FMO DATABASE

FMODB ID: 1N96Z

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	OptH
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	-7818462.435695
FMO2-HF: Nuclear repulsion	7639129.677788
FMO2-HF: Total energy	-179332.757907
FMO2-MP2: Total energy	-179858.525849

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.
-0.073999999999998	3.125	0.055	-1.271	-1.981	-0.001

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 : 0.016 / q_NPA : -0.002

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	-0.011	-0.003	3.823	0.858	2.266	-0.013	-0.693	-0.702	0.002
4	A	32	ASP	-1	-0.797	-0.912	6.218	1.111	1.111	0.000	0.000	0.000	0.000
5	A	33	ILE	0	0.013	-0.011	8.680	-0.225	-0.225	0.000	0.000	0.000	0.000
6	A	34	ARG	1	0.863	0.955	12.138	-0.557	-0.557	0.000	0.000	0.000	0.000
7	A	35	ASP	-1	-0.745	-0.890	11.186	0.235	0.235	0.000	0.000	0.000	0.000
8	A	36	GLY	0	-0.017	-0.014	10.797	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	37	LEU	0	-0.040	-0.006	8.817	-0.131	-0.131	0.000	0.000	0.000	0.000
10	A	38	LYS	1	0.937	0.959	3.772	1.617	1.892	0.001	-0.061	-0.215	0.000
11	A	39	PRO	0	0.043	0.002	3.059	-0.526	-0.166	0.027	-0.083	-0.304	0.000
12	A	40	VAL	0	0.033	0.023	5.637	0.035	0.035	0.000	0.000	0.000	0.000
13	A	41	GLN	0	0.081	0.032	7.541	0.027	0.027	0.000	0.000	0.000	0.000
14	A	42	ARG	1	0.903	0.974	7.829	-0.411	-0.411	0.000	0.000	0.000	0.000
15	A	43	ARG	1	0.852	0.903	8.217	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	44	ILE	0	-0.020	-0.001	11.598	0.015	0.015	0.000	0.000	0.000	0.000
17	A	45	LEU	0	0.008	0.014	13.721	0.020	0.020	0.000	0.000	0.000	0.000
18	A	46	TYR	0	0.030	0.002	14.739	0.012	0.012	0.000	0.000	0.000	0.000
19	A	47	SER	0	-0.007	0.004	15.912	0.010	0.010	0.000	0.000	0.000	0.000
20	A	48	MET	0	-0.023	-0.018	17.518	0.005	0.005	0.000	0.000	0.000	0.000
21	A	49	ASN	0	0.011	-0.002	19.359	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	50	LYS	1	0.945	0.992	20.662	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	51	ASP	-1	-0.822	-0.895	22.188	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	52	SER	0	-0.108	-0.057	24.110	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	53	ASN	0	-0.029	-0.014	22.216	0.001	0.001	0.000	0.000	0.000	0.000
26	A	54	THR	0	0.036	0.001	23.172	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	55	PHE	0	0.044	0.010	24.970	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	56	ASP	-1	-0.892	-0.941	26.776	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	57	LYS	1	0.933	0.987	28.549	0.013	0.013	0.000	0.000	0.000	0.000
30	A	58	SER	0	0.002	-0.014	29.391	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	59	TYR	0	0.018	0.016	26.011	0.002	0.002	0.000	0.000	0.000	0.000
32	A	60	ARG	1	0.820	0.912	21.388	0.054	0.054	0.000	0.000	0.000	0.000
33	A	61	LYS	1	0.969	0.961	24.999	0.049	0.049	0.000	0.000	0.000	0.000
34	A	62	SER	0	0.048	0.016	21.536	0.004	0.004	0.000	0.000	0.000	0.000
35	A	63	ALA	0	0.017	0.008	21.278	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	64	LYS	1	0.947	0.972	22.442	0.045	0.045	0.000	0.000	0.000	0.000
37	A	65	SER	0	-0.025	0.004	19.538	0.007	0.007	0.000	0.000	0.000	0.000
38	A	66	VAL	0	0.035	0.007	16.550	0.003	0.003	0.000	0.000	0.000	0.000
39	A	67	GLY	0	0.026	0.021	17.932	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	68	ASN	0	0.006	0.004	20.106	0.006	0.006	0.000	0.000	0.000	0.000
41	A	69	ILE	0	-0.047	-0.018	13.582	0.007	0.007	0.000	0.000	0.000	0.000
42	A	70	MET	0	-0.043	-0.003	15.144	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	71	GLY	0	-0.042	-0.013	16.498	0.008	0.008	0.000	0.000	0.000	0.000
44	A	72	ASN	0	-0.038	-0.003	18.319	0.003	0.003	0.000	0.000	0.000	0.000
45	A	73	PHE	0	0.025	0.013	13.277	0.012	0.012	0.000	0.000	0.000	0.000
46	A	74	HIS	0	-0.027	-0.025	7.361	0.078	0.078	0.000	0.000	0.000	0.000
47	A	75	PRO	0	0.047	0.043	12.070	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	76	HIS	0	-0.039	-0.032	9.330	0.015	0.015	0.000	0.000	0.000	0.000
49	A	77	GLY	0	0.020	0.017	12.376	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	78	ASP	-1	-0.798	-0.935	13.951	-0.164	-0.164	0.000	0.000	0.000	0.000
51	A	79	SER	0	-0.138	-0.059	15.297	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	80	SER	0	0.016	-0.001	9.869	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	81	ILE	0	-0.024	0.000	10.563	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	82	TYR	0	0.029	-0.002	12.825	0.000	0.000	0.000	0.000	0.000	0.000
