FMO DATABASE

FMODB ID: G5VY1

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	OptHSide
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	-7824691.880297
FMO2-HF: Nuclear repulsion	7645356.112818
FMO2-HF: Total energy	-179335.767479
FMO2-MP2: Total energy	-179861.466362

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.
-3.524	-0.317	0.044	-1.312	-1.941	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 : -0.005 / q_NPA : -0.006

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	-0.004	-0.003	3.823	1.359	2.902	-0.014	-0.758	-0.772	0.003
4	A	32	ASP	-1	-0.762	-0.865	6.557	0.229	0.229	0.000	0.000	0.000	0.000
5	A	33	ILE	0	0.025	-0.009	8.683	-0.072	-0.072	0.000	0.000	0.000	0.000
6	A	34	ARG	1	0.816	0.903	11.259	-0.435	-0.435	0.000	0.000	0.000	0.000
7	A	35	ASP	-1	-0.719	-0.866	11.363	0.781	0.781	0.000	0.000	0.000	0.000
8	A	36	GLY	0	0.015	0.001	11.243	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	37	LEU	0	-0.052	-0.009	9.651	0.003	0.003	0.000	0.000	0.000	0.000
10	A	38	LYS	1	0.938	0.959	3.433	-1.095	-0.808	0.013	-0.062	-0.238	0.000
11	A	39	PRO	0	0.042	-0.001	4.010	-0.961	-0.624	0.007	-0.124	-0.221	0.001
12	A	40	VAL	0	0.050	0.033	6.589	-0.554	-0.554	0.000	0.000	0.000	0.000
13	A	41	GLN	0	0.061	0.020	8.315	-0.159	-0.159	0.000	0.000	0.000	0.000
14	A	42	ARG	1	0.845	0.940	8.354	-1.313	-1.313	0.000	0.000	0.000	0.000
15	A	43	ARG	1	0.808	0.845	9.156	-0.884	-0.884	0.000	0.000	0.000	0.000
16	A	44	ILE	0	-0.006	0.004	12.017	-0.128	-0.128	0.000	0.000	0.000	0.000
17	A	45	LEU	0	-0.003	0.007	14.724	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	46	TYR	0	-0.003	-0.022	15.702	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	47	SER	0	0.031	0.017	16.804	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	48	MET	0	-0.054	-0.020	18.311	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	49	ASN	0	0.005	-0.008	20.350	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	50	LYS	1	0.878	0.954	20.743	-0.259	-0.259	0.000	0.000	0.000	0.000
23	A	51	ASP	-1	-0.823	-0.886	22.847	0.192	0.192	0.000	0.000	0.000	0.000
24	A	52	SER	0	-0.047	-0.028	24.947	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	53	ASN	0	-0.032	-0.028	22.871	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	54	THR	0	0.009	-0.009	24.178	0.013	0.013	0.000	0.000	0.000	0.000
27	A	55	PHE	0	0.040	0.005	25.978	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	56	ASP	-1	-0.853	-0.929	27.731	0.121	0.121	0.000	0.000	0.000	0.000
29	A	57	LYS	1	0.871	0.960	28.880	-0.147	-0.147	0.000	0.000	0.000	0.000
30	A	58	SER	0	0.016	-0.005	30.255	0.001	0.001	0.000	0.000	0.000	0.000
31	A	59	TYR	0	-0.034	-0.032	26.507	0.005	0.005	0.000	0.000	0.000	0.000
32	A	60	ARG	1	0.825	0.925	22.420	-0.202	-0.202	0.000	0.000	0.000	0.000
33	A	61	LYS	1	0.864	0.896	25.509	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	62	SER	0	0.014	-0.010	21.495	0.013	0.013	0.000	0.000	0.000	0.000
35	A	63	ALA	0	0.013	0.008	21.577	0.015	0.015	0.000	0.000	0.000	0.000
36	A	64	LYS	1	0.954	0.975	22.830	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	65	SER	0	0.010	0.014	20.131	0.005	0.005	0.000	0.000	0.000	0.000
38	A	66	VAL	0	0.045	0.016	16.819	0.023	0.023	0.000	0.000	0.000	0.000
39	A	67	GLY	0	0.022	0.018	18.244	0.013	0.013	0.000	0.000	0.000	0.000
40	A	68	ASN	0	-0.018	-0.021	20.301	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	69	ILE	0	-0.021	-0.003	14.220	0.019	0.019	0.000	0.000	0.000	0.000
42	A	70	MET	0	-0.058	-0.015	15.393	0.036	0.036	0.000	0.000	0.000	0.000
43	A	71	GLY	0	-0.040	-0.013	16.581	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	72	ASN	0	-0.059	-0.024	18.484	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	73	PHE	0	0.021	0.002	13.676	0.009	0.009	0.000	0.000	0.000	0.000
46	A	74	HIS	0	-0.006	-0.006	7.204	0.122	0.122	0.000	0.000	0.000	0.000
47	A	75	PRO	0	0.035	0.037	12.015	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	76	HIS	0	-0.046	-0.039	9.450	-0.125	-0.125	0.000	0.000	0.000	0.000
49	A	77	GLY	0	0.026	0.021	12.216	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	78	ASP	-1	-0.819	-0.938	13.928	0.196	0.196	0.000	0.000	0.000	0.000
51	A	79	SER	0	-0.120	-0.058	15.282	0.023	0.023	0.000	0.000	0.000	0.000
52	A	80	SER	0	0.006	-0.004	9.832	0.003	0.003	0.000	0.000	0.000	0.000
53	A	81	ILE	0	-0.025	0.001	10.537	0.111	0.111	0.000	0.000	0.000	0.000
54	A	82	TYR	0	0.021	-0.016	12.797	0.026	0.026	0.000	0.000	0.000	0.000
