422	GLN	0	-0.015	-0.020	82.749	-0.078	-0.078	0.000	0.000	0.000	0.000
374	A	423	ARG	1	0.837	0.904	86.431	-3.656	-3.656	0.000	0.000	0.000	0.000
375	A	424	THR	0	0.004	-0.003	88.779	-0.013	-0.013	0.000	0.000	0.000	0.000
376	A	425	ARG	1	0.813	0.890	83.197	-3.901	-3.901	0.000	0.000	0.000	0.000
377	A	426	LEU	0	0.013	0.016	85.869	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	427	LEU	0	0.029	0.006	88.447	-0.020	-0.020	0.000	0.000	0.000	0.000
379	A	428	ASN	0	-0.004	-0.016	92.150	-0.017	-0.017	0.000	0.000	0.000	0.000
380	A	429	LYS	1	0.789	0.898	87.550	-3.710	-3.710	0.000	0.000	0.000	0.000
381	A	430	PHE	0	0.025	0.000	89.180	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	431	THR	0	0.020	0.026	93.738	-0.030	-0.030	0.000	0.000	0.000	0.000
383	A	432	GLU	-1	-0.830	-0.883	91.014	3.590	3.590	0.000	0.000	0.000	0.000
384	A	433	ASN	0	-0.083	-0.069	93.768	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	434	ASP	-1	-0.884	-0.942	97.214	3.211	3.211	0.000	0.000	0.000	0.000
386	A	435	SER	0	0.015	-0.002	96.658	-0.022	-0.022	0.000	0.000	0.000	0.000
387	A	436	GLU	-1	-0.789	-0.867	92.166	3.566	3.566	0.000	0.000	0.000	0.000
388	A	437	LYS	1	0.773	0.862	89.531	-3.592	-3.592	0.000	0.000	0.000	0.000
389	A	438	VAL	0	0.000	0.000	92.721	0.026	0.026	0.000	0.000	0.000	0.000
390	A	439	ASP	-1	-0.792	-0.864	95.402	3.320	3.320	0.000	0.000	0.000	0.000
391	A	440	ARG	1	0.801	0.881	86.308	-3.731	-3.731	0.000	0.000	0.000	0.000
392	A	441	LEU	0	0.022	0.008	90.333	0.026	0.026	0.000	0.000	0.000	0.000
393	A	442	MET	0	-0.043	-0.021	92.455	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	443	GLU	-1	-0.904	-0.934	91.548	3.575	3.575	0.000	0.000	0.000	0.000
395	A	444	LEU	0	-0.026	-0.011	87.354	0.009	0.009	0.000	0.000	0.000	0.000
396	A	445	HIS	0	0.019	0.012	90.863	0.039	0.039	0.000	0.000	0.000	0.000
397	A	446	PHE	0	-0.028	-0.044	93.025	-0.012	-0.012	0.000	0.000	0.000	0.000
398	A	447	LYS	1	0.784	0.888	86.722	-3.789	-3.789	0.000	0.000	0.000	0.000
399	A	448	TYR	0	0.045	-0.015	85.017	0.013	0.013	0.000	0.000	0.000	0.000
400	A	449	LEU	0	-0.015	0.010	90.227	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	450	GLY	0	-0.022	-0.012	93.558	-0.018	-0.018	0.000	0.000	0.000	0.000
402	A	451	ALA	0	-0.007	-0.005	89.099	-0.014	-0.014	0.000	0.000	0.000	0.000
403	A	452	MET	0	0.019	0.029	87.694	0.004	0.004	0.000	0.000	0.000	0.000
404	A	453	GLN	0	-0.020	-0.015	91.792	-0.017	-0.017	0.000	0.000	0.000	0.000
405	A	454	VAL	0	-0.071	-0.033	92.400	-0.033	-0.033	0.000	0.000	0.000	0.000
406	A	455	ALA	0	0.047	0.031	89.616	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	456	ASP	-1	-0.800	-0.895	91.494	3.547	3.547	0.000	0.000	0.000	0.000
