FMO DATABASE

FMODB ID: V5V21

Calculation Name: 4ZXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZXZ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-22

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	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7891942.506458
FMO2-HF: Nuclear repulsion	7723085.073528
FMO2-HF: Total energy	-168857.432929
FMO2-MP2: Total energy	-169343.782821

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:10:ASN)

Summations of interaction energy for fragment #1(A:10:ASN)

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.
-21.191	-14.976	3.58	-3.922	-5.873	-0.031

Interaction energy analysis for fragmet #1(A:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.037

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	12	LEU	0	-0.002	0.017	3.884	-1.306	-0.053	-0.010	-0.537	-0.706	0.001
4	A	13	ASP	-1	-0.881	-0.941	6.682	0.502	0.502	0.000	0.000	0.000	0.000
5	A	14	PHE	0	0.001	-0.008	7.503	0.055	0.055	0.000	0.000	0.000	0.000
6	A	15	THR	0	0.028	0.018	11.580	0.048	0.048	0.000	0.000	0.000	0.000
7	A	16	VAL	0	-0.031	-0.018	14.715	0.006	0.006	0.000	0.000	0.000	0.000
8	A	17	LEU	0	0.010	0.012	17.401	0.031	0.031	0.000	0.000	0.000	0.000
9	A	18	GLY	0	0.014	0.013	21.198	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.007	-0.017	22.876	0.036	0.036	0.000	0.000	0.000	0.000
11	A	20	ASN	0	-0.009	-0.036	26.384	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	21	SER	0	0.036	0.010	29.257	0.021	0.021	0.000	0.000	0.000	0.000
13	A	22	GLY	0	0.070	0.053	33.020	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	23	THR	0	0.022	-0.010	35.414	0.003	0.003	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.015	-0.003	38.472	0.003	0.003	0.000	0.000	0.000	0.000
16	A	25	MET	0	-0.067	-0.017	37.620	0.009	0.009	0.000	0.000	0.000	0.000
17	A	26	ASP	-1	-0.883	-0.943	38.704	-0.115	-0.115	0.000	0.000	0.000	0.000
18	A	27	GLY	0	-0.014	-0.014	36.627	0.009	0.009	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.042	0.001	30.945	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.829	-0.903	29.766	-0.157	-0.157	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.033	-0.032	27.153	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.023	-0.001	24.314	0.017	0.017	0.000	0.000	0.000	0.000
23	A	32	LEU	0	0.001	0.022	20.051	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	33	CYS	0	-0.058	-0.031	18.830	0.031	0.031	0.000	0.000	0.000	0.000
25	A	34	HIS	0	-0.054	-0.033	11.569	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	35	PHE	0	0.024	0.000	13.017	0.012	0.012	0.000	0.000	0.000	0.000
27	A	36	TYR	0	0.006	-0.009	7.135	-0.103	-0.103	0.000	0.000	0.000	0.000
28	A	37	GLN	0	0.070	0.018	8.911	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.952	0.979	6.861	-1.050	-1.050	0.000	0.000	0.000	0.000
30	A	39	THR	0	0.000	-0.013	5.811	0.240	0.240	0.000	0.000	0.000	0.000
31	A	40	PRO	0	0.048	0.011	6.533	0.063	0.063	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.879	-0.936	9.537	-0.698	-0.698	0.000	0.000	0.000	0.000
33	A	42	ALA	0	-0.098	-0.023	10.903	0.145	0.145	0.000	0.000	0.000	0.000
34	A	43	PRO	0	0.031	0.009	12.765	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	44	MET	0	-0.038	0.012	12.190	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.909	-0.944	13.009	0.009	0.009	0.000	0.000	0.000	0.000
37	A	46	PHE	0	0.043	0.009	14.701	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.778	-0.873	17.327	0.034	0.034	0.000	0.000	0.000	0.000
39	A	48	LEU	0	0.040	0.033	19.274	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.052	-0.024	17.826	0.038	0.038	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.839	-0.927	22.030	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	51	TYR	0	-0.018	-0.016	24.906	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.012	0.004	27.651	0.021	0.021	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.843	-0.882	30.860	-0.115	-0.115	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.013	0.004	32.793	0.012	0.012	0.000	0.000	0.000	0.000
46	A	55	PRO	0	0.020	-0.002	35.154	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	56	TRP	0	0.027	0.014	34.521	0.003	0.003	0.000	0.000	0.000	0.000
48	A	57	ALA	0	0.015	0.008	39.093	0.008	0.008	0.000	0.000	0.000	0.000
