FMO DATABASE

FMODB ID: 89QNY

Calculation Name: 2NOV-A-Xray372

Preferred Name: Topoisomerase IV

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 2NOV

Chain ID: A

ChEMBL ID: CHEMBL2363033

UniProt ID: P72525

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	454
LigandCharge	DLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7853364.560041
FMO2-HF: Nuclear repulsion	7674026.424753
FMO2-HF: Total energy	-179338.135287
FMO2-MP2: Total energy	-179863.744947

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:29:ALA)

Summations of interaction energy for fragment #1(A:29:ALA)

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.
-3.144	0.022999999999999	0.163	-1.294	-2.035	-0.002

Interaction energy analysis for fragmet #1(A:29:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.008

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	31	PRO	0	-0.002	0.008	3.888	2.040	3.257	-0.014	-0.584	-0.619	0.002
4	A	32	ASP	-1	-0.727	-0.826	7.092	0.304	0.304	0.000	0.000	0.000	0.000
5	A	33	ILE	0	0.008	-0.016	9.145	-0.101	-0.101	0.000	0.000	0.000	0.000
6	A	34	ARG	1	0.789	0.872	11.786	-0.487	-0.487	0.000	0.000	0.000	0.000
7	A	35	ASP	-1	-0.718	-0.852	11.525	0.839	0.839	0.000	0.000	0.000	0.000
8	A	36	GLY	0	0.010	0.016	11.299	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	37	LEU	0	-0.067	-0.027	9.683	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	38	LYS	1	0.897	0.941	3.153	-0.558	-0.205	0.045	-0.088	-0.311	0.000
11	A	39	PRO	0	0.043	0.003	4.165	-0.963	-0.712	0.003	-0.079	-0.174	0.000
12	A	40	VAL	0	0.048	0.030	6.783	-0.578	-0.578	0.000	0.000	0.000	0.000
13	A	41	GLN	0	0.075	0.035	7.973	-0.188	-0.188	0.000	0.000	0.000	0.000
14	A	42	ARG	1	0.819	0.926	8.581	-1.469	-1.469	0.000	0.000	0.000	0.000
15	A	43	ARG	1	0.811	0.858	9.305	-1.071	-1.071	0.000	0.000	0.000	0.000
16	A	44	ILE	0	-0.009	-0.007	11.667	-0.132	-0.132	0.000	0.000	0.000	0.000
17	A	45	LEU	0	-0.015	-0.007	14.719	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	46	TYR	0	-0.004	-0.018	15.755	-0.071	-0.071	0.000	0.000	0.000	0.000
19	A	47	SER	0	0.033	0.016	16.975	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	48	MET	0	-0.045	-0.005	18.025	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	49	ASN	0	0.012	0.003	20.381	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	50	LYS	1	0.820	0.914	20.637	-0.305	-0.305	0.000	0.000	0.000	0.000
23	A	51	ASP	-1	-0.835	-0.901	22.642	0.220	0.220	0.000	0.000	0.000	0.000
24	A	52	SER	0	-0.023	-0.016	24.883	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	53	ASN	0	-0.032	-0.030	22.640	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	54	THR	0	0.029	0.002	24.155	0.009	0.009	0.000	0.000	0.000	0.000
27	A	55	PHE	0	0.045	0.004	25.939	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	56	ASP	-1	-0.862	-0.898	27.375	0.126	0.126	0.000	0.000	0.000	0.000
29	A	57	LYS	1	0.824	0.908	28.834	-0.155	-0.155	0.000	0.000	0.000	0.000
30	A	58	SER	0	-0.006	-0.014	29.990	0.000	0.000	0.000	0.000	0.000	0.000
31	A	59	TYR	0	-0.031	-0.022	26.188	0.006	0.006	0.000	0.000	0.000	0.000
32	A	60	ARG	1	0.813	0.906	22.309	-0.220	-0.220	0.000	0.000	0.000	0.000
33	A	61	LYS	1	0.847	0.887	25.220	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	62	SER	0	0.014	-0.005	21.153	0.012	0.012	0.000	0.000	0.000	0.000
35	A	63	ALA	0	0.021	0.008	21.469	0.021	0.021	0.000	0.000	0.000	0.000
36	A	64	LYS	1	0.945	0.972	22.636	-0.114	-0.114	0.000	0.000	0.000	0.000
37	A	65	SER	0	0.032	0.018	19.778	0.005	0.005	0.000	0.000	0.000	0.000
38	A	66	VAL	0	0.010	0.007	16.738	0.029	0.029	0.000	0.000	0.000	0.000
39	A	67	GLY	0	0.022	0.016	18.141	0.020	0.020	0.000	0.000	0.000	0.000
40	A	68	ASN	0	-0.014	-0.015	20.114	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	69	ILE	0	-0.015	0.000	14.138	0.024	0.024	0.000	0.000	0.000	0.000
42	A	70	MET	0	-0.054	-0.024	15.362	0.042	0.042	0.000	0.000	0.000	0.000
43	A	71	GLY	0	-0.044	-0.016	16.425	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	72	ASN	0	-0.024	-0.023	18.739	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	73	PHE	0	0.010	0.001	13.855	0.009	0.009	0.000	0.000	0.000	0.000
46	A	74	HIS	0	-0.020	0.000	7.639	0.181	0.181	0.000	0.000	0.000	0.000
47	A	75	PRO	0	0.044	0.045	12.603	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	76	HIS	0	-0.051	-0.053	9.801	-0.102	-0.102	0.000	0.000	0.000	0.000
49	A	77	GLY	0	0.042	0.028	12.495	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	78	ASP	-1	-0.825	-0.935	13.990	0.221	0.221	0.000	0.000	0.000	0.000
