FMO DATABASE

FMODB ID: G6331

Calculation Name: 3M8K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M8K

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KNP3

Base Structure: X-ray

Registration Date: 2023-09-20

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	393
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6914216.631522
FMO2-HF: Nuclear repulsion	6758447.12271
FMO2-HF: Total energy	-155769.508812
FMO2-MP2: Total energy	-156223.659036

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.
-48.504	-41.982	28.884	-13.374	-22.029	0.002

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 : 0.008 / q_NPA : 0.016

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	LEU	0	-0.001	-0.002	2.556	-0.043	1.830	3.230	-1.318	-3.784	0.002
4	A	4	ASN	0	-0.026	-0.033	4.156	0.037	0.168	0.001	-0.028	-0.103	0.000
5	A	5	SER	0	-0.023	-0.036	7.509	0.193	0.193	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.039	-0.027	8.778	0.060	0.060	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.727	-0.797	10.976	-0.260	-0.260	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.018	0.010	5.751	-0.107	-0.023	-0.001	-0.005	-0.078	0.000
9	A	9	GLU	-1	-0.893	-0.939	6.067	-0.371	-0.277	-0.001	-0.004	-0.088	0.000
10	A	10	HIS	0	-0.071	-0.049	7.794	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.006	0.017	6.577	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.062	0.023	2.689	-3.539	-2.235	3.786	-1.249	-3.840	-0.011
13	A	13	SER	0	-0.088	-0.040	5.829	-0.244	-0.244	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.072	-0.030	8.495	0.048	0.048	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.017	0.001	8.861	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.003	0.002	6.022	-0.550	-0.550	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.063	-0.061	7.493	0.140	0.140	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	0.020	5.110	0.279	0.279	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.045	-0.043	5.492	-0.982	-0.982	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.793	-0.874	8.061	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.114	-0.061	9.868	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.020	-0.022	12.226	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.046	-0.022	15.367	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.896	0.952	15.007	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.039	-0.029	13.270	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.059	0.024	14.598	0.041	0.041	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.038	-0.015	12.631	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.008	-0.001	15.721	0.039	0.039	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.007	0.011	17.329	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.031	0.011	18.487	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.042	0.023	22.033	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.026	-0.020	20.694	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.767	0.872	17.998	0.076	0.076	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.099	0.058	17.951	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.013	-0.018	16.698	0.021	0.021	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.819	0.911	14.803	0.092	0.092	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.785	-0.897	13.277	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.056	0.027	12.616	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.758	-0.881	10.814	0.380	0.380	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.021	-0.005	8.607	0.022	0.022	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.031	-0.005	7.645	-0.106	-0.106	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.005	0.003	7.852	0.061	0.061	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.002	0.011	4.428	0.425	0.547	-0.001	-0.019	-0.101	0.000