49	A	58	GLN	0	0.061	0.010	41.236	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	59	PRO	0	-0.034	-0.018	43.899	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	60	ILE	0	0.030	0.018	38.710	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.866	0.939	41.573	0.093	0.093	0.000	0.000	0.000	0.000
53	A	62	GLN	0	-0.001	-0.006	42.411	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.702	0.815	43.009	0.100	0.100	0.000	0.000	0.000	0.000
55	A	64	VAL	0	0.028	0.005	39.142	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	65	MET	0	-0.007	-0.010	41.559	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.844	0.897	44.628	0.092	0.092	0.000	0.000	0.000	0.000
58	A	67	MET	0	-0.059	-0.024	40.879	0.000	0.000	0.000	0.000	0.000	0.000
59	A	68	ILE	0	-0.017	-0.006	39.932	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	69	GLN	0	-0.089	-0.037	44.181	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.797	-0.872	47.741	-0.088	-0.088	0.000	0.000	0.000	0.000
62	A	71	ASP	-1	-0.815	-0.869	45.299	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.044	-0.025	47.089	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	73	THR	0	-0.012	-0.017	44.342	0.005	0.005	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.014	0.003	47.134	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	75	LEU	0	0.061	0.008	42.799	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	76	SER	0	0.002	0.000	42.575	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.809	-0.869	43.071	-0.103	-0.103	0.000	0.000	0.000	0.000
69	A	78	LEU	0	0.019	0.003	40.149	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	79	SER	0	-0.012	-0.007	38.545	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	80	GLU	-1	-0.862	-0.917	38.241	-0.105	-0.105	0.000	0.000	0.000	0.000
72	A	81	VAL	0	0.017	0.006	38.258	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	82	ASN	0	0.020	-0.009	32.550	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	83	VAL	0	0.005	0.008	34.044	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	84	ILE	0	0.016	0.005	34.609	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	85	LEU	0	-0.014	0.017	33.954	0.004	0.004	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.014	0.012	30.966	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.786	-0.872	31.118	-0.119	-0.119	0.000	0.000	0.000	0.000
79	A	88	THR	0	-0.034	-0.030	33.067	0.008	0.008	0.000	0.000	0.000	0.000
80	A	89	PHE	0	-0.003	-0.005	29.088	0.002	0.002	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.002	0.004	28.759	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	91	ASP	-1	-0.903	-0.951	29.809	-0.079	-0.079	0.000	0.000	0.000	0.000
83	A	92	ALA	0	-0.029	-0.008	31.134	0.010	0.010	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.010	-0.009	25.398	0.005	0.005	0.000	0.000	0.000	0.000
85	A	94	HIS	0	-0.019	-0.020	28.205	0.018	0.018	0.000	0.000	0.000	0.000
86	A	95	GLN	0	-0.062	-0.033	30.166	0.011	0.011	0.000	0.000	0.000	0.000
87	A	96	PHE	0	0.009	0.008	25.386	0.010	0.010	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.008	0.001	26.630	0.009	0.009	0.000	0.000	0.000	0.000
89	A	98	ALA	0	-0.017	-0.009	27.919	0.018	0.018	0.000	0.000	0.000	0.000
90	A	99	GLU	-1	-0.894	-0.941	31.138	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.739	0.862	27.438	0.068	0.068	0.000	0.000	0.000	0.000
92	A	101	ASN	0	-0.088	-0.040	27.769	0.018	0.018	0.000	0.000	0.000	0.000
93	A	102	VAL	0	-0.019	0.001	22.448	0.016	0.016	0.000	0.000	0.000	0.000
94	A	103	ASP	-1	-0.841	-0.894	22.415	0.071	0.071	0.000	0.000	0.000	0.000
95	A	104	LEU	0	0.052	0.020	21.730	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.090	-0.062	19.708	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	106	THR	0	-0.096	-0.064	17.217	0.013	0.013	0.000	0.000	0.000	0.000
98	A	107	ILE	0	-0.015	0.003	16.563	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.805	-0.883	11.958	-0.396	-0.396	0.000	0.000	0.000	0.000
100	A	109	ALA	0	-0.005	-0.016	14.897	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	110	ILE	0	0.028	0.023	17.284	0.035	0.035	0.000	0.000	0.000	0.000
102	A	111	GLY	0	0.018	0.007	20.649	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	112	SER	0	-0.026	-0.020	21.223	0.035	0.035	0.000	0.000	0.000	0.000