55	A	83	ASP	-1	-0.823	-0.916	12.224	0.137	0.137	0.000	0.000	0.000	0.000
56	A	84	ALA	0	-0.020	-0.006	9.916	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	85	MET	0	-0.033	-0.029	11.742	0.000	0.000	0.000	0.000	0.000	0.000
58	A	86	VAL	0	0.018	0.017	15.108	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	87	ARG	1	0.885	0.952	11.433	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	88	MET	0	-0.079	-0.033	13.328	0.020	0.020	0.000	0.000	0.000	0.000
61	A	89	SER	0	0.008	0.001	15.933	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	90	GLN	0	0.011	0.011	17.714	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	91	ASN	0	0.025	-0.002	19.193	0.009	0.009	0.000	0.000	0.000	0.000
64	A	92	TRP	0	0.088	0.045	20.507	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	93	LYS	1	0.802	0.901	15.589	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	94	ASN	0	-0.028	-0.003	13.713	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	95	ARG	1	0.806	0.889	17.104	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	96	GLU	-1	-0.866	-0.920	19.566	0.099	0.099	0.000	0.000	0.000	0.000
69	A	97	ILE	0	-0.025	-0.004	18.720	0.033	0.033	0.000	0.000	0.000	0.000
70	A	98	LEU	0	-0.020	-0.005	14.771	0.011	0.011	0.000	0.000	0.000	0.000
71	A	99	VAL	0	-0.025	-0.014	17.063	0.015	0.015	0.000	0.000	0.000	0.000
72	A	100	GLU	-1	-0.803	-0.877	19.748	0.108	0.108	0.000	0.000	0.000	0.000
73	A	101	MET	0	-0.040	-0.031	19.503	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	102	HIS	0	-0.039	-0.007	23.987	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	103	GLY	0	0.014	-0.003	27.255	0.001	0.001	0.000	0.000	0.000	0.000
76	A	104	ASN	0	-0.027	-0.027	25.986	0.004	0.004	0.000	0.000	0.000	0.000
77	A	105	ASN	0	0.010	-0.019	21.334	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	106	GLY	0	0.037	0.038	21.514	0.004	0.004	0.000	0.000	0.000	0.000
79	A	107	SER	0	-0.047	-0.046	23.856	0.008	0.008	0.000	0.000	0.000	0.000
80	A	108	MET	0	-0.042	-0.025	24.553	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	109	ASP	-1	-0.872	-0.903	24.909	0.010	0.010	0.000	0.000	0.000	0.000
82	A	110	GLY	0	-0.057	-0.034	22.956	0.003	0.003	0.000	0.000	0.000	0.000
83	A	111	ASP	-1	-0.914	-0.948	23.830	0.019	0.019	0.000	0.000	0.000	0.000
84	A	112	PRO	0	-0.037	-0.014	22.370	0.007	0.007	0.000	0.000	0.000	0.000
85	A	113	PRO	0	0.011	0.015	19.381	0.005	0.005	0.000	0.000	0.000	0.000
86	A	114	ALA	0	-0.009	-0.001	22.689	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	115	ALA	0	0.016	0.000	22.316	0.004	0.004	0.000	0.000	0.000	0.000
88	A	116	MET	0	0.034	0.009	20.668	0.004	0.004	0.000	0.000	0.000	0.000
89	A	117	ARG	1	0.880	0.934	22.699	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	118	TYR	0	-0.020	-0.027	26.094	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	119	THR	0	0.095	0.085	23.055	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	120	GLU	-1	-0.886	-0.904	25.522	0.095	0.095	0.000	0.000	0.000	0.000
93	A	121	ALA	0	0.012	0.000	21.984	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.853	0.935	23.406	-0.124	-0.124	0.000	0.000	0.000	0.000
95	A	123	LEU	0	-0.019	0.007	19.157	0.014	0.014	0.000	0.000	0.000	0.000
96	A	124	SER	0	0.023	-0.007	21.711	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	125	GLU	-1	-0.810	-0.911	23.555	0.128	0.128	0.000	0.000	0.000	0.000
98	A	126	ILE	0	0.012	0.008	21.475	0.008	0.008	0.000	0.000	0.000	0.000
99	A	127	ALA	0	0.027	0.018	19.376	0.016	0.016	0.000	0.000	0.000	0.000
100	A	128	GLY	0	0.024	0.013	20.231	0.026	0.026	0.000	0.000	0.000	0.000
101	A	129	TYR	0	-0.012	-0.016	22.893	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	130	LEU	0	-0.038	-0.015	15.930	0.003	0.003	0.000	0.000	0.000	0.000
103	A	131	LEU	0	-0.023	-0.020	17.795	0.019	0.019	0.000	0.000	0.000	0.000
104	A	132	GLN	0	-0.002	0.005	20.417	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	133	ASP	-1	-0.792	-0.906	23.016	0.153	0.153	0.000	0.000	0.000	0.000
106	A	134	ILE	0	-0.017	0.013	18.876	0.002	0.002	0.000	0.000	0.000	0.000
107	A	135	GLU	-1	-0.843	-0.941	22.328	0.170	0.170	0.000	0.000	0.000	0.000
108	A	136	LYS	1	0.790	0.900	24.992	-0.148	-0.148	0.000	0.000	0.000	0.000
109	A	137	LYS	1	0.904	0.939	24.177	-0.135	-0.135	0.000	0.000	0.000	0.000
110	A	138	THR	0	-0.016	-0.012	22.373	0.001	0.001	0.000	0.000	0.000	0.000
111	A	139	VAL	0	0.011	0.013	17.336	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	140	PRO	0	-0.013	-0.001	15.721	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	141	PHE	0	0.007	-0.011	16.422	0.055	0.055	0.000	0.000	0.000	0.000