55	A	83	ASP	-1	-0.829	-0.920	12.250	-0.304	-0.304	0.000	0.000	0.000	0.000
56	A	84	ALA	0	-0.038	-0.015	10.007	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	85	MET	0	-0.012	-0.024	11.772	0.023	0.023	0.000	0.000	0.000	0.000
58	A	86	VAL	0	-0.003	0.006	15.019	0.028	0.028	0.000	0.000	0.000	0.000
59	A	87	ARG	1	0.959	0.998	11.330	0.454	0.454	0.000	0.000	0.000	0.000
60	A	88	MET	0	-0.080	-0.032	12.584	0.007	0.007	0.000	0.000	0.000	0.000
61	A	89	SER	0	0.012	0.005	15.861	0.034	0.034	0.000	0.000	0.000	0.000
62	A	90	GLN	0	0.006	0.016	17.343	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	91	ASN	0	0.022	-0.001	19.213	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	92	TRP	0	0.098	0.053	20.374	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	93	LYS	1	0.830	0.921	15.360	0.252	0.252	0.000	0.000	0.000	0.000
66	A	94	ASN	0	-0.033	-0.007	13.559	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	95	ARG	1	0.892	0.948	17.125	0.088	0.088	0.000	0.000	0.000	0.000
68	A	96	GLU	-1	-0.885	-0.939	19.316	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	97	ILE	0	-0.043	-0.016	18.443	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	98	LEU	0	-0.019	-0.005	14.018	0.017	0.017	0.000	0.000	0.000	0.000
71	A	99	VAL	0	-0.016	-0.007	16.573	0.013	0.013	0.000	0.000	0.000	0.000
72	A	100	GLU	-1	-0.838	-0.937	19.226	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	101	MET	0	-0.046	-0.038	19.301	0.002	0.002	0.000	0.000	0.000	0.000
74	A	102	HIS	0	0.001	0.027	23.892	0.004	0.004	0.000	0.000	0.000	0.000
75	A	103	GLY	0	0.003	-0.007	27.286	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	104	ASN	0	-0.027	-0.025	26.067	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	105	ASN	0	0.019	-0.007	21.283	0.003	0.003	0.000	0.000	0.000	0.000
78	A	106	GLY	0	0.042	0.028	21.530	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	107	SER	0	-0.036	-0.028	23.869	0.001	0.001	0.000	0.000	0.000	0.000
80	A	108	MET	0	-0.026	-0.015	24.560	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	109	ASP	-1	-0.881	-0.919	24.912	-0.116	-0.116	0.000	0.000	0.000	0.000
82	A	110	GLY	0	-0.072	-0.043	22.953	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	111	ASP	-1	-0.879	-0.936	23.827	-0.117	-0.117	0.000	0.000	0.000	0.000
84	A	112	PRO	0	-0.071	-0.035	22.371	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	113	PRO	0	0.015	0.019	19.415	0.011	0.011	0.000	0.000	0.000	0.000
86	A	114	ALA	0	-0.006	-0.001	22.701	0.007	0.007	0.000	0.000	0.000	0.000
87	A	115	ALA	0	0.017	0.005	22.332	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	116	MET	0	0.028	0.001	20.599	0.005	0.005	0.000	0.000	0.000	0.000
89	A	117	ARG	1	0.889	0.949	22.726	0.098	0.098	0.000	0.000	0.000	0.000
90	A	118	TYR	0	-0.025	-0.037	26.121	0.007	0.007	0.000	0.000	0.000	0.000
91	A	119	THR	0	0.052	0.062	23.325	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	120	GLU	-1	-0.976	-0.996	25.331	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	121	ALA	0	-0.013	-0.013	21.533	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.869	0.963	22.867	0.060	0.060	0.000	0.000	0.000	0.000
95	A	123	LEU	0	-0.010	0.005	18.107	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	124	SER	0	0.010	-0.008	21.091	0.009	0.009	0.000	0.000	0.000	0.000
97	A	125	GLU	-1	-0.906	-0.971	22.579	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	126	ILE	0	0.007	0.007	20.762	0.009	0.009	0.000	0.000	0.000	0.000
99	A	127	ALA	0	0.025	0.012	18.413	0.008	0.008	0.000	0.000	0.000	0.000
100	A	128	GLY	0	0.026	0.017	19.276	0.012	0.012	0.000	0.000	0.000	0.000
101	A	129	TYR	0	-0.004	-0.012	21.971	0.011	0.011	0.000	0.000	0.000	0.000
102	A	130	LEU	0	-0.045	-0.019	15.084	0.014	0.014	0.000	0.000	0.000	0.000
103	A	131	LEU	0	-0.024	-0.024	17.078	0.024	0.024	0.000	0.000	0.000	0.000
104	A	132	GLN	0	0.001	0.016	19.499	0.008	0.008	0.000	0.000	0.000	0.000
105	A	133	ASP	-1	-0.829	-0.930	22.241	0.067	0.067	0.000	0.000	0.000	0.000
106	A	134	ILE	0	-0.027	0.004	18.097	0.012	0.012	0.000	0.000	0.000	0.000
107	A	135	GLU	-1	-0.905	-0.968	21.524	0.061	0.061	0.000	0.000	0.000	0.000
108	A	136	LYS	1	0.836	0.948	24.231	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	137	LYS	1	0.900	0.936	23.754	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	138	THR	0	-0.019	-0.015	21.892	0.011	0.011	0.000	0.000	0.000	0.000
111	A	139	VAL	0	0.016	0.020	16.998	0.014	0.014	0.000	0.000	0.000	0.000
