FMO DATABASE

FMODB ID: K9K53

Calculation Name: 1FP3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FP3

Chain ID: A

ChEMBL ID:

UniProt ID: P17560

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	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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7731189.97968
FMO2-HF: Nuclear repulsion	7565236.739534
FMO2-HF: Total energy	-165953.240146
FMO2-MP2: Total energy	-166427.536732

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:1:MET)

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

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.
0.674	4.876	0.281	-1.263	-3.219	-0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.019

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	3	LYS	1	0.939	0.973	3.034	-0.005	2.110	0.123	-0.831	-1.407	-0.001
4	A	4	GLU	-1	-0.846	-0.944	2.696	-3.433	-2.210	0.152	-0.270	-1.105	0.000
5	A	5	ARG	1	0.965	0.972	3.630	1.866	2.248	-0.001	-0.101	-0.280	0.000
6	A	6	GLU	-1	-0.898	-0.946	5.335	-0.531	-0.350	-0.001	-0.007	-0.172	0.000
7	A	7	THR	0	-0.070	-0.029	7.607	0.571	0.571	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.029	-0.009	6.866	0.392	0.392	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.043	0.029	9.256	0.128	0.128	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.014	0.020	11.380	0.158	0.158	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.007	-0.017	13.024	0.135	0.135	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.938	0.960	13.587	0.468	0.468	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.963	-0.981	15.323	-0.318	-0.318	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.917	0.962	15.273	0.552	0.552	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.023	-0.019	18.062	0.043	0.043	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.055	0.047	19.505	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.010	-0.005	21.219	0.022	0.022	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.845	-0.913	22.937	-0.180	-0.180	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.029	-0.010	24.067	0.023	0.023	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.809	-0.884	25.634	-0.168	-0.168	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.839	0.940	27.389	0.170	0.170	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.047	-0.041	27.735	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.029	-0.013	29.139	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.002	0.003	31.577	0.010	0.010	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.004	0.017	33.418	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.036	-0.065	33.236	0.012	0.012	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.012	0.009	34.020	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.994	-0.983	37.401	-0.089	-0.089	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.013	0.009	38.396	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.066	-0.046	39.298	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.071	0.071	39.412	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.712	-0.818	43.432	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.933	0.948	45.614	0.060	0.060	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.920	-0.956	48.409	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.045	-0.031	50.579	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.020	0.028	47.527	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.000	-0.001	44.626	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.005	-0.034	40.253	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.002	0.009	43.453	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.021	-0.015	40.216	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.092	-0.011	41.420	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.017	0.021	39.417	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.070	0.004	41.348	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.805	0.864	36.312	0.099	0.099	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.854	-0.933	38.797	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.022	0.014	40.614	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.912	0.969	41.144	0.076	0.076	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.003	0.006	44.746	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.093	-0.066	43.005	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.885	-0.970	47.947	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.930	-0.956	47.962	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.015	-0.008	48.933	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.746	0.879	46.279	0.052	0.052	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	0.000	43.690	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.038	0.008	43.587	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.009	0.003	39.606	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.033	-0.026	38.324	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.017	0.022	39.241	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.060	0.032	40.149	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.884	0.941	35.532	0.084	0.084	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.008	0.005	35.355	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.005	0.004	36.264	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	TRP	0	-0.021	-0.031	29.055	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.026	-0.004	28.423	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.049	-0.068	31.812	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.043	0.000	33.284	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.799	0.865	27.226	0.104	0.104	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.022	-0.030	27.133	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.009	0.013	29.115	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.812	0.888	30.212	0.089	0.089	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.907	0.975	24.424	0.131	0.131	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.030	-0.014	23.551	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.837	-0.906	26.039	-0.093	-0.093	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.774	0.868	22.426	