44	A	44	TYR	0	-0.076	-0.045	2.599	-3.999	-1.321	1.114	-1.795	-1.997	-0.018
45	A	45	LYS	1	0.866	0.903	1.911	-35.252	-37.555	17.537	-6.940	-8.295	0.054
46	A	46	PHE	0	0.061	0.055	3.303	-1.592	0.039	0.844	-0.869	-1.606	-0.010
47	A	47	SER	0	0.009	0.003	2.609	-4.251	-3.567	2.378	-1.169	-1.893	-0.015
48	A	48	ASN	0	-0.052	-0.021	3.853	0.899	0.980	-0.001	0.026	-0.106	0.000
49	A	49	GLY	0	0.014	-0.010	4.723	-0.315	-0.232	-0.001	-0.002	-0.081	0.000
50	A	50	THR	0	-0.016	0.006	5.731	1.365	1.365	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.003	-0.014	5.927	-0.319	-0.319	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.060	-0.018	6.398	-0.222	-0.222	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.005	-0.023	8.162	-0.151	-0.151	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.012	0.041	10.680	0.134	0.134	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.021	-0.033	11.036	-0.049	-0.049	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.011	0.012	13.896	0.040	0.040	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.059	-0.022	15.848	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.037	0.016	17.568	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.061	-0.038	21.395	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.024	0.020	24.150	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.022	0.000	26.181	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.858	-0.929	23.705	0.190	0.190	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.053	-0.025	23.179	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.803	-0.894	22.627	0.092	0.092	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.032	-0.014	17.733	0.022	0.022	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.011	0.012	17.608	0.029	0.029	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.046	-0.037	16.946	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.042	-0.001	13.309	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.090	-0.061	9.784	0.100	0.100	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.067	-0.027	5.763	0.523	0.523	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.029	0.026	8.377	0.191	0.191	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.019	0.021	11.385	-0.058	-0.058	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.928	0.935	13.430	-0.519	-0.519	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.845	-0.907	17.120	0.382	0.382	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.790	-0.875	14.151	0.536	0.536	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.714	0.844	13.945	-0.411	-0.411	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.040	0.032	18.615	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.068	-0.045	22.027	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.029	-0.007	25.244	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.033	-0.035	34.282	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	92	VAL	0	-0.024	-0.006	29.041	0.003	0.003	0.000	0.000	0.000	0.000
82	A	93	THR	0	0.040	0.003	32.378	0.005	0.005	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.857	-0.915	33.995	0.042	0.042	0.000	0.000	0.000	0.000
84	A	95	LEU	0	-0.050	-0.025	31.739	0.001	0.001	0.000	0.000	0.000	0.000
85	A	96	PHE	0	-0.011	-0.017	29.177	0.005	0.005	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.798	-0.884	35.043	0.042	0.042	0.000	0.000	0.000	0.000
87	A	98	PRO	0	-0.058	-0.042	38.598	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.978	-0.973	41.027	0.038	0.038	0.000	0.000	0.000	0.000
89	A	100	THR	0	-0.097	-0.063	40.233	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	101	ASN	0	-0.036	-0.021	36.710	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	102	PRO	0	-0.005	0.009	40.455	0.001	0.001	0.000	0.000	0.000	0.000