104	A	113	HIS	0	0.010	0.022	24.971	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	114	GLY	0	-0.011	0.011	27.537	0.000	0.000	0.000	0.000	0.000	0.000
106	A	115	GLN	0	0.005	-0.007	30.071	0.008	0.008	0.000	0.000	0.000	0.000
107	A	116	THR	0	-0.019	-0.015	33.401	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	117	ILE	0	-0.046	-0.026	35.022	0.013	0.013	0.000	0.000	0.000	0.000
109	A	118	TRP	0	0.019	-0.004	37.092	0.010	0.010	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.006	-0.007	34.576	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	120	ASN	0	-0.001	-0.005	37.452	0.011	0.011	0.000	0.000	0.000	0.000
112	A	121	SER	0	0.034	0.004	35.800	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	122	MET	0	-0.048	0.003	37.298	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	123	PRO	0	-0.032	-0.001	39.623	0.008	0.008	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.886	-0.937	42.572	-0.130	-0.130	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.954	-0.986	45.146	-0.135	-0.135	0.000	0.000	0.000	0.000
117	A	126	GLY	0	-0.046	-0.028	46.651	0.005	0.005	0.000	0.000	0.000	0.000
118	A	127	GLN	0	-0.039	-0.007	43.314	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	128	VAL	0	-0.006	-0.013	38.627	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	129	LYS	1	0.812	0.910	34.156	0.256	0.256	0.000	0.000	0.000	0.000
121	A	130	SER	0	-0.045	-0.023	35.086	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	131	CYS	0	0.006	0.000	32.296	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.052	-0.016	34.044	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	133	THR	0	-0.005	-0.022	30.126	0.012	0.012	0.000	0.000	0.000	0.000
125	A	134	MET	0	-0.009	0.022	30.944	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	135	GLY	0	0.068	0.005	31.022	0.005	0.005	0.000	0.000	0.000	0.000
127	A	136	GLU	-1	-0.910	-0.924	29.091	-0.258	-0.258	0.000	0.000	0.000	0.000
128	A	137	GLY	0	0.095	0.043	25.908	0.008	0.008	0.000	0.000	0.000	0.000
129	A	138	ALA	0	-0.013	-0.017	25.673	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	139	ILE	0	-0.039	-0.012	27.176	0.013	0.013	0.000	0.000	0.000	0.000
131	A	140	ILE	0	0.030	0.018	25.075	0.013	0.013	0.000	0.000	0.000	0.000
132	A	141	ALA	0	0.013	0.026	23.072	0.013	0.013	0.000	0.000	0.000	0.000
133	A	142	ALA	0	-0.064	-0.038	24.515	0.024	0.024	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.752	0.840	27.252	0.136	0.136	0.000	0.000	0.000	0.000
135	A	144	THR	0	0.022	0.001	24.350	0.012	0.012	0.000	0.000	0.000	0.000
136	A	145	GLY	0	-0.033	-0.006	23.435	0.021	0.021	0.000	0.000	0.000	0.000
137	A	146	ILE	0	-0.014	0.007	18.627	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	147	THR	0	-0.008	-0.032	16.502	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	148	THR	0	0.006	0.011	18.910	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	149	ILE	0	-0.042	-0.020	16.895	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	150	THR	0	0.057	0.034	21.044	0.019	0.019	0.000	0.000	0.000	0.000
142	A	151	ASP	-1	-0.771	-0.878	23.967	-0.335	-0.335	0.000	0.000	0.000	0.000
143	A	152	PHE	0	0.003	-0.005	19.948	0.001	0.001	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.848	0.906	24.779	0.262	0.262	0.000	0.000	0.000	0.000
145	A	154	ILE	0	0.065	0.017	28.098	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	SER	0	-0.008	0.007	24.071	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.739	-0.860	26.178	-0.380	-0.380	0.000	0.000	0.000	0.000
148	A	157	ILE	0	-0.021	0.002	27.236	0.008	0.008	0.000	0.000	0.000	0.000
149	A	158	ALA	0	-0.038	-0.020	27.739	0.009	0.009	0.000	0.000	0.000	0.000
150	A	159	ALA	0	-0.054	-0.018	25.697	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	160	GLY	0	-0.003	-0.002	27.622	0.002	0.002	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.748	0.862	25.168	0.429	0.429	0.000	0.000	0.000	0.000
153	A	162	GLN	0	0.034	0.011	31.294	0.019	0.019	0.000	0.000	0.000	0.000
154	A	163	GLY	0	-0.009	0.006	29.472	0.012	0.012	0.000	0.000	0.000	0.000