0.205	0.205	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.068	-0.077	26.021	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.005	0.025	30.257	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.909	0.954	31.676	0.111	0.111	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.032	0.013	35.266	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.814	-0.925	36.880	-0.077	-0.077	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.049	-0.013	32.570	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.037	0.020	36.945	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.909	-0.950	38.816	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.060	-0.023	39.408	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.012	-0.001	37.954	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.969	0.979	40.029	0.056	0.056	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.004	0.002	43.116	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.007	-0.006	42.767	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.047	0.000	43.331	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.843	-0.915	44.316	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.037	-0.005	46.770	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.027	-0.021	42.627	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.005	0.005	47.157	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.887	0.938	49.234	0.043	0.043	0.000	0.000	0.000	0.000
94	A	94	HIS	1	0.859	0.940	50.810	0.044	0.044	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.009	0.045	47.734	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.816	0.900	49.588	0.039	0.039	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.024	-0.008	52.171	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.012	-0.016	54.913	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.019	0.004	54.795	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.013	0.010	55.763	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.928	-0.949	55.301	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.981	0.968	49.946	0.034	0.034	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.852	0.945	49.100	0.039	0.039	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.017	-0.007	47.843	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.010	-0.005	49.948	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.073	-0.044	44.253	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.000	-0.019	46.952	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.027	0.001	48.887	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.019	0.001	50.732	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.909	0.974	50.470	0.050	0.050	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.765	-0.859	51.489	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.019	-0.029	52.030	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.868	0.902	52.998	0.039	0.039	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.039	0.013	53.595	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.013	0.012	53.050	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.942	0.965	51.165	0.043	0.043	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.104	0.064	51.533	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.040	0.075	45.346	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.886	0.968	49.516	0.039	0.039	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.088	-0.098	45.233	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.122	0.059	42.096	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.056	0.009	40.067	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.036	-0.028	41.823	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.732	-0.879	43.562	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	125	CYS	0	0.000	0.005	39.256	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.034	-0.002	35.468	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.043	-0.036	39.715	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.019	-0.016	40.510	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.006	0.000	35.113	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.011	-0.013	37.313	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.047	-0.001	39.088	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.076	0.040	36.207	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.727	-0.844	32.849	-0.087	-0.087	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.042	0.017	36.653	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.025	-0.017	37.527	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.803	0.874	33.510	0.067	0.067	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.050	-0.011	35.104	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.066	-0.030	37.509	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.009	0.011	40.494	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.946	-0.978	41.820	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.054	0.016	44.548	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.875	0.940	46.191	0.042	0.042	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.035	-0.014	42.745	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.134	0.065	39.619	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.024	-0.014	43.499	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.844	-0.880	46.097	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.039	-0.032	41.351	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.032	0.010	42.683	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.879	-0.934	44.298	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.109	-0.049	44.776	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.031	-0.003	39.714	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.763	-0.855	43.866	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.036	-0.003	46.655	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.047	-0.044	42.763	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.004	0.002	43.223	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.019	0.032	45.604	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	TRP	0	-0.022	-0.007	47.896	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.074	