92	A	103	ASN	0	-0.039	-0.041	38.469	0.005	0.005	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.082	0.065	36.544	0.006	0.006	0.000	0.000	0.000	0.000
94	A	105	ASN	0	-0.035	-0.017	35.183	0.000	0.000	0.000	0.000	0.000	0.000
95	A	106	GLY	0	0.045	0.029	34.381	0.006	0.006	0.000	0.000	0.000	0.000
96	A	107	TYR	0	-0.075	-0.033	31.515	0.011	0.011	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.057	0.020	30.418	0.009	0.009	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.848	-0.927	30.502	0.095	0.095	0.000	0.000	0.000	0.000
99	A	110	LYS	1	0.903	0.956	27.592	-0.120	-0.120	0.000	0.000	0.000	0.000
100	A	111	LEU	0	0.004	0.006	24.990	0.015	0.015	0.000	0.000	0.000	0.000
101	A	112	ALA	0	0.017	0.011	25.782	0.011	0.011	0.000	0.000	0.000	0.000
102	A	113	GLN	0	-0.049	-0.028	26.782	0.008	0.008	0.000	0.000	0.000	0.000
103	A	114	GLU	-1	-0.869	-0.930	22.558	0.254	0.254	0.000	0.000	0.000	0.000
104	A	115	LEU	0	-0.043	-0.015	21.931	0.023	0.023	0.000	0.000	0.000	0.000
105	A	116	GLY	0	0.027	0.008	22.304	0.009	0.009	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.756	0.850	17.844	-0.339	-0.339	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.796	0.911	13.813	-0.534	-0.534	0.000	0.000	0.000	0.000
108	A	119	PHE	0	-0.032	-0.025	16.402	0.025	0.025	0.000	0.000	0.000	0.000
109	A	120	THR	0	-0.046	-0.026	20.089	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	121	ASN	0	-0.027	-0.023	21.209	0.036	0.036	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.931	-0.964	22.510	0.226	0.226	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.951	-0.965	25.561	0.124	0.124	0.000	0.000	0.000	0.000
113	A	124	GLY	0	-0.037	-0.026	26.748	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	125	GLU	-1	-0.968	-0.976	24.810	0.072	0.072	0.000	0.000	0.000	0.000
115	A	126	VAL	0	-0.004	-0.002	22.142	0.018	0.018	0.000	0.000	0.000	0.000
116	A	127	ILE	0	-0.018	-0.005	16.996	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.046	-0.035	16.643	0.006	0.006	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.800	-0.880	19.007	0.011	0.011	0.000	0.000	0.000	0.000
119	A	130	GLN	0	-0.038	-0.030	19.688	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	131	PHE	0	0.033	0.021	18.955	0.014	0.014	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.017	-0.009	14.806	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	133	ILE	0	0.029	0.017	17.946	0.018	0.018	0.000	0.000	0.000	0.000
123	A	134	CYS	0	-0.029	-0.001	17.190	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.012	-0.018	19.758	0.013	0.013	0.000	0.000	0.000	0.000
125	A	136	GLY	0	-0.015	0.004	22.381	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	137	ALA	0	0.032	0.000	24.441	0.008	0.008	0.000	0.000	0.000	0.000
127	A	138	GLY	0	0.026	0.003	28.028	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.066	0.035	28.556	0.003	0.003	0.000	0.000	0.000	0.000
129	A	140	GLY	0	-0.013	-0.004	29.578	0.004	0.004	0.000	0.000	0.000	0.000
130	A	141	VAL	0	-0.011	-0.002	26.396	0.002	0.002	0.000	0.000	0.000	0.000
131	A	142	GLY	0	0.027	0.015	26.173	0.006	0.006	0.000	0.000	0.000	0.000
132	A	143	THR	0	-0.014	-0.025	26.842	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	GLY	0	0.027	0.020	30.110	0.000	0.000	0.000	0.000	0.000	0.000
134	A	145	TRP	0	-0.013	-0.021	25.749	0.003	0.003	0.000	0.000	0.000	0.000
135	A	146	GLY	0	0.015	0.001	27.694	0.003	0.003	0.000	0.000	0.000	0.000
136	A	147	SER	0	-0.055	-0.048	28.524	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	LEU	0	0.010	0.013	28.952	0.000	0.000	0.000	0.000	0.000	0.000
138	A	149	VAL	0	0.004	-0.004	25.587	0.002	0.002	0.000	0.000	0.000	0.000
139	A	150	LEU	0	-0.001	-0.001	28.768	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	151	GLN	0	-0.039	-0.035	31.284	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	152	LEU	0	0.008	-0.002	28.785	0.000	0.000	0.000	0.000	0.000	0.000
142	A	153	ILE	0	-0.042	-0.020	27.988	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.784	0.865	31.220	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	155	GLU	-1	-0.920	-0.941	34.244	0.051	0.051	0.000	0.000	0.000	0.000
145	A	156	GLN	0	-0.101	-0.050	32.422	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	PHE	0	0.005	0.011	26.919	0.004	0.004	0.000	0.000	0.000	0.000
147	A	158	PHE	0	-0.005	0.000	24.519	0.009	0.009	0.000	0.000	0.000	0.000
148	A	159	PRO	0	-0.005	0.007	25.126	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	160	CYS	0	-0.041	-0.021	23.537	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	PRO	0	0.006	0.003	24.735	0.002	0.002	0.000	0.000	0.000	0.000
151	A	162	VAL	0	0.007	0.008	23.082	0.009	0.009	0.000	0.000	0.000	0.000
152	A	163	SER	0	-0.070	-0.033	20.496	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	164	MET	0	0.005	-0.008	21.958	0.013	0.013	0.000	0.000	0.000	0.000
154	A	165	LEU	0	0.025	0.017	17.141	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	166	ILE	0	0.014	-0.003	21.220	0.007	0.007	0.000	0.000	0.000	0.000
156	A	167	SER	0	-0.010	-0.008	22.434	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	168	LEU	0	0.031	0.010	24.492	0.008	0.008	0.000	0.000	0.000	0.000
158	A	169	PRO	0	0.021	0.030	27.745	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	170	SER	0	-0.003	-0.029	29.744	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	171	GLY	0	-0.016	-0.002	32.088	0.001	0.001	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.809	-0.902	33.877	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	173	PRO	0	-0.025	-0.018	35.630	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	ASP	-1	-0.887	-0.941	37.374	0.004	0.004	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.944	-0.983	30.169	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.037	-0.023	33.747	0.000	0.000	0.000	0.000	0.000	0.000
166	A	177	ASN	0	-0.024	-0.014	35.373	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	ASN	0	0.005	0.004	33.578	0.001	0.001	0.000	0.000	0.000	0.000
168	A	179	ALA	0	-0.013	-0.016	31.741	0.002	0.002	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.052	-0.009	32.924	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	VAL	0	0.020	0.017	36.019	0.000	0.000	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.035	0.022	28.824	0.000	0.000	0.000	0.000	0.000	0.000
172	A	183	LEU	0	-0.013	-0.020	30.222	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	SER	0	-0.003	-0.004	33.293	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.876	-0.907	34.476	0.022	0.022	0.000	0.000	0.000	0.000
175	A	186	ILE	0	0.026	0.007	28.990	0.001	0.001	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.818	-0.911	33.066	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	188	GLU	-1	-0.870	-0.918	35.696	0.004	0.004	0.000	0.000	0.000	0.000
178	A	189	PHE	0	-0.003	-0.005	32.467	0.000	0.000	0.000	0.000	0.000	0.000
179	A	190	MET	0	-0.053	-0.003	32.387	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	191	ARG	1	0.757	0.850	34.963	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.930	-0.932	38.063	0.015	0.015	0.000	0.000	0.000	0.000
182	A	193	GLN	0	0.028	0.004	30.948	0.004	0.004	0.000	0.000	0.000	0.000
183	A	194	ASP	-1	-0.848	-0.908	36.414	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	195	ARG	1	0.890	0.949	37.351	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.058	-0.027	39.096	0.000	0.000	0.000	0.000	0.000	0.000
186	A	197	PHE	0	0.017	0.008	34.232	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	GLY	0	0.031	0.043	37.295	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	ASN	0	-0.013	-0.027	36.228	0.002	0.002	0.000	0.000	0.000	0.000
189	A	200	SER	0	-0.022	-0.021	33.726	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.890	-0.920	32.817	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	202	ILE	0	0.006	0.004	28.107	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	203	LYS	1	0.766	0.872	29.260	0.012	0.012	0.000	0.000	0.000	0.000
193	A	204	PRO	0	0.020	0.010	28.486	0.002	0.002	0.000	0.000	0.000	0.000
194	A	205	LEU	0	0.002	0.020	27.135	0.005	0.005	0.000	0.000	0.000	0.000
195	A	206	ALA	0	0.031	0.020	24.595	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	207	ASN	0	-0.055	-0.024	22.231	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	208	VAL	0	0.027	0.018	25.162	0.007	0.007	0.000	0.000	0.000	0.000
198	A	209	ILE	0	0.006	0.012	19.730	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	210	VAL	0	-0.002	0.001	23.386	0.004	0.004	0.000	0.000	0.000	0.000
200	A	211	ASN	0	-0.015	-0.034	20.893	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.747	-0.870	24.138	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	213	ASN	0	0.000	-0.010	24.925	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	214	THR	0	0.012	0.013	26.667	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	215	GLN	0	-0.007	0.002	26.172	0.000	0.000	0.000	0.000	0.000	0.000
205	A	216	MET	0	-0.037	-0.022	21.663	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	217	GLN	0	-0.047	-0.027	23.829	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	218	ARG	1	0.830	0.876	25.910	0.064	0.064	0.000	0.000	0.000	0.000
208	A	219	ILE	0	-0.016	0.037	22.509	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	220	ILE	0	-0.051	-0.037	19.993	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.877	-0.927	23.403	-0.093	-0.093	0.000	0.000	0.000	0.000
211	A	222	SER	0	-0.103	-0.051	26.434	0.003	0.003	0.000	0.000	0.000	0.000
212	A	223	GLN	0	0.014	0.002	22.074	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.923	0.953	19.045	0.216	0.216	0.000	0.000	0.000	0.000
214	A	225	GLY	0	0.043	0.030	23.872	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	226	THR	0	-0.037	-0.017	26.980	0.010	0.010	0.000	0.000	0.000	0.000
216	A	227	LYS	1	0.824	0.899	26.728	0.126	0.126	0.000	0.000	0.000	0.000
217	A	228	ASP	-1	-0.792	-0.869	31.437	-0.068	-0.068	0.000	0.000	0.000	0.000
218	A	229	LEU	0	-0.019	-0.019	28.859	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	230	LYS	1	0.941	0.961	27.695	0.067	0.067	0.000	0.000	0.000	0.000
220	A	231	ASN	0	0.025	0.001	23.623	0.002	0.002	0.000	0.000	0.000	0.000
221	A	232	ARG	1	0.904	0.954	26.555	0.073	0.073	0.000	0.000	0.000	0.000
222	A	233	TYR	0	0.033	0.015	24.351	0.009	0.009	0.000	0.000	0.000	0.000
223	A	234	VAL	0	-0.002	0.012	19.514	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	235	ASN	0	0.029	0.004	19.721	0.012	0.012	0.000	0.000	0.000	0.000
225	A	236	TRP	0	0.091	0.052	19.989	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.877	0.928	20.339	0.045	0.045	0.000	0.000	0.000	0.000
227	A	238	GLU	-1	-0.808	-0.879	15.422	-0.093	-0.093	0.000	0.000	0.000	0.000
228	A	239	VAL	0	0.034	0.017	15.854	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	240	ALA	0	-0.011	-0.005	16.469	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	241	ASN	0	-0.031	-0.026	14.792	0.020	0.020	0.000	0.000	0.000	0.000
231	A	242	ASP	-1	-0.794	-0.885	12.073	-0.462	-0.462	0.000	0.000	0.000	0.000
232	A	243	ASN	0	-0.077	-0.029	12.542	0.003	0.003	0.000	0.000	0.000	0.000
233	A	244	VAL	0	-0.016	0.009	15.043	0.013	0.013	0.000	0.000	0.000	0.000
234	A	245	VAL	0	0.066	0.022	10.352	0.018	0.018	0.000	0.000	0.000	0.000
235	A	246	SER	0	-0.057	-0.020	10.169	0.036	0.036	0.000	0.000	0.000	0.000
236	A	247	THR	0	-0.051	-0.039	11.095	0.049	0.049	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.002	-0.007	13.831	0.008	0.008	0.000	0.000	0.000	0.000
238	A	249	HIS	0	0.074	0.057	5.683	-0.209	-0.149	-0.001	-0.002	-0.057	0.000
239	A	250	GLU	-1	-0.720	-0.811	10.210	-0.211	-0.211	0.000	0.000	0.000	0.000
240	A	251	ILE	0	-0.022	-0.020	11.385	-0.032	-0.032	0.000	0.000	0.000	0.000
