FMO DATABASE

FMODB ID: M9VVZ

Calculation Name: 4LE5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LE5

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

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	388
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6436728.298805
FMO2-HF: Nuclear repulsion	6285846.326974
FMO2-HF: Total energy	-150881.971831
FMO2-MP2: Total energy	-151317.796407

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.
-10.372	-7.101	8.971	-5.089	-7.153	-0.051

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 : -0.012 / q_NPA : -0.009

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	0.013	0.008	3.106	-0.827	1.463	0.058	-1.025	-1.323	0.002
4	A	4	PHE	0	-0.017	-0.003	4.936	0.475	0.519	-0.001	-0.005	-0.038	0.000
5	A	5	THR	0	-0.001	0.004	8.732	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.004	0.010	11.479	0.049	0.049	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.812	-0.887	15.219	-0.341	-0.341	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.000	-0.005	18.237	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.020	-0.010	21.642	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.006	-0.012	24.859	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.032	0.003	28.023	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.022	0.013	30.987	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.059	0.047	27.994	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.063	0.030	30.511	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.745	-0.883	29.507	-0.165	-0.165	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.729	0.862	28.461	0.181	0.181	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.016	0.002	31.968	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.008	0.004	35.174	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.767	-0.889	31.572	-0.158	-0.158	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.012	0.006	33.005	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.023	0.010	36.716	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.038	0.015	38.282	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.696	-0.816	36.240	-0.124	-0.124	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.038	-0.026	39.533	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.037	-0.015	42.098	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.007	0.001	40.586	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.765	-0.880	41.020	-0.097	-0.097	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.061	-0.028	43.989	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.013	-0.004	47.047	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.022	-0.010	43.682	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.888	0.957	47.410	0.067	0.067	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.058	-0.044	48.865	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.747	-0.854	51.112	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.937	0.992	48.894	0.065	0.065	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.092	-0.054	48.992	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.003	0.007	48.192	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.793	0.902	46.915	0.073	0.073	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.030	-0.024	43.751	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.058	0.023	42.182	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.002	0.010	42.387	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.799	-0.850	38.119	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.032	-0.019	39.016	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.021	-0.012	38.291	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.017	-0.009	36.490	