-0.039	43.628	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.865	0.929	44.103	0.030	0.030	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.912	-0.965	47.974	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.856	-0.921	51.428	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.041	0.012	51.065	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.023	0.011	52.168	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.047	-0.013	54.070	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.042	-0.017	48.791	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.041	-0.028	52.680	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.862	0.911	49.179	0.036	0.036	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.045	0.019	55.503	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.000	-0.001	53.197	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.012	0.013	56.979	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.005	-0.014	58.341	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.001	0.001	58.641	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.046	-0.005	53.891	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.053	0.030	50.846	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.004	-0.003	51.028	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.055	-0.031	46.467	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.719	-0.829	41.156	-0.041	-0.041	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.022	-0.007	41.305	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	MET	0	0.031	-0.002	33.813	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.054	0.004	37.155	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.031	-0.002	38.170	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.032	0.019	37.220	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.004	0.023	32.404	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.024	-0.011	34.632	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.040	0.014	36.736	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.011	-0.004	31.577	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	CYS	0	-0.030	-0.012	32.394	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.045	-0.022	33.457	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.002	-0.002	34.781	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.901	-0.956	29.380	-0.088	-0.088	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.035	-0.027	32.081	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.042	-0.028	33.330	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.017	0.016	34.192	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.795	-0.868	29.268	-0.094	-0.094	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.978	-0.967	29.091	-0.076	-0.076	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.845	-0.909	32.331	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.902	-0.969	34.653	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.930	-0.946	36.523	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.008	-0.007	38.053	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.053	-0.019	34.463	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.057	-0.030	36.261	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.874	0.934	38.779	0.032	0.032	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.079	-0.094	38.321	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.049	0.037	36.841	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.017	-0.027	37.699	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.008	0.009	39.788	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.077	0.034	35.666	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.014	-0.003	35.427	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.000	-0.007	36.557	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	CYS	0	-0.005	-0.001	36.402	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.041	0.023	32.714	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.952	0.960	34.403	0.023	0.023	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.790	0.909	36.844	0.033	0.033	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.018	0.013	32.627	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.019	-0.017	31.256	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.018	-0.006	34.909	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	HIS	1	0.737	0.856	36.246	0.048	0.048	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.050	0.006	32.403	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.015	-0.023	35.396	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.805	0.862	36.441	0.029	0.029	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.898	-0.943	36.577	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.026	-0.025	33.187	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.058	-0.021	31.953	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.024	-0.015	33.664	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.019	0.032	31.338	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.015	0.000	34.556	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.843	-0.911	36.390	-0.066	-0.066	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.074	-0.055	38.976	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.004	0.015	40.659	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	SER	0	0.057	0.028	43.529	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.888	-0.952	45.279	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.920	-0.964	46.176	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.086	-0.040	42.869	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.942	-0.967	42.795	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.851	-0.921	42.450	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.024	0.008	44.207	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.060	0.018	45.962	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.014	-0.018	48.377	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	CYS	0	0.000	-0.025	46.261	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.004	-0.003	44.966	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.012	0.002	44.299	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.896	0.960	42.092	0.033	0.033	0.000	0.000	0.000	0.000
243	A	243	HIS	0	-0.034	0.009	40.399	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.018	0.000	35.196	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.030	0.006	34.267	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.044	0.027	30.358	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.006	-0.006	29.748	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.050	-0.043	30.195	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.021	0.029	30.398	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.010	0.009	24.400	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.889	-0.949	26.655	-0.114	-0.114	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.024	0.002	28.443	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.031	0.012	26.699	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	TRP	0	-0.027	-0.034	23.478	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.004	-0.001	25.063	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.014	-0.004	27.978	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.054	-0.018	21.442	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.924	0.931	24.193	0.114	0.114	0.000	0.000	0.000	0.000
259	A	259	HIS	0	-0.008	-0.002	25.161	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.027	-0.020	24.817	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.005	0.018	21.811	0.015	0.015	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.879	0.939	23.438	0.077	0.077	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.056	-0.029	25.659	0.008	0.008	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.017	0.012	23.624	0.007	0.007	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.825	-0.880	24.663	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.029	-0.039	21.997	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.927	0.965	23.518	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.009	-0.012	26.532	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.983	0.993	19.022	0.065	0.065	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.028	-0.006	22.553	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.046	0.017	23.568	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	VAL	0	0.033	0.017	25.052	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.002	-0.001	19.731	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.906	-0.952	23.239	-0.046	-0.046	0.000	0.000	0.000	0.000
275	A	275	THR	0	0.011	-0.018	24.958	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.020	-0.020	26.958	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.042	-0.016	20.955	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.025	-0.022	19.903	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.019	0.017	23.892	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.022	0.019	26.955	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.018	0.020	22.772	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.919	0.946	23.921	0.059	0.059	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.045	-0.014	26.849	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.019	-0.004	29.683	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	TRP	0	-0.032	-0.001	24.216	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.744	-0.865	28.339	-0.080	-0.080	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.034	-0.030	28.243	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.942	-0.951	29.147	-0.073	-0.073	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.051	-0.035	30.660	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.022	0.003	27.220	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.027	-0.007	26.602	0.007	0.007	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.044	-0.042	26.478	0.008	0.008	0.000	0.000	0.000	0.000
293	A	293	PHE	0	-0.028	-0.017	29.670	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	TYR	0	-0.063	-0.011	33.080	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.062	-0.052	35.455	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	GLN	0	0.005	-0.012	33.728	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.743	-0.858	37.926	-0.038	-0.038	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.042	0.011	38.226	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.910	-0.931	39.226	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	300	GLY	0	-0.044	-0.018	39.455	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.079	-0.030	40.378	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	CYS	0	-0.041	-0.026	42.268	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.010	0.006	40.377	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.028	0.009	43.452	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.047	-0.014	42.116	0.002	0.002	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.027	0.002	43.790	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.867	-0.951	40.803	-0.063	-0.063	0.000	0.000	0.000	0.000
308	A	308	TRP	0	0.002	0.009	37.018	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.027	0.016	37.085	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.049	-0.027	36.479	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.786	0.895	31.105	0.104	0.104	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.000	-0.010	33.346	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	TRP	0	0.011	-0.004	30.470	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	314	TRP	0	-0.018	-0.021	29.222	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.050	0.044	29.030	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	316	HIS	0	0.028	0.020	25.925	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	317	SER	0	0.027	-0.001	24.700	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.765	-0.869	24.419	-0.158	-0.158	0.000	0.000	0.000	0.000