241	A	252	ASN	0	0.041	0.018	12.239	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.010	0.030	7.773	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	254	ILE	0	-0.031	-0.011	11.057	-0.049	-0.049	0.000	0.000	0.000	0.000
244	A	255	PRO	0	-0.010	-0.016	13.443	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.898	-0.945	12.798	-0.207	-0.207	0.000	0.000	0.000	0.000
246	A	257	ASN	0	-0.083	-0.056	9.758	-0.154	-0.154	0.000	0.000	0.000	0.000
247	A	258	TYR	0	-0.030	-0.016	10.446	-0.070	-0.070	0.000	0.000	0.000	0.000
248	A	259	GLY	0	0.064	0.037	14.896	0.027	0.027	0.000	0.000	0.000	0.000
249	A	260	SER	0	-0.076	-0.064	18.741	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	261	ASP	-1	-0.874	-0.903	22.084	-0.148	-0.148	0.000	0.000	0.000	0.000
251	A	262	ASN	0	-0.085	-0.055	25.222	0.016	0.016	0.000	0.000	0.000	0.000
252	A	263	VAL	0	-0.032	-0.013	25.838	0.007	0.007	0.000	0.000	0.000	0.000
253	A	264	THR	0	-0.034	-0.026	21.519	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	265	TYR	0	-0.002	-0.052	20.281	0.016	0.016	0.000	0.000	0.000	0.000
255	A	266	ASP	-1	-0.795	-0.858	19.610	-0.141	-0.141	0.000	0.000	0.000	0.000
256	A	267	PRO	0	0.098	0.049	17.040	0.019	0.019	0.000	0.000	0.000	0.000
257	A	268	SER	0	0.017	0.001	19.144	0.019	0.019	0.000	0.000	0.000	0.000
258	A	269	ASP	-1	-0.801	-0.886	22.372	-0.068	-0.068	0.000	0.000	0.000	0.000
259	A	270	LEU	0	0.012	0.027	16.926	0.006	0.006	0.000	0.000	0.000	0.000
260	A	271	ILE	0	0.033	0.020	20.052	0.011	0.011	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.809	0.902	22.429	0.069	0.069	0.000	0.000	0.000	0.000
262	A	273	LEU	0	0.009	0.005	23.349	0.007	0.007	0.000	0.000	0.000	0.000
263	A	274	LEU	0	0.006	0.007	18.805	0.004	0.004	0.000	0.000	0.000	0.000
264	A	275	SER	0	-0.027	-0.034	23.448	0.011	0.011	0.000	0.000	0.000	0.000
265	A	276	ILE	0	0.024	0.021	26.128	0.005	0.005	0.000	0.000	0.000	0.000
266	A	277	PRO	0	-0.035	-0.019	27.655	0.002	0.002	0.000	0.000	0.000	0.000
267	A	278	GLY	0	0.031	0.029	29.175	0.001	0.001	0.000	0.000	0.000	0.000
268	A	279	ARG	1	0.784	0.855	29.641	0.021	0.021	0.000	0.000	0.000	0.000
269	A	280	PHE	0	0.026	0.006	28.265	0.000	0.000	0.000	0.000	0.000	0.000
270	A	281	LEU	0	-0.028	-0.012	22.465	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	282	THR	0	-0.053	-0.031	24.284	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	283	ILE	0	0.044	0.005	18.595	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	284	GLY	0	0.033	0.028	22.070	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	285	LYS	1	0.784	0.876	13.311	0.210	0.210	0.000	0.000	0.000	0.000
275	A	286	ALA	0	0.011	0.004	19.772	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	287	ARG	1	0.812	0.886	15.453	0.237	0.237	0.000	0.000	0.000	0.000
277	A	288	ILE	0	-0.024	-0.019	20.367	0.010	0.010	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.057	0.015	21.989	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	290	LYS	1	0.795	0.896	23.722	0.117	0.117	0.000	0.000	0.000	0.000
280	A	291	PHE	0	0.018	0.013	23.319	0.005	0.005	0.000	0.000	0.000	0.000
281	A	292	ASP	-1	-0.753	-0.837	28.631	-0.101	-0.101	0.000	0.000	0.000	0.000
282	A	293	LEU	0	0.056	0.018	30.843	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	294	HIS	0	0.063	0.034	32.462	0.001	0.001	0.000	0.000	0.000	0.000
284	A	295	SER	0	-0.053	-0.064	29.007	0.001	0.001	0.000	0.000	0.000	0.000
285	A	296	LEU	0	-0.019	0.021	26.959	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	297	GLU	-1	-0.775	-0.869	28.110	-0.078	-0.078	0.000	0.000	0.000	0.000
287	A	298	ASN	0	-0.045	-0.034	30.100	0.002	0.002	0.000	0.000	0.000	0.000
288	A	299	SER	0	-0.027	-0.021	24.659	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	300	ILE	0	0.028	0.010	25.731	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	301	LYS	1	0.859	0.930	26.912	0.072	0.072	0.000	0.000	0.000	0.000
291	A	302	ARG	1	0.876	0.928	27.004	0.102	0.102	0.000	0.000	0.000	0.000
292	A	303	SER	0	-0.057	-0.032	22.936	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	LEU	0	0.045	0.030	24.570	0.001	0.001	0.000	0.000	0.000	0.000
294	A	305	ASP	-1	-0.862	-0.890	27.215	-0.064	-0.064	0.000	0.000	0.000	0.000
295	A	306	GLU	-1	-0.872	-0.908	27.743	-0.074	-0.074	0.000	0.000	0.000	0.000
296	A	307	GLY	0	0.040	0.029	23.608	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	308	PHE	0	-0.009	-0.035	19.452	0.007	0.007	0.000	0.000	0.000	0.000
298	A	309	PHE	0	0.047	0.044	17.668	0.006	0.006	0.000	0.000	0.000	0.000
299	A	310	SER	0	-0.031	-0.015	23.557	0.006	0.006	0.000	0.000	0.000	0.000
300	A	311	ALA	0	0.016	-0.002	27.103	0.001	0.001	0.000	0.000	0.000	0.000
301	A	312	GLU	-1	-0.842	-0.904	29.769	-0.034	-0.034	0.000	0.000	0.000	0.000
302	A	313	HIS	0	0.054	0.013	27.023	0.008	0.008	0.000	0.000	0.000	0.000
303	A	314	GLN	0	-0.049	-0.031	32.060	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	315	PHE	0	0.078	0.028	28.475	0.002	0.002	0.000	0.000	0.000	0.000
305	A	316	GLU	-1	-0.762	-0.875	33.214	-0.039	-0.039	0.000	0.000	0.000	0.000
306	A	317	THR	0	-0.089	-0.040	35.482	0.001	0.001	0.000	0.000	0.000	0.000
307	A	318	ALA	0	-0.006	0.018	31.317	0.002	0.002	0.000	0.000	0.000	0.000
308	A	319	THR	0	-0.015	-0.022	32.575	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	320	MET	0	-0.008	-0.001	28.118	0.001	0.001	0.000	0.000	0.000	0.000
310	A	321	TYR	0	-0.017	-0.003	27.939	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	322	GLY	0	0.033	0.008	24.872	0.002	0.002	0.000	0.000	0.000	0.000
312	A	323	GLY	0	-0.015	-0.009	21.782	0.001	0.001	0.000	0.000	0.000	0.000
313	A	324	PHE	0	0.015	0.005	16.529	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	325	VAL	0	-0.056	-0.032	20.420	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	326	LEU	0	0.045	0.045	13.897	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.744	0.834	18.424	0.167	0.167	0.000	0.000	0.000	0.000
317	A	328	PRO	0	0.011	0.013	19.780	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	329	SER	0	0.051	0.026	20.169	0.024	0.024	0.000	0.000	0.000	0.000
319	A	330	ASN	0	-0.026	-0.037	21.950	0.015	0.015	0.000	0.000	0.000	0.000
320	A	331	ALA	0	0.056	0.045	24.630	0.011	0.011	0.000	0.000	0.000	0.000
321	A	332	ASP	-1	-0.827	-0.918	26.298	-0.117	-0.117	0.000	0.000	0.000	0.000
322	A	333	PHE	0	0.000	0.001	27.376	0.006	0.006	0.000	0.000	0.000	0.000
323	A	334	PHE	0	0.007	-0.015	24.449	0.005	0.005	0.000	0.000	0.000	0.000
324	A	335	LYS	1	0.823	0.928	27.169	0.127	0.127	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.859	-0.897	29.763	-0.082	-0.082	0.000	0.000	0.000	0.000
326	A	337	VAL	0	0.080	0.034	32.154	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	338	ASN	0	-0.100	-0.065	34.579	0.006	0.006	0.000	0.000	0.000	0.000
328	A	339	THR	0	-0.033	-0.035	28.668	0.004	0.004	0.000	0.000	0.000	0.000
329	A	340	GLU	-1	-0.812	-0.868	30.315	-0.083	-0.083	0.000	0.000	0.000	0.000
330	A	341	ASN	0	0.021	0.000	31.316	0.005	0.005	0.000	0.000	0.000	0.000
331	A	342	ARG	1	0.793	0.896	32.192	0.081	0.081	0.000	0.000	0.000	0.000
332	A	343	ILE	0	0.012	0.017	26.927	0.002	0.002	0.000	0.000	0.000	0.000
333	A	344	ARG	1	0.827	0.883	30.289	0.077	0.077	0.000	0.000	0.000	0.000
334	A	345	ASN	0	-0.030	-0.029	32.774	0.004	0.004	0.000	0.000	0.000	0.000
335	A	346	THR	0	-0.052	-0.038	30.796	0.002	0.002	0.000	0.000	0.000	0.000
336	A	347	LEU	0	0.007	0.000	27.324	0.001	0.001	0.000	0.000	0.000	0.000
337	A	348	GLY	0	0.020	0.013	31.462	0.003	0.003	0.000	0.000	0.000	0.000
338	A	349	GLU	-1	-0.891	-0.934	34.958	-0.061	-0.061	0.000	0.000	0.000	0.000
339	A	350	TYR	0	-0.118	-0.068	31.655	0.002	0.002	0.000	0.000	0.000	0.000
340	A	351	LYS	1	0.831	0.899	33.399	0.044	0.044	0.000	0.000	0.000	0.000
341	A	352	ARG	1	0.848	0.924	34.211	0.036	0.036	0.000	0.000	0.000	0.000
342	A	353	LEU	0	0.022	0.005	31.294	0.002	0.002	0.000	0.000	0.000	0.000
