FMO DATABASE

FMODB ID: 6393Z

Calculation Name: 7DHG-BC-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7DHG

Chain ID: BC

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-06-02

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	573
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-10257349.462409
FMO2-HF: Nuclear repulsion	10046966.431512
FMO2-HF: Total energy	-210383.030897
FMO2-MP2: Total energy	-210983.234383

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(C:108:ACE )

Summations of interaction energy for fragment #1(C:108:ACE )

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.
0.683	1.865	-0.014	-0.509	-0.66	0

Interaction energy analysis for fragmet #1(C:108:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.000

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].
3	C	110	SER	0	0.015	-0.002	3.810	0.801	1.874	-0.014	-0.486	-0.574
4	C	111	LEU	0	0.013	0.012	5.809	0.246	0.246	0.000	0.000	0.000
5	C	112	ASP	-1	-0.861	-0.940	6.785	-1.830	-1.830	0.000	0.000	0.000
6	C	113	ARG	1	0.900	0.945	3.971	0.179	0.288	0.000	-0.023	-0.086
7	C	114	ALA	0	0.050	0.048	10.059	0.118	0.118	0.000	0.000	0.000
8	C	115	GLN	0	0.020	0.005	12.040	0.115	0.115	0.000	0.000	0.000
9	C	116	ALA	0	-0.015	0.007	12.580	0.064	0.064	0.000	0.000	0.000
10	C	117	ALA	0	0.034	0.023	14.280	0.053	0.053	0.000	0.000	0.000
11	C	118	LYS	1	0.856	0.926	16.186	0.336	0.336	0.000	0.000	0.000
12	C	119	ASN	0	0.006	-0.004	16.708	0.044	0.044	0.000	0.000	0.000
13	C	120	LYS	1	0.934	0.969	18.637	0.138	0.138	0.000	0.000	0.000
14	C	121	GLY	0	0.054	0.020	20.367	0.021	0.021	0.000	0.000	0.000
15	C	122	ASN	0	0.020	0.013	21.893	0.023	0.023	0.000	0.000	0.000
16	C	123	LYS	1	0.902	0.958	22.696	0.146	0.146	0.000	0.000	0.000
17	C	124	TYR	0	0.031	0.015	23.061	0.008	0.008	0.000	0.000	0.000
18	C	125	PHE	0	0.001	0.007	26.213	0.008	0.008	0.000	0.000	0.000
19	C	126	LYS	1	0.882	0.916	27.210	0.118	0.118	0.000	0.000	0.000
20	C	127	ALA	0	-0.010	0.013	29.450	0.004	0.004	0.000	0.000	0.000
21	C	128	GLY	0	0.048	0.035	31.303	0.006	0.006	0.000	0.000	0.000
22	C	129	LYS	1	0.887	0.957	29.269	0.057	0.057	0.000	0.000	0.000
23	C	130	TYR	0	0.090	0.028	28.840	-0.004	-0.004	0.000	0.000	0.000
24	C	131	GLU	-1	-0.777	-0.888	28.636	-0.047	-0.047	0.000	0.000	0.000
25	C	132	GLN	0	-0.011	-0.009	26.397	0.002	0.002	0.000	0.000	0.000
26	C	133	ALA	0	0.014	0.002	24.622	-0.007	-0.007	0.000	0.000	0.000
27	C	134	ILE	0	0.028	0.018	23.905	-0.010	-0.010	0.000	0.000	0.000
28	C	135	GLN	0	0.008	0.017	23.512	-0.005	-0.005	0.000	0.000	0.000
29	C	136	CYS	0	-0.080	-0.018	20.168	-0.004	-0.004	0.000	0.000	0.000
30	C	137	TYR	0	-0.011	-0.031	19.092	-0.013	-0.013	0.000	0.000	0.000
31	C	138	THR	0	0.014	-0.002	19.473	-0.004	-0.004	0.000	0.000	0.000
32	C	139	GLU	-1	-0.907	-0.948	15.605	-0.065	-0.065	0.000	0.000	0.000
33	C	140	ALA	0	-0.035	-0.026	15.114	-0.008	-0.008	0.000	0.000	0.000
34	C	141	ILE	0	-0.072	-0.043	15.050	-0.018	-0.018	0.000	0.000	0.000
35	C	142	SER	0	-0.054	-0.016	15.793	0.011	0.011	0.000	0.000	0.000
36	C	143	LEU	0	-0.002	0.003	10.927	0.013	0.013	0.000	0.000	0.000
37	C	144	CYS	0	-0.072	-0.027	10.380	-0.089	-0.089	0.000	0.000	0.000
38	C	145	PRO	0	-0.010	0.003	8.313	0.037	0.037	0.000	0.000	0.000
39	C	146	THR	0	0.058	0.022	11.122	-0.030	-0.030	0.000	0.000	0.000
40	C	147	GLU	-1	-0.909	-0.956	11.422	0.015	0.015	0.000	0.000	0.000
41	C	148	LYS	1	0.876	0.951	9.903	0.362	0.362	0.000	0.000	0.000
42	C	149	ASN	0	0.078	0.033	14.315	-0.010	-0.010	0.000	0.000	0.000
43	C	150	VAL	0	0.056	0.028	17.877	0.002	0.002	0.000	0.000	0.000
44	C	151	ASP	-1	-0.847	-0.925	14.268	-0.352	-0.352	0.000	0.000	0.000
45	C	152	LEU	0	0.066	0.026	16.050	0.004	0.004	0.000	0.000	0.000
46	C	153	SER	0	-0.042	-0.027	17.435	0.017	0.017	0.000	0.000	0.000
47	C	154	THR	0	-0.063	-0.044	18.913	0.013	0.013	0.000	0.000	0.000
48	C	155	PHE	0	0.011	-0.008	14.051	0.003	0.003	0.000	0.000	0.000
49	C	156	TYR	0	0.050	0.034	19.985	0.011	0.011	0.000	0.000	0.000
50	C	157	GLN	0	0.046	0.038	22.860	0.017	0.017	0.000	0.000	0.000
51	C	158	ASN	0	-0.094	-0.055	22.355	0.008	0.008	0.000	0.000	0.000
52	C	159	ARG	1	0.786	0.849	23.326	0.065	0.065	0.000	0.000	0.000
53	C	160	ALA	0	0.034	0.021	25.437	0.008	0.008	0.000	0.000	0.000
54	C	161	ALA	0	-0.022	-0.009	27.736	0.006	0.006	0.000	0.000	0.000
55	C	162	ALA	0	-0.022	-0.013	27.753	0.004	0.004	0.000	0.000	0.000
56	C	163	PHE	0	0.018	-0.003	27.699	0.006	0.006	0.000	0.000	0.000
57	C	164	GLU	-1	-0.775	-0.863	31.656	-0.056	-0.056	0.000	0.000	0.000
58	C	165	GLN	0	-0.036	-0.004	33.104	0.003	0.003	0.000	0.000	0.000
59	C	166	LEU	0	-0.054	-0.023	32.175	0.003	0.003	0.000	0.000	0.000
60	C	167	GLN	0	-0.016	0.003	35.829	0.005	0.005	0.000	0.000	0.000
61	C	168	LYS	1	0.854	0.936	33.510	0.041	0.041	0.000	0.000	0.000
62	C	169	TRP	0	0.090	0.017	34.743	-0.004	-0.004	0.000	0.000	0.000
63	C	170	LYS	1	0.893	0.939	35.309	0.023	0.023	0.000	0.000	0.000
64	C	171	GLU	-1	-0.815	-0.907	31.041	-0.029	-0.029	0.000	0.000	0.000