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.045	0.009	37.633	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.019	0.030	39.089	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.010	-0.004	41.058	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.833	0.906	42.635	0.069	0.069	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.034	0.017	41.753	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.024	-0.013	42.660	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.016	0.014	42.757	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.010	-0.006	44.004	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.047	0.045	44.469	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.909	-0.973	45.389	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.010	-0.017	46.555	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.799	0.891	49.144	0.063	0.063	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.018	-0.012	50.807	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.060	-0.046	52.798	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.010	0.012	51.896	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.917	0.961	53.329	0.048	0.048	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.006	0.009	49.122	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.060	-0.078	53.631	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.893	0.949	50.943	0.060	0.060	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.040	0.018	52.610	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.777	-0.845	52.382	-0.057	-0.057	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.028	-0.004	47.517	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.884	-0.944	47.915	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.004	-0.019	48.386	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.002	0.019	44.356	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.007	-0.003	43.236	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.834	0.918	43.509	0.061	0.061	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.814	-0.900	44.510	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.029	-0.001	39.433	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.003	0.007	39.177	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.908	0.938	39.815	0.064	0.064	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.089	-0.049	40.045	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.006	0.013	34.631	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.018	-0.024	35.782	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.055	-0.039	33.686	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.847	-0.943	39.741	-0.071	-0.071	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.030	0.014	42.636	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.079	-0.039	43.322	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.012	-0.007	44.273	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.019	-0.009	40.064	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.010	0.005	34.625	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.005	-0.034	40.518	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.899	0.951	41.762	0.051	0.051	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.815	-0.876	42.549	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.041	-0.002	38.276	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.020	-0.027	37.245	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.024	0.019	38.589	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.000	-0.010	40.573	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.003	0.003	43.399	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.900	-0.951	45.555	-0.058	-0.058	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.892	