51	A	79	SER	0	-0.090	-0.048	15.036	0.027	0.027	0.000	0.000	0.000	0.000
52	A	80	SER	0	-0.017	-0.027	9.695	0.008	0.008	0.000	0.000	0.000	0.000
53	A	81	ILE	0	-0.030	0.003	10.387	0.109	0.109	0.000	0.000	0.000	0.000
54	A	82	TYR	0	0.020	-0.023	12.699	0.010	0.010	0.000	0.000	0.000	0.000
55	A	83	ASP	-1	-0.821	-0.903	11.949	0.135	0.135	0.000	0.000	0.000	0.000
56	A	84	ALA	0	-0.004	0.000	9.605	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	85	MET	0	-0.029	-0.023	11.558	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	86	VAL	0	0.022	0.013	14.969	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	87	ARG	1	0.863	0.938	11.504	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	88	MET	0	-0.074	-0.029	12.930	0.027	0.027	0.000	0.000	0.000	0.000
61	A	89	SER	0	-0.002	-0.006	15.525	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	90	GLN	0	-0.015	-0.011	17.356	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	91	ASN	0	0.079	0.028	18.835	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	92	TRP	0	0.010	0.006	20.714	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	93	LYS	1	0.803	0.905	15.392	0.021	0.021	0.000	0.000	0.000	0.000
66	A	94	ASN	0	-0.036	-0.013	13.309	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	95	ARG	1	0.798	0.878	16.963	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	96	GLU	-1	-0.863	-0.919	18.949	0.081	0.081	0.000	0.000	0.000	0.000
69	A	97	ILE	0	-0.014	0.015	18.458	0.032	0.032	0.000	0.000	0.000	0.000
70	A	98	LEU	0	-0.030	-0.002	14.597	0.014	0.014	0.000	0.000	0.000	0.000
71	A	99	VAL	0	-0.021	-0.019	16.948	0.020	0.020	0.000	0.000	0.000	0.000
72	A	100	GLU	-1	-0.790	-0.852	19.481	0.100	0.100	0.000	0.000	0.000	0.000
73	A	101	MET	0	-0.035	-0.024	19.292	0.002	0.002	0.000	0.000	0.000	0.000
74	A	102	HIS	0	-0.025	-0.010	23.851	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	103	GLY	0	0.023	-0.001	26.657	0.005	0.005	0.000	0.000	0.000	0.000
76	A	104	ASN	0	-0.008	-0.020	25.668	0.003	0.003	0.000	0.000	0.000	0.000
77	A	105	ASN	0	0.018	-0.012	21.045	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	106	GLY	0	0.047	0.044	21.216	0.002	0.002	0.000	0.000	0.000	0.000
79	A	107	SER	0	-0.018	-0.037	23.425	0.007	0.007	0.000	0.000	0.000	0.000
80	A	108	MET	0	-0.026	-0.018	24.149	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	109	ASP	-1	-0.869	-0.914	24.970	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	110	GLY	0	-0.032	-0.042	22.528	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	111	ASP	-1	-0.934	-0.940	23.329	0.008	0.008	0.000	0.000	0.000	0.000
84	A	112	PRO	0	-0.038	-0.006	22.142	0.005	0.005	0.000	0.000	0.000	0.000
85	A	113	PRO	0	0.001	0.013	19.153	0.005	0.005	0.000	0.000	0.000	0.000
86	A	114	ALA	0	-0.023	-0.011	22.481	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	115	ALA	0	0.036	0.012	21.976	0.007	0.007	0.000	0.000	0.000	0.000
88	A	116	MET	0	0.018	0.008	20.476	0.003	0.003	0.000	0.000	0.000	0.000
89	A	117	ARG	1	0.878	0.929	22.534	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	118	TYR	0	-0.031	-0.020	25.728	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	119	THR	0	0.079	0.065	22.744	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	120	GLU	-1	-0.857	-0.882	25.119	0.103	0.103	0.000	0.000	0.000	0.000
93	A	121	ALA	0	0.026	0.011	21.715	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.839	0.922	23.474	-0.119	-0.119	0.000	0.000	0.000	0.000
95	A	123	LEU	0	-0.013	-0.003	18.952	0.009	0.009	0.000	0.000	0.000	0.000
96	A	124	SER	0	0.009	-0.021	21.258	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	125	GLU	-1	-0.788	-0.896	23.296	0.128	0.128	0.000	0.000	0.000	0.000
98	A	126	ILE	0	0.018	0.010	21.316	0.011	0.011	0.000	0.000	0.000	0.000
99	A	127	ALA	0	0.032	0.015	19.228	0.017	0.017	0.000	0.000	0.000	0.000
100	A	128	GLY	0	0.022	0.012	20.455	0.025	0.025	0.000	0.000	0.000	0.000
101	A	129	TYR	0	0.003	-0.003	23.275	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	130	LEU	0	-0.057	-0.021	16.181	0.005	0.005	0.000	0.000	0.000	0.000
103	A	131	LEU	0	-0.032	-0.022	18.335	0.031	0.031	0.000	0.000	0.000	0.000
104	A	132	GLN	0	0.000	0.003	20.899	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	133	ASP	-1	-0.784	-0.895	23.362	0.164	0.164	0.000	0.000	0.000	0.000
106	A	134	ILE	0	-0.025	0.011	18.880	0.007	0.007	0.000	0.000	0.000	0.000
107	A	135	GLU	-1	-0.807	-0.921	22.588	0.192	0.192	0.000	0.000	0.000	0.000
108	A	136	LYS	1	0.725	0.862	25.347	-0.154	-0.154	0.000	0.000	0.000	0.000