65	C	172	VAL	0	-0.037	-0.002	30.651	-0.004	-0.004	0.000	0.000	0.000
66	C	173	ALA	0	0.079	0.034	31.011	-0.004	-0.004	0.000	0.000	0.000
67	C	174	GLN	0	-0.013	0.016	30.042	0.002	0.002	0.000	0.000	0.000
68	C	175	ASP	-1	-0.743	-0.846	26.265	-0.060	-0.060	0.000	0.000	0.000
69	C	176	CYS	0	-0.083	-0.044	26.513	-0.008	-0.008	0.000	0.000	0.000
70	C	177	THR	0	-0.001	-0.006	28.299	-0.002	-0.002	0.000	0.000	0.000
71	C	178	LYS	1	0.880	0.947	22.919	0.036	0.036	0.000	0.000	0.000
72	C	179	ALA	0	-0.039	-0.031	23.563	-0.004	-0.004	0.000	0.000	0.000
73	C	180	VAL	0	-0.006	-0.007	24.526	-0.006	-0.006	0.000	0.000	0.000
74	C	181	GLU	-1	-0.857	-0.914	25.180	-0.032	-0.032	0.000	0.000	0.000
75	C	182	LEU	0	-0.075	-0.020	19.227	0.001	0.001	0.000	0.000	0.000
76	C	183	ASN	0	-0.033	-0.027	22.301	0.000	0.000	0.000	0.000	0.000
77	C	184	PRO	0	0.078	0.040	24.199	0.000	0.000	0.000	0.000	0.000
78	C	185	LYS	1	0.977	0.993	27.264	0.064	0.064	0.000	0.000	0.000
79	C	186	TYR	0	-0.023	-0.014	23.498	-0.007	-0.007	0.000	0.000	0.000
80	C	187	VAL	0	0.111	0.045	27.473	0.003	0.003	0.000	0.000	0.000
81	C	188	LYS	1	0.927	0.962	25.882	0.123	0.123	0.000	0.000	0.000
82	C	189	ALA	0	-0.020	-0.006	26.998	0.002	0.002	0.000	0.000	0.000
83	C	190	LEU	0	0.047	0.029	29.140	0.004	0.004	0.000	0.000	0.000
84	C	191	PHE	0	0.050	0.026	32.232	0.004	0.004	0.000	0.000	0.000
85	C	192	ARG	1	0.786	0.864	29.119	0.081	0.081	0.000	0.000	0.000
86	C	193	ARG	1	0.796	0.844	32.120	0.043	0.043	0.000	0.000	0.000
87	C	194	ALA	0	0.064	0.040	34.098	0.004	0.004	0.000	0.000	0.000
88	C	195	LYS	1	0.854	0.926	34.861	0.060	0.060	0.000	0.000	0.000
89	C	196	ALA	0	-0.039	-0.022	35.233	0.002	0.002	0.000	0.000	0.000
90	C	197	HIS	0	0.043	0.019	36.429	0.003	0.003	0.000	0.000	0.000
91	C	198	GLU	-1	-0.816	-0.874	39.584	-0.033	-0.033	0.000	0.000	0.000
92	C	199	LYS	1	0.811	0.895	40.310	0.038	0.038	0.000	0.000	0.000
93	C	200	LEU	0	-0.087	-0.045	37.861	0.001	0.001	0.000	0.000	0.000
94	C	201	ASP	-1	-0.841	-0.887	42.359	-0.020	-0.020	0.000	0.000	0.000
95	C	202	ASN	0	-0.052	-0.021	39.708	0.003	0.003	0.000	0.000	0.000
96	C	203	LYS	1	0.846	0.892	42.567	0.019	0.019	0.000	0.000	0.000
97	C	204	LYS	1	0.915	0.952	42.764	0.020	0.020	0.000	0.000	0.000
98	C	205	GLU	-1	-0.800	-0.897	39.204	-0.023	-0.023	0.000	0.000	0.000
99	C	206	CYS	0	-0.103	-0.058	39.511	-0.003	-0.003	0.000	0.000	0.000
100	C	207	LEU	0	0.031	0.012	40.560	-0.002	-0.002	0.000	0.000	0.000
101	C	208	GLU	-1	-0.826	-0.904	39.312	-0.026	-0.026	0.000	0.000	0.000
102	C	209	ASP	-1	-0.797	-0.859	35.635	-0.042	-0.042	0.000	0.000	0.000
103	C	210	VAL	0	-0.043	-0.031	36.962	-0.004	-0.004	0.000	0.000	0.000
104	C	211	THR	0	0.016	0.003	39.165	-0.001	-0.001	0.000	0.000	0.000
105	C	212	ALA	0	0.009	0.003	35.357	-0.001	-0.001	0.000	0.000	0.000
106	C	213	VAL	0	-0.090	-0.043	34.295	-0.003	-0.003	0.000	0.000	0.000
107	C	214	CYS	0	-0.026	-0.009	36.299	-0.002	-0.002	0.000	0.000	0.000
108	C	215	ILE	0	0.018	0.027	37.618	-0.001	-0.001	0.000	0.000	0.000
109	C	216	LEU	0	-0.054	-0.030	31.845	-0.002	-0.002	0.000	0.000	0.000
110	C	217	GLU	-1	-0.828	-0.877	35.062	-0.061	-0.061	0.000	0.000	0.000
111	C	218	GLY	0	0.015	0.014	36.688	0.000	0.000	0.000	0.000	0.000
112	C	219	PHE	0	-0.016	-0.028	39.698	0.002	0.002	0.000	0.000	0.000
113	C	220	GLN	0	-0.003	0.018	39.454	0.003	0.003	0.000	0.000	0.000
114	C	221	ASN	0	-0.117	-0.058	36.786	0.000	0.000	0.000	0.000	0.000
115	C	222	GLN	0	0.103	0.035	40.314	0.001	0.001	0.000	0.000	0.000
116	C	223	GLN	0	-0.022	-0.011	39.127	0.003	0.003	0.000	0.000	0.000
117	C	224	SER	0	-0.070	-0.066	37.891	0.001	0.001	0.000	0.000	0.000
118	C	225	MET	0	0.069	0.030	40.485	0.002	0.002	0.000	0.000	0.000
119	C	226	LEU	0	-0.002	0.011	43.953	0.002	0.002	0.000	0.000	0.000
120	C	227	LEU	0	-0.074	-0.024	39.889	0.002	0.002	0.000	0.000	0.000
121	C	228	ALA	0	0.036	0.005	43.163	0.002	0.002	0.000	0.000	0.000
122	C	229	ASP	-1	-0.763	-0.865	44.694	-0.026	-0.026	0.000	0.000	0.000
123	C	230	LYS	1	0.837	0.917	44.900	0.036	0.036	0.000	0.000	0.000
124	C	231	VAL	0	-0.010	-0.017	44.330	0.002	0.002	0.000	0.000	0.000
125	C	232	LEU	0	0.041	0.026	47.473	0.002	0.002	0.000	0.000	0.000
126	C	233	LYS	1	0.830	0.908	49.582	0.028	0.028	0.000	0.000	0.000
127	C	234	LEU	0	-0.036	-0.010	48.949	0.001	0.001	0.000	0.000	0.000
128	C	235	LEU	0	0.008	0.013	47.158	0.001	0.001	0.000	0.000	0.000
129	C	236	GLY	0	0.030	0.018	51.699	0.001	0.001	0.000	0.000	0.000
130	C	237	LYS	1	0.861	0.901	54.689	0.018	0.018	0.000	0.000	0.000
131	C	238	GLU	-1	-0.902	-0.934	52.159	-0.018	-0.018	0.000	0.000	0.000
132	C	239	LYS	1	0.831	0.890	51.002	0.018	0.018	0.000	0.000	0.000
133	C	240	ALA	0	0.019	0.017	57.250	0.001	0.001	0.000	0.000	0.000
134	C	241	LYS	1	0.876	0.960	58.844	0.015	0.015	0.000	0.000	0.000
135	C	242	GLU	-1	-0.845	-0.952	59.341	-0.012	-0.012	0.000	0.000	0.000
136	C	243	LYS	1	0.857	0.928	61.177	0.012	0.012	0.000	0.000	0.000
137	C	244	TYR	0	-0.035	-0.047	62.861	0.000	0.000	0.000	0.000	0.000
138	C	245	LYS	1	0.818	0.941	63.002	0.012	0.012	0.000	0.000	0.000
139	C	246	ASN	0	-0.022	-0.006	66.380	0.000	0.000	0.000	0.000	0.000
140	C	247	ARG	1	0.915	0.975	66.860	0.011	0.011	0.000	0.000	0.000
141	C	248	GLU	-1	-0.940	-0.964	68.576	-0.008	-0.008	0.000	0.000	0.000
142	C	249	PRO	0	-0.071	-0.034	71.622	0.000	0.000	0.000	0.000	0.000
143	C	250	LEU	0	0.043	0.013	72.030	0.000	0.000	0.000	0.000	0.000
144	C	251	MET	0	-0.007	0.012	74.949	0.000	0.000	0.000	0.000	0.000
145	C	252	PRO	0	-0.065	-0.025	75.947	0.000	0.000	0.000	0.000	0.000
146	C	253	SER	0	0.078	0.033	77.447	0.000	0.000	0.000	0.000	0.000
147	C	254	PRO	0	0.088	0.019	79.792	0.000	0.000	0.000	0.000	0.000
148	C	255	GLN	0	-0.057	-0.013	79.508	0.000	0.000	0.000	0.000	0.000
149	C	256	PHE	0	0.050	0.032	74.535	0.000	0.000	0.000	0.000	0.000
150	C	257	ILE	0	-0.014	-0.006	79.415	0.000	0.000	0.000	0.000	0.000
151	C	258	LYS	1	0.897	0.929	81.717	0.008	0.008	0.000	0.000	0.000
152	C	259	SER	0	0.001	0.017	80.230	0.000	0.000	0.000	0.000	0.000
153	C	260	TYR	0	-0.035	-0.021	77.576	0.000	0.000	0.000	0.000	0.000
154	C	261	PHE	0	-0.004	-0.016	80.743	0.000	0.000	0.000	0.000	0.000
155	C	262	SER	0	0.006	-0.004	84.214	0.000	0.000	0.000	0.000	0.000
156	C	263	SER	0	-0.096	-0.031	80.905	0.000	0.000	0.000	0.000	0.000
157	C	264	PHE	0	-0.020	-0.011	79.924	0.000	0.000	0.000	0.000	0.000
158	C	265	THR	0	0.008	-0.011	85.210	0.000	0.000	0.000	0.000	0.000
159	C	266	ASP	-1	-0.866	-0.908	87.901	-0.009	-0.009	0.000	0.000	0.000
160	C	267	ASP	-1	-0.720	-0.814	86.265	-0.009	-0.009	0.000	0.000	0.000
161	C	268	ILE	0	-0.009	0.037	88.105	0.000	0.000	0.000	0.000	0.000
162	C	269	ILE	0	0.005	-0.010	85.024	0.000	0.000	0.000	0.000	0.000
163	C	270	SER	0	-0.057	-0.034	87.560	0.000	0.000	0.000	0.000	0.000
164	C	271	GLN	0	-0.052	-0.016	89.585	0.000	0.000	0.000	0.000	0.000
165	C	272	PRO	0	0.025	0.020	93.194	0.000	0.000	0.000	0.000	0.000
166	C	273	MET	0	-0.012	0.006	95.717	0.000	0.000	0.000	0.000	0.000
167	C	274	LEU	0	-0.027	-0.023	98.241	0.000	0.000	0.000	0.000	0.000
168	C	275	NME	0	-0.003	0.003	101.728	0.000	0.000	0.000	0.000	0.000
169	C	296	ACE	0	-0.009	-0.018	98.260	0.000	0.000	0.000	0.000	0.000
170	C	297	GLY	0	0.041	0.009	94.092	0.000	0.000	0.000	0.000	0.000
171	C	298	TYR	0	0.026	0.006	90.251	0.000	0.000	0.000	0.000	0.000
172	C	299	LEU	0	0.007	-0.005	93.367	0.000	0.000	0.000	0.000	0.000
173	C	300	LYS	1	0.865	0.942	94.162	0.006	0.006	0.000	0.000	0.000
174	C	301	ALA	0	0.011	-0.001	89.703	0.000	0.000	0.000	0.000	0.000
175	C	302	LYS	1	0.821	0.893	90.954	0.007	0.007	0.000	0.000	0.000
176	C	303	GLN	0	-0.036	-0.028	92.829	0.000	0.000	0.000	0.000	0.000
177	C	304	TYR	0	-0.034	-0.011	89.899	0.000	0.000	0.000	0.000	0.000
178	C	305	MET	0	0.000	0.020	86.616	0.000	0.000	0.000	0.000	0.000
179	C	306	GLU	-1	-0.838	-0.910	89.863	-0.007	-0.007	0.000	0.000	0.000
180	C	307	GLU	-1	-0.897	-0.946	92.319	-0.006	-0.006	0.000	0.000	0.000
181	C	308	GLU	-1	-0.847	-0.896	87.293	-0.007	-0.007	0.000	0.000	0.000
182	C	309	ASN	0	0.018	0.023	87.315	0.000	0.000	0.000	0.000	0.000
183	C	310	TYR	0	0.081	-0.014	83.595	0.000	0.000	0.000	0.000	0.000
184	C	311	ASP	-1	-0.912	-0.954	81.452	-0.007	-0.007	0.000	0.000	0.000
185	C	312	LYS	1	0.852	0.919	83.948	0.006	0.006	0.000	0.000	0.000
186	C	313	ILE	0	0.011	0.023	85.575	0.000	0.000	0.000	0.000	0.000
187	C	314	ILE	0	0.036	0.014	81.414	0.000	0.000	0.000	0.000	0.000
188	C	315	SER	0	-0.004	-0.011	84.865	0.000	0.000	0.000	0.000	0.000
189	C	316	GLU	-1	-0.851	-0.900	87.142	-0.006	-0.006	0.000	0.000	0.000
190	C	317	CYS	0	-0.041	-0.020	86.730	0.000	0.000	0.000	0.000	0.000
191	C	318	SER	0	0.022	-0.001	85.692	0.000	0.000	0.000	0.000	0.000
192	C	319	LYS	1	0.867	0.933	87.868	0.006	0.006	0.000	0.000	0.000
193	C	320	GLU	-1	-0.818	-0.917	91.421	-0.006	-0.006	0.000	0.000	0.000
194	C	321	ILE	0	-0.074	-0.033	85.997	0.000	0.000	0.000	0.000	0.000
195	C	322	ASP	-1	-0.911	-0.961	88.241	-0.007	-0.007	0.000	0.000	0.000
196	C	323	ALA	0	-0.080	-0.036	90.917	0.000	0.000	0.000	0.000	0.000
197	C	324	GLU	-1	-0.953	-0.979	91.605	-0.007	-0.007	0.000	0.000	0.000
198	C	325	GLY	0	-0.005	0.011	94.235	0.000	0.000	0.000	0.000	0.000
199	C	326	LYS	1	0.932	0.947	95.761	0.006	0.006	0.000	0.000	0.000
200	C	327	TYR	0	-0.051	-0.014	94.246	0.000	0.000	0.000	0.000	0.000
201	C	328	MET	0	0.015	0.034	89.308	0.000	0.000	0.000	0.000	0.000
202	C	329	ALA	0	0.035	0.009	89.307	0.000	0.000	0.000	0.000	0.000
203	C	330	GLU	-1	-0.847	-0.936	88.504	-0.008	-0.008	0.000	0.000	0.000
204	C	331	ALA	0	0.013	0.008	88.492	0.000	0.000	0.000	0.000	0.000
205	C	332	LEU	0	-0.026	-0.005	84.576	0.000	0.000	0.000	0.000	0.000
206	C	333	LEU	0	-0.011	0.001	83.270	0.000	0.000	0.000	0.000	0.000
207	C	334	LEU	0	-0.012	-0.009	83.845	0.000	0.000	0.000	0.000	0.000
208	C	335	ARG	1	0.845	0.881	82.539	0.008	0.008	0.000	0.000	0.000
209	C	336	ALA	0	0.024	0.014	80.061	0.000	0.000	0.000	0.000	0.000
210	C	337	THR	0	-0.021	-0.011	79.162	0.000	0.000	0.000	0.000	0.000
211	C	338	PHE	0	0.073	0.014	79.316	0.000	0.000	0.000	0.000	0.000
212	C	339	TYR	0	-0.017	0.011	77.128	0.000	0.000	0.000	0.000	0.000
213	C	340	LEU	0	-0.002	0.002	74.185	0.000	0.000	0.000	0.000	0.000
214	C	341	LEU	0	-0.018	-0.005	74.768	0.000	0.000	0.000	0.000	0.000
215	C	342	ILE	0	-0.006	-0.005	75.507	0.000	0.000	0.000	0.000	0.000
216	C	343	GLY	0	0.049	0.027	71.678	0.000	0.000	0.000	0.000	0.000
217	C	344	ASN	0	-0.024	-0.008	71.144	-0.001	-0.001	0.000	0.000	0.000
218	C	345	ALA	0	0.065	0.012	70.635	0.000	0.000	0.000	0.000	0.000
219	C	346	ASN	0	0.008	0.002	68.243	0.000	0.000	0.000	0.000	0.000
220	C	347	ALA	0	0.026	0.022	72.512	0.000	0.000	0.000	0.000	0.000
221	C	348	ALA	0	0.024	0.014	75.698	0.000	0.000	0.000	0.000	0.000
222	C	349	LYS	1	0.852	0.923	73.048	0.012	0.012	0.000	0.000	0.000
223	C	350	PRO	0	0.022	0.015	75.725	0.000	0.000	0.000	0.000	0.000
224	C	351	ASP	-1	-0.756	-0.835	78.619	-0.009	-0.009	0.000	0.000	0.000
225	C	352	LEU	0	-0.015	-0.006	76.968	0.000	0.000	0.000	0.000	0.000
226	C	353	ASP	-1	-0.773	-0.842	76.893	-0.011	-0.011	0.000	0.000	0.000
227	C	354	LYS	1	0.992	1.012	80.152	0.008	0.008	0.000	0.000	0.000
228	C	355	VAL	0	0.036	0.016	83.623	0.000	0.000	0.000	0.000	0.000
229	C	356	ILE	0	-0.059	-0.028	80.155	0.000	0.000	0.000	0.000	0.000
230	C	357	SER	0	-0.105	-0.048	83.643	0.000	0.000	0.000	0.000	0.000
231	C	358	LEU	0	-0.003	0.021	85.203	0.000	0.000	0.000	0.000	0.000
232	C	359	LYS	1	0.928	0.972	88.770	0.009	0.009	0.000	0.000	0.000
233	C	360	GLU	-1	-0.875	-0.958	90.369	-0.008	-0.008	0.000	0.000	0.000
234	C	361	ALA	0	0.002	0.018	90.152	0.000	0.000	0.000	0.000	0.000
235	C	362	ASN	0	0.056	0.016	92.218	0.000	0.000	0.000	0.000	0.000
236	C	363	VAL	0	0.045	0.021	89.171	0.000	0.000	0.000	0.000	0.000
237	C	364	LYS	1	0.823	0.908	88.537	0.009	0.009	0.000	0.000	0.000
238	C	365	LEU	0	0.007	0.017	87.705	0.000	0.000	0.000	0.000	0.000
239	C	366	ARG	1	0.875	0.924	85.521	0.009	0.009	0.000	0.000	0.000
240	C	367	ALA	0	0.020	0.012	83.973	0.000	0.000	0.000	0.000	0.000
241	C	368	ASN	0	-0.008	-0.007	82.955	0.000	0.000	0.000	0.000	0.000
242	C	369	ALA	0	0.025	0.003	81.770	0.000	0.000	0.000	0.000	0.000
243	C	370	LEU	0	-0.014	-0.007	79.551	0.000	0.000	0.000	0.000	0.000
244	C	371	ILE	0	0.008	0.026	78.241	0.000	0.000	0.000	0.000	0.000
245	C	372	LYS	1	0.782	0.883	77.047	0.010	0.010	0.000	0.000	0.000
246	C	373	ARG	1	0.762	0.832	75.214	0.012	0.012	0.000	0.000	0.000
247	C	374	GLY	0	0.081	0.043	73.980	0.000	0.000	0.000	0.000	0.000
248	C	375	SER	0	-0.034	-0.013	72.463	-0.001	-0.001	0.000	0.000	0.000
249	C	376	MET	0	-0.020	0.004	71.052	0.000	0.000	0.000	0.000	0.000
250	C	377	TYR	0	0.013	0.000	69.558	0.000	0.000	0.000	0.000	0.000
251	C	378	MET	0	0.016	0.015	67.658	-0.001	-0.001	0.000	0.000	0.000
252	C	379	GLN	0	-0.022	-0.003	66.517	0.000	0.000	0.000	0.000	0.000
253	C	380	GLN	0	-0.034	-0.024	65.002	0.000	0.000	0.000	0.000	0.000
254	C	381	GLN	0	-0.051	-0.030	60.763	-0.001	-0.001	0.000	0.000	0.000
255	C	382	GLN	0	-0.034	-0.014	63.760	-0.001	-0.001	0.000	0.000	0.000
256	C	383	PRO	0	0.065	0.008	64.583	0.001	0.001	0.000	0.000	0.000
257	C	384	LEU	0	-0.003	0.004	65.667	0.000	0.000	0.000	0.000	0.000
258	C	385	LEU	0	0.054	0.024	69.363	0.000	0.000	0.000	0.000	0.000
259	C	386	SER	0	-0.062	-0.035	70.544	0.001	0.001	0.000	0.000	0.000
260	C	387	THR	0	0.011	-0.015	71.281	0.000	0.000	0.000	0.000	0.000
261	C	388	GLN	0	-0.006	0.013	73.640	0.000	0.000	0.000	0.000	0.000
262	C	389	ASP	-1	-0.749	-0.834	75.422	-0.012	-0.012	0.000	0.000	0.000
263	C	390	PHE	0	0.013	-0.006	74.622	0.000	0.000	0.000	0.000	0.000
264	C	391	ASN	0	-0.014	-0.009	76.254	0.000	0.000	0.000	0.000	0.000
265	C	392	MET	0	0.022	0.026	79.428	0.000	0.000	0.000	0.000	0.000
266	C	393	ALA	0	-0.022	-0.020	81.109	0.000	0.000	0.000	0.000	0.000
267	C	394	ALA	0	-0.004	-0.004	82.214	0.000	0.000	0.000	0.000	0.000
268	C	395	ASP	-1	-0.917	-0.949	82.912	-0.012	-0.012	0.000	0.000	0.000
269	C	396	ILE	0	-0.098	-0.041	85.428	0.000	0.000	0.000	0.000	0.000
270	C	397	ASP	-1	-0.786	-0.883	87.012	-0.009	-0.009	0.000	0.000	0.000
271	C	398	PRO	0	0.060	0.047	87.517	0.000	0.000	0.000	0.000	0.000
272	C	399	GLN	0	-0.013	-0.006	88.226	0.000	0.000	0.000	0.000	0.000
273	C	400	ASN	0	-0.034	-0.027	86.511	0.000	0.000	0.000	0.000	0.000
274	C	401	ALA	0	0.062	0.018	85.918	0.000	0.000	0.000	0.000	0.000
275	C	402	ASP	-1	-0.669	-0.780	83.566	-0.010	-0.010	0.000	0.000	0.000
276	C	403	VAL	0	-0.027	-0.011	81.138	0.000	0.000	0.000	0.000	0.000
277	C	404	TYR	0	-0.043	-0.037	80.362	-0.001	-0.001	0.000	0.000	0.000
278	C	405	HIS	0	-0.060	-0.039	80.055	0.000	0.000	0.000	0.000	0.000
279	C	406	HIS	0	-0.031	-0.038	77.648	-0.001	-0.001	0.000	0.000	0.000
280	C	407	ARG	1	0.790	0.871	75.921	0.013	0.013	0.000	0.000	0.000
281	C	408	GLY	0	0.073	0.027	74.965	-0.001	-0.001	0.000	0.000	0.000
282	C	409	GLN	0	0.017	0.007	74.216	-0.001	-0.001	0.000	0.000	0.000
283	C	410	LEU	0	-0.017	-0.007	70.655	-0.001	-0.001	0.000	0.000	0.000
284	C	411	LYS	1	0.791	0.899	70.215	0.016	0.016	0.000	0.000	0.000
285	C	412	ILE	0	0.016	0.014	70.036	-0.001	-0.001	0.000	0.000	0.000
286	C	413	LEU	0	-0.037	-0.009	67.301	-0.001	-0.001	0.000	0.000	0.000
287	C	414	LEU	0	-0.054	-0.023	65.796	-0.001	-0.001	0.000	0.000	0.000
288	C	415	ASP	-1	-0.875	-0.934	64.711	-0.021	-0.021	0.000	0.000	0.000
289	C	416	GLN	0	0.017	0.015	67.153	0.000	0.000	0.000	0.000	0.000
290	C	417	VAL	0	0.031	-0.003	69.225	0.001	0.001	0.000	0.000	0.000
291	C	418	GLU	-1	-0.950	-0.976	71.876	-0.017	-0.017	0.000	0.000	0.000
292	C	419	GLU	-1	-0.758	-0.863	72.372	-0.016	-0.016	0.000	0.000	0.000
293	C	420	ALA	0	0.006	0.010	73.567	0.000	0.000	0.000	0.000	0.000
294	C	421	VAL	0	-0.022	-0.011	75.590	0.001	0.001	0.000	0.000	0.000
295	C	422	ALA	0	0.038	0.036	78.057	0.000	0.000	0.000	0.000	0.000
296	C	423	ASP	-1	-0.717	-0.817	78.213	-0.013	-0.013	0.000	0.000	0.000
297	C	424	PHE	0	-0.028	-0.034	76.147	0.000	0.000	0.000	0.000	0.000
298	C	425	ASP	-1	-0.749	-0.865	80.996	-0.012	-0.012	0.000	0.000	0.000
299	C	426	GLU	-1	-0.792	-0.833	83.441	-0.011	-0.011	0.000	0.000	0.000
300	C	427	CYS	0	-0.075	-0.021	82.626	0.000	0.000	0.000	0.000	0.000
301	C	428	ILE	0	-0.032	-0.008	83.789	0.000	0.000	0.000	0.000	0.000
302	C	429	ARG	1	0.783	0.864	87.029	0.011	0.011	0.000	0.000	0.000
303	C	430	LEU	0	-0.044	-0.017	87.421	0.000	0.000	0.000	0.000	0.000
304	C	431	ARG	1	0.806	0.885	84.677	0.011	0.011	0.000	0.000	0.000
305	C	432	PRO	0	0.064	0.055	89.138	0.000	0.000	0.000	0.000	0.000
306	C	433	GLU	-1	-0.801	-0.881	91.125	-0.009	-0.009	0.000	0.000	0.000
307	C	434	SER	0	-0.069	-0.018	86.529	0.000	0.000	0.000	0.000	0.000
308	C	435	ALA	0	0.066	0.024	85.951	0.000	0.000	0.000	0.000	0.000
309	C	436	LEU	0	-0.006	0.000	79.506	0.000	0.000	0.000	0.000	0.000
310	C	437	ALA	0	0.043	0.040	81.761	0.000	0.000	0.000	0.000	0.000
311	C	438	GLN	0	0.036	0.023	82.525	0.000	0.000	0.000	0.000	0.000
312	C	439	ALA	0	0.004	0.003	80.001	0.000	0.000	0.000	0.000	0.000
313	C	440	GLN	0	0.030	0.005	77.930	0.000	0.000	0.000	0.000	0.000
314	C	441	LYS	1	0.845	0.909	77.564	0.012	0.012	0.000	0.000	0.000
315	C	442	CYS	0	-0.023	0.003	77.886	0.000	0.000	0.000	0.000	0.000
316	C	443	PHE	0	0.024	0.005	69.893	0.000	0.000	0.000	0.000	0.000
317	C	444	ALA	0	-0.006	-0.009	73.728	-0.001	-0.001	0.000	0.000	0.000
318	C	445	LEU	0	-0.017	-0.016	74.163	0.000	0.000	0.000	0.000	0.000
319	C	446	TYR	0	-0.049	-0.044	67.842	0.000	0.000	0.000	0.000	0.000
320	C	447	ARG	1	0.889	0.951	64.674	0.018	0.018	0.000	0.000	0.000
321	C	448	GLN	0	0.026	0.030	69.439	0.000	0.000	0.000	0.000	0.000
322	C	449	ALA	0	-0.014	-0.005	70.649	0.000	0.000	0.000	0.000	0.000
323	C	450	TYR	0	-0.061	-0.037	63.194	-0.001	-0.001	0.000	0.000	0.000
324	C	451	THR	0	-0.014	-0.024	65.292	-0.001	-0.001	0.000	0.000	0.000
325	C	452	GLY	0	-0.012	0.009	65.588	-0.001	-0.001	0.000	0.000	0.000
326	C	453	ASN	0	-0.067	-0.024	63.784	-0.001	-0.001	0.000	0.000	0.000
327	C	454	ASN	0	0.075	0.070	66.827	0.000	0.000	0.000	0.000	0.000
328	C	455	SER	0	0.070	0.005	68.474	0.000	0.000	0.000	0.000	0.000
329	C	456	SER	0	-0.077	-0.053	70.728	0.001	0.001	0.000	0.000	0.000
330	C	457	GLN	0	0.025	-0.001	73.236	0.000	0.000	0.000	0.000	0.000
331	C	458	ILE	0	0.035	0.029	68.208	0.001	0.001	0.000	0.000	0.000
332	C	459	GLN	0	0.006	-0.012	72.632	0.001	0.001	0.000	0.000	0.000
333	C	460	ALA	0	-0.039	-0.008	75.031	0.001	0.001	0.000	0.000	0.000
334	C	461	ALA	0	0.031	0.015	74.806	0.000	0.000	0.000	0.000	0.000
335	C	462	MET	0	-0.027	-0.009	71.671	0.000	0.000	0.000	0.000	0.000
336	C	463	LYS	1	0.915	0.953	75.889	0.014	0.014	0.000	0.000	0.000
337	C	464	GLY	0	0.047	0.031	79.105	0.000	0.000	0.000	0.000	0.000
338	C	465	PHE	0	0.057	0.015	73.923	0.000	0.000	0.000	0.000	0.000
339	C	466	GLU	-1	-0.852	-0.919	79.265	-0.012	-0.012	0.000	0.000	0.000
340	C	467	GLU	-1	-0.820	-0.875	81.375	-0.011	-0.011	0.000	0.000	0.000
341	C	468	VAL	0	-0.013	-0.001	81.645	0.000	0.000	0.000	0.000	0.000
342	C	469	ILE	0	-0.010	-0.004	80.088	0.000	0.000	0.000	0.000	0.000
343	C	470	LYS	1	0.791	0.888	83.533	0.011	0.011	0.000	0.000	0.000
344	C	471	LYS	1	0.796	0.893	86.718	0.011	0.011	0.000	0.000	0.000
345	C	472	PHE	0	-0.043	-0.029	85.671	0.000	0.000	0.000	0.000	0.000
346	C	473	PRO	0	0.057	0.043	85.421	0.000	0.000	0.000	0.000	0.000
347	C	474	ARG	1	0.958	0.972	85.491	0.009	0.009	0.000	0.000	0.000
348	C	475	CYS	0	-0.065	-0.017	83.062	0.000	0.000	0.000	0.000	0.000
349	C	476	ALA	0	0.057	0.025	79.810	0.000	0.000	0.000	0.000	0.000
350	C	477	GLU	-1	-0.693	-0.821	75.842	-0.013	-0.013	0.000	0.000	0.000
351	C	478	GLY	0	0.000	-0.003	77.454	0.000	0.000	0.000	0.000	0.000
352	C	479	TYR	0	-0.054	-0.045	77.900	0.000	0.000	0.000	0.000	0.000
353	C	480	ALA	0	0.026	0.019	74.008	0.000	0.000	0.000	0.000	0.000
354	C	481	LEU	0	-0.031	-0.021	73.078	-0.001	-0.001	0.000	0.000	0.000
355	C	482	TYR	0	0.037	0.015	73.238	0.000	0.000	0.000	0.000	0.000
356	C	483	ALA	0	0.017	0.004	71.896	0.000	0.000	0.000	0.000	0.000
357	C	484	GLN	0	0.004	0.023	65.673	0.000	0.000	0.000	0.000	0.000
358	C	485	ALA	0	0.025	0.011	68.375	-0.001	-0.001	0.000	0.000	0.000
359	C	486	LEU	0	-0.068	-0.035	69.331	0.000	0.000	0.000	0.000	0.000
360	C	487	THR	0	-0.043	-0.032	64.537	0.000	0.000	0.000	0.000	0.000
361	C	488	ASP	-1	-0.850	-0.893	64.592	-0.019	-0.019	0.000	0.000	0.000
362	C	489	GLN	0	-0.062	-0.035	64.731	-0.001	-0.001	0.000	0.000	0.000
363	C	490	GLN	0	-0.030	-0.017	61.710	0.000	0.000	0.000	0.000	0.000
364	C	491	GLN	0	-0.015	0.002	65.482	0.001	0.001	0.000	0.000	0.000
365	C	492	PHE	0	0.069	0.016	62.094	0.001	0.001	0.000	0.000	0.000
366	C	493	GLY	0	0.007	0.006	67.904	0.000	0.000	0.000	0.000	0.000
367	C	494	LYS	1	0.875	0.920	70.580	0.014	0.014	0.000	0.000	0.000
368	C	495	ALA	0	0.033	0.013	69.629	0.000	0.000	0.000	0.000	0.000
369	C	496	ASP	-1	-0.779	-0.888	70.196	-0.013	-0.013	0.000	0.000	0.000
370	C	497	GLU	-1	-0.835	-0.899	71.927	-0.011	-0.011	0.000	0.000	0.000
371	C	498	MET	0	-0.080	-0.024	74.727	0.001	0.001	0.000	0.000	0.000
372	C	499	TYR	0	0.038	0.006	68.816	0.000	0.000	0.000	0.000	0.000
373	C	500	ASP	-1	-0.830	-0.912	74.696	-0.011	-0.011	0.000	0.000	0.000
374	C	501	LYS	1	0.839	0.921	76.940	0.011	0.011	0.000	0.000	0.000
375	C	502	CYS	0	-0.084	-0.040	76.878	0.000	0.000	0.000	0.000	0.000
376	C	503	ILE	0	-0.016	0.009	74.691	0.000	0.000	0.000	0.000	0.000
377	C	504	ASP	-1	-0.893	-0.943	79.119	-0.009	-0.009	0.000	0.000	0.000
378	C	505	LEU	0	-0.143	-0.071	82.137	0.000	0.000	0.000	0.000	0.000
379	C	506	GLU	-1	-0.803	-0.867	80.096	-0.010	-0.010	0.000	0.000	0.000
380	C	507	PRO	0	0.027	0.013	79.974	0.000	0.000	0.000	0.000	0.000
381	C	508	ASP	-1	-0.917	-0.952	79.282	-0.009	-0.009	0.000	0.000	0.000
382	C	509	ASN	0	0.003	0.017	75.977	0.000	0.000	0.000	0.000	0.000
383	C	510	ALA	0	0.057	0.019	72.974	0.000	0.000	0.000	0.000	0.000
384	C	511	THR	0	-0.044	-0.049	71.325	0.000	0.000	0.000	0.000	0.000
385	C	512	THR	0	0.064	0.040	71.082	-0.001	-0.001	0.000	0.000	0.000
386	C	513	TYR	0	0.013	0.011	71.071	0.000	0.000	0.000	0.000	0.000
387	C	514	VAL	0	-0.002	-0.006	66.136	0.000	0.000	0.000	0.000	0.000
388	C	515	HIS	0	-0.024	0.004	66.779	-0.001	-0.001	0.000	0.000	0.000
389	C	516	LYS	1	0.820	0.901	67.426	0.012	0.012	0.000	0.000	0.000
390	C	517	GLY	0	-0.008	-0.004	65.629	0.000	0.000	0.000	0.000	0.000
391	C	518	LEU	0	0.002	-0.014	61.992	-0.001	-0.001	0.000	0.000	0.000
392	C	519	LEU	0	-0.023	-0.002	62.770	-0.001	-0.001	0.000	0.000	0.000
393	C	520	GLN	0	0.011	-0.005	63.458	-0.001	-0.001	0.000	0.000	0.000
394	C	521	LEU	0	-0.024	-0.008	58.049	0.000	0.000	0.000	0.000	0.000
395	C	522	GLN	0	-0.015	-0.003	58.817	0.000	0.000	0.000	0.000	0.000
396	C	523	TRP	0	0.029	0.024	60.095	0.000	0.000	0.000	0.000	0.000
397	C	524	LYS	1	0.837	0.908	60.619	0.015	0.015	0.000	0.000	0.000
398	C	525	GLN	0	-0.012	0.007	55.244	0.000	0.000	0.000	0.000	0.000
399	C	526	ASP	-1	-0.869	-0.917	57.768	-0.014	-0.014	0.000	0.000	0.000
400	C	527	LEU	0	0.011	-0.015	54.663	0.000	0.000	0.000	0.000	0.000
401	C	528	ASP	-1	-0.861	-0.919	59.219	-0.013	-0.013	0.000	0.000	0.000
402	C	529	ARG	1	0.831	0.897	61.683	0.012	0.012	0.000	0.000	0.000
403	C	530	GLY	0	0.010	-0.003	62.583	0.000	0.000	0.000	0.000	0.000
404	C	531	LEU	0	0.018	0.004	60.310	0.000	0.000	0.000	0.000	0.000
405	C	532	GLU	-1	-0.865	-0.903	63.343	-0.010	-0.010	0.000	0.000	0.000
406	C	533	LEU	0	-0.006	-0.010	66.730	0.000	0.000	0.000	0.000	0.000
407	C	534	ILE	0	0.010	0.009	63.603	0.000	0.000	0.000	0.000	0.000
408	C	535	SER	0	-0.038	-0.041	65.796	0.000	0.000	0.000	0.000	0.000
409	C	536	LYS	1	0.822	0.901	67.944	0.010	0.010	0.000	0.000	0.000
410	C	537	ALA	0	0.008	0.015	69.506	0.000	0.000	0.000	0.000	0.000
411	C	538	ILE	0	-0.030	-0.014	66.176	0.000	0.000	0.000	0.000	0.000
412	C	539	GLU	-1	-0.890	-0.934	70.785	-0.008	-0.008	0.000	0.000	0.000
413	C	540	ILE	0	-0.089	-0.022	73.752	0.000	0.000	0.000	0.000	0.000
414	C	541	ASP	-1	-0.839	-0.927	73.698	-0.010	-0.010	0.000	0.000	0.000
415	C	542	ASN	0	0.001	0.013	71.420	0.000	0.000	0.000	0.000	0.000
416	C	543	LYS	1	0.875	0.927	70.786	0.009	0.009	0.000	0.000	0.000
417	C	544	CYS	0	0.013	0.024	69.942	0.000	0.000	0.000	0.000	0.000
418	C	545	ASP	-1	-0.797	-0.899	65.751	-0.013	-0.013	0.000	0.000	0.000
419	C	546	PHE	0	0.045	0.012	64.689	0.000	0.000	0.000	0.000	0.000
420	C	547	ALA	0	0.051	0.025	64.491	-0.001	-0.001	0.000	0.000	0.000
421	C	548	TYR	0	-0.077	-0.056	63.305	0.000	0.000	0.000	0.000	0.000
422	C	549	GLU	-1	-0.761	-0.845	59.648	-0.017	-0.017	0.000	0.000	0.000
423	C	550	THR	0	0.001	-0.004	59.544	-0.001	-0.001	0.000	0.000	0.000
424	C	551	MET	0	-0.013	-0.001	59.911	0.000	0.000	0.000	0.000	0.000
425	C	552	GLY	0	0.000	0.000	57.647	0.000	0.000	0.000	0.000	0.000
426	C	553	THR	0	0.026	0.007	55.350	-0.001	-0.001	0.000	0.000	0.000
427	C	554	ILE	0	-0.017	-0.007	54.988	-0.001	-0.001	0.000	0.000	0.000
428	C	555	GLU	-1	-0.849	-0.912	55.219	-0.014	-0.014	0.000	0.000	0.000
429	C	556	VAL	0	-0.010	0.002	50.032	0.000	0.000	0.000	0.000	0.000
430	C	557	GLN	0	-0.021	-0.009	50.563	-0.001	-0.001	0.000	0.000	0.000
431	C	558	ARG	1	0.796	0.880	51.180	0.014	0.014	0.000	0.000	0.000
432	C	559	GLY	0	-0.005	-0.002	49.129	0.000	0.000	0.000	0.000	0.000
433	C	560	ASN	0	-0.071	-0.024	49.481	0.000	0.000	0.000	0.000	0.000
434	C	561	MET	0	0.055	0.024	47.082	0.000	0.000	0.000	0.000	0.000
435	C	562	GLU	-1	-0.898	-0.948	50.788	-0.013	-0.013	0.000	0.000	0.000
436	C	563	LYS	1	0.814	0.872	52.964	0.012	0.012	0.000	0.000	0.000
437	C	564	ALA	0	0.024	0.021	53.266	0.000	0.000	0.000	0.000	0.000
438	C	565	ILE	0	0.015	0.004	50.631	0.000	0.000	0.000	0.000	0.000
439	C	566	ASP	-1	-0.821	-0.882	55.193	-0.010	-0.010	0.000	0.000	0.000
440	C	567	MET	0	-0.028	0.007	58.410	0.001	0.001	0.000	0.000	0.000
441	C	568	PHE	0	0.073	0.027	53.979	0.000	0.000	0.000	0.000	0.000
442	C	569	ASN	0	-0.044	-0.041	56.607	0.000	0.000	0.000	0.000	0.000
443	C	570	LYS	1	0.820	0.915	60.268	0.011	0.011	0.000	0.000	0.000
444	C	571	ALA	0	0.055	0.033	61.955	0.000	0.000	0.000	0.000	0.000
445	C	572	ILE	0	-0.007	-0.001	58.203	0.000	0.000	0.000	0.000	0.000
446	C	573	ASN	0	-0.060	-0.034	62.812	0.000	0.000	0.000	0.000	0.000
447	C	574	LEU	0	-0.027	-0.004	65.809	0.001	0.001	0.000	0.000	0.000
448	C	575	ALA	0	-0.020	0.015	64.548	0.000	0.000	0.000	0.000	0.000
449	C	576	LYS	1	0.871	0.951	66.670	0.011	0.011	0.000	0.000	0.000
450	C	577	SER	0	-0.015	-0.032	66.342	0.000	0.000	0.000	0.000	0.000
451	C	578	GLU	-1	-0.775	-0.887	62.506	-0.015	-0.015	0.000	0.000	0.000
452	C	579	MET	0	-0.053	-0.020	61.220	-0.001	-0.001	0.000	0.000	0.000
453	C	580	GLU	-1	-0.761	-0.844	61.106	-0.015	-0.015	0.000	0.000	0.000
454	C	581	MET	0	-0.019	0.007	61.090	0.000	0.000	0.000	0.000	0.000
455	C	582	ALA	0	-0.011	-0.012	57.778	0.000	0.000	0.000	0.000	0.000
456	C	583	HIS	0	-0.067	-0.023	56.238	-0.001	-0.001	0.000	0.000	0.000
457	C	584	LEU	0	0.050	0.027	56.296	-0.001	-0.001	0.000	0.000	0.000
458	C	585	TYR	0	0.007	-0.012	55.459	0.000	0.000	0.000	0.000	0.000
459	C	586	SER	0	-0.007	-0.020	52.472	0.000	0.000	0.000	0.000	0.000
460	C	587	LEU	0	0.014	0.026	51.547	-0.001	-0.001	0.000	0.000	0.000
461	C	588	CYS	0	-0.070	-0.026	52.005	0.000	0.000	0.000	0.000	0.000
462	C	589	ASP	-1	-0.807	-0.889	48.911	-0.019	-0.019	0.000	0.000	0.000
463	C	590	ALA	0	0.000	0.002	47.356	-0.001	-0.001	0.000	0.000	0.000
464	C	591	ALA	0	0.032	0.016	46.975	-0.001	-0.001	0.000	0.000	0.000
465	C	592	HIS	0	-0.046	-0.027	46.135	0.000	0.000	0.000	0.000	0.000
466	C	593	ALA	0	0.046	0.019	43.534	0.000	0.000	0.000	0.000	0.000
467	C	594	GLN	0	0.038	0.006	42.568	0.000	0.000	0.000	0.000	0.000
468	C	595	THR	0	-0.019	-0.004	42.527	0.000	0.000	0.000	0.000	0.000
469	C	596	GLU	-1	-0.792	-0.854	41.067	-0.017	-0.017	0.000	0.000	0.000
470	C	597	VAL	0	-0.019	-0.007	37.489	-0.001	-0.001	0.000	0.000	0.000
471	C	598	ALA	0	0.048	0.014	37.959	-0.001	-0.001	0.000	0.000	0.000
472	C	599	LYS	1	0.797	0.903	38.987	0.016	0.016	0.000	0.000	0.000
473	C	600	LYS	1	0.770	0.892	33.794	0.027	0.027	0.000	0.000	0.000
474	C	601	NME	0	0.013	0.022	34.136	-0.001	-0.001	0.000	0.000	0.000
475	B	42	ACE	0	0.021	0.000	57.602	0.000	0.000	0.000	0.000	0.000
476	B	43	PRO	0	-0.042	-0.017	56.400	0.001	0.001	0.000	0.000	0.000
477	B	44	ILE	0	0.050	0.021	59.402	0.000	0.000	0.000	0.000	0.000
478	B	45	ILE	0	-0.007	0.019	59.298	0.000	0.000	0.000	0.000	0.000
479	B	46	LEU	0	-0.017	-0.001	63.689	0.000	0.000	0.000	0.000	0.000
480	B	47	ARG	1	0.907	0.955	67.501	0.013	0.013	0.000	0.000	0.000
481	B	48	LEU	0	-0.020	-0.016	69.359	0.000	0.000	0.000	0.000	0.000
482	B	49	GLY	0	0.018	-0.005	72.791	0.000	0.000	0.000	0.000	0.000
483	B	50	SER	0	-0.023	0.005	72.125	0.000	0.000	0.000	0.000	0.000
484	B	51	PRO	0	0.040	0.025	73.956	0.000	0.000	0.000	0.000	0.000
485	B	52	LEU	0	0.007	-0.002	71.888	0.000	0.000	0.000	0.000	0.000
486	B	53	SER	0	-0.003	-0.039	71.213	-0.001	-0.001	0.000	0.000	0.000
487	B	54	LEU	0	-0.004	0.007	68.654	0.000	0.000	0.000	0.000	0.000
488	B	55	ASN	0	-0.008	-0.020	68.198	-0.001	-0.001	0.000	0.000	0.000
489	B	56	MET	0	-0.026	-0.010	66.458	-0.001	-0.001	0.000	0.000	0.000
490	B	57	ALA	0	0.029	0.019	65.296	-0.001	-0.001	0.000	0.000	0.000
491	B	58	ARG	1	0.790	0.872	60.437	0.017	0.017	0.000	0.000	0.000
492	B	59	LYS	1	0.856	0.927	61.037	0.019	0.019	0.000	0.000	0.000
493	B	60	THR	0	0.000	0.000	59.918	-0.001	-0.001	0.000	0.000	0.000
494	B	61	LEU	0	-0.016	-0.003	59.301	-0.001	-0.001	0.000	0.000	0.000
495	B	62	ASN	0	0.043	0.005	57.065	0.000	0.000	0.000	0.000	0.000
496	B	63	SER	0	-0.001	0.018	55.334	-0.001	-0.001	0.000	0.000	0.000
497	B	64	LEU	0	-0.041	-0.045	54.485	-0.001	-0.001	0.000	0.000	0.000
498	B	65	GLU	-1	-0.773	-0.892	54.196	-0.020	-0.020	0.000	0.000	0.000
499	B	66	ASP	-1	-0.927	-0.954	50.734	-0.027	-0.027	0.000	0.000	0.000
500	B	67	LYS	1	0.871	0.925	49.644	0.023	0.023	0.000	0.000	0.000
501	B	68	ALA	0	0.038	0.026	49.874	-0.001	-0.001	0.000	0.000	0.000
502	B	69	PHE	0	-0.019	-0.017	47.367	0.000	0.000	0.000	0.000	0.000
503	B	70	GLN	0	-0.049	-0.025	45.363	-0.001	-0.001	0.000	0.000	0.000
504	B	71	LEU	0	-0.079	-0.025	45.426	-0.001	-0.001	0.000	0.000	0.000
505	B	72	THR	0	0.029	0.030	44.841	0.002	0.002	0.000	0.000	0.000
506	B	73	PRO	0	0.053	0.012	44.606	-0.002	-0.002	0.000	0.000	0.000
507	B	74	ILE	0	0.010	-0.004	40.288	-0.002	-0.002	0.000	0.000	0.000
508	B	75	ALA	0	-0.019	-0.014	40.201	-0.002	-0.002	0.000	0.000	0.000
509	B	76	VAL	0	0.001	0.008	40.396	-0.003	-0.003	0.000	0.000	0.000
510	B	77	GLN	0	-0.034	-0.018	38.862	-0.001	-0.001	0.000	0.000	0.000
511	B	78	MET	0	-0.054	-0.009	35.083	-0.001	-0.001	0.000	0.000	0.000
512	B	79	NME	0	-0.026	-0.002	33.878	-0.003	-0.003	0.000	0.000	0.000
513	C	701	HOH	0	0.005	0.001	93.111	0.000	0.000	0.000	0.000	0.000
514	C	702	HOH	0	-0.038	-0.029	68.728	0.000	0.000	0.000	0.000	0.000
515	C	703	HOH	0	-0.004	-0.005	35.437	0.000	0.000	0.000	0.000	0.000
516	C	704	HOH	0	-0.017	-0.024	87.273	0.000	0.000	0.000	0.000	0.000
517	C	705	HOH	0	-0.018	-0.027	39.765	-0.001	-0.001	0.000	0.000	0.000
518	C	706	HOH	0	-0.044	-0.044	68.979	0.000	0.000	0.000	0.000	0.000
519	C	707	HOH	0	-0.036	-0.042	83.333	0.000	0.000	0.000	0.000	0.000
520	C	708	HOH	0	-0.007	-0.017	74.936	0.000	0.000	0.000	0.000	0.000
521	C	709	HOH	0	-0.016	-0.025	87.499	0.000	0.000	0.000	0.000	0.000
522	C	710	HOH	0	-0.069	-0.057	82.273	0.000	0.000	0.000	0.000	0.000
523	C	711	HOH	0	0.022	0.010	62.870	0.000	0.000	0.000	0.000	0.000
524	C	712	HOH	0	0.016	0.000	82.603	0.000	0.000	0.000	0.000	0.000
525	C	713	HOH	0	-0.048	-0.035	58.586	0.000	0.000	0.000	0.000	0.000
526	C	714	HOH	0	-0.034	-0.038	79.352	0.000	0.000	0.000	0.000	0.000
527	C	715	HOH	0	-0.025	-0.026	35.527	0.001	0.001	0.000	0.000	0.000
528	C	716	HOH	0	-0.036	-0.044	87.157	0.000	0.000	0.000	0.000	0.000
529	C	717	HOH	0	-0.019	-0.014	80.662	0.000	0.000	0.000	0.000	0.000
530	C	718	HOH	0	-0.009	-0.024	39.246	0.001	0.001	0.000	0.000	0.000
531	C	719	HOH	0	-0.057	-0.040	79.549	0.000	0.000	0.000	0.000	0.000
532	C	720	HOH	0	-0.012	-0.017	85.911	0.000	0.000	0.000	0.000	0.000
533	C	721	HOH	0	0.044	0.031	28.344	0.001	0.001	0.000	0.000	0.000
534	C	722	HOH	0	-0.006	-0.011	80.606	0.000	0.000	0.000	0.000	0.000
535	C	723	HOH	0	0.006	0.005	88.367	0.000	0.000	0.000	0.000	0.000
536	C	724	HOH	0	-0.027	-0.029	84.066	0.000	0.000	0.000	0.000	0.000
537	C	725	HOH	0	-0.038	-0.026	87.330	0.000	0.000	0.000	0.000	0.000
538	C	726	HOH	0	-0.035	-0.035	69.063	0.000	0.000	0.000	0.000	0.000
539	C	727	HOH	0	-0.052	-0.039	91.840	0.000	0.000	0.000	0.000	0.000
540	C	728	HOH	0	-0.028	-0.017	90.806	0.000	0.000	0.000	0.000	0.000
541	C	729	HOH	0	-0.036	-0.029	73.133	0.000	0.000	0.000	0.000	0.000
542	C	730	HOH	0	-0.029	-0.037	83.507	0.000	0.000	0.000	0.000	0.000
543	C	731	HOH	0	-0.029	-0.022	36.400	-0.001	-0.001	0.000	0.000	0.000
544	C	732	HOH	0	-0.012	-0.026	91.286	0.000	0.000	0.000	0.000	0.000
545	C	733	HOH	0	-0.033	-0.036	85.498	0.000	0.000	0.000	0.000	0.000
546	C	734	HOH	0	0.010	-0.005	87.968	0.000	0.000	0.000	0.000	0.000
547	C	735	HOH	0	-0.052	-0.038	64.506	0.000	0.000	0.000	0.000	0.000
548	C	736	HOH	0	-0.063	-0.045	38.793	0.000	0.000	0.000	0.000	0.000
549	C	737	HOH	0	-0.026	-0.030	44.451	0.000	0.000	0.000	0.000	0.000
550	C	738	HOH	0	-0.018	-0.030	77.177	0.000	0.000	0.000	0.000	0.000
551	C	739	HOH	0	-0.006	-0.011	54.892	0.000	0.000	0.000	0.000	0.000
552	C	740	HOH	0	0.009	-0.001	89.545	0.000	0.000	0.000	0.000	0.000
553	C	741	HOH	0	-0.023	-0.033	77.937	0.000	0.000	0.000	0.000	0.000
554	C	742	HOH	0	-0.031	-0.031	74.067	0.000	0.000	0.000	0.000	0.000
555	C	743	HOH	0	-0.024	-0.031	82.180	0.000	0.000	0.000	0.000	0.000
556	C	744	HOH	0	-0.013	-0.011	47.982	0.000	0.000	0.000	0.000	0.000
557	C	745	HOH	0	0.023	0.013	38.885	-0.001	-0.001	0.000	0.000	0.000
558	C	746	HOH	0	-0.008	-0.012	82.719	0.000	0.000	0.000	0.000	0.000
559	C	747	HOH	0	-0.020	-0.021	80.847	0.000	0.000	0.000	0.000	0.000
560	C	748	HOH	0	0.043	0.028	76.260	0.000	0.000	0.000	0.000	0.000
561	C	749	HOH	0	0.047	0.027	22.153	-0.004	-0.004	0.000	0.000	0.000
562	C	750	HOH	0	0.017	0.013	87.051	0.000	0.000	0.000	0.000	0.000
563	C	751	HOH	0	-0.012	-0.017	22.968	-0.002	-0.002	0.000	0.000	0.000
564	C	752	HOH	0	-0.061	-0.043	82.963	0.000	0.000	0.000	0.000	0.000
565	C	753	HOH	0	-0.017	-0.009	36.521	0.001	0.001	0.000	0.000	0.000
566	C	754	HOH	0	-0.019	-0.023	57.131	0.000	0.000	0.000	0.000	0.000
567	C	755	HOH	0	0.030	0.024	86.911	0.000	0.000	0.000	0.000	0.000
568	C	756	HOH	0	-0.007	-0.023	90.613	0.000	0.000	0.000	0.000	0.000
569	C	757	HOH	0	0.011	-0.001	87.426	0.000	0.000	0.000	0.000	0.000
570	C	758	HOH	0	-0.031	-0.022	85.942	0.000	0.000	0.000	0.000	0.000
571	C	759	HOH	0	0.038	0.025	21.014	-0.002	-0.002	0.000	0.000	0.000
572	B	101	HOH	0	-0.018	-0.028	76.643	0.000	0.000	0.000	0.000	0.000
573	B	102	HOH	0	-0.032	-0.036	65.671	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:108:ACE )