-0.966	46.185	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.071	-0.015	43.270	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.837	-0.892	46.393	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.014	-0.006	46.340	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.073	-0.041	46.684	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.010	-0.016	47.417	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.033	-0.019	47.520	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.026	0.004	46.171	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.039	-0.013	49.019	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.751	-0.873	50.831	-0.062	-0.062	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.015	-0.010	48.412	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.015	0.002	50.064	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	GLY	0	-0.002	0.012	47.767	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.857	-0.922	48.588	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	120	THR	0	-0.037	-0.019	47.459	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	GLY	0	-0.005	-0.004	47.479	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	122	ALA	0	-0.008	-0.011	42.358	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	GLY	0	-0.004	-0.007	43.807	0.003	0.003	0.000	0.000	0.000	0.000
113	A	124	ASP	-1	-0.842	-0.919	41.051	-0.097	-0.097	0.000	0.000	0.000	0.000
114	A	125	GLN	0	-0.082	-0.049	40.050	0.002	0.002	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.009	0.006	36.819	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	127	ILE	0	-0.009	-0.010	30.804	0.005	0.005	0.000	0.000	0.000	0.000
117	A	128	MET	0	-0.038	-0.013	31.211	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	129	PHE	0	0.039	0.010	26.553	0.000	0.000	0.000	0.000	0.000	0.000
119	A	130	GLY	0	-0.002	0.001	27.000	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	PHE	0	0.010	0.001	18.322	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.024	0.021	22.857	0.011	0.011	0.000	0.000	0.000	0.000
122	A	133	SER	0	0.023	-0.003	16.847	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	134	CYS	0	-0.033	-0.005	18.388	0.004	0.004	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.843	-0.901	13.306	-0.738	-0.738	0.000	0.000	0.000	0.000
125	A	136	ALA	0	0.004	0.000	16.504	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.896	-0.952	18.888	-0.190	-0.190	0.000	0.000	0.000	0.000
127	A	138	GLU	-1	-0.756	-0.861	22.590	-0.179	-0.179	0.000	0.000	0.000	0.000
128	A	139	TYR	0	0.021	0.022	22.078	0.008	0.008	0.000	0.000	0.000	0.000
129	A	140	MET	0	0.016	0.041	20.689	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	141	PRO	0	0.008	-0.006	16.049	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	142	ALA	0	-0.013	-0.014	12.817	0.021	0.021	0.000	0.000	0.000	0.000
132	A	143	ALA	0	0.001	-0.008	12.187	0.060	0.060	0.000	0.000	0.000	0.000
133	A	144	ILE	0	0.021	0.005	14.137	0.054	0.054	0.000	0.000	0.000	0.000
134	A	145	SER	0	0.005	0.025	17.735	0.056	0.056	0.000	0.000	0.000	0.000
135	A	146	TYR	0	0.050	0.001	14.562	0.049	0.049	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.006	-0.002	16.834	0.034	0.034	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.860	0.939	18.420	0.262	0.262	0.000	0.000	0.000	0.000
138	A	149	MET	0	0.022	0.026	20.715	0.023	0.023	0.000	0.000	0.000	0.000
139	A	150	LEU	0	-0.019	-0.014	17.799	0.027	0.027	0.000	0.000	0.000	0.000
140	A	151	CYS	0	-0.039	-0.016	21.952	0.025	0.025	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.818	-0.910	23.879	-0.181	-0.181	0.000	0.000	0.000	0.000
142	A	153	ARG	1	0.754	0.864	24.984	0.148	0.148	0.000	0.000	0.000	0.000
143	A	154	VAL	0	-0.010	-0.013	24.093	0.014	0.014	0.000	0.000	0.000	0.000
144	A	155	TYR	0	-0.043	-0.037	27.111	0.011	0.011	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.003	0.004	29.523	0.011	0.011	0.000	0.000	0.000	0.000
146	A	157	TYR	0	-0.055	-0.055	30.148	0.008	0.008	0.000	0.000	0.000	0.000
147	A	158	ALA	0	0.005	-0.006	30.906	0.008	0.008	0.000	0.000	0.000	0.000
148	A	159	LYS	1	0.867	0.918	32.734	0.105	0.105	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.060	-0.013	35.010	0.006	0.006	0.000	0.000	0.000	0.000
150	A	161	ASN	0	-0.065	-0.031	34.500	0.011	0.011	0.000	0.000	0.000	0.000
151	A	162	PRO	0	0.073	0.046	35.829	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	HIS	0	-0.018	-0.004	37.540	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	GLU	-1	-0.891	-0.933	33.983	-0.071	-0.071	0.000	0.000	0.000	0.000
154	A	165	LEU	0	-0.026	-0.031	29.251	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	GLY	0	0.047	0.032	32.695	0.003	0.003	0.000	0.000	0.000	0.000
156	A	167	VAL	0	0.014	-0.007	31.553	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.829	-0.891	29.602	-0.154	-0.154	0.000	0.000	0.000	0.000
158	A	169	ILE	0	-0.032	-0.022	24.622	0.000	0.000	0.000	0.000	0.000	0.000
159	A	170	LYS	1	0.860	0.913	20.311	0.282	0.282	0.000	0.000	0.000	0.000
160	A	171	THR	0	-0.043	-0.028	19.206	0.006	0.006	0.000	0.000	0.000	0.000
161	A	172	GLN	0	-0.037	-0.042	15.366	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.002	0.012	12.574	0.029	0.029	0.000	0.000	0.000	0.000
163	A	174	THR	0	-0.026	-0.022	7.018	0.007	0.007	0.000	0.000	0.000	0.000
164	A	175	ILE	0	-0.001	-0.002	8.234	0.125	0.125	0.000	0.000	0.000	0.000
165	A	176	ASP	-1	-0.797	-0.908	2.163	-13.588	-13.271	5.145	-2.665	-2.798	-0.036
166	A	177	TYR	0	-0.001	-0.014	4.435	0.919	1.084	-0.001	-0.016	-0.147	0.000
167	A	178	GLY	0	-0.002	0.011	2.190	1.076	1.465	1.607	-0.971	-1.025	-0.003
168	A	179	THR	0	-0.023	-0.038	2.506	0.551	0.562	2.164	-0.402	-1.773	-0.014
169	A	180	LYS	1	0.952	0.993	5.150	0.677	0.732	-0.001	-0.005	-0.049	0.000
170	A	181	ALA	0	0.079	0.041	8.398	0.046	0.046	0.000	0.000	0.000	0.000
171	A	182	ASN	0	-0.033	-0.016	7.361	0.298	0.298	0.000	0.000	0.000	0.000
172	A	183	PHE	0	0.006	0.008	8.890	0.054	0.054	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.867	-0.944	10.520	-0.386	-0.386	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.032	-0.019	12.786	0.119	0.119	0.000	0.000	0.000	0.000
175	A	186	CYS	0	-0.021	0.015	13.713	0.068	0.068	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.927	0.965	11.046	0.322	0.322	0.000	0.000	0.000	0.000
177	A	188	PRO	0	0.017	0.015	8.826	-0.172	-0.172	0.000	0.000	0.000	0.000
178	A	189	GLN	0	-0.048	-0.042	6.167	0.321	0.321	0.000	0.000	0.000	0.000
179	A	190	SER	0	0.002	0.002	6.092	0.308	0.308	0.000	0.000	0.000	0.000
180	A	191	ILE	0	0.037	0.017	8.155	-0.335	-0.335	0.000	0.000	0.000	0.000
181	A	192	HIS	0	0.019	0.025	5.054	-0.157	-0.157	0.000	0.000	0.000	0.000
182	A	193	THR	0	-0.021	-0.032	7.778	0.303	0.303	0.000	0.000	0.000	0.000
183	A	194	ILE	0	0.006	0.021	10.694	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	195	VAL	0	-0.013	-0.007	14.307	0.052	0.052	0.000	0.000	0.000	0.000
185	A	196	VAL	0	0.030	0.021	16.922	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	197	SER	0	-0.065	-0.045	20.672	0.015	0.015	0.000	0.000	0.000	0.000
187	A	198	ALA	0	0.048	0.030	23.664	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	199	PRO	0	-0.005	0.043	27.361	0.006	0.006	0.000	0.000	0.000	0.000
189	A	200	CYS	0	-0.020	-0.029	30.737	0.000	0.000	0.000	0.000	0.000	0.000
190	A	201	VAL	0	0.054	0.039	33.051	0.002	0.002	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.850	-0.941	36.226	-0.057	-0.057	0.000	0.000	0.000	0.000
192	A	203	SER	0	-0.013	-0.002	38.157	0.001	0.001	0.000	0.000	0.000	0.000
193	A	204	MET	0	-0.019	0.021	32.849	0.001	0.001	0.000	0.000	0.000	0.000
194	A	205	LYS	1	0.829	0.885	33.856	0.041	0.041	0.000	0.000	0.000	0.000
195	A	206	ILE	0	0.005	-0.007	26.672	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	207	GLU	-1	-0.799	-0.907	28.421	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	208	ASP	-1	-0.820	-0.891	29.267	-0.050	-0.050	0.000	0.000	0.000	0.000
198	A	209	LEU	0	0.041	0.022	26.825	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	210	ARG	1	0.835	0.898	23.694	0.085	0.085	0.000	0.000	0.000	0.000
200	A	211	SER	0	0.013	0.009	25.549	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	212	LEU	0	-0.037	0.001	27.711	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	213	VAL	0	0.074	0.017	23.111	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	214	MET	0	0.001	-0.001	19.748	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.867	0.921	23.566	0.066	0.066	0.000	0.000	0.000	0.000
205	A	216	LEU	0	-0.001	0.014	25.511	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	217	ILE	0	0.000	0.002	18.882	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.041	-0.029	20.558	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	219	ASP	-1	-0.864	-0.901	22.526	-0.096	-0.096	0.000	0.000	0.000	0.000
209	A	220	SER	0	-0.009	0.009	21.446	0.003	0.003	0.000	0.000	0.000	0.000
210	A	221	ASN	0	-0.007	-0.014	22.407	0.010	0.010	0.000	0.000	0.000	0.000
211	A	222	LEU	0	-0.011	-0.006	16.706	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	223	PRO	0	0.010	0.017	15.534	0.030	0.030	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.987	0.981	15.989	0.091	0.091	0.000	0.000	0.000	0.000
214	A	225	GLU	-1	-0.923	-0.965	15.307	-0.141	-0.141	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.059	-0.018	10.585	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	227	PHE	0	-0.008	-0.010	11.752	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	228	ASP	-1	-0.727	-0.859	13.628	0.031	0.031	0.000	0.000	0.000	0.000
218	A	229	PRO	0	0.026	0.012	14.508	0.002	0.002	0.000	0.000	0.000	0.000
219	A	230	ASN	0	-0.096	-0.055	16.435	0.020	0.020	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.814	0.903	10.932	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	232	THR	0	-0.019	0.005	11.236	0.018	0.018	0.000	0.000	0.000	0.000
222	A	233	ARG	1	0.939	0.971	9.511	0.218	0.218	0.000	0.000	0.000	0.000
223	A	234	ILE	0	0.026	0.013	13.075	-0.065	-0.065	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.051	-0.024	14.401	0.038	0.038	0.000	0.000	0.000	0.000
225	A	236	ILE	0	0.043	0.017	17.748	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	237	ASN	0	-0.002	-0.003	21.331	0.010	0.010	0.000	0.000	0.000	0.000
227	A	238	PRO	0	-0.004	0.007	18.991	0.018	0.018	0.000	0.000	0.000	0.000
228	A	239	THR	0	0.000	-0.001	21.343	0.011	0.011	0.000	0.000	0.000	0.000
229	A	240	GLY	0	0.002	0.016	24.519	0.012	0.012	0.000	0.000	0.000	0.000
230	A	241	LYS	1	0.820	0.897	26.857	0.053	0.053	0.000	0.000	0.000	0.000
231	A	242	TYR	0	-0.010	0.004	26.336	0.000	0.000	0.000	0.000	0.000	0.000
232	A	243	VAL	0	0.021	0.014	31.261	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	244	ASN	0	-0.011	0.001	34.397	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	HIS	0	-0.049	-0.022	32.148	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	246	SER	0	0.050	0.025	32.850	0.009	0.009	0.000	0.000	0.000	0.000
236	A	247	SER	0	0.027	0.001	34.558	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.107	-0.022	36.254	0.002	0.002	0.000	0.000	0.000	0.000
238	A	249	HIS	0	-0.055	-0.054	34.701	0.003	0.003	0.000	0.000	0.000	0.000
239	A	250	ASP	-1	-0.910	-0.939	30.283	-0.145	-0.145	0.000	0.000	0.000	0.000
240	A	251	SER	0	-0.063	-0.024	33.593	0.003	0.003	0.000	0.000	0.000	0.000
241	A	252	GLY	0	0.006	-0.011	32.964	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.084	-0.053	33.462	0.009	0.009	0.000	0.000	0.000	0.000
243	A	254	THR	0	0.057	-0.001	33.448	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	255	GLY	0	-0.004	-0.003	32.162	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	256	ARG	1	0.877	0.954	29.806	0.153	0.153	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.867	0.905	25.449	0.199	0.199	0.000	0.000	0.000	0.000
247	A	258	LEU	0	0.010	0.031	25.811	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	259	ILE	0	0.008	0.035	20.046	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	260	VAL	0	-0.003	0.001	21.546	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	261	ASP	-1	-0.818	-0.892	23.002	-0.199	-0.199	0.000	0.000	0.000	0.000
251	A	262	SER	0	-0.023	-0.033	24.036	0.007	0.007	0.000	0.000	0.000	0.000
252	A	263	PHE	0	0.065	0.017	20.444	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	264	GLY	0	0.012	-0.004	18.084	-0.053	-0.053	0.000	0.000	0.000	0.000
254	A	265	GLY	0	0.009	0.008	16.428	-0.059	-0.059	0.000	0.000	0.000	0.000
255	A	266	TYR	0	-0.062	-0.042	12.162	-0.032	-0.032	0.000	0.000	0.000	0.000
256	A	267	SER	0	-0.014	-0.009	17.018	0.023	0.023	0.000	0.000	0.000	0.000
257	A	268	PRO	0	-0.008	0.019	20.548	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	269	ILE	0	0.025	0.006	23.234	0.006	0.006	0.000	0.000	0.000	0.000
259	A	270	GLY	0	0.020	0.004	26.176	0.004	0.004	0.000	0.000	0.000	0.000
260	A	271	GLY	0	-0.038	-0.002	28.792	0.010	0.010	0.000	0.000	0.000	0.000
261	A	272	GLY	0	0.020	0.014	30.166	0.005	0.005	0.000	0.000	0.000	0.000
262	A	273	ALA	0	-0.037	-0.015	31.472	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	274	GLN	0	-0.042	-0.036	30.741	0.003	0.003	0.000	0.000	0.000	0.000
264	A	275	SER	0	-0.020	-0.040	33.806	0.005	0.005	0.000	0.000	0.000	0.000
265	A	276	SER	0	-0.028	-0.037	35.654	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	277	LYS	1	0.833	0.922	36.159	0.137	0.137	0.000	0.000	0.000	0.000
267	A	278	ASP	-1	-0.698	-0.804	39.873	-0.092	-0.092	0.000	0.000	0.000	0.000
268	A	279	TYR	0	0.014	-0.017	40.565	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	280	THR	0	-0.088	-0.073	41.451	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	281	LYS	1	0.839	0.930	39.450	0.091	0.091	0.000	0.000	0.000	0.000
271	A	282	VAL	0	0.074	0.029	37.933	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	283	ASP	-1	-0.796	-0.899	34.720	-0.143	-0.143	0.000	0.000	0.000	0.000
273	A	284	ARG	1	0.699	0.828	33.671	0.120	0.120	0.000	0.000	0.000	0.000
274	A	285	SER	0	0.027	-0.003	34.900	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	286	GLY	0	0.029	0.013	35.212	0.000	0.000	0.000	0.000	0.000	0.000
276	A	287	LEU	0	-0.003	0.007	28.127	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	288	TYR	0	0.006	0.003	31.183	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.030	0.008	33.004	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	290	GLY	0	0.038	0.020	30.936	0.001	0.001	0.000	0.000	0.000	0.000
280	A	291	ARG	1	0.713	0.792	24.017	0.225	0.225	0.000	0.000	0.000	0.000
281	A	292	TRP	0	-0.004	0.007	28.929	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	293	LEU	0	-0.006	0.001	31.238	0.003	0.003	0.000	0.000	0.000	0.000
283	A	294	ALA	0	0.028	0.018	25.885	0.002	0.002	0.000	0.000	0.000	0.000
284	A	295	LYS	1	0.735	0.837	26.725	0.172	0.172	0.000	0.000	0.000	0.000
285	A	296	ASN	0	-0.045	-0.047	27.762	0.012	0.012	0.000	0.000	0.000	0.000
286	A	297	ILE	0	0.001	0.003	27.069	0.009	0.009	0.000	0.000	0.000	0.000
287	A	298	VAL	0	-0.040	-0.011	22.796	0.006	0.006	0.000	0.000	0.000	0.000
288	A	299	ALA	0	-0.008	0.003	25.917	0.007	0.007	0.000	0.000	0.000	0.000
289	A	300	ALA	0	-0.080	-0.044	27.982	0.012	0.012	0.000	0.000	0.000	0.000
290	A	301	GLY	0	-0.005	0.000	26.254	0.012	0.012	0.000	0.000	0.000	0.000
291	A	302	LEU	0	-0.028	0.002	26.515	0.005	0.005	0.000	0.000	0.000	0.000
292	A	303	ALA	0	0.038	0.021	23.215	0.005	0.005	0.000	0.000	0.000	0.000
293	A	304	LYS	1	0.845	0.919	16.979	0.224	0.224	0.000	0.000	0.000	0.000
294	A	305	LYS	1	0.852	0.899	14.267	0.591	0.591	0.000	0.000	0.000	0.000
295	A	306	CYS	0	-0.037	-0.013	21.010	0.022	0.022	0.000	0.000	0.000	0.000
296	A	307	ILE	0	0.000	0.008	21.141	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	308	VAL	0	0.009	-0.004	24.847	0.018	0.018	0.000	0.000	0.000	0.000
298	A	309	GLN	0	-0.039	-0.010	28.678	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	310	LEU	0	-0.014	-0.012	30.654	0.013	0.013	0.000	0.000	0.000	0.000
300	A	311	SER	0	0.018	0.014	33.806	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	312	TYR	0	-0.017	-0.020	36.453	0.004	0.004	0.000	0.000	0.000	0.000
302	A	313	ALA	0	0.030	0.002	40.000	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	314	ILE	0	0.042	0.038	42.935	0.002	0.002	0.000	0.000	0.000	0.000
304	A	315	GLY	0	-0.021	-0.005	45.319	0.003	0.003	0.000	0.000	0.000	0.000
305	A	316	VAL	0	-0.065	-0.033	45.030	0.004	0.004	0.000	0.000	0.000	0.000
306	A	317	ALA	0	0.009	0.020	45.152	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	318	LYS	1	0.951	0.970	43.912	0.068	0.068	0.000	0.000	0.000	0.000
308	A	319	PRO	0	0.036	0.019	38.838	0.001	0.001	0.000	0.000	0.000	0.000
309	A	320	THR	0	-0.059	-0.034	39.708	0.002	0.002	0.000	0.000	0.000	0.000
310	A	321	SER	0	-0.040	-0.030	35.628	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	322	VAL	0	0.027	-0.005	35.012	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	323	SER	0	-0.004	0.008	30.602	0.009	0.009	0.000	0.000	0.000	0.000
313	A	324	VAL	0	-0.044	-0.022	28.644	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	325	ASP	-1	-0.817	-0.901	23.474	-0.255	-0.255	0.000	0.000	0.000	0.000
315	A	326	CYS	0	-0.041	-0.028	23.626	-0.021	-0.021	0.000	0.000	0.000	0.000
316	A	327	MET	0	-0.059	-0.011	18.805	-0.046	-0.046	0.000	0.000	0.000	0.000
317	A	328	GLY	0	0.005	0.012	19.368	-0.015	-0.015	0.000	0.000	0.000	0.000
318	A	329	THR	0	-0.103	-0.067	18.040	0.019	0.019	0.000	0.000	0.000	0.000
319	A	330	ASN	0	-0.044	-0.047	20.745	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	331	THR	0	-0.052	-0.046	23.827	0.011	0.011	0.000	0.000	0.000	0.000
321	A	332	SER	0	-0.069	-0.044	25.891	0.015	0.015	0.000	0.000	0.000	0.000
322	A	333	VAL	0	-0.022	0.009	29.484	0.003	0.003	0.000	0.000	0.000	0.000
323	A	334	ASN	0	0.014	-0.021	28.924	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	335	ASP	-1	-0.666	-0.828	26.283	-0.169	-0.169	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.865	-0.892	29.822	-0.100	-0.100	0.000	0.000	0.000	0.000
326	A	337	VAL	0	0.003	-0.010	33.298	0.002	0.002	0.000	0.000	0.000	0.000
327	A	338	LEU	0	-0.010	0.001	29.181	0.003	0.003	0.000	0.000	0.000	0.000
328	A	339	SER	0	0.011	-0.012	32.164	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	340	ASP	-1	-0.866	-0.917	34.237	-0.073	-0.073	0.000	0.000	0.000	0.000
330	A	341	PHE	0	-0.014	-0.002	35.851	0.003	0.003	0.000	0.000	0.000	0.000
331	A	342	VAL	0	0.006	-0.009	33.314	0.003	0.003	0.000	0.000	0.000	0.000
332	A	343	MET	0	-0.033	-0.021	36.732	0.002	0.002	0.000	0.000	0.000	0.000
333	A	344	GLN	0	-0.100	-0.059	39.551	0.007	0.007	0.000	0.000	0.000	0.000
334	A	345	ASN	0	-0.104	-0.046	39.171	0.006	0.006	0.000	0.000	0.000	0.000
335	A	346	PHE	0	-0.032	-0.015	36.353	0.000	0.000	0.000	0.000	0.000	0.000
336	A	347	SER	0	-0.003	0.000	40.419	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	348	LEU	0	0.026	0.008	36.519	0.000	0.000	0.000	0.000	0.000	0.000