114	A	142	ALA	0	-0.028	-0.007	14.133	-0.036	-0.036	0.000	0.000	0.000	0.000
115	A	143	TRP	0	0.056	0.001	16.224	0.016	0.016	0.000	0.000	0.000	0.000
116	A	144	ASN	0	-0.085	-0.038	15.263	0.062	0.062	0.000	0.000	0.000	0.000
117	A	145	PHE	0	-0.005	0.007	13.322	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	146	ASP	-1	-0.800	-0.898	14.928	0.143	0.143	0.000	0.000	0.000	0.000
119	A	147	ASP	-1	-0.932	-0.970	18.167	0.132	0.132	0.000	0.000	0.000	0.000
120	A	148	THR	0	-0.073	-0.041	19.926	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	149	GLU	-1	-0.840	-0.912	19.554	0.213	0.213	0.000	0.000	0.000	0.000
122	A	150	LYS	1	0.837	0.937	18.512	-0.185	-0.185	0.000	0.000	0.000	0.000
123	A	151	GLU	-1	-0.727	-0.819	12.107	0.640	0.640	0.000	0.000	0.000	0.000
124	A	152	PRO	0	-0.049	-0.004	14.687	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	153	THR	0	-0.015	-0.014	11.424	0.098	0.098	0.000	0.000	0.000	0.000
126	A	154	VAL	0	-0.069	-0.052	11.042	0.148	0.148	0.000	0.000	0.000	0.000
127	A	155	LEU	0	-0.010	0.001	13.336	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	156	PRO	0	0.012	-0.005	15.990	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	157	ALA	0	-0.027	-0.002	17.062	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	158	ALA	0	0.039	0.042	19.194	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	159	PHE	0	0.024	0.000	18.934	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	160	PRO	0	0.032	0.013	17.973	0.034	0.034	0.000	0.000	0.000	0.000
133	A	161	ASN	0	-0.013	-0.011	13.340	-0.079	-0.079	0.000	0.000	0.000	0.000
134	A	162	LEU	0	0.033	0.024	11.123	0.007	0.007	0.000	0.000	0.000	0.000
135	A	163	LEU	0	-0.024	-0.003	14.360	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	164	VAL	0	0.005	0.000	17.327	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	165	ASN	0	-0.042	-0.046	14.700	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	166	GLY	0	0.012	0.039	13.754	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	167	SER	0	-0.055	-0.050	7.854	0.165	0.165	0.000	0.000	0.000	0.000
140	A	168	THR	0	0.018	0.029	9.264	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	169	GLY	0	-0.026	-0.019	5.802	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	170	ILE	0	-0.028	-0.019	3.669	0.108	0.328	0.002	-0.041	-0.181	0.000
143	A	171	SER	0	0.031	0.040	3.346	-1.380	-0.780	0.030	-0.269	-0.362	-0.002
144	A	172	ALA	0	-0.066	-0.027	5.470	0.201	0.201	0.000	0.000	0.000	0.000
145	A	173	GLY	0	0.004	0.009	9.198	0.015	0.015	0.000	0.000	0.000	0.000
146	A	174	TYR	0	0.015	-0.018	9.948	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	175	ALA	0	0.063	0.026	8.467	-0.138	-0.138	0.000	0.000	0.000	0.000
148	A	176	THR	0	-0.108	-0.035	6.237	0.102	0.102	0.000	0.000	0.000	0.000
149	A	177	ASP	-1	-0.808	-0.896	9.083	-0.271	-0.271	0.000	0.000	0.000	0.000
150	A	178	ILE	0	-0.041	-0.002	10.306	0.026	0.026	0.000	0.000	0.000	0.000
151	A	179	PRO	0	0.038	0.029	13.691	0.022	0.022	0.000	0.000	0.000	0.000
152	A	180	PRO	0	0.009	0.022	16.670	0.017	0.017	0.000	0.000	0.000	0.000
153	A	181	HIS	0	0.021	0.013	18.168	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	182	ASN	0	0.003	-0.004	21.264	0.021	0.021	0.000	0.000	0.000	0.000
155	A	183	LEU	0	0.046	0.014	22.952	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	184	ALA	0	0.023	0.001	24.315	0.001	0.001	0.000	0.000	0.000	0.000
157	A	185	GLU	-1	-0.758	-0.852	26.079	0.028	0.028	0.000	0.000	0.000	0.000
158	A	186	VAL	0	-0.011	-0.005	21.003	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	187	ILE	0	-0.040	-0.017	24.326	0.002	0.002	0.000	0.000	0.000	0.000
160	A	188	ASP	-1	-0.798	-0.874	26.323	0.049	0.049	0.000	0.000	0.000	0.000
161	A	189	ALA	0	-0.001	0.005	25.421	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	190	ALA	0	-0.035	-0.020	23.996	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	191	VAL	0	0.011	-0.013	25.680	0.000	0.000	0.000	0.000	0.000	0.000
164	A	192	TYR	0	0.001	0.016	29.203	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	193	MET	0	-0.018	-0.022	23.964	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	194	ILE	0	-0.072	-0.022	26.419	0.000	0.000	0.000	0.000	0.000	0.000
167	A	195	ASP	-1	-0.883	-0.938	28.865	0.044	0.044	0.000	0.000	0.000	0.000