408	A	457	LYS	1	0.880	0.942	93.882	-3.308	-3.308	0.000	0.000	0.000	0.000
409	A	458	LYS	1	0.840	0.909	89.650	-3.663	-3.663	0.000	0.000	0.000	0.000
410	A	459	ILE	0	0.031	0.024	89.207	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	460	GLU	-1	-0.848	-0.932	92.833	3.402	3.402	0.000	0.000	0.000	0.000
412	A	461	GLY	0	-0.050	-0.022	96.321	-0.034	-0.034	0.000	0.000	0.000	0.000
413	A	462	GLU	-1	-0.757	-0.858	90.799	3.623	3.623	0.000	0.000	0.000	0.000
414	A	463	LYS	1	0.828	0.924	92.606	-3.547	-3.547	0.000	0.000	0.000	0.000
415	A	464	HIS	0	-0.097	-0.056	95.801	-0.062	-0.062	0.000	0.000	0.000	0.000
416	A	465	ASP	-1	-0.959	-0.985	96.693	3.321	3.321	0.000	0.000	0.000	0.000
417	A	466	MET	0	-0.070	-0.016	90.827	-0.014	-0.014	0.000	0.000	0.000	0.000
418	A	467	VAL	0	0.017	0.008	95.976	-0.016	-0.016	0.000	0.000	0.000	0.000
419	A	468	ARG	1	0.840	0.915	99.089	-3.197	-3.197	0.000	0.000	0.000	0.000
420	A	469	ARG	1	0.819	0.907	92.514	-3.543	-3.543	0.000	0.000	0.000	0.000
421	A	470	GLY	0	-0.025	-0.002	97.336	0.011	0.011	0.000	0.000	0.000	0.000
422	A	471	GLU	-1	-0.863	-0.920	90.213	3.637	3.637	0.000	0.000	0.000	0.000
423	A	472	ILE	0	-0.015	-0.019	90.867	-0.025	-0.025	0.000	0.000	0.000	0.000
424	A	473	ILE	0	-0.030	-0.020	91.357	0.030	0.030	0.000	0.000	0.000	0.000
425	A	474	ASP	-1	-0.860	-0.924	85.920	3.800	3.800	0.000	0.000	0.000	0.000
426	A	475	ASN	0	-0.054	-0.039	83.047	-0.041	-0.041	0.000	0.000	0.000	0.000
427	A	476	ASP	-1	-0.813	-0.912	80.976	4.056	4.056	0.000	0.000	0.000	0.000
428	A	477	THR	0	-0.054	-0.026	84.073	0.003	0.003	0.000	0.000	0.000	0.000
429	A	478	GLU	-1	-0.807	-0.906	86.981	3.596	3.596	0.000	0.000	0.000	0.000
430	A	479	GLU	-1	-0.851	-0.914	80.666	4.051	4.051	0.000	0.000	0.000	0.000
431	A	480	GLU	-1	-0.844	-0.902	83.255	3.857	3.857	0.000	0.000	0.000	0.000
432	A	481	PHE	0	-0.009	-0.035	84.240	-0.016	-0.016	0.000	0.000	0.000	0.000
433	A	482	TYR	0	-0.022	-0.013	81.877	-0.041	-0.041	0.000	0.000	0.000	0.000
434	A	483	LEU	0	0.062	0.029	79.173	0.001	0.001	0.000	0.000	0.000	0.000
435	A	484	ARG	1	0.706	0.835	82.722	-3.756	-3.756	0.000	0.000	0.000	0.000
436	A	485	ARG	1	0.769	0.847	85.133	-3.717	-3.717	0.000	0.000	0.000	0.000
437	A	486	LEU	0	0.004	0.006	80.413	-0.015	-0.015	0.000	0.000	0.000	0.000
438	A	487	ASP	-1	-0.884	-0.934	80.828	3.987	3.987	0.000	0.000	0.000	0.000
439	A	488	ALA	0	-0.046	-0.027	82.281	-0.009	-0.009	0.000	0.000	0.000	0.000
440	A	489	GLY	0	-0.022	-0.025	84.106	-0.040	-0.040	0.000	0.000	0.000	0.000
441	A	490	LEU	0	-0.039	-0.009	85.153	-0.028	-0.028	0.000	0.000	0.000	0.000
442	A	491	PHE	0	0.073	0.030	79.484	-0.043	-0.043	0.000	0.000	0.000	0.000
443	A	492	VAL	0	0.003	0.004	83.051	-0.013	-0.013	0.000	0.000	0.000	0.000