112	A	140	PRO	0	-0.019	-0.009	15.739	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	141	PHE	0	0.008	-0.019	16.154	0.016	0.016	0.000	0.000	0.000	0.000
114	A	142	ALA	0	-0.043	-0.016	13.895	0.015	0.015	0.000	0.000	0.000	0.000
115	A	143	TRP	0	-0.009	-0.020	16.039	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	144	ASN	0	-0.056	-0.032	15.296	0.028	0.028	0.000	0.000	0.000	0.000
117	A	145	PHE	0	-0.004	0.011	13.371	0.019	0.019	0.000	0.000	0.000	0.000
118	A	146	ASP	-1	-0.854	-0.942	14.991	0.033	0.033	0.000	0.000	0.000	0.000
119	A	147	ASP	-1	-0.935	-0.970	18.218	0.122	0.122	0.000	0.000	0.000	0.000
120	A	148	THR	0	-0.034	0.007	20.004	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	149	GLU	-1	-0.914	-0.973	19.657	0.022	0.022	0.000	0.000	0.000	0.000
122	A	150	LYS	1	0.892	0.949	18.230	-0.134	-0.134	0.000	0.000	0.000	0.000
123	A	151	GLU	-1	-0.818	-0.906	11.956	0.116	0.116	0.000	0.000	0.000	0.000
124	A	152	PRO	0	-0.038	-0.002	13.711	0.035	0.035	0.000	0.000	0.000	0.000
125	A	153	THR	0	-0.013	-0.013	11.246	0.027	0.027	0.000	0.000	0.000	0.000
126	A	154	VAL	0	-0.064	-0.040	10.734	0.109	0.109	0.000	0.000	0.000	0.000
127	A	155	LEU	0	-0.012	-0.004	12.892	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	156	PRO	0	-0.002	-0.019	15.271	0.022	0.022	0.000	0.000	0.000	0.000
129	A	157	ALA	0	-0.051	-0.007	16.406	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	158	ALA	0	0.038	0.033	18.505	0.008	0.008	0.000	0.000	0.000	0.000
131	A	159	PHE	0	0.009	-0.009	18.386	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	160	PRO	0	0.032	0.014	17.509	0.007	0.007	0.000	0.000	0.000	0.000
133	A	161	ASN	0	0.040	0.017	12.531	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	162	LEU	0	0.023	0.017	11.133	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	163	LEU	0	-0.034	-0.015	13.941	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	164	VAL	0	0.006	0.004	17.176	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	165	ASN	0	-0.026	-0.033	14.346	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	166	GLY	0	-0.004	0.032	13.754	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	167	SER	0	-0.088	-0.064	7.414	-0.111	-0.111	0.000	0.000	0.000	0.000
140	A	168	THR	0	0.075	0.055	9.176	0.119	0.119	0.000	0.000	0.000	0.000
141	A	169	GLY	0	-0.054	-0.034	5.750	-0.228	-0.228	0.000	0.000	0.000	0.000
142	A	170	ILE	0	-0.027	-0.019	3.741	0.230	0.429	0.001	-0.038	-0.162	0.000
143	A	171	SER	0	0.040	0.048	3.260	-1.596	-0.855	0.039	-0.342	-0.438	-0.003
144	A	172	ALA	0	-0.071	-0.034	5.307	0.137	0.177	-0.001	0.000	-0.038	0.000
145	A	173	GLY	0	-0.005	0.005	9.024	0.066	0.066	0.000	0.000	0.000	0.000
146	A	174	TYR	0	0.008	-0.021	9.880	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	175	ALA	0	0.055	0.022	8.377	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	176	THR	0	-0.101	-0.033	5.942	0.113	0.113	0.000	0.000	0.000	0.000
149	A	177	ASP	-1	-0.810	-0.926	8.930	-0.544	-0.544	0.000	0.000	0.000	0.000
150	A	178	ILE	0	-0.047	-0.006	10.083	0.097	0.097	0.000	0.000	0.000	0.000
151	A	179	PRO	0	0.026	0.020	13.629	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	180	PRO	0	0.021	0.025	16.345	0.021	0.021	0.000	0.000	0.000	0.000
153	A	181	HIS	0	0.040	0.035	18.178	0.023	0.023	0.000	0.000	0.000	0.000
154	A	182	ASN	0	0.004	-0.010	21.264	0.004	0.004	0.000	0.000	0.000	0.000
155	A	183	LEU	0	0.037	0.010	21.994	0.010	0.010	0.000	0.000	0.000	0.000
156	A	184	ALA	0	0.024	0.003	23.831	0.011	0.011	0.000	0.000	0.000	0.000
157	A	185	GLU	-1	-0.776	-0.875	25.969	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	186	VAL	0	-0.013	-0.003	20.569	0.008	0.008	0.000	0.000	0.000	0.000
159	A	187	ILE	0	-0.047	-0.021	23.740	0.013	0.013	0.000	0.000	0.000	0.000
160	A	188	ASP	-1	-0.825	-0.893	25.896	0.009	0.009	0.000	0.000	0.000	0.000
161	A	189	ALA	0	-0.004	0.001	25.251	0.005	0.005	0.000	0.000	0.000	0.000
162	A	190	ALA	0	-0.040	-0.021	23.828	0.008	0.008	0.000	0.000	0.000	0.000
163	A	191	VAL	0	0.004	-0.019	25.557	0.007	0.007	0.000	0.000	0.000	0.000
164	A	192	TYR	0	0.052	0.048	29.055	0.002	0.002	0.000	0.000	0.000	0.000
165	A	193	MET	0	-0.018	-0.024	24.174	0.001	0.001	0.000	0.000	0.000	0.000
166	A	194	ILE	0	-0.082	-0.022	26.511	0.007	0.007	0.000	0.000	0.000	0.000
167	A	195	ASP	-1	-0.889	-0.943	28.974	0.041	0.041	0.000	0.000	0.000	0.000
168	A	196	HIS	0	-0.142	-0.063	31.124	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	197	PRO	0	0.053	0.015	28.574	0.001	0.001	0.000	0.000	0.000	0.000