109	A	137	LYS	1	0.898	0.928	24.768	-0.163	-0.163	0.000	0.000	0.000	0.000
110	A	138	THR	0	-0.022	-0.013	22.526	0.005	0.005	0.000	0.000	0.000	0.000
111	A	139	VAL	0	0.009	0.010	17.683	0.001	0.001	0.000	0.000	0.000	0.000
112	A	140	PRO	0	0.005	0.009	16.322	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	141	PHE	0	0.023	0.018	16.879	0.068	0.068	0.000	0.000	0.000	0.000
114	A	142	ALA	0	0.027	0.025	14.226	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	143	TRP	0	0.025	-0.014	16.218	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	144	ASN	0	-0.074	-0.040	15.488	0.083	0.083	0.000	0.000	0.000	0.000
117	A	145	PHE	0	-0.012	-0.002	13.579	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	146	ASP	-1	-0.803	-0.885	15.253	0.201	0.201	0.000	0.000	0.000	0.000
119	A	147	ASP	-1	-0.921	-0.974	18.610	0.192	0.192	0.000	0.000	0.000	0.000
120	A	148	THR	0	-0.088	-0.050	20.410	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	149	GLU	-1	-0.804	-0.879	19.621	0.265	0.265	0.000	0.000	0.000	0.000
122	A	150	LYS	1	0.839	0.929	18.684	-0.261	-0.261	0.000	0.000	0.000	0.000
123	A	151	GLU	-1	-0.751	-0.829	12.321	0.802	0.802	0.000	0.000	0.000	0.000
124	A	152	PRO	0	-0.049	0.001	15.046	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	153	THR	0	-0.036	-0.050	12.149	0.112	0.112	0.000	0.000	0.000	0.000
126	A	154	VAL	0	-0.054	-0.039	11.446	0.186	0.186	0.000	0.000	0.000	0.000
127	A	155	LEU	0	0.006	-0.001	13.548	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	156	PRO	0	0.030	0.019	16.203	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	157	ALA	0	-0.015	0.008	17.059	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	158	ALA	0	0.049	0.039	19.198	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	159	PHE	0	0.032	0.007	18.935	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	160	PRO	0	0.037	0.024	18.440	0.036	0.036	0.000	0.000	0.000	0.000
133	A	161	ASN	0	-0.024	-0.025	13.638	-0.080	-0.080	0.000	0.000	0.000	0.000
134	A	162	LEU	0	0.001	0.002	11.060	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	163	LEU	0	-0.023	-0.004	14.146	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	164	VAL	0	-0.004	0.005	17.093	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	165	ASN	0	-0.027	-0.046	14.475	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	166	GLY	0	0.028	0.042	13.481	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	167	SER	0	-0.065	-0.055	7.563	0.168	0.168	0.000	0.000	0.000	0.000
140	A	168	THR	0	0.031	0.040	9.590	-0.093	-0.093	0.000	0.000	0.000	0.000
141	A	169	GLY	0	0.022	0.002	5.485	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	170	ILE	0	-0.026	-0.018	3.286	0.197	0.516	0.020	-0.073	-0.265	0.000
143	A	171	SER	0	-0.023	-0.018	3.091	-1.853	-1.051	0.108	-0.422	-0.488	-0.004
144	A	172	ALA	0	-0.012	0.031	5.370	0.117	0.158	-0.001	0.000	-0.040	0.000
145	A	173	GLY	0	0.029	0.008	9.007	0.057	0.057	0.000	0.000	0.000	0.000
146	A	174	TYR	0	0.009	-0.015	8.915	-0.090	-0.090	0.000	0.000	0.000	0.000
147	A	175	ALA	0	0.056	0.026	7.977	-0.157	-0.157	0.000	0.000	0.000	0.000
148	A	176	THR	0	-0.113	-0.049	5.954	0.091	0.091	0.000	0.000	0.000	0.000
149	A	177	ASP	-1	-0.826	-0.907	8.826	-0.409	-0.409	0.000	0.000	0.000	0.000
150	A	178	ILE	0	-0.035	-0.002	9.966	0.047	0.047	0.000	0.000	0.000	0.000
151	A	179	PRO	0	0.033	0.033	13.355	0.019	0.019	0.000	0.000	0.000	0.000
152	A	180	PRO	0	0.033	0.024	16.170	0.018	0.018	0.000	0.000	0.000	0.000
153	A	181	HIS	0	-0.019	-0.005	17.857	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	182	ASN	0	0.021	0.013	21.105	0.023	0.023	0.000	0.000	0.000	0.000
155	A	183	LEU	0	0.036	0.014	22.535	0.000	0.000	0.000	0.000	0.000	0.000
156	A	184	ALA	0	-0.002	-0.010	24.203	0.003	0.003	0.000	0.000	0.000	0.000
157	A	185	GLU	-1	-0.765	-0.857	25.865	0.002	0.002	0.000	0.000	0.000	0.000
158	A	186	VAL	0	-0.012	-0.010	20.780	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	187	ILE	0	-0.036	-0.013	23.984	0.004	0.004	0.000	0.000	0.000	0.000
160	A	188	ASP	-1	-0.785	-0.864	26.114	0.038	0.038	0.000	0.000	0.000	0.000
161	A	189	ALA	0	0.003	-0.001	25.072	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	190	ALA	0	-0.019	-0.015	23.842	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	191	VAL	0	-0.006	-0.014	25.539	0.002	0.002	0.000	0.000	0.000	0.000
164	A	192	TYR	0	-0.007	-0.010	29.147	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	193	MET	0	-0.034	-0.028	24.364	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	194	ILE	0	-0.052	-0.012	26.645	0.001	0.001	0.000	0.000	0.000	0.000
