FMO DATABASE

FMODB ID: KG4Z3

Calculation Name: 1FC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FC7

Chain ID: A

ChEMBL ID:

UniProt ID: O04073

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	385
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5744466.512398
FMO2-HF: Nuclear repulsion	5604205.303813
FMO2-HF: Total energy	-140261.208585
FMO2-MP2: Total energy	-140678.177572

3D Structure Molmil

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:78:VAL)

Summations of interaction energy for fragment #1(A:78:VAL)

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.
-8.588	-0.835	5.607	-5.168	-8.192	-0.014

Interaction energy analysis for fragmet #1(A:78:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.020

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	80	SER	0	0.057	0.009	2.989	-3.967	0.365	0.145	-2.365	-2.112	0.004
4	A	81	GLU	-1	-0.745	-0.811	5.705	-0.485	-0.485	0.000	0.000	0.000	0.000
5	A	82	GLN	0	0.035	0.015	2.385	-2.243	-1.029	4.241	-2.148	-3.306	-0.017
6	A	83	LEU	0	-0.013	-0.017	2.361	-0.770	0.764	1.161	-0.500	-2.195	-0.001
7	A	84	LEU	0	0.017	0.033	4.065	0.226	0.336	0.003	-0.031	-0.083	0.000
8	A	85	PHE	0	-0.001	-0.009	6.652	0.209	0.209	0.000	0.000	0.000	0.000
9	A	86	LEU	0	-0.017	-0.021	3.154	-0.217	0.113	0.051	-0.079	-0.302	0.000
10	A	87	GLU	-1	-0.852	-0.887	7.192	-0.411	-0.411	0.000	0.000	0.000	0.000
11	A	88	ALA	0	0.045	0.028	9.924	0.047	0.047	0.000	0.000	0.000	0.000
12	A	89	TRP	0	0.007	-0.008	9.343	0.072	0.072	0.000	0.000	0.000	0.000
13	A	90	ARG	1	0.937	0.964	6.824	0.038	0.038	0.000	0.000	0.000	0.000
14	A	91	ALA	0	0.006	0.006	11.956	0.010	0.010	0.000	0.000	0.000	0.000
15	A	92	VAL	0	0.043	0.019	14.901	0.004	0.004	0.000	0.000	0.000	0.000
16	A	93	ASP	-1	-0.949	-0.970	13.732	0.194	0.194	0.000	0.000	0.000	0.000
17	A	94	ARG	1	0.939	0.953	13.875	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	95	ALA	0	-0.001	-0.002	17.364	0.001	0.001	0.000	0.000	0.000	0.000
19	A	96	TYR	0	-0.010	0.010	19.565	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	97	VAL	0	0.030	0.016	21.365	0.008	0.008	0.000	0.000	0.000	0.000
21	A	98	ASP	-1	-0.765	-0.859	23.868	0.080	0.080	0.000	0.000	0.000	0.000
22	A	99	LYS	1	0.800	0.897	19.181	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	100	SER	0	-0.075	-0.056	22.117	0.016	0.016	0.000	0.000	0.000	0.000
24	A	101	PHE	0	-0.084	-0.063	18.149	0.014	0.014	0.000	0.000	0.000	0.000
25	A	102	ASN	0	-0.032	-0.023	21.648	0.004	0.004	0.000	0.000	0.000	0.000
26	A	103	GLY	0	0.016	0.021	24.123	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	104	GLN	0	-0.029	0.003	19.262	0.029	0.029	0.000	0.000	0.000	0.000
28	A	105	SER	0	-0.035	-0.030	17.760	0.010	0.010	0.000	0.000	0.000	0.000
29	A	106	TRP	0	0.071	0.028	14.295	0.046	0.046	0.000	0.000	0.000	0.000
30	A	107	PHE	0	0.052	0.017	9.750	0.020	0.020	0.000	0.000	0.000	0.000
31	A	108	LYS	1	0.961	0.967	11.908	-0.285	-0.285	0.000	0.000	0.000	0.000
32	A	109	LEU	0	0.050	0.055	12.813	0.064	0.064	0.000	0.000	0.000	0.000
33	A	110	ARG	1	0.899	0.960	6.687	-0.781	-0.781	0.000	0.000	0.000	0.000
34	A	111	GLU	-1	-0.835	-0.895	7.797	1.426	1.426	0.000	0.000	0.000	0.000
35	A	112	THR	0	-0.049	-0.040	9.375	0.064	0.064	0.000	0.000	0.000	0.000
36	A	113	TYR	0	0.048	0.007	10.149	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	114	LEU	0	-0.031	-0.006	3.539	-0.248	-0.015	0.006	-0.045	-0.194	0.000