170	A	198	THR	0	-0.052	-0.022	28.154	0.005	0.005	0.000	0.000	0.000	0.000
171	A	199	ALA	0	0.002	0.013	28.142	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	200	LYS	1	0.882	0.933	28.483	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	201	ILE	0	0.085	0.013	25.575	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	202	ASP	-1	-0.877	-0.944	28.246	0.006	0.006	0.000	0.000	0.000	0.000
175	A	203	LYS	1	0.957	0.978	31.393	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	204	LEU	0	0.033	0.007	26.202	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	205	MET	0	-0.079	-0.028	27.296	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	206	GLU	-1	-0.943	-0.956	29.505	0.003	0.003	0.000	0.000	0.000	0.000
179	A	207	PHE	0	-0.057	-0.022	29.079	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	208	LEU	0	0.018	0.006	22.455	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	209	PRO	0	-0.023	-0.010	26.667	0.000	0.000	0.000	0.000	0.000	0.000
182	A	210	GLY	0	0.034	0.009	24.809	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	211	PRO	0	-0.044	-0.026	20.885	0.003	0.003	0.000	0.000	0.000	0.000
184	A	212	ASP	-1	-0.796	-0.931	21.881	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	213	PHE	0	0.012	0.017	18.658	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	214	PRO	0	-0.020	-0.013	19.905	0.013	0.013	0.000	0.000	0.000	0.000
187	A	215	THR	0	0.031	0.009	21.868	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	216	GLY	0	0.031	0.033	24.506	0.007	0.007	0.000	0.000	0.000	0.000
189	A	217	ALA	0	-0.050	-0.032	26.177	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	218	ILE	0	-0.059	-0.028	28.474	0.008	0.008	0.000	0.000	0.000	0.000
191	A	219	ILE	0	0.000	0.011	24.501	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	220	GLN	0	-0.017	-0.008	27.471	0.007	0.007	0.000	0.000	0.000	0.000
193	A	221	GLY	0	0.054	0.020	27.450	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	222	ARG	1	1.026	0.998	27.459	0.011	0.011	0.000	0.000	0.000	0.000
195	A	223	ASP	-1	-0.967	-0.995	28.356	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	224	GLU	-1	-0.806	-0.891	24.910	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	225	ILE	0	-0.004	0.016	23.620	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	226	LYS	1	0.935	0.967	23.485	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	227	LYS	1	0.856	0.918	23.722	0.036	0.036	0.000	0.000	0.000	0.000
200	A	228	ALA	0	-0.002	0.027	19.548	0.010	0.010	0.000	0.000	0.000	0.000
201	A	229	TYR	0	-0.021	-0.038	19.787	0.014	0.014	0.000	0.000	0.000	0.000
202	A	230	GLU	-1	-0.949	-0.962	21.899	0.033	0.033	0.000	0.000	0.000	0.000
203	A	231	THR	0	-0.071	-0.058	20.389	0.011	0.011	0.000	0.000	0.000	0.000
204	A	232	GLY	0	0.044	0.021	16.610	0.021	0.021	0.000	0.000	0.000	0.000
205	A	233	LYS	1	0.865	0.929	14.748	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	234	GLY	0	0.008	0.003	17.954	0.016	0.016	0.000	0.000	0.000	0.000
207	A	235	ARG	1	0.880	0.957	20.004	0.073	0.073	0.000	0.000	0.000	0.000
208	A	236	VAL	0	0.022	0.004	21.982	0.008	0.008	0.000	0.000	0.000	0.000
209	A	237	VAL	0	-0.063	-0.011	23.774	0.005	0.005	0.000	0.000	0.000	0.000
210	A	238	VAL	0	0.008	0.014	22.745	0.006	0.006	0.000	0.000	0.000	0.000
211	A	239	ARG	1	0.930	0.966	25.868	0.056	0.056	0.000	0.000	0.000	0.000
212	A	240	SER	0	0.051	0.009	29.103	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	241	LYS	1	0.864	0.959	30.534	0.058	0.058	0.000	0.000	0.000	0.000
214	A	242	THR	0	-0.018	-0.017	33.141	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	243	GLU	-1	-0.875	-0.939	36.180	-0.043	-0.043	0.000	0.000	0.000	0.000
216	A	244	ILE	0	-0.023	-0.006	39.546	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	245	GLU	-1	-0.860	-0.920	42.725	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	246	DLY	1	0.772	0.868	44.698	0.032	0.032	0.000	0.000	0.000	0.000
219	A	247	LEU	0	0.015	0.031	46.758	0.000	0.000	0.000	0.000	0.000	0.000
220	A	248	LYS	1	0.916	0.933	49.904	0.029	0.029	0.000	0.000	0.000	0.000
221	A	249	GLY	0	0.002	-0.003	53.309	0.000	0.000	0.000	0.000	0.000	0.000
222	A	250	GLY	0	-0.003	-0.004	54.005	0.000	0.000	0.000	0.000	0.000	0.000
223	A	251	LYN	0	0.037	0.027	49.964	0.000	0.000	0.000	0.000	0.000	0.000
224	A	252	GLU	-1	-0.800	-0.900	46.459	-0.035	-0.035	0.000	0.000	0.000	0.000
225	A	253	GLN	0	0.050	-0.001	42.347	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	254	ILE	0	-0.067	-0.034	38.219	0.001	0.001	0.000	0.000	0.000	0.000