167	A	195	ASP	-1	-0.885	-0.946	29.089	0.038	0.038	0.000	0.000	0.000	0.000
168	A	196	HIS	0	-0.075	-0.027	31.036	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	197	PRO	0	0.032	0.010	28.171	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	198	THR	0	-0.031	-0.012	27.772	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	199	ALA	0	-0.005	0.006	28.250	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	200	LYS	1	0.883	0.932	28.358	0.027	0.027	0.000	0.000	0.000	0.000
173	A	201	ILE	0	0.080	0.023	25.180	0.005	0.005	0.000	0.000	0.000	0.000
174	A	202	ASP	-1	-0.831	-0.903	27.954	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	203	LYS	1	0.874	0.933	31.054	0.002	0.002	0.000	0.000	0.000	0.000
176	A	204	LEU	0	-0.004	0.010	24.946	0.004	0.004	0.000	0.000	0.000	0.000
177	A	205	MET	0	-0.050	-0.021	26.985	0.000	0.000	0.000	0.000	0.000	0.000
178	A	206	GLU	-1	-0.871	-0.916	29.065	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	207	PHE	0	-0.051	-0.015	28.771	0.003	0.003	0.000	0.000	0.000	0.000
180	A	208	LEU	0	-0.006	-0.005	21.980	0.005	0.005	0.000	0.000	0.000	0.000
181	A	209	PRO	0	0.010	0.007	26.183	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	210	GLY	0	0.008	-0.007	24.511	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	211	PRO	0	0.007	0.013	20.602	0.010	0.010	0.000	0.000	0.000	0.000
184	A	212	ASP	-1	-0.756	-0.876	21.607	0.018	0.018	0.000	0.000	0.000	0.000
185	A	213	PHE	0	0.020	0.010	18.224	0.004	0.004	0.000	0.000	0.000	0.000
186	A	214	PRO	0	0.017	0.011	19.582	0.001	0.001	0.000	0.000	0.000	0.000
187	A	215	THR	0	-0.019	-0.005	21.367	0.003	0.003	0.000	0.000	0.000	0.000
188	A	216	GLY	0	0.017	0.020	24.022	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	217	ALA	0	-0.068	-0.050	25.354	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	218	ILE	0	-0.062	-0.027	27.846	0.006	0.006	0.000	0.000	0.000	0.000
191	A	219	ILE	0	-0.004	0.000	23.940	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	220	GLN	0	0.005	0.001	26.906	0.011	0.011	0.000	0.000	0.000	0.000
193	A	221	GLY	0	0.055	0.021	27.229	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	222	ARG	1	0.901	0.924	27.346	0.040	0.040	0.000	0.000	0.000	0.000
195	A	223	ASP	-1	-0.816	-0.919	27.763	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	224	GLU	-1	-0.802	-0.879	23.868	-0.135	-0.135	0.000	0.000	0.000	0.000
197	A	225	ILE	0	0.004	0.011	23.178	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	226	LYS	1	0.869	0.941	23.240	0.052	0.052	0.000	0.000	0.000	0.000
199	A	227	LYS	1	0.834	0.902	23.416	0.127	0.127	0.000	0.000	0.000	0.000
200	A	228	ALA	0	-0.001	0.029	19.227	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	229	TYR	0	-0.006	-0.030	19.549	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	230	GLU	-1	-0.894	-0.969	21.470	-0.066	-0.066	0.000	0.000	0.000	0.000
203	A	231	THR	0	-0.060	-0.037	20.306	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	232	GLY	0	0.038	0.033	16.327	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	233	LYS	1	0.807	0.882	14.015	0.330	0.330	0.000	0.000	0.000	0.000
206	A	234	GLY	0	0.015	0.016	17.947	0.026	0.026	0.000	0.000	0.000	0.000
207	A	235	ARG	1	0.811	0.889	19.573	0.173	0.173	0.000	0.000	0.000	0.000
208	A	236	VAL	0	0.017	0.007	21.774	0.009	0.009	0.000	0.000	0.000	0.000
209	A	237	VAL	0	-0.045	-0.005	23.639	0.010	0.010	0.000	0.000	0.000	0.000
210	A	238	VAL	0	0.000	0.002	22.218	0.007	0.007	0.000	0.000	0.000	0.000
211	A	239	ARG	1	0.874	0.947	25.260	0.042	0.042	0.000	0.000	0.000	0.000
212	A	240	SER	0	0.039	-0.002	28.281	0.004	0.004	0.000	0.000	0.000	0.000
213	A	241	LYS	1	0.814	0.916	29.691	0.017	0.017	0.000	0.000	0.000	0.000
214	A	242	THR	0	-0.022	-0.023	32.585	0.000	0.000	0.000	0.000	0.000	0.000
215	A	243	GLU	-1	-0.828	-0.881	35.701	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	244	ILE	0	-0.007	-0.002	39.256	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	245	GLU	-1	-0.837	-0.904	42.241	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	246	DLY	1	0.739	0.846	44.333	0.017	0.017	0.000	0.000	0.000	0.000
219	A	247	LEU	0	0.022	0.027	46.559	0.002	0.002	0.000	0.000	0.000	0.000
220	A	248	LYS	1	0.936	0.951	49.814	0.007	0.007	0.000	0.000	0.000	0.000
221	A	249	GLY	0	-0.003	-0.012	52.971	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	250	GLY	0	-0.007	0.008	53.536	0.000	0.000	0.000	0.000	0.000	0.000
223	A	251	LYN	0	0.005	0.002	49.049	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	252	GLU	-1	-0.807	-0.912	45.747	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	253	GLN	0	0.057	0.029	42.003	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	254	ILE	0	-0.005	0.018	37.474	0.001	0.001	0.000	0.000	0.000	0.000
227	A	255	VAL	0	0.022	0.006	37.441	0.000	0.000	0.000	0.000	0.000	0.000
228	A	256	ILE	0	-0.053	-0.019	31.221	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	257	THR	0	-0.035	-0.020	33.017	0.003	0.003	0.000	0.000	0.000	0.000
230	A	258	GLU	-1	-0.791	-0.894	28.375	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	259	ILE	0	0.006	-0.005	24.524	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	260	PRO	0	0.005	-0.011	22.799	0.002	0.002	0.000	0.000	0.000	0.000
233	A	261	TYR	0	0.021	-0.009	15.377	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	262	GLU	-1	-0.803	-0.887	14.422	-0.125	-0.125	0.000	0.000	0.000	0.000
235	A	263	ILE	0	-0.064	-0.011	18.473	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	264	ASN	0	0.003	-0.007	21.370	0.005	0.005	0.000	0.000	0.000	0.000
237	A	265	LYS	1	0.886	0.922	23.019	0.013	0.013	0.000	0.000	0.000	0.000
238	A	266	ALA	0	0.014	0.017	25.892	0.000	0.000	0.000	0.000	0.000	0.000
239	A	267	ASN	0	0.012	0.007	23.409	0.007	0.007	0.000	0.000	0.000	0.000
240	A	268	LEU	0	0.004	0.012	26.178	0.000	0.000	0.000	0.000	0.000	0.000
241	A	269	VAL	0	0.052	0.017	27.890	0.001	0.001	0.000	0.000	0.000	0.000
242	A	270	LYS	1	0.828	0.917	30.501	0.050	0.050	0.000	0.000	0.000	0.000
243	A	271	LYS	1	0.865	0.924	26.349	0.099	0.099	0.000	0.000	0.000	0.000
244	A	272	ILE	0	0.002	-0.009	31.171	0.000	0.000	0.000	0.000	0.000	0.000
245	A	273	ASP	-1	-0.821	-0.897	33.782	-0.035	-0.035	0.000	0.000	0.000	0.000
246	A	274	ASP	-1	-0.842	-0.929	32.676	-0.054	-0.054	0.000	0.000	0.000	0.000
247	A	275	VAL	0	-0.052	-0.023	34.182	0.001	0.001	0.000	0.000	0.000	0.000
248	A	276	ARG	1	0.855	0.930	36.822	0.032	0.032	0.000	0.000	0.000	0.000
249	A	277	VAL	0	0.001	0.016	38.622	0.002	0.002	0.000	0.000	0.000	0.000
250	A	278	ASN	0	-0.029	-0.013	37.942	0.003	0.003	0.000	0.000	0.000	0.000
251	A	279	ASN	0	0.003	0.004	39.875	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	280	LYS	1	0.776	0.873	38.063	0.048	0.048	0.000	0.000	0.000	0.000
253	A	281	VAL	0	-0.002	0.015	39.029	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	282	ALA	0	-0.007	0.003	41.996	0.001	0.001	0.000	0.000	0.000	0.000
255	A	283	GLY	0	0.073	0.025	43.753	0.000	0.000	0.000	0.000	0.000	0.000
256	A	284	ILE	0	-0.037	-0.011	43.968	0.002	0.002	0.000	0.000	0.000	0.000
257	A	285	ALA	0	0.012	0.000	44.625	0.001	0.001	0.000	0.000	0.000	0.000
258	A	286	GLU	-1	-0.918	-0.966	42.012	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	287	VAL	0	-0.049	-0.035	35.641	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	288	ARG	1	0.750	0.871	38.207	0.018	0.018	0.000	0.000	0.000	0.000
261	A	289	ASP	-1	-0.828	-0.910	32.186	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	290	GLU	-1	-0.843	-0.906	35.089	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	291	SER	0	-0.040	-0.024	34.043	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	292	ASP	-1	-0.826	-0.922	33.880	0.015	0.015	0.000	0.000	0.000	0.000
265	A	293	ARG	1	0.845	0.915	29.433	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	294	ASP	-1	-0.933	-0.976	28.679	0.021	0.021	0.000	0.000	0.000	0.000
267	A	295	GLY	0	0.020	0.022	31.482	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	296	LEU	0	-0.030	-0.017	26.677	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	297	ARG	1	0.825	0.889	31.188	0.011	0.011	0.000	0.000	0.000	0.000
270	A	298	ILE	0	-0.029	-0.007	30.702	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	299	DAL	0	0.043	0.024	34.818	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	300	ILE	0	-0.018	-0.016	35.406	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	301	GLU	-1	-0.835	-0.912	39.388	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	302	LEU	0	-0.015	-0.006	41.226	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	303	LYN	0	-0.062	-0.005	43.614	0.000	0.000	0.000	0.000	0.000	0.000
276	A	304	LYN	0	0.024	0.026	47.392	0.000	0.000	0.000	0.000	0.000	0.000
277	A	305	ASP	-1	-0.874	-0.937	49.049	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	306	DAL	0	0.001	-0.006	51.575	0.001	0.001	0.000	0.000	0.000	0.000
279	A	307	ASN	0	-0.095	-0.043	46.518	0.000	0.000	0.000	0.000	0.000	0.000
280	A	308	THR	0	0.053	0.020	45.335	0.000	0.000	0.000	0.000	0.000	0.000
281	A	309	GLU	-1	-0.752	-0.907	41.793	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	310	LEU	0	-0.087	-0.037	41.084	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	311	VAL	0	0.005	-0.003	39.554	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	312	LEU	0	0.074	0.049	36.332	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	313	ASN	0	-0.015	-0.019	35.950	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	314	TYR	0	-0.008	-0.003	35.480	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	315	LEU	0	0.050	0.018	34.023	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	316	PHE	0	0.026	0.024	31.173	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	317	LYS	1	0.883	0.951	31.002	0.065	0.065	0.000	0.000	0.000	0.000
290	A	318	TYR	0	-0.024	-0.017	30.712	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	319	THR	0	-0.021	-0.021	29.146	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	320	ASP	-1	-0.826	-0.910	24.264	-0.107	-0.107	0.000	0.000	0.000	0.000
293	A	321	LEU	0	0.026	0.029	25.816	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	322	GLN	0	-0.018	-0.014	27.298	0.008	0.008	0.000	0.000	0.000	0.000
295	A	323	ILE	0	0.009	0.025	21.530	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	324	ASN	0	0.011	-0.018	22.100	0.003	0.003	0.000	0.000	0.000	0.000
297	A	325	TYR	0	-0.004	-0.024	14.882	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	326	ASN	0	-0.036	-0.020	16.652	0.016	0.016	0.000	0.000	0.000	0.000
299	A	327	PHE	0	0.062	0.036	15.586	-0.032	-0.032	0.000	0.000	0.000	0.000
300	A	328	ASN	0	-0.057	-0.053	11.116	0.056	0.056	0.000	0.000	0.000	0.000
301	A	329	MET	0	0.009	0.034	11.212	-0.114	-0.114	0.000	0.000	0.000	0.000
302	A	330	VAL	0	-0.014	-0.013	8.300	0.052	0.052	0.000	0.000	0.000	0.000
303	A	331	ALA	0	0.009	0.013	8.200	-0.136	-0.136	0.000	0.000	0.000	0.000
304	A	332	ILE	0	-0.034	-0.019	3.610	-0.315	-0.131	0.002	-0.048	-0.138	0.000
305	A	333	ASP	-1	-0.778	-0.903	7.954	0.192	0.192	0.000	0.000	0.000	0.000
306	A	334	ASN	0	-0.051	-0.022	11.597	-0.050	-0.050	0.000	0.000	0.000	0.000
307	A	335	PHE	0	-0.014	0.001	9.653	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	336	THR	0	-0.022	-0.011	9.136	-0.065	-0.065	0.000	0.000	0.000	0.000
309	A	337	PRO	0	0.000	-0.008	5.900	0.065	0.065	0.000	0.000	0.000	0.000
310	A	338	ARG	1	0.911	0.956	8.365	0.094	0.094	0.000	0.000	0.000	0.000
311	A	339	GLN	0	0.003	0.001	11.449	-0.059	-0.059	0.000	0.000	0.000	0.000
312	A	340	VAL	0	-0.056	-0.028	13.068	0.058	0.058	0.000	0.000	0.000	0.000
313	A	341	GLY	0	0.096	0.046	15.418	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	342	ILE	0	0.022	-0.004	18.562	0.020	0.020	0.000	0.000	0.000	0.000
315	A	343	VAL	0	0.071	0.037	20.680	0.017	0.017	0.000	0.000	0.000	0.000
316	A	344	PRO	0	-0.018	0.005	18.284	0.016	0.016	0.000	0.000	0.000	0.000
317	A	345	ILE	0	0.027	0.031	15.353	0.025	0.025	0.000	0.000	0.000	0.000
318	A	346	LEU	0	0.024	0.006	17.630	0.035	0.035	0.000	0.000	0.000	0.000
319	A	347	SER	0	-0.027	-0.026	20.721	0.014	0.014	0.000	0.000	0.000	0.000
320	A	348	SER	0	-0.026	-0.030	16.177	0.010	0.010	0.000	0.000	0.000	0.000
321	A	349	TYR	0	-0.042	-0.031	17.777	0.014	0.014	0.000	0.000	0.000	0.000
322	A	350	ILE	0	0.019	-0.001	18.991	0.016	0.016	0.000	0.000	0.000	0.000
323	A	351	ALA	0	-0.017	-0.008	20.187	0.002	0.002	0.000	0.000	0.000	0.000
324	A	352	HIS	0	-0.032	-0.026	17.465	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	353	ARG	1	0.811	0.877	19.972	-0.179	-0.179	0.000	0.000	0.000	0.000
326	A	354	ARG	1	0.838	0.892	22.788	-0.093	-0.093	0.000	0.000	0.000	0.000
327	A	355	GLU	-1	-0.777	-0.876	22.750	0.112	0.112	0.000	0.000	0.000	0.000
328	A	356	VAL	0	0.033	0.025	20.683	0.002	0.002	0.000	0.000	0.000	0.000
329	A	357	ILE	0	0.034	0.012	23.661	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	358	LEU	0	0.001	0.009	27.207	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	359	ALA	0	-0.069	-0.027	25.315	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	360	ARG	1	0.894	0.944	26.866	-0.125	-0.125	0.000	0.000	0.000	0.000
333	A	361	SER	0	-0.051	-0.041	28.459	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	362	ARG	1	0.856	0.907	26.881	-0.127	-0.127	0.000	0.000	0.000	0.000
335	A	363	PHE	0	0.040	0.032	29.797	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	364	ASP	-1	-0.774	-0.872	31.771	0.119	0.119	0.000	0.000	0.000	0.000
337	A	365	LYS	1	0.806	0.897	33.991	-0.076	-0.076	0.000	0.000	0.000	0.000
338	A	366	GLU	-1	-0.917	-0.953	35.413	0.087	0.087	0.000	0.000	0.000	0.000