155	A	164	ALA	0	-0.041	-0.002	30.288	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	165	PRO	0	0.067	0.037	31.835	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	166	LEU	0	-0.066	-0.034	25.905	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	167	HIS	0	-0.002	0.009	26.572	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	168	ALA	0	0.000	-0.003	26.893	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	169	PHE	0	-0.009	-0.008	20.420	0.000	0.000	0.000	0.000	0.000	0.000
161	A	170	PHE	0	0.035	0.020	21.554	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.712	-0.830	23.771	-0.216	-0.216	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.026	0.011	25.743	0.019	0.019	0.000	0.000	0.000	0.000
164	A	173	LEU	0	-0.033	-0.023	19.485	0.013	0.013	0.000	0.000	0.000	0.000
165	A	174	LEU	0	-0.039	-0.020	23.330	0.015	0.015	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.008	0.004	25.135	0.026	0.026	0.000	0.000	0.000	0.000
167	A	176	HIS	1	0.748	0.859	23.176	0.252	0.252	0.000	0.000	0.000	0.000
168	A	177	HIS	0	0.065	0.034	27.893	0.001	0.001	0.000	0.000	0.000	0.000
169	A	178	PRO	0	-0.020	-0.015	28.923	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	179	THR	0	-0.060	-0.036	31.188	0.003	0.003	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.833	0.921	34.286	0.084	0.084	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.038	0.004	34.414	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	182	ARG	1	0.756	0.837	30.220	0.140	0.140	0.000	0.000	0.000	0.000
174	A	183	ALA	0	0.013	0.007	34.744	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	184	CYS	0	-0.078	-0.038	30.497	0.011	0.011	0.000	0.000	0.000	0.000
176	A	185	GLN	0	0.049	0.045	33.806	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	186	ASN	0	-0.007	-0.038	33.458	0.011	0.011	0.000	0.000	0.000	0.000
178	A	187	ILE	0	-0.031	-0.013	35.585	0.003	0.003	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.083	0.058	37.144	0.006	0.006	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.013	0.005	37.978	0.007	0.007	0.000	0.000	0.000	0.000
181	A	190	ILE	0	-0.016	-0.003	37.928	0.008	0.008	0.000	0.000	0.000	0.000
182	A	191	ALA	0	0.018	0.006	38.463	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	192	ASN	0	-0.004	0.008	32.630	0.004	0.004	0.000	0.000	0.000	0.000
184	A	193	VAL	0	-0.014	-0.003	35.532	0.004	0.004	0.000	0.000	0.000	0.000
185	A	194	THR	0	-0.023	-0.026	29.768	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	195	PHE	0	-0.006	-0.011	33.026	0.014	0.014	0.000	0.000	0.000	0.000
187	A	196	ILE	0	-0.006	-0.020	29.608	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	197	PRO	0	-0.004	-0.002	32.108	0.013	0.013	0.000	0.000	0.000	0.000
189	A	198	PRO	0	0.032	0.028	31.888	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	199	ASP	-1	-0.836	-0.909	27.794	-0.205	-0.205	0.000	0.000	0.000	0.000
191	A	200	VAL	0	-0.023	-0.019	28.768	0.015	0.015	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.943	-0.969	28.013	-0.171	-0.171	0.000	0.000	0.000	0.000
193	A	202	GLY	0	-0.056	-0.024	26.725	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	203	ARG	1	0.868	0.925	18.491	0.347	0.347	0.000	0.000	0.000	0.000
195	A	204	LEU	0	0.052	0.033	22.388	0.013	0.013	0.000	0.000	0.000	0.000
196	A	205	THR	0	-0.015	0.005	25.365	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	206	ASP	-1	-0.801	-0.884	26.515	-0.347	-0.347	0.000	0.000	0.000	0.000
198	A	207	GLU	-1	-0.868	-0.928	28.260	-0.214	-0.214	0.000	0.000	0.000	0.000
199	A	208	TYR	0	0.020	0.018	24.550	0.011	0.011	0.000	0.000	0.000	0.000
200	A	209	TYR	0	-0.050	-0.043	30.632	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.799	-0.907	30.433	-0.262	-0.262	0.000	0.000	0.000	0.000
202	A	211	PHE	0	-0.025	-0.014	33.000	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.773	-0.890	35.875	-0.190	-0.190	0.000	0.000	0.000	0.000
204	A	213	THR	0	-0.021	-0.015	38.135	0.003	0.003	0.000	0.000	0.000	0.000
205	A	214	GLY	0	0.017	0.004	41.339	0.007	0.007	0.000	0.000	0.000	0.000
206	A	215	PRO	0	-0.014	0.004	41.806	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	216	GLY	0	0.031	0.011	41.580	0.002	0.002	0.000	0.000	0.000	0.000
208	A	217	THR	0	-0.053	-0.053	41.706	0.005	0.005	0.000	0.000	0.000	0.000
209	A	218	VAL	0	-0.008	0.016	42.868	0.006	0.006	0.000	0.000	0.000	0.000
210	A	219	MET	0	-0.026	-0.010	44.665	0.004	0.004	0.000	0.000	0.000	0.000