227	A	255	VAL	0	0.037	0.024	37.878	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	256	ILE	0	-0.061	-0.035	31.820	0.000	0.000	0.000	0.000	0.000	0.000
229	A	257	THR	0	-0.021	-0.018	33.610	0.001	0.001	0.000	0.000	0.000	0.000
230	A	258	GLU	-1	-0.824	-0.928	28.468	-0.076	-0.076	0.000	0.000	0.000	0.000
231	A	259	ILE	0	-0.047	-0.013	25.025	0.004	0.004	0.000	0.000	0.000	0.000
232	A	260	PRO	0	0.000	-0.025	23.578	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	261	TYR	0	-0.003	0.001	15.883	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	262	GLU	-1	-0.933	-0.976	14.722	-0.355	-0.355	0.000	0.000	0.000	0.000
235	A	263	ILE	0	-0.044	0.002	18.648	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	264	ASN	0	0.019	0.005	21.713	0.008	0.008	0.000	0.000	0.000	0.000
237	A	265	LYS	1	0.918	0.926	23.287	0.103	0.103	0.000	0.000	0.000	0.000
238	A	266	ALA	0	0.007	0.014	25.731	0.008	0.008	0.000	0.000	0.000	0.000
239	A	267	ASN	0	0.038	-0.002	23.864	0.015	0.015	0.000	0.000	0.000	0.000
240	A	268	LEU	0	-0.028	-0.002	26.899	0.007	0.007	0.000	0.000	0.000	0.000
241	A	269	VAL	0	0.041	0.024	28.598	0.006	0.006	0.000	0.000	0.000	0.000
242	A	270	LYS	1	0.868	0.934	30.353	0.088	0.088	0.000	0.000	0.000	0.000
243	A	271	LYS	1	0.936	0.963	28.104	0.106	0.106	0.000	0.000	0.000	0.000
244	A	272	ILE	0	-0.034	-0.017	31.810	0.004	0.004	0.000	0.000	0.000	0.000
245	A	273	ASP	-1	-0.864	-0.926	34.471	-0.061	-0.061	0.000	0.000	0.000	0.000
246	A	274	ASP	-1	-0.862	-0.942	33.156	-0.077	-0.077	0.000	0.000	0.000	0.000
247	A	275	VAL	0	-0.059	-0.026	34.936	0.003	0.003	0.000	0.000	0.000	0.000
248	A	276	ARG	1	0.906	0.959	37.618	0.059	0.059	0.000	0.000	0.000	0.000
249	A	277	VAL	0	0.000	0.016	39.319	0.003	0.003	0.000	0.000	0.000	0.000
250	A	278	ASN	0	-0.048	-0.017	39.272	0.006	0.006	0.000	0.000	0.000	0.000
251	A	279	ASN	0	-0.018	-0.028	40.676	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	280	LYS	1	0.900	0.965	38.942	0.053	0.053	0.000	0.000	0.000	0.000
253	A	281	VAL	0	-0.022	-0.004	40.335	0.000	0.000	0.000	0.000	0.000	0.000
254	A	282	ALA	0	-0.007	0.005	42.833	0.002	0.002	0.000	0.000	0.000	0.000
255	A	283	GLY	0	0.070	0.022	44.341	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	284	ILE	0	-0.046	-0.018	44.648	0.002	0.002	0.000	0.000	0.000	0.000
257	A	285	ALA	0	0.022	0.002	45.086	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	286	GLU	-1	-0.980	-0.980	42.998	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	287	VAL	0	-0.046	-0.027	36.445	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	288	ARG	1	0.880	0.948	38.943	0.049	0.049	0.000	0.000	0.000	0.000
261	A	289	ASP	-1	-0.864	-0.932	32.592	-0.088	-0.088	0.000	0.000	0.000	0.000
262	A	290	GLU	-1	-0.906	-0.950	35.781	-0.052	-0.052	0.000	0.000	0.000	0.000
263	A	291	SER	0	-0.032	-0.015	34.261	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	292	ASP	-1	-0.846	-0.918	34.288	-0.054	-0.054	0.000	0.000	0.000	0.000
265	A	293	ARG	1	0.848	0.913	29.970	0.074	0.074	0.000	0.000	0.000	0.000
266	A	294	ASP	-1	-0.922	-0.979	29.584	-0.093	-0.093	0.000	0.000	0.000	0.000
267	A	295	GLY	0	0.018	0.012	31.438	0.004	0.004	0.000	0.000	0.000	0.000
268	A	296	LEU	0	-0.032	-0.020	27.202	0.000	0.000	0.000	0.000	0.000	0.000
269	A	297	ARG	1	0.886	0.940	31.671	0.056	0.056	0.000	0.000	0.000	0.000
270	A	298	ILE	0	-0.047	-0.005	31.652	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	299	DAL	0	0.058	0.027	35.449	0.002	0.002	0.000	0.000	0.000	0.000
272	A	300	ILE	0	0.006	0.017	36.096	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	301	GLU	-1	-0.819	-0.924	40.279	-0.043	-0.043	0.000	0.000	0.000	0.000
274	A	302	LEU	0	-0.046	0.000	42.024	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	303	LYN	0	-0.051	-0.014	44.048	0.001	0.001	0.000	0.000	0.000	0.000
276	A	304	LYN	0	-0.004	0.006	47.788	0.000	0.000	0.000	0.000	0.000	0.000
277	A	305	ASP	-1	-0.868	-0.939	49.550	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	306	DAL	0	-0.024	-0.019	51.696	0.000	0.000	0.000	0.000	0.000	0.000
279	A	307	ASN	0	-0.137	-0.056	46.713	0.002	0.002	0.000	0.000	0.000	0.000
280	A	308	THR	0	0.077	0.029	45.545	0.000	0.000	0.000	0.000	0.000	0.000
281	A	309	GLU	-1	-0.800	-0.911	43.570	-0.042	-0.042	0.000	0.000	0.000	0.000