38	A	115	LYS	1	0.803	0.896	6.706	-1.554	-1.554	0.000	0.000	0.000	0.000
39	A	116	LYS	1	0.872	0.919	9.400	-0.420	-0.420	0.000	0.000	0.000	0.000
40	A	117	GLU	-1	-0.820	-0.878	10.512	0.035	0.035	0.000	0.000	0.000	0.000
41	A	118	PRO	0	-0.018	0.011	9.889	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	119	MET	0	-0.010	-0.024	7.496	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	120	ASP	-1	-0.867	-0.913	8.609	-0.553	-0.553	0.000	0.000	0.000	0.000
44	A	121	ARG	1	0.899	0.936	10.943	0.163	0.163	0.000	0.000	0.000	0.000
45	A	122	ARG	1	0.854	0.894	10.799	0.725	0.725	0.000	0.000	0.000	0.000
46	A	123	ALA	0	0.024	0.001	13.343	0.036	0.036	0.000	0.000	0.000	0.000
47	A	124	GLN	0	-0.024	0.000	13.247	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	125	THR	0	0.027	-0.022	9.017	0.075	0.075	0.000	0.000	0.000	0.000
49	A	126	TYR	0	-0.053	-0.063	11.590	0.072	0.072	0.000	0.000	0.000	0.000
50	A	127	ASP	-1	-0.822	-0.894	14.678	-0.101	-0.101	0.000	0.000	0.000	0.000
51	A	128	ALA	0	-0.008	0.000	11.388	0.045	0.045	0.000	0.000	0.000	0.000
52	A	129	ILE	0	-0.011	-0.024	11.048	0.053	0.053	0.000	0.000	0.000	0.000
53	A	130	ARG	1	0.792	0.870	13.867	0.169	0.169	0.000	0.000	0.000	0.000
54	A	131	LYS	1	0.780	0.894	15.615	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	132	LEU	0	0.002	-0.001	11.975	0.023	0.023	0.000	0.000	0.000	0.000
56	A	133	LEU	0	-0.035	-0.017	15.599	0.013	0.013	0.000	0.000	0.000	0.000
57	A	134	ALA	0	-0.027	-0.015	18.287	0.007	0.007	0.000	0.000	0.000	0.000
58	A	135	VAL	0	-0.024	-0.005	18.123	0.006	0.006	0.000	0.000	0.000	0.000
59	A	136	LEU	0	-0.049	-0.019	19.190	0.007	0.007	0.000	0.000	0.000	0.000
60	A	137	ASP	-1	-0.913	-0.935	22.450	0.046	0.046	0.000	0.000	0.000	0.000
61	A	138	ASP	-1	-0.707	-0.826	24.330	0.003	0.003	0.000	0.000	0.000	0.000
62	A	139	PRO	0	-0.052	-0.019	24.868	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	140	PHE	0	-0.014	-0.007	26.831	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	141	THR	0	-0.023	-0.019	20.650	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	142	ARG	1	0.778	0.888	21.421	0.035	0.035	0.000	0.000	0.000	0.000
66	A	143	PHE	0	0.020	-0.001	15.214	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	144	LEU	0	-0.028	0.001	18.871	0.005	0.005	0.000	0.000	0.000	0.000
68	A	145	GLU	-1	-0.755	-0.863	18.241	-0.210	-0.210	0.000	0.000	0.000	0.000
69	A	146	PRO	0	0.069	0.033	17.670	0.025	0.025	0.000	0.000	0.000	0.000
70	A	147	SER	0	-0.043	-0.018	20.335	0.021	0.021	0.000	0.000	0.000	0.000
71	A	148	ARG	1	0.883	0.923	23.160	0.127	0.127	0.000	0.000	0.000	0.000
72	A	149	LEU	0	0.040	0.036	20.019	0.016	0.016	0.000	0.000	0.000	0.000
73	A	150	ALA	0	-0.035	-0.030	23.417	0.011	0.011	0.000	0.000	0.000	0.000
74	A	151	ALA	0	-0.062	-0.046	25.506	0.010	0.010	0.000	0.000	0.000	0.000
75	A	152	LEU	0	0.023	0.019	25.450	0.008	0.008	0.000	0.000	0.000	0.000
76	A	153	ARG	1	0.785	0.859	21.940	0.141	0.141	0.000	0.000	0.000	0.000
77	A	154	ARG	1	0.906	0.960	28.076	0.128	0.128	0.000	0.000	0.000	0.000
78	A	155	GLY	0	0.053	0.037	31.260	0.006	0.006	0.000	0.000	0.000	0.000
79	A	156	THR	0	-0.033	-0.015	33.038	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	157	ALA	0	-0.023	0.007	36.281	0.004	0.004	0.000	0.000	0.000	0.000
81	A	158	GLY	0	-0.011	-0.022	37.341	0.004	0.004	0.000	0.000	0.000	0.000