211	A	220	ILE	0	0.027	0.015	46.474	0.005	0.005	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.785	-0.901	43.946	-0.099	-0.099	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.052	-0.018	47.677	0.004	0.004	0.000	0.000	0.000	0.000
214	A	223	VAL	0	0.000	-0.001	50.050	0.004	0.004	0.000	0.000	0.000	0.000
215	A	224	VAL	0	0.000	-0.004	50.392	0.004	0.004	0.000	0.000	0.000	0.000
216	A	225	ARG	1	0.855	0.942	46.396	0.095	0.095	0.000	0.000	0.000	0.000
217	A	226	HIS	0	-0.062	-0.021	51.873	0.003	0.003	0.000	0.000	0.000	0.000
218	A	227	PHE	0	-0.023	-0.028	55.171	0.003	0.003	0.000	0.000	0.000	0.000
219	A	228	THR	0	0.011	-0.003	53.732	0.003	0.003	0.000	0.000	0.000	0.000
220	A	229	ASN	0	-0.069	-0.039	56.062	0.003	0.003	0.000	0.000	0.000	0.000
221	A	230	GLY	0	0.015	0.011	52.076	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	231	GLU	-1	-1.008	-0.991	51.556	-0.048	-0.048	0.000	0.000	0.000	0.000
223	A	232	GLN	0	-0.046	-0.027	50.181	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	233	GLU	-1	-0.819	-0.918	45.505	-0.092	-0.092	0.000	0.000	0.000	0.000
225	A	234	TYR	0	0.025	0.013	43.987	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.754	-0.878	47.537	-0.062	-0.062	0.000	0.000	0.000	0.000
227	A	236	LYS	1	0.923	0.964	47.265	0.051	0.051	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.883	-0.956	47.077	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	238	GLY	0	-0.033	-0.008	48.578	0.001	0.001	0.000	0.000	0.000	0.000
230	A	239	GLU	-1	-0.887	-0.947	50.540	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	240	MET	0	-0.026	-0.019	53.524	0.001	0.001	0.000	0.000	0.000	0.000
232	A	241	GLY	0	-0.018	-0.012	53.054	0.001	0.001	0.000	0.000	0.000	0.000
233	A	242	LYS	1	0.791	0.879	51.980	0.059	0.059	0.000	0.000	0.000	0.000
234	A	243	ARG	1	0.765	0.867	55.941	0.052	0.052	0.000	0.000	0.000	0.000
235	A	244	GLY	0	0.005	0.018	58.043	0.002	0.002	0.000	0.000	0.000	0.000
236	A	245	LYS	1	0.775	0.870	59.025	0.050	0.050	0.000	0.000	0.000	0.000
237	A	246	VAL	0	0.030	0.009	56.211	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	247	ASP	-1	-0.762	-0.883	58.820	-0.059	-0.059	0.000	0.000	0.000	0.000
239	A	248	GLN	0	-0.062	-0.065	55.287	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	249	GLU	-1	-0.891	-0.915	58.612	-0.061	-0.061	0.000	0.000	0.000	0.000
241	A	250	LEU	0	0.026	0.001	58.078	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	251	VAL	0	-0.061	-0.016	53.324	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.812	-0.909	54.681	-0.077	-0.077	0.000	0.000	0.000	0.000
244	A	253	ASP	-1	-0.922	-0.934	56.752	-0.076	-0.076	0.000	0.000	0.000	0.000
245	A	254	PHE	0	0.048	0.013	49.352	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	255	LEU	0	-0.003	-0.009	49.869	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	256	LYS	1	0.784	0.873	52.028	0.074	0.074	0.000	0.000	0.000	0.000
248	A	257	HIS	0	-0.002	0.011	47.925	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	258	PRO	0	0.040	0.001	49.400	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	259	TYR	0	0.023	0.004	40.346	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	260	PHE	0	-0.015	-0.003	45.274	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	261	GLN	0	-0.066	-0.040	47.046	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.007	0.024	43.499	0.000	0.000	0.000	0.000	0.000	0.000
254	A	263	ASP	-1	-0.826	-0.873	42.702	-0.134	-0.134	0.000	0.000	0.000	0.000
255	A	264	PRO	0	-0.055	-0.023	37.660	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	265	PRO	0	-0.039	0.007	35.029	0.002	0.002	0.000	0.000	0.000	0.000
257	A	266	LYS	1	0.825	0.883	36.967	0.146	0.146	0.000	0.000	0.000	0.000
258	A	267	THR	0	0.034	-0.009	34.363	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	268	CYS	0	-0.073	-0.029	37.748	0.010	0.010	0.000	0.000	0.000	0.000
260	A	269	GLY	0	0.069	0.014	38.121	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	270	ARG	1	0.825	0.885	39.976	0.130	0.130	0.000	0.000	0.000	0.000
262	A	271	GLU	-1	-0.803	-0.874	40.630	-0.151	-0.151	0.000	0.000	0.000	0.000
263	A	272	VAL	0	0.007	0.003	43.592	0.008	0.008	0.000	0.000	0.000	0.000
264	A	273	PHE	0	-0.027	-0.029	43.379	0.009	0.009	0.000	0.000	0.000	0.000
265	A	274	ARG	1	0.805	0.894	46.090	0.122	0.122	0.000	0.000	0.000	0.000