444	A	493	LEU	0	-0.008	-0.001	85.232	-0.042	-0.042	0.000	0.000	0.000	0.000
445	A	494	GLN	0	0.001	-0.005	86.178	-0.010	-0.010	0.000	0.000	0.000	0.000
446	A	495	HIS	0	0.074	0.051	81.154	-0.083	-0.083	0.000	0.000	0.000	0.000
447	A	496	ILE	0	-0.031	-0.013	86.834	-0.032	-0.032	0.000	0.000	0.000	0.000
448	A	497	CYS	0	-0.075	-0.040	89.576	-0.062	-0.062	0.000	0.000	0.000	0.000
449	A	498	TYR	0	-0.005	-0.013	87.441	-0.035	-0.035	0.000	0.000	0.000	0.000
450	A	499	ILE	0	-0.025	-0.011	86.267	-0.031	-0.031	0.000	0.000	0.000	0.000
451	A	500	MET	0	-0.025	-0.008	90.366	-0.054	-0.054	0.000	0.000	0.000	0.000
452	A	501	ALA	0	0.044	0.026	93.776	-0.042	-0.042	0.000	0.000	0.000	0.000
453	A	502	GLU	-1	-0.739	-0.823	89.511	3.647	3.647	0.000	0.000	0.000	0.000
454	A	503	ILE	0	-0.033	-0.028	92.027	-0.025	-0.025	0.000	0.000	0.000	0.000
455	A	504	CYS	0	-0.104	-0.040	94.516	-0.049	-0.049	0.000	0.000	0.000	0.000
456	A	505	ASN	0	-0.052	-0.042	95.943	-0.068	-0.068	0.000	0.000	0.000	0.000
457	A	506	ALA	0	-0.035	-0.002	94.829	-0.010	-0.010	0.000	0.000	0.000	0.000
458	A	507	ASN	0	-0.044	-0.027	96.703	-0.016	-0.016	0.000	0.000	0.000	0.000
459	A	508	VAL	0	0.027	0.027	97.068	-0.035	-0.035	0.000	0.000	0.000	0.000
460	A	509	PRO	0	-0.005	-0.013	100.289	0.001	0.001	0.000	0.000	0.000	0.000
461	A	510	GLN	0	-0.016	-0.006	100.366	0.006	0.006	0.000	0.000	0.000	0.000
462	A	511	ILE	0	0.071	0.030	95.543	-0.010	-0.010	0.000	0.000	0.000	0.000
463	A	512	ARG	1	0.911	0.950	99.556	-3.178	-3.178	0.000	0.000	0.000	0.000
464	A	513	GLN	0	-0.052	-0.020	101.493	-0.026	-0.026	0.000	0.000	0.000	0.000
465	A	514	ARG	1	0.823	0.871	99.988	-3.256	-3.256	0.000	0.000	0.000	0.000
466	A	515	VAL	0	0.064	0.021	97.671	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	516	HIS	0	0.002	-0.007	100.410	-0.011	-0.011	0.000	0.000	0.000	0.000
468	A	517	GLN	0	-0.031	0.001	103.758	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	518	ILE	0	0.026	0.006	99.227	-0.022	-0.022	0.000	0.000	0.000	0.000
470	A	519	LEU	0	-0.027	-0.008	98.997	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	520	ASN	0	-0.061	-0.041	102.521	-0.032	-0.032	0.000	0.000	0.000	0.000
472	A	521	MET	0	-0.012	0.011	104.765	-0.011	-0.011	0.000	0.000	0.000	0.000
473	A	522	ARG	1	0.910	0.968	99.444	-3.269	-3.269	0.000	0.000	0.000	0.000
474	A	523	GLY	0	-0.002	0.006	103.924	0.005	0.005	0.000	0.000	0.000	0.000
475	A	524	SER	0	-0.032	-0.006	99.370	0.000	0.000	0.000	0.000	0.000	0.000
476	A	525	SER	0	0.006	-0.007	102.589	-0.007	-0.007	0.000	0.000	0.000	0.000
477	A	526	ILE	0	0.083	0.030	100.117	0.029	0.029	0.000	0.000	0.000	0.000
478	A	527	LYS	1	0.921	0.946	100.640	-3.085	-3.085	0.000	0.000	0.000	0.000
479	A	528	ILE	0	0.016	0.018	97.050	0.013	0.013	0.000	0.000	0.000	0.000