82	A	159	SER	0	-0.073	-0.021	37.535	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	160	VAL	0	0.018	0.001	34.142	0.001	0.001	0.000	0.000	0.000	0.000
84	A	161	THR	0	-0.042	-0.020	37.524	0.004	0.004	0.000	0.000	0.000	0.000
85	A	162	GLY	0	0.092	0.030	38.978	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	163	VAL	0	0.039	0.014	40.236	0.001	0.001	0.000	0.000	0.000	0.000
87	A	164	GLY	0	-0.017	-0.002	42.100	0.003	0.003	0.000	0.000	0.000	0.000
88	A	165	LEU	0	-0.002	0.003	40.411	0.003	0.003	0.000	0.000	0.000	0.000
89	A	166	GLU	-1	-0.893	-0.933	37.447	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	167	ILE	0	-0.003	0.001	33.747	0.003	0.003	0.000	0.000	0.000	0.000
91	A	168	THR	0	-0.013	-0.014	34.317	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	169	TYR	0	-0.043	-0.034	29.468	0.000	0.000	0.000	0.000	0.000	0.000
93	A	170	ASP	-1	-0.799	-0.916	34.844	0.002	0.002	0.000	0.000	0.000	0.000
94	A	171	GLY	0	0.028	0.024	36.567	0.002	0.002	0.000	0.000	0.000	0.000
95	A	172	GLY	0	-0.031	-0.008	38.127	0.003	0.003	0.000	0.000	0.000	0.000
96	A	173	SER	0	-0.100	-0.053	32.341	0.001	0.001	0.000	0.000	0.000	0.000
97	A	174	GLY	0	0.106	0.070	35.077	0.004	0.004	0.000	0.000	0.000	0.000
98	A	175	LYS	1	0.902	0.938	27.309	0.002	0.002	0.000	0.000	0.000	0.000
99	A	176	ASP	-1	-0.787	-0.864	33.205	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	177	VAL	0	0.024	0.011	33.774	0.001	0.001	0.000	0.000	0.000	0.000
101	A	178	VAL	0	0.006	-0.006	36.452	0.000	0.000	0.000	0.000	0.000	0.000
102	A	179	VAL	0	0.004	0.014	38.745	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	180	LEU	0	-0.043	-0.018	37.625	0.003	0.003	0.000	0.000	0.000	0.000
104	A	181	THR	0	0.034	-0.020	40.518	0.003	0.003	0.000	0.000	0.000	0.000
105	A	182	PRO	0	-0.044	0.011	42.442	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	183	ALA	0	-0.009	-0.005	43.394	0.001	0.001	0.000	0.000	0.000	0.000
107	A	184	PRO	0	0.055	0.015	45.263	0.000	0.000	0.000	0.000	0.000	0.000
108	A	185	GLY	0	-0.024	-0.014	48.820	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	186	GLY	0	-0.010	-0.007	46.693	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	187	PRO	0	-0.009	-0.018	45.559	0.002	0.002	0.000	0.000	0.000	0.000
111	A	188	ALA	0	0.064	0.024	44.928	0.002	0.002	0.000	0.000	0.000	0.000
112	A	189	GLU	-1	-0.860	-0.919	47.009	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	190	LYS	1	0.859	0.933	49.182	0.031	0.031	0.000	0.000	0.000	0.000
114	A	191	ALA	0	-0.062	-0.017	49.571	0.001	0.001	0.000	0.000	0.000	0.000
115	A	192	GLY	0	-0.017	-0.008	51.505	0.001	0.001	0.000	0.000	0.000	0.000
116	A	193	ALA	0	-0.034	-0.007	46.460	0.001	0.001	0.000	0.000	0.000	0.000
117	A	194	ARG	1	0.813	0.856	47.942	0.012	0.012	0.000	0.000	0.000	0.000
118	A	195	ALA	0	0.023	0.014	44.710	0.000	0.000	0.000	0.000	0.000	0.000
119	A	196	GLY	0	-0.046	-0.038	43.715	0.002	0.002	0.000	0.000	0.000	0.000
120	A	197	ASP	-1	-0.871	-0.926	44.670	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	198	VAL	0	-0.009	-0.015	40.644	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	199	ILE	0	0.002	-0.001	38.551	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	200	VAL	0	-0.032	-0.021	39.617	0.001	0.001	0.000	0.000	0.000	0.000
124	A	201	THR	0	-0.024	-0.029	39.242	0.000	0.000	0.000	0.000	0.000	0.000
125	A	202	VAL	0	0.027	0.006	37.448	0.001	0.001	0.000	0.000	0.000	0.000