168	A	196	HIS	0	-0.105	-0.043	30.911	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	197	PRO	0	0.060	0.018	28.162	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	198	THR	0	-0.042	-0.017	27.625	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	199	ALA	0	-0.013	0.008	27.733	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	200	LYS	1	0.869	0.926	28.259	0.011	0.011	0.000	0.000	0.000	0.000
173	A	201	ILE	0	0.074	0.011	25.713	0.005	0.005	0.000	0.000	0.000	0.000
174	A	202	ASP	-1	-0.831	-0.905	28.238	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	203	LYS	1	0.968	0.986	31.499	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	204	LEU	0	0.008	0.007	25.058	0.003	0.003	0.000	0.000	0.000	0.000
177	A	205	MET	0	-0.066	-0.027	27.405	0.001	0.001	0.000	0.000	0.000	0.000
178	A	206	GLU	-1	-0.924	-0.947	29.505	0.008	0.008	0.000	0.000	0.000	0.000
179	A	207	PHE	0	-0.063	-0.026	29.133	0.003	0.003	0.000	0.000	0.000	0.000
180	A	208	LEU	0	0.002	-0.005	22.398	0.004	0.004	0.000	0.000	0.000	0.000
181	A	209	PRO	0	-0.013	-0.005	26.667	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	210	GLY	0	0.031	0.012	24.829	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	211	PRO	0	-0.031	-0.012	20.916	0.009	0.009	0.000	0.000	0.000	0.000
184	A	212	ASP	-1	-0.805	-0.915	21.880	0.040	0.040	0.000	0.000	0.000	0.000
185	A	213	PHE	0	0.029	0.021	18.695	0.006	0.006	0.000	0.000	0.000	0.000
186	A	214	PRO	0	-0.010	-0.002	19.883	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	215	THR	0	0.022	0.004	21.966	0.001	0.001	0.000	0.000	0.000	0.000
188	A	216	GLY	0	0.009	0.023	24.504	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	217	ALA	0	-0.065	-0.047	26.179	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	218	ILE	0	-0.066	-0.031	28.524	0.005	0.005	0.000	0.000	0.000	0.000
191	A	219	ILE	0	-0.004	0.004	24.541	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	220	GLN	0	-0.009	-0.001	27.593	0.006	0.006	0.000	0.000	0.000	0.000
193	A	221	GLY	0	0.053	0.020	27.593	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	222	ARG	1	0.943	0.946	27.623	0.019	0.019	0.000	0.000	0.000	0.000
195	A	223	ASP	-1	-0.848	-0.932	28.538	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	224	GLU	-1	-0.824	-0.903	24.670	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	225	ILE	0	-0.004	0.016	23.789	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	226	LYS	1	0.896	0.938	23.677	0.028	0.028	0.000	0.000	0.000	0.000
199	A	227	LYS	1	0.827	0.903	24.044	0.085	0.085	0.000	0.000	0.000	0.000
200	A	228	ALA	0	0.003	0.022	19.681	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	229	TYR	0	-0.008	-0.035	19.997	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	230	GLU	-1	-0.928	-0.959	22.020	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	231	THR	0	-0.048	-0.033	20.584	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	232	GLY	0	0.057	0.035	16.786	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	233	LYS	1	0.823	0.896	14.155	0.256	0.256	0.000	0.000	0.000	0.000
206	A	234	GLY	0	0.018	0.008	18.146	0.019	0.019	0.000	0.000	0.000	0.000
207	A	235	ARG	1	0.840	0.927	20.161	0.126	0.126	0.000	0.000	0.000	0.000
208	A	236	VAL	0	0.019	-0.001	22.129	0.007	0.007	0.000	0.000	0.000	0.000
209	A	237	VAL	0	-0.061	-0.010	23.898	0.006	0.006	0.000	0.000	0.000	0.000
210	A	238	VAL	0	0.001	0.011	22.906	0.006	0.006	0.000	0.000	0.000	0.000
211	A	239	ARG	1	0.919	0.964	25.962	0.019	0.019	0.000	0.000	0.000	0.000
212	A	240	SER	0	0.043	0.004	29.179	0.004	0.004	0.000	0.000	0.000	0.000
213	A	241	LYS	1	0.843	0.925	30.546	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	242	THR	0	-0.030	-0.031	33.148	0.000	0.000	0.000	0.000	0.000	0.000
215	A	243	GLU	-1	-0.836	-0.887	36.191	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	244	ILE	0	-0.018	-0.008	39.554	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	245	GLU	-1	-0.847	-0.907	42.656	0.001	0.001	0.000	0.000	0.000	0.000
218	A	246	DLY	1	0.765	0.859	44.707	0.007	0.007	0.000	0.000	0.000	0.000
219	A	247	LEU	0	0.001	0.024	46.876	0.001	0.001	0.000	0.000	0.000	0.000
220	A	248	LYS	1	0.922	0.943	49.913	0.000	0.000	0.000	0.000	0.000	0.000
221	A	249	GLY	0	0.007	-0.002	53.321	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	250	GLY	0	-0.001	-0.004	54.026	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	251	LYN	0	0.049	0.033	49.858	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	252	GLU	-1	-0.819	-0.906	46.519	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	253	GLN	0	0.078	0.015	42.405	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	254	ILE	0	-0.059	-0.030	38.136	0.001	0.001	0.000	0.000	0.000	0.000