343	A	354	ASP	-1	-0.929	-0.960	34.585	-0.052	-0.052	0.000	0.000	0.000	0.000
344	A	355	GLU	-1	-0.892	-0.939	37.407	-0.036	-0.036	0.000	0.000	0.000	0.000
345	A	356	ILE	0	-0.065	-0.023	32.301	0.003	0.003	0.000	0.000	0.000	0.000
346	A	357	ALA	0	0.007	0.014	32.097	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	358	GLY	0	0.057	0.012	28.824	0.000	0.000	0.000	0.000	0.000	0.000
348	A	359	LYS	1	0.752	0.886	24.599	0.100	0.100	0.000	0.000	0.000	0.000
349	A	360	PHE	0	0.011	-0.013	24.030	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	361	GLY	0	0.043	0.029	23.254	0.002	0.002	0.000	0.000	0.000	0.000
351	A	362	ASP	-1	-0.789	-0.858	22.714	-0.132	-0.132	0.000	0.000	0.000	0.000
352	A	363	PRO	0	0.021	0.020	17.631	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	364	ILE	0	-0.012	-0.004	17.921	0.002	0.002	0.000	0.000	0.000	0.000
354	A	365	TRP	0	-0.009	-0.026	12.200	-0.032	-0.032	0.000	0.000	0.000	0.000
355	A	366	ASP	-1	-0.922	-0.969	14.720	-0.316	-0.316	0.000	0.000	0.000	0.000
356	A	367	ASN	0	0.017	-0.002	12.621	-0.036	-0.036	0.000	0.000	0.000	0.000
357	A	368	GLU	-1	-0.909	-0.959	16.975	-0.230	-0.230	0.000	0.000	0.000	0.000
358	A	369	TYR	0	-0.138	-0.085	14.445	0.017	0.017	0.000	0.000	0.000	0.000
359	A	370	ALA	0	0.031	0.021	19.138	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	371	VAL	0	-0.044	-0.024	15.947	0.001	0.001	0.000	0.000	0.000	0.000
361	A	372	CYS	0	-0.036	0.007	19.005	0.002	0.002	0.000	0.000	0.000	0.000
362	A	373	TYR	0	-0.014	-0.031	13.617	0.001	0.001	0.000	0.000	0.000	0.000
363	A	374	THR	0	-0.028	-0.028	20.109	0.006	0.006	0.000	0.000	0.000	0.000
364	A	375	ILE	0	0.026	0.012	19.822	0.000	0.000	0.000	0.000	0.000	0.000
365	A	376	PHE	0	0.009	0.009	24.091	0.001	0.001	0.000	0.000	0.000	0.000
366	A	377	ALA	0	0.048	0.014	26.381	0.002	0.002	0.000	0.000	0.000	0.000
367	A	378	GLY	0	0.062	0.036	28.358	0.000	0.000	0.000	0.000	0.000	0.000
368	A	379	MET	0	-0.066	-0.003	28.567	0.000	0.000	0.000	0.000	0.000	0.000
369	A	380	THR	0	0.065	0.011	32.637	0.002	0.002	0.000	0.000	0.000	0.000
370	A	381	MET	0	0.001	0.001	33.747	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	382	PRO	0	0.005	0.028	30.189	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	383	LYS	1	0.803	0.891	33.121	0.042	0.042	0.000	0.000	0.000	0.000
373	A	384	ARG	1	0.764	0.852	31.109	0.038	0.038	0.000	0.000	0.000	0.000
374	A	385	TYR	0	0.011	0.000	34.186	0.001	0.001	0.000	0.000	0.000	0.000
375	A	386	ILE	0	-0.029	-0.021	35.915	0.002	0.002	0.000	0.000	0.000	0.000
376	A	387	SER	0	-0.055	-0.060	35.678	0.002	0.002	0.000	0.000	0.000	0.000
377	A	388	LEU	0	0.038	0.027	32.888	0.001	0.001	0.000	0.000	0.000	0.000
378	A	389	ALA	0	0.056	0.023	36.373	0.002	0.002	0.000	0.000	0.000	0.000
379	A	390	ARG	1	0.877	0.942	39.670	0.026	0.026	0.000	0.000	0.000	0.000
380	A	391	GLU	-1	-0.782	-0.860	35.263	-0.034	-0.034	0.000	0.000	0.000	0.000
381	A	392	GLY	0	0.035	0.020	39.150	0.001	0.001	0.000	0.000	0.000	0.000
382	A	393	LYS	1	0.802	0.887	39.939	0.015	0.015	0.000	0.000	0.000	0.000
383	A	394	GLU	-1	-0.894	-0.954	42.281	-0.023	-0.023	0.000	0.000	0.000	0.000
384	A	395	LEU	0	-0.042	-0.012	37.280	0.000	0.000	0.000	0.000	0.000	0.000
385	A	396	ALA	0	0.061	0.028	41.749	0.001	0.001	0.000	0.000	0.000	0.000
386	A	397	GLU	-1	-0.855	-0.909	43.861	-0.012	-0.012	0.000	0.000	0.000	0.000
387	A	398	LYS	1	0.817	0.876	43.001	0.023	0.023	0.000	0.000	0.000	0.000
388	A	399	GLN	0	0.012	0.033	41.326	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	400	GLU	-1	-0.849	-0.894	45.160	0.001	0.001	0.000	0.000	0.000	0.000
390	A	401	GLN	0	-0.005	0.010	48.676	0.001	0.001	0.000	0.000	0.000	0.000
391	A	402	LEU	0	-0.019	-0.028	47.485	0.000	0.000	0.000	0.000	0.000	0.000
392	A	403	ARG	1	0.753	0.875	46.813	0.002	0.002	0.000	0.000	0.000	0.000
393	A	404	ALA	0	-0.045	-0.027	51.127	0.001	0.001	0.000	0.000	0.000	0.000

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