282	A	310	LEU	0	-0.059	-0.030	41.842	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	311	VAL	0	0.010	-0.002	39.684	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	312	LEU	0	0.081	0.043	37.308	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	313	ASN	0	0.003	-0.009	36.453	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	314	TYR	0	-0.026	-0.007	36.048	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	315	LEU	0	0.041	-0.007	34.504	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	316	PHE	0	0.037	0.050	32.008	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	317	LYS	1	0.896	0.962	30.828	0.050	0.050	0.000	0.000	0.000	0.000
290	A	318	TYR	0	-0.007	-0.021	30.850	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	319	THR	0	-0.058	-0.050	29.690	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	320	ASP	-1	-0.843	-0.924	23.869	-0.137	-0.137	0.000	0.000	0.000	0.000
293	A	321	LEU	0	-0.035	-0.015	26.493	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	322	GLN	0	-0.050	-0.024	27.831	0.007	0.007	0.000	0.000	0.000	0.000
295	A	323	ILE	0	0.040	0.043	21.859	0.001	0.001	0.000	0.000	0.000	0.000
296	A	324	ASN	0	-0.044	-0.044	22.749	0.011	0.011	0.000	0.000	0.000	0.000
297	A	325	TYR	0	0.028	0.021	15.267	0.011	0.011	0.000	0.000	0.000	0.000
298	A	326	ASN	0	-0.016	-0.030	17.049	0.038	0.038	0.000	0.000	0.000	0.000
299	A	327	PHE	0	0.026	0.023	15.872	-0.031	-0.031	0.000	0.000	0.000	0.000
300	A	328	ASN	0	-0.064	-0.054	11.748	0.072	0.072	0.000	0.000	0.000	0.000
301	A	329	MET	0	0.000	0.014	11.411	-0.065	-0.065	0.000	0.000	0.000	0.000
302	A	330	VAL	0	-0.009	0.000	8.461	0.071	0.071	0.000	0.000	0.000	0.000
303	A	331	ALA	0	0.000	-0.001	8.100	-0.126	-0.126	0.000	0.000	0.000	0.000
304	A	332	ILE	0	-0.030	-0.009	4.292	-0.172	0.004	0.001	-0.054	-0.122	0.000
305	A	333	ASP	-1	-0.828	-0.910	8.727	0.297	0.297	0.000	0.000	0.000	0.000
306	A	334	ASN	0	-0.033	-0.035	12.314	0.024	0.024	0.000	0.000	0.000	0.000
307	A	335	PHE	0	-0.021	0.005	10.258	-0.057	-0.057	0.000	0.000	0.000	0.000
308	A	336	THR	0	-0.004	-0.004	8.863	0.094	0.094	0.000	0.000	0.000	0.000
309	A	337	PRO	0	-0.046	-0.022	5.746	-0.078	-0.078	0.000	0.000	0.000	0.000
310	A	338	ARG	1	0.955	0.991	8.313	-0.449	-0.449	0.000	0.000	0.000	0.000
311	A	339	GLN	0	-0.001	-0.005	11.707	-0.063	-0.063	0.000	0.000	0.000	0.000
312	A	340	VAL	0	-0.040	-0.027	13.166	0.013	0.013	0.000	0.000	0.000	0.000
313	A	341	GLY	0	0.090	0.053	15.564	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	342	ILE	0	0.039	-0.014	18.625	0.018	0.018	0.000	0.000	0.000	0.000
315	A	343	VAL	0	0.065	0.028	20.803	0.011	0.011	0.000	0.000	0.000	0.000
316	A	344	PRO	0	-0.040	-0.024	18.294	0.009	0.009	0.000	0.000	0.000	0.000
317	A	345	ILE	0	0.031	0.038	15.520	0.036	0.036	0.000	0.000	0.000	0.000
318	A	346	LEU	0	0.023	-0.007	17.636	0.016	0.016	0.000	0.000	0.000	0.000
319	A	347	SER	0	-0.032	-0.013	20.557	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	348	SER	0	-0.008	-0.012	16.343	0.013	0.013	0.000	0.000	0.000	0.000
321	A	349	TYR	0	-0.016	0.001	17.481	0.006	0.006	0.000	0.000	0.000	0.000
322	A	350	ILE	0	0.011	0.002	18.977	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	351	ALA	0	-0.026	-0.015	20.507	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	352	HIS	0	-0.011	0.004	16.786	0.024	0.024	0.000	0.000	0.000	0.000
325	A	353	ARG	1	0.893	0.931	19.833	-0.087	-0.087	0.000	0.000	0.000	0.000
326	A	354	ARG	1	0.908	0.959	22.386	-0.118	-0.118	0.000	0.000	0.000	0.000
327	A	355	GLU	-1	-0.936	-0.961	21.877	0.145	0.145	0.000	0.000	0.000	0.000
328	A	356	VAL	0	0.002	0.018	20.421	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	357	ILE	0	0.032	0.014	23.159	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	358	LEU	0	-0.038	-0.029	26.695	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	359	ALA	0	-0.038	-0.013	24.730	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	360	ARG	1	0.944	0.988	26.225	-0.061	-0.061	0.000	0.000	0.000	0.000
333	A	361	SER	0	-0.044	-0.037	27.762	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	362	ARG	1	0.977	0.985	27.269	-0.104	-0.104	0.000	0.000	0.000	0.000
335	A	363	PHE	0	-0.011	0.016	28.715	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	364	ASP	-1	-0.851	-0.984	30.847	0.047	0.047	0.000	0.000	0.000	0.000
337	A	365	LYS	1	0.857	0.942	33.282	-0.054	-0.054	0.000	0.000	0.000	0.000
338	A	366	GLU	-1	-0.894	-0.948	34.592	0.054	0.054	0.000	0.000	0.000	0.000
339	A	367	LYS	1	0.866	0.955	31.894	-0.050	-0.050	0.000	0.000	0.000	0.000