227	A	255	VAL	0	0.038	0.025	37.815	0.000	0.000	0.000	0.000	0.000	0.000
228	A	256	ILE	0	-0.061	-0.033	31.843	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	257	THR	0	-0.028	-0.013	33.288	0.002	0.002	0.000	0.000	0.000	0.000
230	A	258	GLU	-1	-0.811	-0.920	28.684	0.008	0.008	0.000	0.000	0.000	0.000
231	A	259	ILE	0	-0.006	0.003	25.109	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	260	PRO	0	0.008	-0.019	23.602	0.004	0.004	0.000	0.000	0.000	0.000
233	A	261	TYR	0	0.005	-0.009	15.954	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	262	GLU	-1	-0.830	-0.903	14.553	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	263	ILE	0	-0.037	0.002	18.661	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	264	ASN	0	-0.002	-0.012	21.635	0.006	0.006	0.000	0.000	0.000	0.000
237	A	265	LYS	1	0.895	0.913	23.301	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	266	ALA	0	0.016	0.017	25.783	0.001	0.001	0.000	0.000	0.000	0.000
239	A	267	ASN	0	0.034	0.008	24.165	0.006	0.006	0.000	0.000	0.000	0.000
240	A	268	LEU	0	-0.015	0.002	26.831	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	269	VAL	0	0.055	0.029	28.620	0.000	0.000	0.000	0.000	0.000	0.000
242	A	270	LYS	1	0.844	0.918	30.574	0.034	0.034	0.000	0.000	0.000	0.000
243	A	271	LYS	1	0.885	0.935	27.489	0.067	0.067	0.000	0.000	0.000	0.000
244	A	272	ILE	0	-0.036	-0.018	31.730	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	273	ASP	-1	-0.832	-0.898	34.448	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	274	ASP	-1	-0.855	-0.933	33.058	-0.038	-0.038	0.000	0.000	0.000	0.000
247	A	275	VAL	0	-0.049	-0.022	34.994	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	276	ARG	1	0.884	0.936	37.594	0.019	0.019	0.000	0.000	0.000	0.000
249	A	277	VAL	0	0.003	0.017	39.317	0.001	0.001	0.000	0.000	0.000	0.000
250	A	278	ASN	0	-0.049	-0.018	38.902	0.002	0.002	0.000	0.000	0.000	0.000
251	A	279	ASN	0	-0.023	-0.036	40.649	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	280	LYS	1	0.887	0.961	38.698	0.036	0.036	0.000	0.000	0.000	0.000
253	A	281	VAL	0	-0.027	-0.008	39.907	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	282	ALA	0	-0.011	0.003	42.839	0.001	0.001	0.000	0.000	0.000	0.000
255	A	283	GLY	0	0.094	0.039	44.429	0.000	0.000	0.000	0.000	0.000	0.000
256	A	284	ILE	0	-0.045	-0.018	44.786	0.001	0.001	0.000	0.000	0.000	0.000
257	A	285	ALA	0	0.017	-0.001	45.289	0.001	0.001	0.000	0.000	0.000	0.000
258	A	286	GLU	-1	-0.930	-0.948	43.010	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	287	VAL	0	-0.039	-0.026	36.442	0.000	0.000	0.000	0.000	0.000	0.000
260	A	288	ARG	1	0.790	0.901	39.000	0.006	0.006	0.000	0.000	0.000	0.000
261	A	289	ASP	-1	-0.851	-0.923	32.629	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	290	GLU	-1	-0.847	-0.926	35.845	0.002	0.002	0.000	0.000	0.000	0.000
263	A	291	SER	0	-0.037	-0.010	34.346	0.000	0.000	0.000	0.000	0.000	0.000
264	A	292	ASP	-1	-0.840	-0.920	34.402	0.025	0.025	0.000	0.000	0.000	0.000
265	A	293	ARG	1	0.847	0.914	29.907	-0.042	-0.042	0.000	0.000	0.000	0.000
266	A	294	ASP	-1	-0.923	-0.978	29.418	0.040	0.040	0.000	0.000	0.000	0.000
267	A	295	GLY	0	0.013	0.011	31.464	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	296	LEU	0	-0.033	-0.016	27.110	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	297	ARG	1	0.843	0.901	31.670	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	298	ILE	0	-0.037	-0.003	31.321	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	299	DAL	0	0.040	0.020	35.458	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	300	ILE	0	0.010	0.011	36.048	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	301	GLU	-1	-0.809	-0.908	40.295	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	302	LEU	0	-0.042	0.001	41.903	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	303	LYN	0	-0.075	-0.026	43.993	0.000	0.000	0.000	0.000	0.000	0.000
276	A	304	LYN	0	-0.002	0.005	47.740	0.000	0.000	0.000	0.000	0.000	0.000
277	A	305	ASP	-1	-0.866	-0.933	49.484	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	306	DAL	0	-0.022	-0.017	51.712	0.001	0.001	0.000	0.000	0.000	0.000
279	A	307	ASN	0	-0.133	-0.050	46.768	0.000	0.000	0.000	0.000	0.000	0.000
280	A	308	THR	0	0.074	0.021	45.430	0.000	0.000	0.000	0.000	0.000	0.000