266	A	275	ASP	-1	-0.764	-0.875	47.319	-0.098	-0.098	0.000	0.000	0.000	0.000
267	A	276	SER	0	0.007	0.002	49.728	0.003	0.003	0.000	0.000	0.000	0.000
268	A	277	LEU	0	0.003	0.003	49.431	0.005	0.005	0.000	0.000	0.000	0.000
269	A	278	ALA	0	0.024	0.020	50.945	0.003	0.003	0.000	0.000	0.000	0.000
270	A	279	HIS	0	0.037	0.008	52.764	0.005	0.005	0.000	0.000	0.000	0.000
271	A	280	ASP	-1	-0.791	-0.864	55.636	-0.073	-0.073	0.000	0.000	0.000	0.000
272	A	281	LEU	0	-0.037	-0.006	53.896	0.003	0.003	0.000	0.000	0.000	0.000
273	A	282	ILE	0	0.021	0.013	55.472	0.003	0.003	0.000	0.000	0.000	0.000
274	A	283	ARG	1	0.870	0.928	58.624	0.071	0.071	0.000	0.000	0.000	0.000
275	A	284	ARG	1	0.811	0.882	58.475	0.077	0.077	0.000	0.000	0.000	0.000
276	A	285	ALA	0	0.028	0.015	59.941	0.002	0.002	0.000	0.000	0.000	0.000
277	A	286	GLU	-1	-0.880	-0.954	62.023	-0.056	-0.056	0.000	0.000	0.000	0.000
278	A	287	ALA	0	-0.084	-0.039	64.391	0.002	0.002	0.000	0.000	0.000	0.000
279	A	288	LYS	1	0.737	0.848	63.227	0.060	0.060	0.000	0.000	0.000	0.000
280	A	289	GLY	0	-0.045	-0.016	66.742	0.001	0.001	0.000	0.000	0.000	0.000
281	A	290	LEU	0	-0.064	-0.022	60.465	0.001	0.001	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.034	-0.040	62.664	0.000	0.000	0.000	0.000	0.000	0.000
283	A	292	PRO	0	0.045	-0.005	59.079	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	293	ASP	-1	-0.739	-0.843	57.611	-0.054	-0.054	0.000	0.000	0.000	0.000
285	A	294	ASP	-1	-0.775	-0.856	57.433	-0.053	-0.053	0.000	0.000	0.000	0.000
286	A	295	ILE	0	-0.032	0.011	55.931	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	296	VAL	0	0.041	0.021	52.168	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	297	ALA	0	0.003	0.025	53.133	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	298	THR	0	-0.018	-0.024	54.014	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	299	VAL	0	-0.014	-0.011	50.277	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	300	THR	0	-0.028	-0.032	48.551	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	301	ARG	1	0.936	0.969	49.351	0.068	0.068	0.000	0.000	0.000	0.000
293	A	302	ILE	0	-0.007	0.018	49.194	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	303	THR	0	-0.026	-0.004	44.450	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.007	0.002	46.026	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	305	GLN	0	-0.016	-0.006	47.021	0.001	0.001	0.000	0.000	0.000	0.000
297	A	306	SER	0	-0.042	-0.017	45.566	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	307	ILE	0	-0.010	0.003	41.858	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	308	VAL	0	0.036	0.016	44.088	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	309	ASP	-1	-0.822	-0.922	46.459	-0.091	-0.091	0.000	0.000	0.000	0.000
301	A	310	ALA	0	-0.028	0.006	42.567	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	311	TYR	0	-0.017	-0.039	39.699	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	312	ARG	1	0.863	0.918	43.527	0.085	0.085	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.794	0.898	45.573	0.119	0.119	0.000	0.000	0.000	0.000
305	A	314	TYR	0	-0.041	-0.043	40.714	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	315	ALA	0	0.023	0.046	39.782	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	316	PRO	0	-0.057	-0.028	36.581	0.004	0.004	0.000	0.000	0.000	0.000
308	A	317	SER	0	0.004	-0.008	39.553	0.007	0.007	0.000	0.000	0.000	0.000
309	A	318	GLN	0	0.031	0.016	42.253	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	319	GLU	-1	-0.955	-0.965	43.640	-0.078	-0.078	0.000	0.000	0.000	0.000
311	A	320	ILE	0	-0.012	-0.006	38.739	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	321	ASP	-1	-0.799	-0.875	37.880	-0.088	-0.088	0.000	0.000	0.000	0.000
313	A	322	GLU	-1	-0.799	-0.895	35.183	-0.093	-0.093	0.000	0.000	0.000	0.000
314	A	323	ILE	0	0.007	0.005	37.236	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	324	PHE	0	-0.005	-0.006	33.526	0.007	0.007	0.000	0.000	0.000	0.000
316	A	325	LEU	0	-0.003	0.000	35.605	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	326	CYS	0	-0.058	-0.031	33.020	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	327	GLY	0	0.108	0.068	34.584	0.000	0.000	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.014	-0.003	35.963	0.009	0.009	0.000	0.000	0.000	0.000