340	A	368	ALA	0	0.002	-0.012	36.228	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	369	GLU	-1	-0.806	-0.893	38.900	0.044	0.044	0.000	0.000	0.000	0.000
342	A	370	LYS	1	0.871	0.942	38.188	-0.044	-0.044	0.000	0.000	0.000	0.000
343	A	371	ARG	1	0.916	0.972	40.266	-0.025	-0.025	0.000	0.000	0.000	0.000
344	A	372	LEU	0	0.016	0.008	42.181	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	373	HIS	0	0.030	0.018	44.535	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	374	ILE	0	-0.003	0.005	43.360	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	375	VAL	0	0.017	0.003	45.498	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	376	GLU	-1	-0.896	-0.964	48.232	0.025	0.025	0.000	0.000	0.000	0.000
349	A	377	GLY	0	0.000	0.000	50.323	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	378	LEU	0	-0.004	-0.024	48.671	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	379	ILE	0	-0.027	0.003	51.984	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	380	ARG	1	0.898	0.957	53.554	-0.021	-0.021	0.000	0.000	0.000	0.000
353	A	381	VAL	0	0.053	0.034	54.978	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	382	ILE	0	-0.025	-0.005	54.786	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	383	SER	0	-0.100	-0.049	58.526	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	384	ILE	0	0.016	0.011	60.153	0.000	0.000	0.000	0.000	0.000	0.000
357	A	385	LEU	0	0.027	-0.003	60.451	0.000	0.000	0.000	0.000	0.000	0.000
358	A	386	ASP	-1	-0.899	-0.957	62.028	0.010	0.010	0.000	0.000	0.000	0.000
359	A	387	GLU	-1	-0.963	-0.981	63.860	0.013	0.013	0.000	0.000	0.000	0.000
360	A	388	VAL	0	0.006	0.014	57.591	0.000	0.000	0.000	0.000	0.000	0.000
361	A	389	ILE	0	-0.012	-0.008	59.834	0.000	0.000	0.000	0.000	0.000	0.000
362	A	390	ALA	0	-0.096	-0.063	61.893	0.000	0.000	0.000	0.000	0.000	0.000
363	A	391	LEU	0	0.044	0.030	60.528	0.000	0.000	0.000	0.000	0.000	0.000
364	A	392	ILE	0	0.001	0.016	57.084	0.000	0.000	0.000	0.000	0.000	0.000
365	A	393	ARG	1	0.905	0.951	60.717	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	394	ALA	0	-0.059	-0.022	63.401	0.000	0.000	0.000	0.000	0.000	0.000
367	A	395	SER	0	-0.014	-0.005	60.588	0.000	0.000	0.000	0.000	0.000	0.000
368	A	396	GLU	-1	-0.954	-0.953	61.006	0.011	0.011	0.000	0.000	0.000	0.000
369	A	397	ASN	0	-0.009	-0.022	56.434	0.000	0.000	0.000	0.000	0.000	0.000
370	A	398	LYS	1	0.855	0.907	47.912	-0.019	-0.019	0.000	0.000	0.000	0.000
371	A	399	ALA	0	0.002	-0.018	52.679	0.000	0.000	0.000	0.000	0.000	0.000
372	A	400	ASP	-1	-0.861	-0.926	54.142	0.016	0.016	0.000	0.000	0.000	0.000
373	A	401	ALA	0	0.027	0.019	56.357	0.000	0.000	0.000	0.000	0.000	0.000
374	A	402	LYS	1	0.816	0.905	48.446	-0.023	-0.023	0.000	0.000	0.000	0.000
375	A	403	GLU	-1	-0.910	-0.947	54.800	0.022	0.022	0.000	0.000	0.000	0.000
376	A	404	ASN	0	0.010	-0.016	56.909	0.000	0.000	0.000	0.000	0.000	0.000
377	A	405	LEU	0	-0.050	-0.009	54.808	0.000	0.000	0.000	0.000	0.000	0.000
378	A	406	LYS	1	0.884	0.960	56.824	-0.019	-0.019	0.000	0.000	0.000	0.000
379	A	407	VAL	0	0.086	0.066	59.518	0.000	0.000	0.000	0.000	0.000	0.000
380	A	408	SER	0	-0.061	-0.104	58.348	0.000	0.000	0.000	0.000	0.000	0.000
381	A	409	TYR	0	-0.049	-0.081	57.450	0.000	0.000	0.000	0.000	0.000	0.000
382	A	410	ASP	-1	-0.877	-0.946	55.855	0.021	0.021	0.000	0.000	0.000	0.000
383	A	411	PHE	0	-0.119	0.060	53.307	0.001	0.001	0.000	0.000	0.000	0.000
384	A	412	THR	0	0.033	0.023	48.922	0.001	0.001	0.000	0.000	0.000	0.000
385	A	413	GLU	-1	-0.809	-0.926	47.055	0.026	0.026	0.000	0.000	0.000	0.000
386	A	414	GLU	-1	-0.907	-0.957	43.964	0.033	0.033	0.000	0.000	0.000	0.000
387	A	415	GLN	0	-0.063	-0.048	46.006	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	416	ALA	0	0.055	0.022	48.478	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	417	GLU	-1	-0.848	-0.908	45.168	0.020	0.020	0.000	0.000	0.000	0.000
390	A	418	ALA	0	-0.009	0.011	46.718	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	419	ILE	0	0.002	0.014	48.280	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	420	VAL	0	-0.009	-0.005	51.256	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	421	THR	0	-0.128	-0.082	47.817	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	422	LEU	0	-0.004	0.017	49.155	0.000	0.000	0.000	0.000	0.000	0.000
395	A	423	GLN	0	-0.006	-0.009	48.714	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	424	LEU	0	0.074	0.008	52.019	0.000	0.000	0.000	0.000	0.000	0.000
397	A	425	TYR	0	-0.036	-0.011	47.377	0.000	0.000	0.000	0.000	0.000	0.000