281	A	309	GLU	-1	-0.794	-0.911	42.966	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	310	LEU	0	-0.074	-0.037	41.922	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	311	VAL	0	0.012	-0.004	39.760	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	312	LEU	0	0.078	0.050	36.904	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	313	ASN	0	0.011	-0.010	36.501	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	314	TYR	0	-0.023	-0.009	36.103	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	315	LEU	0	0.039	-0.003	34.543	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	316	PHE	0	0.031	0.038	31.903	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	317	LYS	1	0.890	0.954	30.880	0.046	0.046	0.000	0.000	0.000	0.000
290	A	318	TYR	0	-0.017	-0.023	30.892	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	319	THR	0	-0.038	-0.034	29.676	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	320	ASP	-1	-0.823	-0.904	24.243	-0.081	-0.081	0.000	0.000	0.000	0.000
293	A	321	LEU	0	0.006	0.013	26.521	0.001	0.001	0.000	0.000	0.000	0.000
294	A	322	GLN	0	-0.037	-0.016	27.859	0.008	0.008	0.000	0.000	0.000	0.000
295	A	323	ILE	0	0.017	0.031	22.346	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	324	ASN	0	-0.013	-0.028	22.738	0.005	0.005	0.000	0.000	0.000	0.000
297	A	325	TYR	0	-0.003	-0.022	15.357	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	326	ASN	0	-0.012	-0.014	17.085	0.011	0.011	0.000	0.000	0.000	0.000
299	A	327	PHE	0	0.054	0.035	16.004	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	328	ASN	0	-0.053	-0.058	11.451	0.026	0.026	0.000	0.000	0.000	0.000
301	A	329	MET	0	0.006	0.022	11.601	-0.070	-0.070	0.000	0.000	0.000	0.000
302	A	330	VAL	0	-0.006	0.000	8.528	0.015	0.015	0.000	0.000	0.000	0.000
303	A	331	ALA	0	0.011	0.006	7.841	-0.040	-0.040	0.000	0.000	0.000	0.000
304	A	332	ILE	0	-0.026	-0.010	3.388	-0.345	-0.125	0.006	-0.058	-0.167	0.000
305	A	333	ASP	-1	-0.812	-0.886	8.031	0.193	0.193	0.000	0.000	0.000	0.000
306	A	334	ASN	0	-0.018	-0.028	11.701	-0.048	-0.048	0.000	0.000	0.000	0.000
307	A	335	PHE	0	-0.022	0.006	9.331	0.006	0.006	0.000	0.000	0.000	0.000
308	A	336	THR	0	-0.004	-0.004	8.930	-0.078	-0.078	0.000	0.000	0.000	0.000
309	A	337	PRO	0	-0.043	-0.022	5.625	0.064	0.064	0.000	0.000	0.000	0.000
310	A	338	ARG	1	0.914	0.955	8.310	0.054	0.054	0.000	0.000	0.000	0.000
311	A	339	GLN	0	-0.028	-0.023	11.673	-0.035	-0.035	0.000	0.000	0.000	0.000
312	A	340	VAL	0	-0.047	-0.031	13.178	0.036	0.036	0.000	0.000	0.000	0.000
313	A	341	GLY	0	0.089	0.054	15.521	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	342	ILE	0	0.041	-0.011	18.497	0.015	0.015	0.000	0.000	0.000	0.000
315	A	343	VAL	0	0.070	0.030	20.568	0.016	0.016	0.000	0.000	0.000	0.000
316	A	344	PRO	0	-0.030	-0.004	17.973	0.013	0.013	0.000	0.000	0.000	0.000
317	A	345	ILE	0	0.029	0.039	15.076	0.018	0.018	0.000	0.000	0.000	0.000
318	A	346	LEU	0	0.013	-0.007	17.282	0.032	0.032	0.000	0.000	0.000	0.000
319	A	347	SER	0	-0.033	-0.026	20.368	0.007	0.007	0.000	0.000	0.000	0.000
320	A	348	SER	0	-0.020	-0.023	15.918	0.004	0.004	0.000	0.000	0.000	0.000
321	A	349	TYR	0	-0.036	-0.020	17.513	0.011	0.011	0.000	0.000	0.000	0.000
322	A	350	ILE	0	0.017	0.007	18.921	0.011	0.011	0.000	0.000	0.000	0.000
323	A	351	ALA	0	-0.014	-0.010	20.111	0.002	0.002	0.000	0.000	0.000	0.000
324	A	352	HIS	0	-0.027	-0.014	16.890	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	353	ARG	1	0.842	0.887	19.756	-0.172	-0.172	0.000	0.000	0.000	0.000
326	A	354	ARG	1	0.853	0.910	22.523	-0.083	-0.083	0.000	0.000	0.000	0.000
327	A	355	GLU	-1	-0.838	-0.912	21.926	0.101	0.101	0.000	0.000	0.000	0.000
328	A	356	VAL	0	0.012	0.019	20.537	0.000	0.000	0.000	0.000	0.000	0.000
329	A	357	ILE	0	0.044	0.020	23.381	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	358	LEU	0	-0.026	-0.014	26.785	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	359	ALA	0	-0.052	-0.021	24.916	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	360	ARG	1	0.872	0.939	26.631	-0.112	-0.112	0.000	0.000	0.000	0.000
333	A	361	SER	0	-0.047	-0.042	28.147	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	362	ARG	1	0.896	0.943	26.681	-0.107	-0.107	0.000	0.000	0.000	0.000
335	A	363	PHE	0	0.014	0.031	29.113	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	364	ASP	-1	-0.793	-0.906	31.211	0.104	0.104	0.000	0.000	0.000	0.000
337	A	365	LYS	1	0.829	0.907	33.751	-0.066	-0.066	0.000	0.000	0.000	0.000
338	A	366	GLU	-1	-0.913	-0.958	34.779	0.075	0.075	0.000	0.000	0.000	0.000
339	A	367	LYS	1	0.818	0.900	32.241	-0.105	-0.105	0.000	0.000	0.000	0.000