339	A	367	LYS	1	0.837	0.909	32.502	-0.120	-0.120	0.000	0.000	0.000	0.000
340	A	368	ALA	0	0.007	0.008	37.191	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	369	GLU	-1	-0.781	-0.879	39.798	0.065	0.065	0.000	0.000	0.000	0.000
342	A	370	LYS	1	0.876	0.930	39.512	-0.074	-0.074	0.000	0.000	0.000	0.000
343	A	371	ARG	1	0.796	0.889	41.121	-0.067	-0.067	0.000	0.000	0.000	0.000
344	A	372	LEU	0	0.040	0.004	43.023	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	373	HIS	0	-0.011	0.004	45.263	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	374	ILE	0	-0.003	0.009	44.233	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	375	VAL	0	-0.002	0.005	46.735	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	376	GLU	-1	-0.839	-0.914	49.178	0.045	0.045	0.000	0.000	0.000	0.000
349	A	377	GLY	0	0.001	0.002	51.116	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	378	LEU	0	0.003	-0.012	49.619	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	379	ILE	0	-0.006	-0.005	52.946	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	380	ARG	1	0.898	0.966	54.265	-0.042	-0.042	0.000	0.000	0.000	0.000
353	A	381	VAL	0	0.056	0.026	55.712	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	382	ILE	0	-0.020	-0.008	55.509	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	383	SER	0	-0.113	-0.065	59.261	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	384	ILE	0	-0.006	0.010	60.659	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	385	LEU	0	0.002	0.011	61.308	0.000	0.000	0.000	0.000	0.000	0.000
358	A	386	ASP	-1	-0.894	-0.969	62.909	0.030	0.030	0.000	0.000	0.000	0.000
359	A	387	GLU	-1	-0.938	-0.964	64.702	0.029	0.029	0.000	0.000	0.000	0.000
360	A	388	VAL	0	0.031	0.015	58.582	0.000	0.000	0.000	0.000	0.000	0.000
361	A	389	ILE	0	-0.018	-0.009	60.508	0.000	0.000	0.000	0.000	0.000	0.000
362	A	390	ALA	0	-0.042	-0.027	63.218	0.000	0.000	0.000	0.000	0.000	0.000
363	A	391	LEU	0	0.011	0.016	61.383	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	392	ILE	0	0.018	0.001	57.675	0.000	0.000	0.000	0.000	0.000	0.000
365	A	393	ARG	1	0.811	0.906	61.633	-0.031	-0.031	0.000	0.000	0.000	0.000
366	A	394	ALA	0	-0.037	-0.011	64.399	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	395	SER	0	-0.019	0.007	61.200	0.000	0.000	0.000	0.000	0.000	0.000
368	A	396	GLU	-1	-0.945	-0.966	61.679	0.032	0.032	0.000	0.000	0.000	0.000
369	A	397	ASN	0	-0.029	-0.032	57.302	0.002	0.002	0.000	0.000	0.000	0.000
370	A	398	LYS	1	0.894	0.931	48.965	-0.054	-0.054	0.000	0.000	0.000	0.000
371	A	399	ALA	0	0.009	0.002	53.719	0.001	0.001	0.000	0.000	0.000	0.000
372	A	400	ASP	-1	-0.850	-0.926	55.068	0.034	0.034	0.000	0.000	0.000	0.000
373	A	401	ALA	0	0.036	0.027	57.283	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	402	LYS	1	0.724	0.849	49.236	-0.053	-0.053	0.000	0.000	0.000	0.000
375	A	403	GLU	-1	-0.845	-0.898	55.719	0.036	0.036	0.000	0.000	0.000	0.000
376	A	404	ASN	0	-0.012	-0.029	57.883	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	405	LEU	0	-0.047	-0.008	55.612	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	406	LYS	1	0.764	0.881	57.392	-0.036	-0.036	0.000	0.000	0.000	0.000
379	A	407	VAL	0	0.037	0.014	60.009	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	408	SER	0	-0.060	-0.006	58.921	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	409	TYR	0	-0.044	-0.035	57.963	0.001	0.001	0.000	0.000	0.000	0.000
382	A	410	ASP	-1	-0.866	-0.949	56.823	0.034	0.034	0.000	0.000	0.000	0.000
383	A	411	PHE	0	-0.051	-0.016	53.608	0.002	0.002	0.000	0.000	0.000	0.000
384	A	412	THR	0	0.020	0.000	49.203	0.001	0.001	0.000	0.000	0.000	0.000
385	A	413	GLU	-1	-0.807	-0.913	47.593	0.053	0.053	0.000	0.000	0.000	0.000
386	A	414	GLU	-1	-0.834	-0.927	44.393	0.062	0.062	0.000	0.000	0.000	0.000
387	A	415	GLN	0	-0.016	-0.007	46.749	0.000	0.000	0.000	0.000	0.000	0.000
388	A	416	ALA	0	0.072	0.028	49.390	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	417	GLU	-1	-0.828	-0.888	46.539	0.055	0.055	0.000	0.000	0.000	0.000
390	A	418	ALA	0	-0.008	0.008	47.475	0.000	0.000	0.000	0.000	0.000	0.000
391	A	419	ILE	0	-0.004	0.014	49.193	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	420	VAL	0	-0.030	-0.018	52.198	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	421	THR	0	-0.104	-0.077	48.831	0.001	0.001	0.000	0.000	0.000	0.000
394	A	422	LEU	0	-0.006	0.013	50.735	0.002	0.002	0.000	0.000	0.000	0.000