398	A	426	ARG	1	0.831	0.920	47.978	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	427	LEU	0	0.057	0.039	53.294	0.001	0.001	0.000	0.000	0.000	0.000
400	A	428	THR	0	-0.058	-0.017	55.598	0.000	0.000	0.000	0.000	0.000	0.000
401	A	429	ASN	0	0.049	0.001	56.504	0.001	0.001	0.000	0.000	0.000	0.000
402	A	430	THR	0	0.061	0.018	53.794	0.000	0.000	0.000	0.000	0.000	0.000
403	A	431	ASP	-1	-0.929	-0.957	50.863	0.009	0.009	0.000	0.000	0.000	0.000
404	A	432	VAL	0	0.031	0.016	52.884	0.001	0.001	0.000	0.000	0.000	0.000
405	A	433	VAL	0	-0.004	0.000	53.522	0.001	0.001	0.000	0.000	0.000	0.000
406	A	434	VAL	0	0.036	0.020	47.761	0.001	0.001	0.000	0.000	0.000	0.000
407	A	435	LEU	0	-0.014	-0.016	48.905	0.001	0.001	0.000	0.000	0.000	0.000
408	A	436	GLN	0	-0.018	-0.006	50.293	0.001	0.001	0.000	0.000	0.000	0.000
409	A	437	GLU	-1	-0.927	-0.961	48.459	0.013	0.013	0.000	0.000	0.000	0.000
410	A	438	GLU	-1	-0.931	-0.964	44.323	0.021	0.021	0.000	0.000	0.000	0.000
411	A	439	GLU	-1	-0.928	-0.964	45.459	0.023	0.023	0.000	0.000	0.000	0.000
412	A	440	ALA	0	0.043	0.014	47.025	0.002	0.002	0.000	0.000	0.000	0.000
413	A	441	GLU	-1	-0.802	-0.870	40.551	0.027	0.027	0.000	0.000	0.000	0.000
414	A	442	LEU	0	0.027	-0.013	41.199	0.002	0.002	0.000	0.000	0.000	0.000
415	A	443	ARG	1	0.844	0.942	42.415	-0.022	-0.022	0.000	0.000	0.000	0.000
416	A	444	GLU	-1	-0.958	-0.992	42.496	0.025	0.025	0.000	0.000	0.000	0.000
417	A	445	LYS	1	0.786	0.891	36.826	-0.027	-0.027	0.000	0.000	0.000	0.000
418	A	446	ILE	0	-0.015	-0.016	38.973	0.003	0.003	0.000	0.000	0.000	0.000
419	A	447	ALA	0	-0.010	-0.003	39.821	0.003	0.003	0.000	0.000	0.000	0.000
420	A	448	MET	0	-0.018	0.008	37.672	0.002	0.002	0.000	0.000	0.000	0.000
421	A	449	LEU	0	-0.043	-0.038	33.712	0.003	0.003	0.000	0.000	0.000	0.000
422	A	450	ALA	0	-0.016	-0.023	35.841	0.004	0.004	0.000	0.000	0.000	0.000
423	A	451	ALA	0	-0.003	0.008	38.119	0.002	0.002	0.000	0.000	0.000	0.000
424	A	452	ILE	0	-0.040	-0.012	32.230	0.002	0.002	0.000	0.000	0.000	0.000
425	A	453	ILE	0	-0.046	-0.037	32.307	0.005	0.005	0.000	0.000	0.000	0.000
426	A	454	GLY	0	-0.013	0.003	34.078	0.004	0.004	0.000	0.000	0.000	0.000
427	A	455	ASP	-1	-0.831	-0.922	35.954	0.050	0.050	0.000	0.000	0.000	0.000
428	A	456	GLU	-1	-0.866	-0.924	31.622	0.089	0.089	0.000	0.000	0.000	0.000
429	A	457	ARG	1	0.921	0.950	33.397	-0.048	-0.048	0.000	0.000	0.000	0.000
430	A	458	THR	0	-0.017	-0.004	34.567	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	459	MET	0	0.027	0.046	28.952	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	460	TYR	0	0.060	0.009	27.343	0.002	0.002	0.000	0.000	0.000	0.000
433	A	461	ASN	0	-0.057	-0.051	30.968	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	462	LEU	0	-0.007	0.007	30.630	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	463	MET	0	-0.001	0.015	25.943	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	464	LYN	0	0.051	0.042	28.515	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	465	LYS	1	0.862	0.944	30.413	-0.031	-0.031	0.000	0.000	0.000	0.000
438	A	466	GLU	-1	-0.782	-0.900	26.549	0.047	0.047	0.000	0.000	0.000	0.000
439	A	467	LEU	0	0.000	0.000	23.837	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	468	ARG	1	0.899	0.932	27.420	-0.032	-0.032	0.000	0.000	0.000	0.000
441	A	469	GLU	-1	-0.961	-0.980	30.105	0.018	0.018	0.000	0.000	0.000	0.000
442	A	470	VAL	0	0.013	0.010	24.283	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	471	LYS	1	0.820	0.898	27.774	-0.007	-0.007	0.000	0.000	0.000	0.000
444	A	472	LYS	1	0.898	0.940	28.819	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	473	LYS	1	0.888	0.955	29.228	0.006	0.006	0.000	0.000	0.000	0.000
446	A	474	PHE	0	0.046	0.009	25.777	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	475	ALA	0	-0.008	0.015	27.210	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	476	THR	0	0.058	0.032	27.056	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	477	PRO	0	-0.035	-0.011	29.046	0.001	0.001	0.000	0.000	0.000	0.000
450	A	478	ARG	1	0.745	0.868	26.152	0.046	0.046	0.000	0.000	0.000	0.000
451	A	479	LEU	0	0.038	0.044	25.643	0.003	0.003	0.000	0.000	0.000	0.000
452	A	480	SER	0	-0.013	0.002	26.422	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	481	SER	0	-0.030	-0.036	28.858	0.008	0.008	0.000	0.000	0.000	0.000
454	A	482	LEU	0	0.000	0.013	28.086	-0.004	-0.004	0.000	0.000	0.000	0.000

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