340	A	368	ALA	0	0.005	-0.002	36.730	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	369	GLU	-1	-0.803	-0.871	39.308	0.056	0.056	0.000	0.000	0.000	0.000
342	A	370	LYS	1	0.857	0.920	38.876	-0.062	-0.062	0.000	0.000	0.000	0.000
343	A	371	ARG	1	0.812	0.893	40.866	-0.059	-0.059	0.000	0.000	0.000	0.000
344	A	372	LEU	0	0.031	0.019	42.753	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	373	HIS	0	0.027	0.018	44.975	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	374	ILE	0	-0.006	-0.001	43.890	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	375	VAL	0	0.017	0.005	46.492	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	376	GLU	-1	-0.832	-0.912	48.853	0.040	0.040	0.000	0.000	0.000	0.000
349	A	377	GLY	0	-0.014	-0.009	50.859	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	378	LEU	0	0.016	-0.017	49.476	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	379	ILE	0	-0.021	0.006	52.762	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	380	ARG	1	0.898	0.956	53.984	-0.036	-0.036	0.000	0.000	0.000	0.000
353	A	381	VAL	0	0.049	0.025	55.647	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	382	ILE	0	-0.032	-0.008	55.489	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	383	SER	0	-0.099	-0.043	59.240	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	384	ILE	0	-0.013	0.006	60.724	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	385	LEU	0	0.012	-0.003	61.190	0.000	0.000	0.000	0.000	0.000	0.000
358	A	386	ASP	-1	-0.891	-0.963	62.766	0.026	0.026	0.000	0.000	0.000	0.000
359	A	387	GLU	-1	-0.958	-0.981	64.379	0.025	0.025	0.000	0.000	0.000	0.000
360	A	388	VAL	0	0.016	0.019	58.217	0.000	0.000	0.000	0.000	0.000	0.000
361	A	389	ILE	0	-0.013	-0.010	60.381	0.000	0.000	0.000	0.000	0.000	0.000
362	A	390	ALA	0	-0.098	-0.059	62.659	0.000	0.000	0.000	0.000	0.000	0.000
363	A	391	LEU	0	0.039	0.029	61.469	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	392	ILE	0	0.015	0.020	57.671	0.000	0.000	0.000	0.000	0.000	0.000
365	A	393	ARG	1	0.897	0.948	61.411	-0.026	-0.026	0.000	0.000	0.000	0.000
366	A	394	ALA	0	-0.065	-0.025	64.091	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	395	SER	0	-0.014	-0.004	61.144	0.000	0.000	0.000	0.000	0.000	0.000
368	A	396	GLU	-1	-0.959	-0.966	61.252	0.026	0.026	0.000	0.000	0.000	0.000
369	A	397	ASN	0	-0.010	-0.029	56.744	0.002	0.002	0.000	0.000	0.000	0.000
370	A	398	LYS	1	0.858	0.906	48.457	-0.046	-0.046	0.000	0.000	0.000	0.000
371	A	399	ALA	0	0.005	-0.012	53.174	0.000	0.000	0.000	0.000	0.000	0.000
372	A	400	ASP	-1	-0.863	-0.928	54.650	0.028	0.028	0.000	0.000	0.000	0.000
373	A	401	ALA	0	0.035	0.031	57.024	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	402	LYS	1	0.756	0.878	48.830	-0.044	-0.044	0.000	0.000	0.000	0.000
375	A	403	GLU	-1	-0.841	-0.907	55.351	0.030	0.030	0.000	0.000	0.000	0.000
376	A	404	ASN	0	-0.005	-0.017	57.371	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	405	LEU	0	-0.060	-0.013	55.196	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	406	LYS	1	0.810	0.911	57.258	-0.029	-0.029	0.000	0.000	0.000	0.000
379	A	407	VAL	0	0.059	0.046	59.918	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	408	SER	0	-0.010	-0.024	58.225	0.000	0.000	0.000	0.000	0.000	0.000
381	A	409	TYR	0	-0.076	-0.042	57.154	0.001	0.001	0.000	0.000	0.000	0.000
382	A	410	ASP	-1	-0.905	-0.949	56.298	0.028	0.028	0.000	0.000	0.000	0.000
383	A	411	PHE	0	-0.054	-0.019	53.499	0.001	0.001	0.000	0.000	0.000	0.000
384	A	412	THR	0	0.014	-0.001	49.198	0.001	0.001	0.000	0.000	0.000	0.000
385	A	413	GLU	-1	-0.815	-0.929	47.435	0.044	0.044	0.000	0.000	0.000	0.000
386	A	414	GLU	-1	-0.847	-0.929	44.148	0.051	0.051	0.000	0.000	0.000	0.000
387	A	415	GLN	0	-0.024	-0.013	46.496	0.000	0.000	0.000	0.000	0.000	0.000
388	A	416	ALA	0	0.054	0.026	49.002	0.000	0.000	0.000	0.000	0.000	0.000
389	A	417	GLU	-1	-0.801	-0.878	46.053	0.047	0.047	0.000	0.000	0.000	0.000
390	A	418	ALA	0	-0.016	0.004	47.370	0.000	0.000	0.000	0.000	0.000	0.000
391	A	419	ILE	0	0.008	0.016	48.983	0.000	0.000	0.000	0.000	0.000	0.000
392	A	420	VAL	0	-0.009	-0.002	52.058	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	421	THR	0	-0.128	-0.079	48.434	0.000	0.000	0.000	0.000	0.000	0.000
394	A	422	LEU	0	-0.006	0.017	49.966	0.002	0.002	0.000	0.000	0.000	0.000
395	A	423	GLN	0	-0.006	-0.012	49.215	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	424	LEU	0	0.075	0.015	52.889	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	425	TYR	0	-0.024	-0.011	48.402	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	426	ARG	1	0.817	0.918	48.986	-0.047	-0.047	0.000	0.000	0.000	0.000
399	A	427	LEU	0	0.050	0.034	54.177	0.000	0.000	0.000	0.000	0.000	0.000
400	A	428	THR	0	-0.061	-0.017	56.539	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	429	ASN	0	0.047	0.003	57.396	0.000	0.000	0.000	0.000	0.000	0.000
402	A	430	THR	0	0.046	0.010	54.850	0.000	0.000	0.000	0.000	0.000	0.000
403	A	431	ASP	-1	-0.900	-0.951	51.719	0.046	0.046	0.000	0.000	0.000	0.000
404	A	432	VAL	0	0.036	0.018	53.763	0.001	0.001	0.000	0.000	0.000	0.000
405	A	433	VAL	0	-0.002	0.002	54.457	0.000	0.000	0.000	0.000	0.000	0.000
406	A	434	VAL	0	0.033	0.021	48.651	0.000	0.000	0.000	0.000	0.000	0.000
407	A	435	LEU	0	-0.017	-0.019	49.733	0.002	0.002	0.000	0.000	0.000	0.000
408	A	436	GLN	0	-0.028	-0.010	51.014	0.000	0.000	0.000	0.000	0.000	0.000
409	A	437	GLU	-1	-0.912	-0.955	49.289	0.044	0.044	0.000	0.000	0.000	0.000
410	A	438	GLU	-1	-0.846	-0.896	44.914	0.058	0.058	0.000	0.000	0.000	0.000
411	A	439	GLU	-1	-0.866	-0.908	46.127	0.043	0.043	0.000	0.000	0.000	0.000
412	A	440	ALA	0	0.051	0.022	47.586	0.001	0.001	0.000	0.000	0.000	0.000
413	A	441	GLU	-1	-0.797	-0.870	41.350	0.067	0.067	0.000	0.000	0.000	0.000
414	A	442	LEU	0	0.019	-0.012	42.150	0.003	0.003	0.000	0.000	0.000	0.000
415	A	443	ARG	1	0.721	0.832	42.902	-0.041	-0.041	0.000	0.000	0.000	0.000
416	A	444	GLU	-1	-0.962	-0.987	43.314	0.052	0.052	0.000	0.000	0.000	0.000
417	A	445	LYS	1	0.780	0.880	37.556	-0.069	-0.069	0.000	0.000	0.000	0.000
418	A	446	ILE	0	-0.019	-0.012	39.385	0.002	0.002	0.000	0.000	0.000	0.000
419	A	447	ALA	0	-0.010	-0.001	40.097	0.001	0.001	0.000	0.000	0.000	0.000
420	A	448	MET	0	-0.019	0.006	38.075	0.001	0.001	0.000	0.000	0.000	0.000
421	A	449	LEU	0	-0.031	-0.033	34.044	0.003	0.003	0.000	0.000	0.000	0.000
422	A	450	ALA	0	-0.013	-0.020	36.029	0.002	0.002	0.000	0.000	0.000	0.000
423	A	451	ALA	0	0.000	0.006	38.160	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	452	ILE	0	-0.047	-0.018	32.403	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	453	ILE	0	-0.040	-0.030	32.463	0.002	0.002	0.000	0.000	0.000	0.000
426	A	454	GLY	0	-0.004	0.008	34.066	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	455	ASP	-1	-0.784	-0.888	35.858	0.040	0.040	0.000	0.000	0.000	0.000
428	A	456	GLU	-1	-0.789	-0.861	30.558	0.062	0.062	0.000	0.000	0.000	0.000
429	A	457	ARG	1	0.856	0.894	33.194	-0.043	-0.043	0.000	0.000	0.000	0.000
430	A	458	THR	0	-0.006	0.002	34.549	0.003	0.003	0.000	0.000	0.000	0.000
431	A	459	MET	0	0.007	0.039	28.541	0.005	0.005	0.000	0.000	0.000	0.000
432	A	460	TYR	0	0.020	-0.010	27.205	0.009	0.009	0.000	0.000	0.000	0.000
433	A	461	ASN	0	-0.051	-0.039	31.049	0.001	0.001	0.000	0.000	0.000	0.000
434	A	462	LEU	0	0.006	0.017	30.978	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	463	MET	0	-0.017	0.007	25.774	0.006	0.006	0.000	0.000	0.000	0.000
436	A	464	LYN	0	0.058	0.046	28.901	0.006	0.006	0.000	0.000	0.000	0.000
437	A	465	LYS	1	0.796	0.889	30.714	-0.080	-0.080	0.000	0.000	0.000	0.000
438	A	466	GLU	-1	-0.802	-0.876	26.884	0.130	0.130	0.000	0.000	0.000	0.000
439	A	467	LEU	0	-0.012	-0.005	24.273	0.005	0.005	0.000	0.000	0.000	0.000
440	A	468	ARG	1	0.902	0.927	27.970	-0.060	-0.060	0.000	0.000	0.000	0.000
441	A	469	GLU	-1	-0.870	-0.917	31.161	0.081	0.081	0.000	0.000	0.000	0.000
442	A	470	VAL	0	0.006	0.007	25.056	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	471	LYS	1	0.780	0.873	28.555	-0.056	-0.056	0.000	0.000	0.000	0.000
444	A	472	LYS	1	0.909	0.945	29.538	-0.065	-0.065	0.000	0.000	0.000	0.000
445	A	473	LYS	1	0.799	0.900	30.097	-0.111	-0.111	0.000	0.000	0.000	0.000
446	A	474	PHE	0	0.025	-0.004	26.559	0.002	0.002	0.000	0.000	0.000	0.000
447	A	475	ALA	0	-0.019	0.010	27.831	0.001	0.001	0.000	0.000	0.000	0.000
448	A	476	THR	0	0.056	0.033	27.123	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	477	PRO	0	-0.020	-0.004	29.299	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	478	ARG	1	0.734	0.836	25.798	-0.015	-0.015	0.000	0.000	0.000	0.000
451	A	479	LEU	0	0.052	0.052	25.760	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	480	SER	0	-0.037	-0.016	26.698	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	481	SER	0	-0.003	-0.024	28.856	0.003	0.003	0.000	0.000	0.000	0.000
454	A	482	LEU	0	0.006	0.018	27.904	-0.005	-0.005	0.000	0.000	0.000	0.000

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