319	A	319	ALA	0	0.018	0.020	23.519	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.062	-0.023	20.184	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	321	ILE	0	0.026	0.023	19.504	-0.032	-0.032	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.054	0.006	20.193	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	323	PHE	0	-0.020	-0.005	17.912	0.005	0.005	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.011	0.018	13.579	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	325	MET	0	0.001	0.022	15.662	-0.022	-0.022	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.085	0.031	17.614	0.010	0.010	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.077	-0.019	7.710	0.137	0.137	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.038	-0.027	13.267	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.902	-0.966	14.307	-0.103	-0.103	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.085	-0.062	16.133	0.039	0.039	0.000	0.000	0.000	0.000
331	A	331	GLY	0	-0.034	-0.012	11.854	0.046	0.046	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.812	-0.902	11.247	-0.108	-0.108	0.000	0.000	0.000	0.000
333	A	333	PRO	0	-0.006	-0.016	9.240	-0.074	-0.074	0.000	0.000	0.000	0.000
334	A	334	ALA	0	-0.060	-0.045	11.206	-0.068	-0.068	0.000	0.000	0.000	0.000
335	A	335	LEU	0	0.029	0.016	14.480	-0.027	-0.027	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.005	0.022	8.841	0.009	0.009	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.949	0.961	11.793	0.191	0.191	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.028	0.028	13.977	0.013	0.013	0.000	0.000	0.000	0.000
339	A	339	PHE	0	-0.006	0.009	14.748	0.015	0.015	0.000	0.000	0.000	0.000
340	A	340	TYR	0	-0.010	-0.017	9.942	-0.050	-0.050	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.006	0.011	15.752	0.027	0.027	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.010	-0.015	18.690	0.023	0.023	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.012	-0.007	17.994	0.022	0.022	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.927	-0.974	17.469	-0.376	-0.376	0.000	0.000	0.000	0.000
345	A	345	TYR	0	-0.012	0.012	20.247	0.021	0.021	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.014	-0.010	23.200	0.018	0.018	0.000	0.000	0.000	0.000
347	A	347	PHE	0	0.040	0.002	21.856	0.011	0.011	0.000	0.000	0.000	0.000
348	A	348	ARG	1	0.893	0.947	21.630	0.240	0.240	0.000	0.000	0.000	0.000
349	A	349	GLN	0	-0.069	-0.034	25.440	0.024	0.024	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.007	0.019	27.865	0.010	0.010	0.000	0.000	0.000	0.000
351	A	351	ARG	1	0.890	0.974	24.368	0.230	0.230	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.621	-0.779	29.410	-0.111	-0.111	0.000	0.000	0.000	0.000
353	A	353	PRO	0	-0.062	-0.049	29.428	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.935	-0.956	31.375	-0.113	-0.113	0.000	0.000	0.000	0.000
355	A	355	TYR	0	0.015	-0.003	35.083	0.004	0.004	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.006	0.020	32.196	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.773	-0.859	31.344	-0.127	-0.127	0.000	0.000	0.000	0.000
358	A	358	TRP	0	-0.114	-0.086	24.734	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	359	PHE	0	0.030	0.008	31.939	0.010	0.010	0.000	0.000	0.000	0.000
360	A	360	GLY	0	-0.016	-0.023	33.021	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	361	TYR	0	0.025	-0.007	34.827	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	LEU	0	0.054	0.043	31.297	0.003	0.003	0.000	0.000	0.000	0.000
363	A	363	ASN	0	0.042	0.024	35.656	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.949	0.968	34.366	0.070	0.070	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.933	-0.972	33.732	-0.084	-0.084	0.000	0.000	0.000	0.000
366	A	366	GLY	0	0.026	0.026	32.015	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.891	0.944	32.933	0.089	0.089	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.001	0.006	35.066	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	ALA	0	-0.041	-0.010	36.890	0.005	0.005	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.008	-0.012	39.019	0.005	0.005	0.000	0.000	0.000	0.000
371	A	371	THR	0	-0.027	-0.024	38.796	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.018	0.002	39.638	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.779	0.883	34.982	0.108	0.108	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.036	0.016	36.838	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.042	0.022	39.314	0.004	0.004	0.000	0.000	0.000	0.000
376	A	376	PRO	0	0.003	0.003	41.889	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	PHE	0	-0.006	-0.009	39.557	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	LYS	1	0.814	0.933	33.640	0.112	0.112	0.000	0.000	0.000	0.000
379	A	379	GLY	0	0.061	0.015	36.074	0.004	0.004	0.000	0.000	0.000	0.000
380	A	380	CYS	0	-0.016	0.037	33.452	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	381	PHE	0	0.033	-0.019	32.296	0.002	0.002	0.000	0.000	0.000	0.000
382	A	382	HIS	1	0.813	0.886	29.906	0.112	0.112	0.000	0.000	0.000	0.000
383	A	383	VAL	0	0.065	0.042	27.544	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	384	PRO	0	0.045	0.021	26.680	-0.014	-0.014	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.928	0.970	26.405	0.118	0.118	0.000	0.000	0.000	0.000
386	A	386	CYS	0	0.003	0.001	23.731	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	387	LEU	0	-0.049	-0.018	22.124	-0.023	-0.023	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.038	0.027	21.434	-0.022	-0.022	0.000	0.000	0.000	0.000
389	A	389	MET	0	0.012	0.009	21.436	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	390	CYS	0	-0.030	-0.013	17.977	-0.023	-0.023	0.000	0.000	0.000	0.000
391	A	391	GLU	-1	-0.847	-0.919	16.856	-0.304	-0.304	0.000	0.000	0.000	0.000
392	A	392	GLU	-1	-0.944	-0.980	17.024	-0.204	-0.204	0.000	0.000	0.000	0.000
393	A	393	MET	0	0.002	-0.002	15.734	-0.014	-0.014	0.000	0.000	0.000	0.000
394	A	394	LEU	0	-0.015	0.016	12.192	-0.053	-0.053	0.000	0.000	0.000	0.000
395	A	395	SER	0	-0.047	-0.023	12.113	-0.065	-0.065	0.000	0.000	0.000	0.000
396	A	396	ALA	0	0.016	0.007	13.227	0.013	0.013	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.003	-0.005	9.502	0.028	0.028	0.000	0.000	0.000	0.000
398	A	398	LEU	0	-0.053	-0.033	7.570	-0.072	-0.072	0.000	0.000	0.000	0.000
399	A	399	SER	0	-0.009	-0.015	9.076	0.128	0.128	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.884	0.953	8.897	0.396	0.396	0.000	0.000	0.000	0.000
401	A	401	LEU	0	0.004	0.011	3.298	-0.113	0.188	0.008	-0.054	-0.255	0.000
402	A	402	ALA	0	-0.068	-0.007	5.255	0.903	0.903	0.000	0.000	0.000	0.000

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