480	A	529	VAL	0	0.052	0.021	95.507	0.028	0.028	0.000	0.000	0.000	0.000
481	A	530	ARG	1	0.840	0.905	95.784	-3.226	-3.226	0.000	0.000	0.000	0.000
482	A	531	HIS	0	-0.023	-0.001	96.513	0.000	0.000	0.000	0.000	0.000	0.000
483	A	532	ILE	0	0.074	0.032	91.349	0.020	0.020	0.000	0.000	0.000	0.000
484	A	533	ILE	0	-0.004	-0.002	91.914	0.035	0.035	0.000	0.000	0.000	0.000
485	A	534	LYS	1	0.924	0.955	92.248	-3.338	-3.338	0.000	0.000	0.000	0.000
486	A	535	GLU	-1	-0.805	-0.882	89.864	3.667	3.667	0.000	0.000	0.000	0.000
487	A	536	TYR	0	-0.018	-0.014	84.632	0.030	0.030	0.000	0.000	0.000	0.000
488	A	537	ALA	0	-0.029	-0.024	87.583	0.037	0.037	0.000	0.000	0.000	0.000
489	A	538	GLU	-1	-0.917	-0.953	88.502	3.638	3.638	0.000	0.000	0.000	0.000
490	A	539	ASN	0	-0.048	-0.025	85.154	0.042	0.042	0.000	0.000	0.000	0.000
491	A	540	ILE	0	-0.021	0.001	83.675	0.062	0.062	0.000	0.000	0.000	0.000
492	A	541	GLY	0	-0.031	-0.038	80.766	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	542	ASP	-1	-0.828	-0.914	79.279	4.191	4.191	0.000	0.000	0.000	0.000
494	A	543	GLY	0	0.017	0.017	75.718	0.037	0.037	0.000	0.000	0.000	0.000
495	A	544	ARG	1	0.768	0.854	75.478	-4.277	-4.277	0.000	0.000	0.000	0.000
496	A	545	SER	0	-0.021	-0.032	78.020	-0.030	-0.030	0.000	0.000	0.000	0.000
497	A	546	PRO	0	0.032	-0.002	79.947	-0.034	-0.034	0.000	0.000	0.000	0.000
498	A	547	GLU	-1	-0.803	-0.882	82.245	3.983	3.983	0.000	0.000	0.000	0.000
499	A	548	PHE	0	-0.016	0.003	81.518	-0.044	-0.044	0.000	0.000	0.000	0.000
500	A	549	ARG	1	0.965	0.995	80.995	-4.052	-4.052	0.000	0.000	0.000	0.000
501	A	550	GLU	-1	-0.819	-0.883	85.174	3.625	3.625	0.000	0.000	0.000	0.000
502	A	551	ASN	0	-0.049	-0.046	87.329	-0.107	-0.107	0.000	0.000	0.000	0.000
503	A	552	GLU	-1	-0.688	-0.797	84.452	3.811	3.811	0.000	0.000	0.000	0.000
504	A	553	GLN	0	-0.017	-0.008	87.777	-0.015	-0.015	0.000	0.000	0.000	0.000
505	A	554	LYS	1	0.752	0.858	90.303	-3.646	-3.646	0.000	0.000	0.000	0.000
506	A	555	ARG	1	0.790	0.869	86.794	-3.798	-3.798	0.000	0.000	0.000	0.000
507	A	556	ILE	0	0.005	0.002	87.369	-0.034	-0.034	0.000	0.000	0.000	0.000
508	A	557	LEU	0	0.005	-0.001	91.869	-0.049	-0.049	0.000	0.000	0.000	0.000
509	A	558	GLY	0	0.018	0.011	94.958	-0.049	-0.049	0.000	0.000	0.000	0.000
510	A	559	LEU	0	-0.042	-0.010	91.874	-0.031	-0.031	0.000	0.000	0.000	0.000
511	A	560	LEU	0	-0.009	-0.001	96.301	-0.032	-0.032	0.000	0.000	0.000	0.000
512	A	561	GLU	-1	-0.874	-0.923	99.028	3.211	3.211	0.000	0.000	0.000	0.000
513	A	562	ASN	0	0.004	0.014	100.418	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	563	PHE	0	-0.052	-0.033	97.293	-0.051	-0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLU)