FMO DATABASE

FMODB ID: Q86NY

Calculation Name: 6XDC-AB-EM158

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6XDC

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTC3

Base Structure: ElectronMicroscopy

Registration Date: 2020-09-18

Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHside
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	398
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6828255.21357
FMO2-HF: Nuclear repulsion	6668675.356806
FMO2-HF: Total energy	-159579.856764
FMO2-MP2: Total energy	-160045.726667

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:40:SER )

Summations of interaction energy for fragment #1(A:40:SER )

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.
37.468	38.817	0.006	-0.488	-0.868	-0.001

Interaction energy analysis for fragmet #1(A:40:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.925

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	42	PRO	0	0.017	0.025	3.674	-0.908	0.441	0.006	-0.488	-0.868	-0.001
4	A	43	PHE	0	0.088	0.030	5.273	4.063	4.063	0.000	0.000	0.000	0.000
5	A	44	GLY	0	0.012	0.008	8.411	2.632	2.632	0.000	0.000	0.000	0.000
6	A	45	TRP	0	0.039	0.009	9.712	2.952	2.952	0.000	0.000	0.000	0.000
7	A	46	LEU	0	-0.001	0.014	11.692	1.753	1.753	0.000	0.000	0.000	0.000
8	A	47	ILE	0	0.014	0.007	13.381	1.621	1.621	0.000	0.000	0.000	0.000
9	A	48	VAL	0	0.038	0.021	15.084	1.268	1.268	0.000	0.000	0.000	0.000
10	A	49	GLY	0	0.010	0.010	16.309	1.041	1.041	0.000	0.000	0.000	0.000
11	A	50	VAL	0	0.000	-0.007	17.372	1.050	1.050	0.000	0.000	0.000	0.000
12	A	51	ALA	0	0.008	0.013	19.580	0.907	0.907	0.000	0.000	0.000	0.000
13	A	52	LEU	0	0.013	0.000	20.052	0.852	0.852	0.000	0.000	0.000	0.000
14	A	53	LEU	0	-0.010	-0.002	21.944	0.708	0.708	0.000	0.000	0.000	0.000
15	A	54	ALA	0	0.021	0.010	23.687	0.683	0.683	0.000	0.000	0.000	0.000
16	A	55	VAL	0	0.012	0.022	25.640	0.653	0.653	0.000	0.000	0.000	0.000
17	A	56	PHE	0	0.012	-0.003	25.713	0.576	0.576	0.000	0.000	0.000	0.000
18	A	57	GLN	0	0.022	0.009	27.771	0.331	0.331	0.000	0.000	0.000	0.000
19	A	58	SER	0	-0.017	-0.018	29.294	0.479	0.479	0.000	0.000	0.000	0.000
20	A	59	ALA	0	0.011	0.016	31.377	0.377	0.377	0.000	0.000	0.000	0.000
21	A	60	SER	0	-0.081	-0.060	32.156	0.358	0.358	0.000	0.000	0.000	0.000
22	A	61	LYS	1	0.916	0.954	32.507	9.786	9.786	0.000	0.000	0.000	0.000
23	A	62	ILE	0	-0.030	-0.003	35.856	0.260	0.260	0.000	0.000	0.000	0.000
24	A	63	ILE	0	-0.024	0.004	36.646	0.197	0.197	0.000	0.000	0.000	0.000
25	A	64	THR	0	-0.022	-0.026	39.883	0.109	0.109	0.000	0.000	0.000	0.000
26	A	65	LEU	0	0.000	-0.005	40.308	0.147	0.147	0.000	0.000	0.000	0.000
27	A	66	LYS	1	0.992	1.019	44.162	6.578	6.578	0.000	0.000	0.000	0.000
28	A	67	LYS	1	0.965	0.986	46.604	6.507	6.507	0.000	0.000	0.000	0.000
29	A	68	ARG	1	0.976	0.974	45.639	6.635	6.635	0.000	0.000	0.000	0.000
30	A	69	TRP	0	0.080	0.024	42.064	-0.204	-0.204	0.000	0.000	0.000	0.000
31	A	70	GLN	0	0.015	0.014	41.785	-0.161	-0.161	0.000	0.000	0.000	0.000
32	A	71	LEU	0	0.043	0.031	40.834	-0.231	-0.231	0.000	0.000	0.000	0.000
33	A	72	ALA	0	0.025	0.014	39.981	-0.227	-0.227	0.000	0.000	0.000	0.000
34	A	73	LEU	0	-0.006	0.002	36.429	-0.257	-0.257	0.000	0.000	0.000	0.000
35	A	74	SER	0	-0.035	-0.025	36.086	-0.294	-0.294	0.000	0.000	0.000	0.000
36	A	75	LYS	1	0.830	0.918	35.344	7.947	7.947	0.000	0.000	0.000	0.000
37	A	76	GLY	0	0.027	0.020	33.698	-0.277	-0.277	0.000	0.000	0.000	0.000
38	A	77	VAL	0	0.008	-0.003	31.362	-0.419	-0.419	0.000	0.000	0.000	0.000
39	A	78	HIS	0	0.035	0.008	30.499	-0.661	-0.661	0.000	0.000	0.000	0.000
40	A	79	PHE	0	-0.031	-0.004	28.874	-0.320	-0.320	0.000	0.000	0.000	0.000
41	A	80	VAL	0	0.015	0.010	26.241	-0.463	-0.463	0.000	0.000	0.000	0.000
42	A	81	CYS	0	-0.029	-0.014	25.759	-0.552	-0.552	0.000	0.000	0.000	0.000
43	A	82	ASN	0	-0.037	-0.036	25.461	-0.241	-0.241	0.000	0.000	0.000	0.000
44	A	83	LEU	0	0.018	0.019	23.609	-0.461	-0.461	0.000	0.000	0.000	0.000
45	A	84	LEU	0	-0.009	0.000	21.146	-0.812	-0.812	0.000	0.000	0.000	0.000
46	A	85	LEU	0	-0.006	-0.001	20.426	-0.783	-0.783	0.000	0.000	0.000	0.000
47	A	86	LEU	0	0.008	0.002	20.547	-0.570	-0.570	0.000	0.000	0.000	0.000
48	A	87	PHE	0	0.004	-0.001	14.206	-0.772	-0.772	0.000	0.000	0.000	0.000
49	A	88	VAL	0	0.007	0.000	16.081	-1.327	-1.327	0.000	0.000	0.000	0.000
50	A	89	THR	0	0.037	0.013	15.686	-0.734	-0.734	0.000	0.000	0.000	0.000
51	A	90	VAL	0	0.013	0.023	14.513	-0.702	-0.702	0.000	0.000	0.000	0.000
52	A	91	TYR	0	-0.029	-0.031	8.345	-1.507	-1.507	0.000	0.000	0.000	0.000
53	A	92	SER	0	-0.055	-0.034	11.073	-1.655	-1.655	0.000	0.000	0.000	0.000
54	A	93	HIS	0	0.032	0.029	12.099	-1.049	-1.049	0.000	0.000	0.000	0.000
55	A	94	LEU	0	0.029	0.007	8.893	-0.736	-0.736	0.000	0.000	0.000	0.000
56	A	95	LEU	0	-0.057	-0.028	6.324	-2.897	-2.897	0.000	0.000	0.000	0.000
57	A	96	LEU	0	0.010	-0.001	8.064	-1.112	-1.112	0.000	0.000	0.000	0.000
58	A	97	VAL	0	-0.026	-0.008	9.221	0.608	0.608	0.000	0.000	0.000	0.000
59	A	98	ALA	0	-0.061	-0.029	4.928	-0.369	-0.369	0.000	0.000	0.000	0.000
60	A	99	ALA	0	-0.043	-0.015	7.027	-1.118	-1.118	0.000	0.000	0.000	0.000
61	A	100	GLY	0	0.014	0.021	8.609	1.598	1.598	0.000	0.000	0.000	0.000
62	A	101	LEU	0	-0.048	-0.020	12.256	0.728	0.728	0.000	0.000	0.000	0.000
63	A	102	GLU	-1	-0.875	-0.944	14.675	-13.535	-13.535	0.000	0.000	0.000	0.000
64	A	103	ALA	0	0.020	0.000	18.168	0.004	0.004	0.000	0.000	0.000	0.000
65	A	104	PRO	0	0.031	0.003	21.423	0.168	0.168	0.000	0.000	0.000	0.000
66	A	105	PHE	0	0.014	-0.002	17.672	0.015	0.015	0.000	0.000	0.000	0.000
67	A	106	LEU	0	-0.002	0.003	18.090	-0.122	-0.122	0.000	0.000	0.000	0.000
68	A	107	TYR	0	0.031	0.016	20.370	0.097	0.097	0.000	0.000	0.000	0.000
69	A	108	LEU	0	-0.016	0.011	20.027	0.376	0.376	0.000	0.000	0.000	0.000
70	A	109	TYR	0	-0.004	-0.034	15.910	0.092	0.092	0.000	0.000	0.000	0.000
71	A	110	ALA	0	0.001	0.010	20.762	0.169	0.169	0.000	0.000	0.000	0.000
72	A	111	LEU	0	-0.007	0.002	23.323	0.401	0.401	0.000	0.000	0.000	0.000
73	A	112	VAL	0	-0.016	-0.006	21.624	0.367	0.367	0.000	0.000	0.000	0.000
74	A	113	TYR	0	-0.005	-0.025	16.795	0.280	0.280	0.000	0.000	0.000	0.000
75	A	114	PHE	0	0.018	0.026	23.876	0.366	0.366	0.000	0.000	0.000	0.000
76	A	115	LEU	0	0.020	0.017	27.469	0.393	0.393	0.000	0.000	0.000	0.000
77	A	116	GLN	0	0.013	0.000	24.588	0.517	0.517	0.000	0.000	0.000	0.000
78	A	117	SER	0	-0.060	-0.030	27.479	0.290	0.290	0.000	0.000	0.000	0.000
79	A	118	ILE	0	0.032	0.012	28.995	0.316	0.316	0.000	0.000	0.000	0.000
80	A	119	ASN	0	-0.006	-0.012	29.018	0.653	0.653	0.000	0.000	0.000	0.000
81	A	120	PHE	0	-0.002	0.002	29.214	0.190	0.190	0.000	0.000	0.000	0.000
82	A	121	VAL	0	0.050	0.016	31.293	0.243	0.243	0.000	0.000	0.000	0.000
83	A	122	ARG	1	0.937	0.972	34.037	9.354	9.354	0.000	0.000	0.000	0.000
84	A	123	ILE	0	-0.032	-0.013	31.478	0.236	0.236	0.000	0.000	0.000	0.000
85	A	124	ILE	0	0.020	0.009	33.953	0.224	0.224	0.000	0.000	0.000	0.000
86	A	125	MET	0	-0.009	0.002	36.690	0.322	0.322	0.000	0.000	0.000	0.000
87	A	126	ARG	1	0.823	0.897	38.370	7.923	7.923	0.000	0.000	0.000	0.000
88	A	127	LEU	0	-0.008	-0.003	35.930	0.173	0.173	0.000	0.000	0.000	0.000
89	A	128	TRP	0	-0.002	0.008	40.240	0.164	0.164	0.000	0.000	0.000	0.000
90	A	129	LEU	0	-0.002	-0.005	42.744	0.175	0.175	0.000	0.000	0.000	0.000
91	A	130	CYS	0	-0.102	-0.047	42.838	0.126	0.126	0.000	0.000	0.000	0.000
92	A	131	TRP	0	0.015	0.005	44.414	0.142	0.142	0.000	0.000	0.000	0.000
93	A	132	LYS	1	0.828	0.925	46.148	6.717	6.717	0.000	0.000	0.000	0.000
94	A	133	CYS	0	-0.031	-0.026	48.273	0.152	0.152	0.000	0.000	0.000	0.000
95	A	134	ARG	1	0.855	0.935	48.975	6.159	6.159	0.000	0.000	0.000	0.000
96	A	135	SER	0	0.091	0.058	48.676	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	136	LYS	1	0.969	0.960	43.153	7.273	7.273	0.000	0.000	0.000	0.000
98	A	137	ASN	0	-0.005	-0.006	44.323	-0.331	-0.331	0.000	0.000	0.000	0.000
99	A	138	PRO	0	0.035	0.026	43.969	-0.117	-0.117	0.000	0.000	0.000	0.000
100	A	139	LEU	0	-0.002	-0.004	37.949	-0.165	-0.165	0.000	0.000	0.000	0.000
101	A	140	LEU	0	-0.057	-0.022	40.164	-0.202	-0.202	0.000	0.000	0.000	0.000
102	A	141	TYR	0	0.039	-0.007	42.348	-0.122	-0.122	0.000	0.000	0.000	0.000
103	A	142	ASP	-1	-0.907	-0.949	39.566	-8.181	-8.181	0.000	0.000	0.000	0.000
104	A	143	ALA	0	0.015	0.038	42.894	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	144	ASN	0	-0.025	-0.011	45.492	-0.228	-0.228	0.000	0.000	0.000	0.000
106	A	145	TYR	0	-0.031	-0.003	47.000	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	146	PHE	0	-0.008	-0.016	45.675	-0.094	-0.094	0.000	0.000	0.000	0.000
108	A	147	LEU	0	0.032	0.033	51.140	0.022	0.022	0.000	0.000	0.000	0.000
109	A	148	CYS	0	-0.082	-0.037	53.440	-0.065	-0.065	0.000	0.000	0.000	0.000
110	A	149	TRP	0	0.069	0.028	55.567	0.053	0.053	0.000	0.000	0.000	0.000
111	A	150	HIS	0	-0.071	-0.041	57.558	0.022	0.022	0.000	0.000	0.000	0.000
112	A	151	THR	0	-0.029	-0.033	58.765	0.148	0.148	0.000	0.000	0.000	0.000
113	A	152	ASN	0	-0.007	-0.016	59.631	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	153	CYS	0	-0.009	0.012	59.712	0.002	0.002	0.000	0.000	0.000	0.000
115	A	154	TYR	0	-0.051	-0.030	52.631	-0.143	-0.143	0.000	0.000	0.000	0.000
116	A	155	ASP	-1	-0.749	-0.825	53.685	-5.798	-5.798	0.000	0.000	0.000	0.000
117	A	156	TYR	0	-0.005	-0.004	53.619	-0.110	-0.110	0.000	0.000	0.000	0.000
118	A	157	CYS	0	-0.114	-0.055	50.217	-0.105	-0.105	0.000	0.000	0.000	0.000
119	A	158	ILE	0	0.080	0.053	51.398	-0.152	-0.152	0.000	0.000	0.000	0.000
120	A	159	PRO	0	-0.069	-0.038	48.922	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	160	TYR	0	0.033	0.002	50.681	0.098	0.098	0.000	0.000	0.000	0.000
122	A	161	ASN	0	-0.045	-0.030	49.433	-0.291	-0.291	0.000	0.000	0.000	0.000
123	A	162	SER	0	-0.061	-0.053	50.792	-0.107	-0.107	0.000	0.000	0.000	0.000
124	A	163	VAL	0	0.001	0.009	53.286	0.043	0.043	0.000	0.000	0.000	0.000
125	A	164	THR	0	0.027	0.023	56.191	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	165	SER	0	-0.002	0.008	59.203	0.072	0.072	0.000	0.000	0.000	0.000
127	A	166	SER	0	0.045	0.029	62.206	0.081	0.081	0.000	0.000	0.000	0.000
128	A	167	ILE	0	-0.075	-0.030	58.371	-0.109	-0.109	0.000	0.000	0.000	0.000
129	A	168	VAL	0	0.039	0.024	62.116	0.079	0.079	0.000	0.000	0.000	0.000
130	A	169	ILE	0	-0.049	-0.018	60.463	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	170	THR	0	-0.001	0.004	62.356	0.083	0.083	0.000	0.000	0.000	0.000
132	A	171	SER	0	-0.014	-0.010	62.747	-0.096	-0.096	0.000	0.000	0.000	0.000
133	A	172	GLY	0	0.019	0.008	64.243	0.088	0.088	0.000	0.000	0.000	0.000
134	A	173	ASP	-1	-0.838	-0.924	66.012	-4.632	-4.632	0.000	0.000	0.000	0.000
135	A	174	GLY	0	-0.037	-0.013	67.862	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	175	THR	0	0.008	0.002	68.459	0.071	0.071	0.000	0.000	0.000	0.000
137	A	176	THR	0	0.008	-0.024	67.882	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	177	SER	0	-0.010	0.004	66.871	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	178	PRO	0	-0.020	-0.008	65.034	-0.086	-0.086	0.000	0.000	0.000	0.000
140	A	179	ILE	0	-0.023	-0.012	60.712	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	180	SER	0	-0.053	-0.013	64.046	0.041	0.041	0.000	0.000	0.000	0.000
142	A	181	GLU	-1	-0.934	-0.967	59.260	-5.569	-5.569	0.000	0.000	0.000	0.000
143	A	182	HIS	0	0.016	0.030	63.647	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	183	ASP	-1	-0.850	-0.927	59.628	-5.447	-5.447	0.000	0.000	0.000	0.000
145	A	184	TYR	0	0.028	0.016	59.287	0.082	0.082	0.000	0.000	0.000	0.000
146	A	185	GLN	0	-0.047	-0.035	57.814	-0.167	-0.167	0.000	0.000	0.000	0.000
147	A	186	ILE	0	0.041	0.016	56.527	0.081	0.081	0.000	0.000	0.000	0.000
148	A	187	GLY	0	0.014	0.001	55.856	-0.122	-0.122	0.000	0.000	0.000	0.000
149	A	188	GLY	0	0.038	0.019	55.130	-0.091	-0.091	0.000	0.000	0.000	0.000
150	A	189	TYR	0	-0.101	-0.047	49.102	-0.171	-0.171	0.000	0.000	0.000	0.000
151	A	190	THR	0	0.026	0.008	53.661	0.125	0.125	0.000	0.000	0.000	0.000
152	A	191	GLU	-1	-0.828	-0.900	52.484	-6.372	-6.372	0.000	0.000	0.000	0.000
153	A	192	LYS	1	0.932	0.969	55.759	5.611	5.611	0.000	0.000	0.000	0.000
154	A	193	TRP	0	-0.020	-0.007	58.280	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	194	GLU	-1	-0.904	-0.958	58.286	-5.547	-5.547	0.000	0.000	0.000	0.000
156	A	195	SER	0	-0.051	-0.036	61.701	0.048	0.048	0.000	0.000	0.000	0.000
157	A	196	GLY	0	0.008	0.006	63.614	0.095	0.095	0.000	0.000	0.000	0.000
158	A	197	VAL	0	0.013	0.025	63.659	-0.102	-0.102	0.000	0.000	0.000	0.000
159	A	198	LYS	1	0.881	0.922	62.941	5.173	5.173	0.000	0.000	0.000	0.000
160	A	199	ASP	-1	-0.822	-0.900	65.208	-4.789	-4.789	0.000	0.000	0.000	0.000
161	A	200	CYS	0	-0.035	-0.006	63.415	0.013	0.013	0.000	0.000	0.000	0.000
162	A	201	VAL	0	-0.024	0.001	59.552	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	202	VAL	0	0.010	-0.001	55.690	0.021	0.021	0.000	0.000	0.000	0.000
164	A	203	LEU	0	-0.012	0.006	53.669	-0.106	-0.106	0.000	0.000	0.000	0.000
165	A	204	HIS	0	0.062	0.018	50.183	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	205	SER	0	0.003	-0.016	47.503	-0.116	-0.116	0.000	0.000	0.000	0.000
167	A	206	TYR	0	-0.039	-0.009	40.678	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	207	PHE	0	0.019	-0.012	42.186	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	208	THR	0	0.033	0.022	47.947	0.033	0.033	0.000	0.000	0.000	0.000
170	A	209	SER	0	0.002	-0.024	51.319	-0.118	-0.118	0.000	0.000	0.000	0.000
171	A	210	ASP	-1	-0.912	-0.933	54.207	-5.698	-5.698	0.000	0.000	0.000	0.000
172	A	211	TYR	0	0.016	0.001	57.335	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	212	TYR	0	0.030	0.002	57.841	0.032	0.032	0.000	0.000	0.000	0.000
174	A	213	GLN	0	0.044	0.020	62.833	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	214	LEU	0	-0.041	-0.022	66.255	0.002	0.002	0.000	0.000	0.000	0.000
176	A	215	TYR	0	0.009	-0.003	68.041	0.052	0.052	0.000	0.000	0.000	0.000
177	A	216	SER	0	-0.004	0.001	70.682	0.112	0.112	0.000	0.000	0.000	0.000
178	A	217	THR	0	-0.051	-0.030	70.511	-0.087	-0.087	0.000	0.000	0.000	0.000
179	A	218	GLN	0	-0.023	-0.012	71.413	0.021	0.021	0.000	0.000	0.000	0.000
180	A	219	LEU	0	0.036	0.014	72.105	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	220	SER	0	0.047	0.016	74.427	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	221	THR	0	-0.054	-0.034	75.391	0.021	0.021	0.000	0.000	0.000	0.000
183	A	222	ASP	-1	-0.798	-0.895	75.682	-4.269	-4.269	0.000	0.000	0.000	0.000
184	A	223	THR	0	-0.045	-0.020	72.374	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	224	GLY	0	0.045	0.033	75.202	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	225	VAL	0	-0.069	-0.041	69.731	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	226	GLU	-1	-0.901	-0.958	73.157	-4.300	-4.300	0.000	0.000	0.000	0.000
188	A	227	HIS	0	-0.035	-0.032	70.007	-0.101	-0.101	0.000	0.000	0.000	0.000
189	A	228	VAL	0	0.004	0.007	67.003	-0.104	-0.104	0.000	0.000	0.000	0.000
190	A	229	THR	0	-0.053	-0.017	68.254	0.105	0.105	0.000	0.000	0.000	0.000
191	A	230	PHE	0	-0.002	-0.003	67.063	-0.127	-0.127	0.000	0.000	0.000	0.000
192	A	231	PHE	0	0.028	0.008	65.513	0.076	0.076	0.000	0.000	0.000	0.000
193	A	232	ILE	0	-0.004	0.005	65.844	-0.107	-0.107	0.000	0.000	0.000	0.000
194	A	233	TYR	0	-0.048	-0.038	63.658	0.039	0.039	0.000	0.000	0.000	0.000
195	A	234	ASN	0	0.037	0.009	65.186	-0.099	-0.099	0.000	0.000	0.000	0.000
196	A	235	LYS	1	0.875	0.944	59.744	5.282	5.282	0.000	0.000	0.000	0.000
197	A	236	ILE	0	-0.019	0.007	64.013	0.044	0.044	0.000	0.000	0.000	0.000
198	A	237	VAL	0	-0.088	-0.069	63.181	-0.131	-0.131	0.000	0.000	0.000	0.000
199	A	238	ASP	-2	-1.854	-1.903	65.860	-9.460	-9.460	0.000	0.000	0.000	0.000
200	B	40	SER	1	0.878	0.927	17.370	14.876	14.876	0.000	0.000	0.000	0.000
201	B	41	LEU	0	0.116	0.062	18.887	0.352	0.352	0.000	0.000	0.000	0.000
202	B	42	PRO	0	0.019	0.027	16.149	-0.991	-0.991	0.000	0.000	0.000	0.000
203	B	43	PHE	0	0.089	0.028	12.260	0.342	0.342	0.000	0.000	0.000	0.000
204	B	44	GLY	0	0.010	0.010	14.203	0.008	0.008	0.000	0.000	0.000	0.000
205	B	45	TRP	0	0.038	0.010	15.091	0.112	0.112	0.000	0.000	0.000	0.000
206	B	46	LEU	0	0.000	0.014	14.545	0.533	0.533	0.000	0.000	0.000	0.000
207	B	47	ILE	0	0.017	0.010	11.136	0.255	0.255	0.000	0.000	0.000	0.000
208	B	48	VAL	0	0.042	0.022	15.681	0.409	0.409	0.000	0.000	0.000	0.000
209	B	49	GLY	0	0.009	0.009	18.870	0.689	0.689	0.000	0.000	0.000	0.000
210	B	50	VAL	0	0.000	-0.009	17.015	0.612	0.612	0.000	0.000	0.000	0.000
211	B	51	ALA	0	0.007	0.010	18.364	0.487	0.487	0.000	0.000	0.000	0.000
212	B	52	LEU	0	0.008	0.000	20.144	0.643	0.643	0.000	0.000	0.000	0.000
213	B	53	LEU	0	-0.010	-0.003	22.502	0.568	0.568	0.000	0.000	0.000	0.000
214	B	54	ALA	0	0.021	0.011	21.507	0.481	0.481	0.000	0.000	0.000	0.000
215	B	55	VAL	0	0.012	0.024	23.581	0.414	0.414	0.000	0.000	0.000	0.000
216	B	56	PHE	0	0.013	-0.001	26.012	0.487	0.487	0.000	0.000	0.000	0.000
217	B	57	GLN	0	0.025	0.009	26.670	0.547	0.547	0.000	0.000	0.000	0.000
218	B	58	SER	0	-0.017	-0.018	25.879	0.265	0.265	0.000	0.000	0.000	0.000
219	B	59	ALA	0	0.010	0.015	28.667	0.303	0.303	0.000	0.000	0.000	0.000
220	B	60	SER	0	-0.082	-0.061	31.326	0.376	0.376	0.000	0.000	0.000	0.000
221	B	61	LYS	1	0.915	0.954	30.087	10.705	10.705	0.000	0.000	0.000	0.000
222	B	62	ILE	0	-0.029	-0.002	32.749	0.148	0.148	0.000	0.000	0.000	0.000
223	B	63	ILE	0	-0.023	0.004	35.633	0.231	0.231	0.000	0.000	0.000	0.000
224	B	64	THR	0	-0.023	-0.027	38.435	0.077	0.077	0.000	0.000	0.000	0.000
225	B	65	LEU	0	-0.001	-0.004	40.420	0.148	0.148	0.000	0.000	0.000	0.000
226	B	66	LYS	1	1.000	1.019	43.642	6.950	6.950	0.000	0.000	0.000	0.000
227	B	67	LYS	1	0.967	0.988	46.576	6.467	6.467	0.000	0.000	0.000	0.000
228	B	68	ARG	1	0.980	0.976	46.737	6.020	6.020	0.000	0.000	0.000	0.000
229	B	69	TRP	0	0.082	0.025	42.559	-0.145	-0.145	0.000	0.000	0.000	0.000
230	B	70	GLN	0	0.015	0.014	42.804	-0.122	-0.122	0.000	0.000	0.000	0.000
231	B	71	LEU	0	0.041	0.030	41.946	-0.218	-0.218	0.000	0.000	0.000	0.000
232	B	72	ALA	0	0.026	0.015	42.357	-0.167	-0.167	0.000	0.000	0.000	0.000
233	B	73	LEU	0	-0.004	0.003	38.083	-0.147	-0.147	0.000	0.000	0.000	0.000
234	B	74	SER	0	-0.035	-0.026	37.815	-0.230	-0.230	0.000	0.000	0.000	0.000
235	B	75	LYS	1	0.827	0.917	37.407	7.375	7.375	0.000	0.000	0.000	0.000
236	B	76	GLY	0	0.029	0.021	38.058	-0.131	-0.131	0.000	0.000	0.000	0.000
237	B	77	VAL	0	0.007	-0.004	32.712	-0.231	-0.231	0.000	0.000	0.000	0.000
238	B	78	HIS	0	0.035	0.008	33.196	-0.497	-0.497	0.000	0.000	0.000	0.000
239	B	79	PHE	0	-0.031	-0.005	33.790	-0.220	-0.220	0.000	0.000	0.000	0.000
240	B	80	VAL	0	0.015	0.010	30.307	-0.201	-0.201	0.000	0.000	0.000	0.000
241	B	81	CYS	0	-0.031	-0.015	29.162	-0.398	-0.398	0.000	0.000	0.000	0.000
242	B	82	ASN	0	-0.038	-0.036	28.842	-0.436	-0.436	0.000	0.000	0.000	0.000
243	B	83	LEU	0	0.019	0.019	30.140	-0.178	-0.178	0.000	0.000	0.000	0.000
244	B	84	LEU	0	-0.010	0.000	25.430	-0.281	-0.281	0.000	0.000	0.000	0.000
245	B	85	LEU	0	-0.005	-0.001	24.678	-0.486	-0.486	0.000	0.000	0.000	0.000
246	B	86	LEU	0	0.008	0.002	25.640	-0.354	-0.354	0.000	0.000	0.000	0.000
247	B	87	PHE	0	0.004	-0.001	22.370	-0.204	-0.204	0.000	0.000	0.000	0.000
248	B	88	VAL	0	0.007	0.001	19.991	-0.386	-0.386	0.000	0.000	0.000	0.000
249	B	89	THR	0	0.034	0.012	21.324	-0.663	-0.663	0.000	0.000	0.000	0.000
250	B	90	VAL	0	0.012	0.023	23.044	-0.336	-0.336	0.000	0.000	0.000	0.000
251	B	91	TYR	0	-0.026	-0.030	17.821	0.090	0.090	0.000	0.000	0.000	0.000
252	B	92	SER	0	-0.055	-0.035	18.622	-0.520	-0.520	0.000	0.000	0.000	0.000
253	B	93	HIS	0	0.032	0.026	19.473	-0.343	-0.343	0.000	0.000	0.000	0.000
254	B	94	LEU	0	0.030	0.008	22.031	-0.053	-0.053	0.000	0.000	0.000	0.000
255	B	95	LEU	0	-0.052	-0.028	15.384	-0.206	-0.206	0.000	0.000	0.000	0.000
256	B	96	LEU	0	0.008	-0.001	16.164	-0.482	-0.482	0.000	0.000	0.000	0.000
257	B	97	VAL	0	-0.023	-0.008	18.956	0.184	0.184	0.000	0.000	0.000	0.000
258	B	98	ALA	0	-0.068	-0.033	19.052	0.250	0.250	0.000	0.000	0.000	0.000
259	B	99	ALA	0	-0.043	-0.015	15.724	-0.195	-0.195	0.000	0.000	0.000	0.000
260	B	100	GLY	0	0.013	0.024	17.720	-0.176	-0.176	0.000	0.000	0.000	0.000
261	B	101	LEU	0	-0.050	-0.021	19.205	-0.607	-0.607	0.000	0.000	0.000	0.000
262	B	102	GLU	-1	-0.875	-0.944	20.353	-14.158	-14.158	0.000	0.000	0.000	0.000
263	B	103	ALA	0	0.022	0.000	22.351	0.196	0.196	0.000	0.000	0.000	0.000
264	B	104	PRO	0	0.031	0.001	22.779	0.363	0.363	0.000	0.000	0.000	0.000
265	B	105	PHE	0	0.007	-0.004	17.802	-0.060	-0.060	0.000	0.000	0.000	0.000
266	B	106	LEU	0	-0.011	-0.001	23.267	0.259	0.259	0.000	0.000	0.000	0.000
267	B	107	TYR	0	0.032	0.017	26.538	0.286	0.286	0.000	0.000	0.000	0.000
268	B	108	LEU	0	-0.011	0.013	22.291	0.275	0.275	0.000	0.000	0.000	0.000
269	B	109	TYR	0	0.005	-0.028	20.368	0.028	0.028	0.000	0.000	0.000	0.000
270	B	110	ALA	0	0.003	0.012	26.493	0.331	0.331	0.000	0.000	0.000	0.000
271	B	111	LEU	0	-0.008	0.001	29.078	0.365	0.365	0.000	0.000	0.000	0.000
272	B	112	VAL	0	-0.014	-0.004	25.875	0.292	0.292	0.000	0.000	0.000	0.000
273	B	113	TYR	0	-0.001	-0.021	26.581	0.241	0.241	0.000	0.000	0.000	0.000
274	B	114	PHE	0	0.019	0.026	31.642	0.318	0.318	0.000	0.000	0.000	0.000
275	B	115	LEU	0	0.019	0.016	31.297	0.313	0.313	0.000	0.000	0.000	0.000
276	B	116	GLN	0	0.014	0.001	30.739	0.522	0.522	0.000	0.000	0.000	0.000
277	B	117	SER	0	-0.061	-0.031	34.142	0.300	0.300	0.000	0.000	0.000	0.000
278	B	118	ILE	0	0.024	0.008	37.305	0.255	0.255	0.000	0.000	0.000	0.000
279	B	119	ASN	0	-0.006	-0.017	34.927	0.385	0.385	0.000	0.000	0.000	0.000
280	B	120	PHE	0	-0.001	0.003	37.841	0.159	0.159	0.000	0.000	0.000	0.000
281	B	121	VAL	0	0.048	0.017	39.336	0.183	0.183	0.000	0.000	0.000	0.000
282	B	122	ARG	1	0.945	0.977	38.985	8.231	8.231	0.000	0.000	0.000	0.000
283	B	123	ILE	0	-0.029	-0.011	37.975	0.147	0.147	0.000	0.000	0.000	0.000
284	B	124	ILE	0	0.019	0.009	42.457	0.163	0.163	0.000	0.000	0.000	0.000
285	B	125	MET	0	-0.005	0.004	45.274	0.238	0.238	0.000	0.000	0.000	0.000
286	B	126	ARG	1	0.824	0.898	44.224	7.092	7.092	0.000	0.000	0.000	0.000
287	B	127	LEU	0	-0.009	-0.005	44.529	0.122	0.122	0.000	0.000	0.000	0.000
288	B	128	TRP	0	0.003	0.011	48.155	0.141	0.141	0.000	0.000	0.000	0.000
289	B	129	LEU	0	0.004	0.001	49.796	0.125	0.125	0.000	0.000	0.000	0.000
290	B	130	CYS	0	-0.098	-0.044	49.697	0.093	0.093	0.000	0.000	0.000	0.000
291	B	131	TRP	0	0.016	0.007	51.752	0.090	0.090	0.000	0.000	0.000	0.000
292	B	132	LYS	1	0.825	0.924	54.372	5.889	5.889	0.000	0.000	0.000	0.000
293	B	133	CYS	0	-0.043	-0.022	54.122	0.076	0.076	0.000	0.000	0.000	0.000
294	B	134	ARG	1	0.856	0.927	56.462	5.289	5.289	0.000	0.000	0.000	0.000
295	B	135	SER	0	0.109	0.066	55.032	-0.034	-0.034	0.000	0.000	0.000	0.000
296	B	136	LYS	1	0.964	0.955	50.017	6.131	6.131	0.000	0.000	0.000	0.000
297	B	137	ASN	0	0.004	-0.004	49.463	-0.267	-0.267	0.000	0.000	0.000	0.000
298	B	138	PRO	0	0.020	0.017	49.105	-0.153	-0.153	0.000	0.000	0.000	0.000
299	B	139	LEU	0	-0.002	-0.005	43.848	-0.159	-0.159	0.000	0.000	0.000	0.000
300	B	140	LEU	0	-0.050	-0.019	44.307	-0.196	-0.196	0.000	0.000	0.000	0.000
301	B	141	TYR	0	0.038	-0.008	44.853	-0.159	-0.159	0.000	0.000	0.000	0.000
302	B	142	ASP	-1	-0.911	-0.951	41.945	-7.634	-7.634	0.000	0.000	0.000	0.000
303	B	143	ALA	0	0.019	0.040	45.425	-0.066	-0.066	0.000	0.000	0.000	0.000
304	B	144	ASN	0	-0.026	-0.011	47.656	-0.087	-0.087	0.000	0.000	0.000	0.000
305	B	145	TYR	0	-0.033	-0.005	49.669	-0.023	-0.023	0.000	0.000	0.000	0.000
306	B	146	PHE	0	0.002	-0.011	49.164	-0.110	-0.110	0.000	0.000	0.000	0.000
307	B	147	LEU	0	0.027	0.031	54.983	0.052	0.052	0.000	0.000	0.000	0.000
308	B	148	CYS	0	-0.076	-0.034	58.517	-0.037	-0.037	0.000	0.000	0.000	0.000
309	B	149	TRP	0	0.061	0.026	60.412	0.037	0.037	0.000	0.000	0.000	0.000
310	B	150	HIS	0	-0.069	-0.041	63.326	0.023	0.023	0.000	0.000	0.000	0.000
311	B	151	THR	0	-0.028	-0.033	65.093	0.106	0.106	0.000	0.000	0.000	0.000
312	B	152	ASN	0	-0.008	-0.016	66.346	-0.036	-0.036	0.000	0.000	0.000	0.000
313	B	153	CYS	0	-0.010	0.011	66.052	0.030	0.030	0.000	0.000	0.000	0.000
314	B	154	TYR	0	-0.048	-0.027	57.025	-0.102	-0.102	0.000	0.000	0.000	0.000
315	B	155	ASP	-1	-0.752	-0.825	60.288	-5.085	-5.085	0.000	0.000	0.000	0.000
316	B	156	TYR	0	-0.008	-0.006	59.188	-0.087	-0.087	0.000	0.000	0.000	0.000
317	B	157	CYS	0	-0.119	-0.068	54.818	-0.053	-0.053	0.000	0.000	0.000	0.000
318	B	158	ILE	0	0.065	0.050	55.211	-0.142	-0.142	0.000	0.000	0.000	0.000
319	B	159	PRO	0	-0.073	-0.040	51.072	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	160	TYR	0	0.034	0.007	53.062	0.046	0.046	0.000	0.000	0.000	0.000
321	B	161	ASN	0	-0.054	-0.035	50.062	-0.229	-0.229	0.000	0.000	0.000	0.000
322	B	162	SER	0	-0.038	-0.033	52.237	-0.128	-0.128	0.000	0.000	0.000	0.000
323	B	163	VAL	0	0.005	0.009	54.949	0.060	0.060	0.000	0.000	0.000	0.000
324	B	164	THR	0	0.025	0.009	58.214	-0.069	-0.069	0.000	0.000	0.000	0.000
325	B	165	SER	0	-0.009	0.004	60.617	0.054	0.054	0.000	0.000	0.000	0.000
326	B	166	SER	0	0.034	0.023	63.804	0.104	0.104	0.000	0.000	0.000	0.000
327	B	167	ILE	0	-0.065	-0.022	60.934	-0.118	-0.118	0.000	0.000	0.000	0.000
328	B	168	VAL	0	0.042	0.026	63.253	0.089	0.089	0.000	0.000	0.000	0.000
329	B	169	ILE	0	-0.044	-0.015	62.857	-0.111	-0.111	0.000	0.000	0.000	0.000
330	B	170	THR	0	-0.014	-0.005	63.374	0.066	0.066	0.000	0.000	0.000	0.000
331	B	171	SER	0	-0.005	-0.003	63.994	-0.076	-0.076	0.000	0.000	0.000	0.000
332	B	172	GLY	0	0.019	0.007	65.357	0.067	0.067	0.000	0.000	0.000	0.000
333	B	173	ASP	-1	-0.849	-0.933	66.796	-4.476	-4.476	0.000	0.000	0.000	0.000
334	B	174	GLY	0	-0.041	-0.012	68.694	-0.055	-0.055	0.000	0.000	0.000	0.000
335	B	175	THR	0	0.022	-0.008	69.699	0.032	0.032	0.000	0.000	0.000	0.000
336	B	176	THR	0	-0.004	-0.018	66.183	0.047	0.047	0.000	0.000	0.000	0.000
337	B	177	SER	0	-0.007	-0.026	67.672	-0.058	-0.058	0.000	0.000	0.000	0.000
338	B	178	PRO	0	-0.035	-0.015	66.036	-0.018	-0.018	0.000	0.000	0.000	0.000
339	B	179	ILE	0	-0.077	-0.030	61.935	-0.094	-0.094	0.000	0.000	0.000	0.000
340	B	180	SER	0	-0.034	0.009	64.532	0.007	0.007	0.000	0.000	0.000	0.000
341	B	181	GLU	-1	-0.890	-0.949	60.716	-5.289	-5.289	0.000	0.000	0.000	0.000
342	B	182	HIS	0	0.008	0.027	65.222	-0.068	-0.068	0.000	0.000	0.000	0.000
343	B	183	ASP	-1	-0.884	-0.958	61.400	-5.258	-5.258	0.000	0.000	0.000	0.000
344	B	184	TYR	0	0.020	0.013	61.847	0.087	0.087	0.000	0.000	0.000	0.000
345	B	185	GLN	0	-0.010	-0.001	58.814	-0.222	-0.222	0.000	0.000	0.000	0.000
346	B	186	ILE	0	0.025	0.007	58.025	0.069	0.069	0.000	0.000	0.000	0.000
347	B	187	GLY	0	0.012	-0.001	55.992	-0.114	-0.114	0.000	0.000	0.000	0.000
348	B	188	GLY	0	0.023	0.012	54.628	-0.125	-0.125	0.000	0.000	0.000	0.000
349	B	189	TYR	0	-0.071	-0.033	48.843	-0.141	-0.141	0.000	0.000	0.000	0.000
350	B	190	THR	0	0.050	0.018	54.543	0.047	0.047	0.000	0.000	0.000	0.000
351	B	191	GLU	-1	-0.835	-0.905	56.098	-5.801	-5.801	0.000	0.000	0.000	0.000
352	B	192	LYS	1	0.933	0.972	58.475	5.228	5.228	0.000	0.000	0.000	0.000
353	B	193	TRP	0	-0.020	-0.004	61.277	-0.007	-0.007	0.000	0.000	0.000	0.000
354	B	194	GLU	-1	-0.899	-0.957	62.940	-5.066	-5.066	0.000	0.000	0.000	0.000
355	B	195	SER	0	-0.053	-0.037	66.227	0.067	0.067	0.000	0.000	0.000	0.000
356	B	196	GLY	0	0.008	0.006	68.285	0.072	0.072	0.000	0.000	0.000	0.000
357	B	197	VAL	0	0.013	0.025	68.159	-0.077	-0.077	0.000	0.000	0.000	0.000
358	B	198	LYS	1	0.882	0.922	68.260	4.703	4.703	0.000	0.000	0.000	0.000
359	B	199	ASP	-1	-0.822	-0.899	69.533	-4.462	-4.462	0.000	0.000	0.000	0.000
360	B	200	CYS	0	-0.034	-0.005	68.834	-0.008	-0.008	0.000	0.000	0.000	0.000
361	B	201	VAL	0	-0.024	0.001	63.821	-0.036	-0.036	0.000	0.000	0.000	0.000
362	B	202	VAL	0	0.009	-0.003	61.231	0.012	0.012	0.000	0.000	0.000	0.000
363	B	203	LEU	0	-0.004	0.010	56.869	-0.094	-0.094	0.000	0.000	0.000	0.000
364	B	204	HIS	0	0.048	0.014	55.957	-0.072	-0.072	0.000	0.000	0.000	0.000
365	B	205	SER	0	0.011	-0.011	51.695	-0.133	-0.133	0.000	0.000	0.000	0.000
366	B	206	TYR	0	-0.041	-0.008	45.216	0.048	0.048	0.000	0.000	0.000	0.000
367	B	207	PHE	0	0.019	-0.014	48.748	0.048	0.048	0.000	0.000	0.000	0.000
368	B	208	THR	0	0.039	0.024	54.367	0.040	0.040	0.000	0.000	0.000	0.000
369	B	209	SER	0	0.000	-0.025	57.096	-0.061	-0.061	0.000	0.000	0.000	0.000
370	B	210	ASP	-1	-0.915	-0.935	59.857	-5.335	-5.335	0.000	0.000	0.000	0.000
371	B	211	TYR	0	0.016	0.003	62.077	-0.039	-0.039	0.000	0.000	0.000	0.000
372	B	212	TYR	0	0.034	0.002	60.887	-0.013	-0.013	0.000	0.000	0.000	0.000
373	B	213	GLN	0	0.053	0.025	66.765	-0.009	-0.009	0.000	0.000	0.000	0.000
374	B	214	LEU	0	-0.042	-0.023	70.270	-0.026	-0.026	0.000	0.000	0.000	0.000
375	B	215	TYR	0	0.001	-0.001	71.433	0.055	0.055	0.000	0.000	0.000	0.000
376	B	216	SER	0	-0.005	-0.001	73.053	0.101	0.101	0.000	0.000	0.000	0.000
377	B	217	THR	0	-0.054	-0.030	72.694	-0.075	-0.075	0.000	0.000	0.000	0.000
378	B	218	GLN	0	0.013	0.011	72.118	0.041	0.041	0.000	0.000	0.000	0.000
379	B	219	LEU	0	0.046	0.020	72.887	-0.064	-0.064	0.000	0.000	0.000	0.000
380	B	220	SER	0	0.056	0.021	74.288	-0.020	-0.020	0.000	0.000	0.000	0.000
381	B	221	THR	0	-0.040	-0.029	75.217	-0.005	-0.005	0.000	0.000	0.000	0.000
382	B	222	ASP	-1	-0.857	-0.925	75.736	-4.202	-4.202	0.000	0.000	0.000	0.000
383	B	223	THR	0	-0.042	-0.016	71.903	-0.033	-0.033	0.000	0.000	0.000	0.000
384	B	224	GLY	0	0.038	0.029	73.458	-0.033	-0.033	0.000	0.000	0.000	0.000
385	B	225	VAL	0	-0.064	-0.039	68.326	-0.028	-0.028	0.000	0.000	0.000	0.000
386	B	226	GLU	-1	-0.890	-0.960	71.733	-4.318	-4.318	0.000	0.000	0.000	0.000
387	B	227	HIS	0	-0.020	-0.001	69.965	-0.055	-0.055	0.000	0.000	0.000	0.000
388	B	228	VAL	0	0.004	0.009	66.654	-0.092	-0.092	0.000	0.000	0.000	0.000
389	B	229	THR	0	-0.052	-0.016	69.008	0.110	0.110	0.000	0.000	0.000	0.000
390	B	230	PHE	0	-0.005	-0.006	66.649	-0.120	-0.120	0.000	0.000	0.000	0.000
391	B	231	PHE	0	0.031	0.010	67.712	0.081	0.081	0.000	0.000	0.000	0.000
392	B	232	ILE	0	-0.004	0.004	67.628	-0.108	-0.108	0.000	0.000	0.000	0.000
393	B	233	TYR	0	-0.038	-0.032	66.220	0.050	0.050	0.000	0.000	0.000	0.000
394	B	234	ASN	0	0.017	-0.001	67.371	-0.032	-0.032	0.000	0.000	0.000	0.000
395	B	235	LYS	1	0.874	0.941	62.807	5.084	5.084	0.000	0.000	0.000	0.000
396	B	236	ILE	0	0.000	0.016	67.242	0.017	0.017	0.000	0.000	0.000	0.000
397	B	237	VAL	0	-0.094	-0.074	67.473	-0.101	-0.101	0.000	0.000	0.000	0.000
398	B	238	ASP	-2	-1.858	-1.902	70.365	-8.824	-8.824	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:SER )