338	A	349	THR	0	0.040	0.020	40.528	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	350	PRO	0	0.035	0.014	42.341	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	351	ASN	0	-0.031	-0.027	43.386	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	352	TRP	0	0.043	0.025	38.575	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	353	ILE	0	-0.012	-0.010	38.086	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	354	ARG	1	0.781	0.868	40.836	0.073	0.073	0.000	0.000	0.000	0.000
344	A	355	ASP	-1	-0.817	-0.889	43.182	-0.074	-0.074	0.000	0.000	0.000	0.000
345	A	356	LYS	1	0.771	0.902	37.690	0.104	0.104	0.000	0.000	0.000	0.000
346	A	357	PHE	0	-0.038	-0.027	35.921	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	358	HIS	0	0.064	0.038	40.360	0.000	0.000	0.000	0.000	0.000	0.000
348	A	359	LEU	0	0.026	0.024	38.218	0.001	0.001	0.000	0.000	0.000	0.000
349	A	360	ASP	-1	-0.793	-0.866	42.050	-0.077	-0.077	0.000	0.000	0.000	0.000
350	A	361	LYS	1	0.759	0.857	44.742	0.079	0.079	0.000	0.000	0.000	0.000
351	A	362	PRO	0	0.018	0.037	42.311	0.000	0.000	0.000	0.000	0.000	0.000
352	A	363	SER	0	0.000	-0.010	42.952	0.004	0.004	0.000	0.000	0.000	0.000
353	A	364	LYS	1	0.944	0.984	39.500	0.086	0.086	0.000	0.000	0.000	0.000
354	A	365	GLU	-1	-0.908	-0.967	41.352	-0.078	-0.078	0.000	0.000	0.000	0.000
355	A	366	THR	0	-0.086	-0.046	40.439	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	367	PHE	0	0.013	0.004	37.369	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	368	LEU	0	-0.004	0.002	38.328	0.006	0.006	0.000	0.000	0.000	0.000
358	A	369	TYR	0	-0.007	-0.040	37.508	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	370	ALA	0	0.022	0.005	36.430	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	371	ASP	-1	-0.892	-0.940	35.644	-0.127	-0.127	0.000	0.000	0.000	0.000
361	A	372	VAL	0	-0.011	-0.009	32.522	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	373	ALA	0	-0.047	-0.016	31.770	-0.012	-0.012	0.000	0.000	0.000	0.000
363	A	374	ALA	0	-0.006	-0.003	31.497	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	375	ARG	1	0.750	0.840	29.363	0.129	0.129	0.000	0.000	0.000	0.000
365	A	376	GLY	0	0.008	0.028	27.365	-0.017	-0.017	0.000	0.000	0.000	0.000
366	A	377	GLN	0	0.029	-0.001	28.350	0.021	0.021	0.000	0.000	0.000	0.000
367	A	378	VAL	0	-0.025	-0.012	25.303	0.009	0.009	0.000	0.000	0.000	0.000
368	A	379	GLY	0	-0.008	-0.017	25.563	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	380	GLN	0	0.001	0.020	26.405	0.011	0.011	0.000	0.000	0.000	0.000
370	A	381	LYS	1	0.822	0.888	29.286	0.150	0.150	0.000	0.000	0.000	0.000
371	A	382	ASP	-1	-0.829	-0.892	30.783	-0.129	-0.129	0.000	0.000	0.000	0.000
372	A	383	TYR	0	0.017	0.000	30.566	0.010	0.010	0.000	0.000	0.000	0.000
373	A	384	PRO	0	0.032	0.016	34.570	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	385	TRP	0	-0.048	-0.029	31.563	0.008	0.008	0.000	0.000	0.000	0.000
375	A	386	GLU	-1	-0.737	-0.826	28.377	-0.212	-0.212	0.000	0.000	0.000	0.000
376	A	387	LYN	0	0.043	0.050	31.464	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	388	LEU	0	-0.002	-0.016	29.671	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	389	ASP	-1	-0.818	-0.899	33.745	-0.096	-0.096	0.000	0.000	0.000	0.000
379	A	390	ALA	0	0.066	0.038	35.635	0.006	0.006	0.000	0.000	0.000	0.000
380	A	391	LEU	0	-0.001	0.020	31.566	0.002	0.002	0.000	0.000	0.000	0.000
381	A	392	GLU	-1	-0.800	-0.903	34.609	-0.078	-0.078	0.000	0.000	0.000	0.000
382	A	393	GLN	0	-0.106	-0.059	37.343	0.005	0.005	0.000	0.000	0.000	0.000
383	A	394	PHE	0	0.102	0.035	32.554	0.004	0.004	0.000	0.000	0.000	0.000
384	A	395	LYS	1	0.886	0.926	33.264	0.086	0.086	0.000	0.000	0.000	0.000
385	A	396	LYS	1	0.816	0.926	34.528	0.073	0.073	0.000	0.000	0.000	0.000
386	A	397	LEU	0	-0.004	-0.005	33.486	0.006	0.006	0.000	0.000	0.000	0.000
387	A	398	LEU	0	0.028	0.025	29.121	0.000	0.000	0.000	0.000	0.000	0.000
388	A	399	LYS	1	0.924	0.988	32.411	0.055	0.055	0.000	0.000	0.000	0.000

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