320	A	329	GLY	0	0.036	-0.013	39.143	0.008	0.008	0.000	0.000	0.000	0.000
321	A	330	ALA	0	-0.034	-0.007	38.600	0.006	0.006	0.000	0.000	0.000	0.000
322	A	331	TYR	0	-0.026	-0.011	36.932	0.004	0.004	0.000	0.000	0.000	0.000
323	A	332	ASN	0	-0.011	0.000	42.816	0.007	0.007	0.000	0.000	0.000	0.000
324	A	333	PRO	0	0.016	0.007	46.042	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	334	ASN	0	-0.022	-0.001	47.684	0.002	0.002	0.000	0.000	0.000	0.000
326	A	335	ILE	0	-0.026	-0.008	44.162	0.000	0.000	0.000	0.000	0.000	0.000
327	A	336	VAL	0	0.023	0.011	43.250	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	337	GLU	-1	-0.822	-0.903	45.682	-0.060	-0.060	0.000	0.000	0.000	0.000
329	A	338	PHE	0	-0.030	-0.018	49.219	0.002	0.002	0.000	0.000	0.000	0.000
330	A	339	ILE	0	0.054	0.023	42.802	0.000	0.000	0.000	0.000	0.000	0.000
331	A	340	GLN	0	-0.029	-0.029	45.116	0.000	0.000	0.000	0.000	0.000	0.000
332	A	341	GLN	0	-0.082	-0.053	47.597	0.002	0.002	0.000	0.000	0.000	0.000
333	A	342	ALA	0	-0.062	-0.018	48.065	0.002	0.002	0.000	0.000	0.000	0.000
334	A	343	TYR	0	-0.029	-0.028	45.183	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	344	PRO	0	-0.002	0.003	46.502	0.000	0.000	0.000	0.000	0.000	0.000
336	A	345	ASN	0	-0.040	-0.028	46.703	0.006	0.006	0.000	0.000	0.000	0.000
337	A	346	THR	0	-0.018	0.002	41.220	0.001	0.001	0.000	0.000	0.000	0.000
338	A	347	LYS	1	0.847	0.915	38.893	0.073	0.073	0.000	0.000	0.000	0.000
339	A	348	ILE	0	0.029	0.017	39.730	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	349	MET	0	-0.056	0.005	36.166	0.011	0.011	0.000	0.000	0.000	0.000
341	A	350	MET	0	0.047	0.032	36.146	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	351	LEU	0	0.033	-0.003	29.072	0.002	0.002	0.000	0.000	0.000	0.000
343	A	352	ASP	-1	-0.835	-0.927	31.262	-0.108	-0.108	0.000	0.000	0.000	0.000
344	A	353	GLU	-1	-0.907	-0.960	31.761	-0.063	-0.063	0.000	0.000	0.000	0.000
345	A	354	ALA	0	-0.024	-0.010	29.517	0.005	0.005	0.000	0.000	0.000	0.000
346	A	355	GLY	0	-0.022	-0.011	27.401	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	356	ILE	0	-0.054	-0.032	23.741	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	357	PRO	0	0.008	0.004	27.708	0.001	0.001	0.000	0.000	0.000	0.000
349	A	358	ALA	0	0.009	0.009	30.349	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	359	ARG	1	0.844	0.890	32.815	0.093	0.093	0.000	0.000	0.000	0.000
351	A	360	ALA	0	0.003	0.011	27.366	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	361	LYS	1	0.814	0.885	26.917	0.201	0.201	0.000	0.000	0.000	0.000
353	A	362	GLU	-1	-0.788	-0.884	26.239	-0.240	-0.240	0.000	0.000	0.000	0.000
354	A	363	ALA	0	0.033	0.026	26.098	-0.028	-0.028	0.000	0.000	0.000	0.000
355	A	364	ILE	0	0.014	-0.001	21.662	-0.029	-0.029	0.000	0.000	0.000	0.000
356	A	365	THR	0	-0.056	-0.032	21.580	-0.048	-0.048	0.000	0.000	0.000	0.000
357	A	366	PHE	0	0.045	0.011	21.724	-0.052	-0.052	0.000	0.000	0.000	0.000
358	A	367	ALA	0	0.029	0.009	19.449	-0.038	-0.038	0.000	0.000	0.000	0.000
359	A	368	TRP	0	-0.053	-0.039	16.914	-0.040	-0.040	0.000	0.000	0.000	0.000
360	A	369	LEU	0	-0.010	-0.007	16.888	-0.102	-0.102	0.000	0.000	0.000	0.000
361	A	370	GLY	0	0.025	0.003	17.779	-0.056	-0.056	0.000	0.000	0.000	0.000
362	A	371	MET	0	-0.052	-0.010	12.302	-0.170	-0.170	0.000	0.000	0.000	0.000
363	A	372	GLU	-1	-0.729	-0.865	12.698	-1.315	-1.315	0.000	0.000	0.000	0.000
364	A	373	CYS	0	-0.057	-0.021	13.671	-0.136	-0.136	0.000	0.000	0.000	0.000
365	A	374	LEU	0	-0.048	-0.020	11.226	-0.060	-0.060	0.000	0.000	0.000	0.000
366	A	375	VAL	0	-0.040	-0.021	7.682	-0.266	-0.266	0.000	0.000	0.000	0.000
367	A	376	GLY	0	-0.041	0.000	10.051	-0.153	-0.153	0.000	0.000	0.000	0.000
368	A	377	ARG	1	0.748	0.844	11.620	1.412	1.412	0.000	0.000	0.000	0.000
369	A	378	SER	0	-0.027	-0.016	14.351	0.128	0.128	0.000	0.000	0.000	0.000
370	A	379	ILE	0	0.020	0.012	17.296	-0.050	-0.050	0.000	0.000	0.000	0.000
371	A	380	PRO	0	0.001	0.003	18.664	0.007	0.007	0.000	0.000	0.000	0.000
372	A	381	VAL	0	-0.004	0.012	21.411	0.016	0.016	0.000	0.000	0.000	0.000
373	A	382	PRO	0	0.036	0.032	24.837	0.007	0.007	0.000	0.000	0.000	0.000
374	A	383	SER	0	-0.004	-0.009	28.080	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	384	ARG	1	0.815	0.882	30.915	0.183	0.183	0.000	0.000	0.000	0.000