395	A	423	GLN	0	0.001	-0.007	49.795	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	424	LEU	0	0.061	0.022	52.788	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	425	TYR	0	0.011	0.010	48.928	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	426	ARG	1	0.808	0.912	49.448	-0.052	-0.052	0.000	0.000	0.000	0.000
399	A	427	LEU	0	0.038	0.031	54.512	0.000	0.000	0.000	0.000	0.000	0.000
400	A	428	THR	0	-0.072	-0.037	56.674	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	429	ASN	0	0.041	0.003	57.468	0.000	0.000	0.000	0.000	0.000	0.000
402	A	430	THR	0	-0.007	-0.026	54.875	0.000	0.000	0.000	0.000	0.000	0.000
403	A	431	ASP	-1	-0.843	-0.917	51.883	0.050	0.050	0.000	0.000	0.000	0.000
404	A	432	VAL	0	0.051	0.046	53.514	0.001	0.001	0.000	0.000	0.000	0.000
405	A	433	VAL	0	0.005	-0.005	54.684	0.001	0.001	0.000	0.000	0.000	0.000
406	A	434	VAL	0	0.018	0.015	48.933	0.001	0.001	0.000	0.000	0.000	0.000
407	A	435	LEU	0	-0.014	-0.014	49.843	0.002	0.002	0.000	0.000	0.000	0.000
408	A	436	GLN	0	-0.022	-0.015	50.909	0.000	0.000	0.000	0.000	0.000	0.000
409	A	437	GLU	-1	-0.923	-0.959	49.491	0.047	0.047	0.000	0.000	0.000	0.000
410	A	438	GLU	-1	-0.843	-0.897	45.281	0.064	0.064	0.000	0.000	0.000	0.000
411	A	439	GLU	-1	-0.856	-0.903	46.378	0.048	0.048	0.000	0.000	0.000	0.000
412	A	440	ALA	0	0.056	0.026	47.675	0.001	0.001	0.000	0.000	0.000	0.000
413	A	441	GLU	-1	-0.793	-0.868	41.644	0.073	0.073	0.000	0.000	0.000	0.000
414	A	442	LEU	0	0.008	-0.007	42.395	0.003	0.003	0.000	0.000	0.000	0.000
415	A	443	ARG	1	0.713	0.824	43.342	-0.045	-0.045	0.000	0.000	0.000	0.000
416	A	444	GLU	-1	-0.957	-0.978	43.717	0.055	0.055	0.000	0.000	0.000	0.000
417	A	445	LYS	1	0.785	0.874	38.105	-0.076	-0.076	0.000	0.000	0.000	0.000
418	A	446	ILE	0	-0.020	-0.014	39.623	0.004	0.004	0.000	0.000	0.000	0.000
419	A	447	ALA	0	0.003	0.007	40.460	0.001	0.001	0.000	0.000	0.000	0.000
420	A	448	MET	0	-0.008	-0.002	38.360	0.002	0.002	0.000	0.000	0.000	0.000
421	A	449	LEU	0	-0.024	-0.022	34.214	0.003	0.003	0.000	0.000	0.000	0.000
422	A	450	ALA	0	-0.016	-0.010	36.357	0.002	0.002	0.000	0.000	0.000	0.000
423	A	451	ALA	0	0.001	0.002	38.300	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	452	ILE	0	-0.056	-0.012	32.920	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	453	ILE	0	-0.041	-0.028	32.919	0.002	0.002	0.000	0.000	0.000	0.000
426	A	454	GLY	0	-0.011	0.005	34.539	0.000	0.000	0.000	0.000	0.000	0.000
427	A	455	ASP	-1	-0.781	-0.881	36.164	0.043	0.043	0.000	0.000	0.000	0.000
428	A	456	GLU	-1	-0.791	-0.848	30.652	0.070	0.070	0.000	0.000	0.000	0.000
429	A	457	ARG	1	0.833	0.873	33.492	-0.046	-0.046	0.000	0.000	0.000	0.000
430	A	458	THR	0	-0.011	0.001	35.191	0.002	0.002	0.000	0.000	0.000	0.000
431	A	459	MET	0	0.019	0.041	28.877	0.004	0.004	0.000	0.000	0.000	0.000
432	A	460	TYR	0	-0.001	-0.032	27.568	0.008	0.008	0.000	0.000	0.000	0.000
433	A	461	ASN	0	-0.017	-0.018	31.412	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	462	LEU	0	-0.008	0.008	31.136	0.000	0.000	0.000	0.000	0.000	0.000
435	A	463	MET	0	-0.022	0.002	26.131	0.004	0.004	0.000	0.000	0.000	0.000
436	A	464	LYN	0	0.053	0.042	28.890	0.006	0.006	0.000	0.000	0.000	0.000
437	A	465	LYS	1	0.776	0.874	30.810	-0.085	-0.085	0.000	0.000	0.000	0.000
438	A	466	GLU	-1	-0.822	-0.891	27.151	0.134	0.134	0.000	0.000	0.000	0.000
439	A	467	LEU	0	-0.006	-0.004	24.358	0.004	0.004	0.000	0.000	0.000	0.000
440	A	468	ARG	1	0.899	0.928	28.054	-0.057	-0.057	0.000	0.000	0.000	0.000
441	A	469	GLU	-1	-0.860	-0.911	31.386	0.079	0.079	0.000	0.000	0.000	0.000
442	A	470	VAL	0	0.008	0.006	25.034	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	471	LYS	1	0.785	0.875	28.507	-0.045	-0.045	0.000	0.000	0.000	0.000
444	A	472	LYS	1	0.909	0.946	29.436	-0.062	-0.062	0.000	0.000	0.000	0.000
445	A	473	LYS	1	0.780	0.894	29.950	-0.112	-0.112	0.000	0.000	0.000	0.000
446	A	474	PHE	0	0.015	0.000	26.359	0.003	0.003	0.000	0.000	0.000	0.000
447	A	475	ALA	0	-0.026	0.000	27.545	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	476	THR	0	0.037	0.025	26.941	-0.005	-0.005	0.000	0.000	0.000	0.000
449	A	477	PRO	0	-0.001	0.002	29.119	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	478	ARG	1	0.720	0.824	25.589	0.014	0.014	0.000	0.000	0.000	0.000
451	A	479	LEU	0	0.035	0.036	25.208	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	480	SER	0	-0.034	-0.011	26.022	-0.008	-0.008	0.000	0.000	0.000	0.000
453	A	481	SER	0	-0.010	-0.022	28.061	0.007	0.007	0.000	0.000	0.000	0.000
454	A	482	LEU	0	0.004	0.011	27.216	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ALA)