376	A	385	VAL	0	0.047	0.032	29.542	0.006	0.006	0.000	0.000	0.000	0.000
377	A	386	GLU	-1	-0.818	-0.909	33.043	-0.253	-0.253	0.000	0.000	0.000	0.000
378	A	387	THR	0	-0.014	-0.013	29.267	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	388	ARG	1	0.783	0.850	26.529	0.327	0.327	0.000	0.000	0.000	0.000
380	A	389	GLN	0	-0.019	0.008	25.151	-0.032	-0.032	0.000	0.000	0.000	0.000
381	A	390	GLY	0	0.054	0.036	21.233	0.010	0.010	0.000	0.000	0.000	0.000
382	A	391	TYR	0	-0.009	-0.030	21.198	0.011	0.011	0.000	0.000	0.000	0.000
383	A	392	VAL	0	-0.016	0.010	16.369	0.001	0.001	0.000	0.000	0.000	0.000
384	A	393	LEU	0	-0.019	-0.009	18.855	0.052	0.052	0.000	0.000	0.000	0.000
385	A	394	GLY	0	0.053	0.020	19.893	-0.044	-0.044	0.000	0.000	0.000	0.000
386	A	395	LYS	1	0.804	0.899	22.010	0.317	0.317	0.000	0.000	0.000	0.000
387	A	396	ILE	0	0.019	0.001	15.817	0.031	0.031	0.000	0.000	0.000	0.000
388	A	397	SER	0	-0.018	-0.002	20.114	0.034	0.034	0.000	0.000	0.000	0.000
389	A	398	PRO	0	-0.053	-0.037	19.469	0.008	0.008	0.000	0.000	0.000	0.000
390	A	399	GLY	0	0.099	0.065	19.406	0.037	0.037	0.000	0.000	0.000	0.000
391	A	400	LEU	0	-0.043	-0.032	19.813	-0.017	-0.017	0.000	0.000	0.000	0.000
392	A	401	ASN	0	0.012	0.016	15.793	-0.010	-0.010	0.000	0.000	0.000	0.000
393	A	402	TYR	0	0.021	0.028	14.949	-0.029	-0.029	0.000	0.000	0.000	0.000
394	A	403	ARG	1	0.952	0.953	14.152	0.189	0.189	0.000	0.000	0.000	0.000
395	A	404	SER	0	-0.046	-0.021	11.622	-0.074	-0.074	0.000	0.000	0.000	0.000
396	A	405	VAL	0	0.061	0.037	10.100	-0.068	-0.068	0.000	0.000	0.000	0.000
397	A	406	MET	0	0.038	0.025	9.840	-0.248	-0.248	0.000	0.000	0.000	0.000
398	A	407	LYS	1	0.873	0.941	8.445	0.077	0.077	0.000	0.000	0.000	0.000
399	A	408	LYS	1	0.795	0.876	5.536	-0.083	-0.083	0.000	0.000	0.000	0.000
400	A	409	GLY	0	0.011	0.012	5.126	-1.436	-1.397	-0.001	0.000	-0.038	0.000
401	A	410	MET	0	-0.007	-0.021	6.783	-0.491	-0.491	0.000	0.000	0.000	0.000
402	A	411	ALA	0	-0.039	-0.004	2.700	-1.289	-0.460	1.275	-0.539	-1.565	0.005
403	A	412	PHE	0	-0.030	-0.006	2.393	-14.647	-10.955	2.315	-2.819	-3.188	-0.037
404	A	413	GLY	0	0.040	0.009	3.521	1.673	1.903	0.003	-0.005	-0.228	0.000
405	A	414	GLY	0	-0.047	-0.012	4.051	1.311	1.425	-0.001	-0.020	-0.093	0.000
406	A	415	ASP	-1	-0.936	-0.975	4.905	-1.870	-1.812	-0.001	-0.002	-0.055	0.000
407	A	416	ALA	0	-0.036	-0.010	8.237	0.618	0.618	0.000	0.000	0.000	0.000
408	A	417	GLN	0	-0.029	-0.023	10.243	-0.020	-0.020	0.000	0.000	0.000	0.000
409	A	418	GLN	0	-0.044	-0.020	12.672	0.219	0.219	0.000	0.000	0.000	0.000
410	A	419	LEU	0	0.032	0.023	8.626	-0.024	-0.024	0.000	0.000	0.000	0.000
411	A	420	PRO	0	-0.009	0.001	11.636	0.139	0.139	0.000	0.000	0.000	0.000
412	A	421	PRO	0	0.024	0.001	13.806	-0.107	-0.107	0.000	0.000	0.000	0.000
413	A	422	VAL	0	-0.018	0.005	14.055	0.041	0.041	0.000	0.000	0.000	0.000
414	A	423	SER	0	0.013	-0.006	16.226	0.088	0.088	0.000	0.000	0.000	0.000
415	A	424	GLU	-1	-0.811	-0.888	18.020	-0.205	-0.205	0.000	0.000	0.000	0.000
416	A	425	MET	0	-0.047	-0.013	17.506	-0.094	-0.094	0.000	0.000	0.000	0.000
417	A	426	ILE	0	-0.028	-0.008	16.432	0.060	0.060	0.000	0.000	0.000	0.000
418	A	427	VAL	0	0.058	0.038	18.685	-0.018	-0.018	0.000	0.000	0.000	0.000
419	A	428	LYS	1	0.830	0.910	16.210	0.079	0.079	0.000	0.000	0.000	0.000
420	A	429	LYS	1	0.837	0.888	20.827	0.059	0.059	0.000	0.000	0.000	0.000
421	A	430	LYS	1	0.935	0.947	22.013	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	431	GLY	0	-0.008	0.005	19.163	0.027	0.027	0.000	0.000	0.000	0.000
423	A	432	LYS	1	0.849	0.929	19.965	-0.060	-0.060	0.000	0.000	0.000	0.000
424	A	433	VAL	0	0.041	0.017	19.905	-0.016	-0.016	0.000	0.000	0.000	0.000
425	A	434	ILE	0	-0.024	-0.008	22.339	0.018	0.018	0.000	0.000	0.000	0.000
426	A	435	THR	0	-0.003	-0.013	24.106	-0.024	-0.024	0.000	0.000	0.000	0.000
427	A	436	ASN	0	0.039	0.020	26.451	0.014	0.014	0.000	0.000	0.000	0.000
428	A	437	ASN	0	0.014	0.026	26.258	0.003	0.003	0.000	0.000	0.000	0.000
429	A	438	TRP	0	-0.069	-0.050	29.799	0.013	0.013	0.000	0.000	0.000	0.000
430	A	439	ASP	-1	-0.896	-0.949	32.973	-0.067	-0.067	0.000	0.000	0.000	0.000
431	A	440	LEU	0	-0.040	-0.001	30.463	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:10:ASN)