126	A	203	ASP	-1	-0.798	-0.900	38.513	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	204	GLY	0	-0.023	-0.007	40.078	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	205	THR	0	-0.058	-0.028	34.199	0.001	0.001	0.000	0.000	0.000	0.000
129	A	206	ALA	0	0.010	0.005	36.141	0.001	0.001	0.000	0.000	0.000	0.000
130	A	207	VAL	0	0.049	0.011	34.235	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	208	LYS	1	0.790	0.894	33.437	0.004	0.004	0.000	0.000	0.000	0.000
132	A	209	GLY	0	-0.026	-0.019	30.965	0.000	0.000	0.000	0.000	0.000	0.000
133	A	210	LEU	0	-0.006	-0.004	28.931	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	211	SER	0	0.002	0.026	25.529	0.008	0.008	0.000	0.000	0.000	0.000
135	A	212	LEU	0	0.049	0.030	28.024	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	213	TYR	0	-0.023	-0.021	25.204	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	214	ASP	-1	-0.838	-0.924	26.412	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	215	VAL	0	0.021	-0.003	29.248	0.000	0.000	0.000	0.000	0.000	0.000
139	A	216	SER	0	0.002	-0.018	31.843	0.002	0.002	0.000	0.000	0.000	0.000
140	A	217	ASP	-1	-0.890	-0.927	28.863	-0.092	-0.092	0.000	0.000	0.000	0.000
141	A	218	LEU	0	-0.040	-0.009	32.423	0.000	0.000	0.000	0.000	0.000	0.000
142	A	219	LEU	0	0.024	0.013	34.939	0.003	0.003	0.000	0.000	0.000	0.000
143	A	220	GLN	0	-0.077	-0.030	33.075	0.004	0.004	0.000	0.000	0.000	0.000
144	A	221	GLY	0	0.016	-0.007	37.096	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	222	GLU	-1	-0.840	-0.914	38.355	-0.070	-0.070	0.000	0.000	0.000	0.000
146	A	223	ALA	0	-0.014	0.008	40.790	0.003	0.003	0.000	0.000	0.000	0.000
147	A	224	ASP	-1	-0.932	-0.983	43.953	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	225	SER	0	-0.051	-0.016	42.351	0.001	0.001	0.000	0.000	0.000	0.000
149	A	226	GLN	0	-0.041	-0.044	44.727	0.002	0.002	0.000	0.000	0.000	0.000
150	A	227	VAL	0	-0.043	-0.017	40.223	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	228	GLU	-1	-0.889	-0.926	43.104	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	229	VAL	0	-0.035	-0.021	41.532	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	230	VAL	0	0.015	0.019	43.154	0.002	0.002	0.000	0.000	0.000	0.000
154	A	231	LEU	0	-0.004	-0.004	43.367	0.000	0.000	0.000	0.000	0.000	0.000
155	A	232	HIS	0	-0.017	-0.020	44.324	0.001	0.001	0.000	0.000	0.000	0.000
156	A	233	ALA	0	0.015	0.024	46.341	0.000	0.000	0.000	0.000	0.000	0.000
157	A	234	PRO	0	0.039	0.028	45.900	0.001	0.001	0.000	0.000	0.000	0.000
158	A	235	GLY	0	-0.016	-0.003	46.055	0.001	0.001	0.000	0.000	0.000	0.000
159	A	236	ALA	0	-0.010	-0.021	47.688	0.001	0.001	0.000	0.000	0.000	0.000
160	A	237	PRO	0	0.040	0.023	45.652	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	238	SER	0	-0.007	0.001	47.393	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	239	ASN	0	-0.072	-0.035	50.331	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	240	THR	0	0.028	0.011	47.188	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	241	ARG	1	0.918	0.956	48.872	0.015	0.015	0.000	0.000	0.000	0.000
165	A	242	THR	0	0.026	0.015	47.644	0.000	0.000	0.000	0.000	0.000	0.000
166	A	243	LEU	0	-0.025	-0.007	46.987	0.000	0.000	0.000	0.000	0.000	0.000
167	A	244	GLN	0	0.013	0.002	46.868	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	245	LEU	0	-0.060	-0.022	44.415	0.001	0.001	0.000	0.000	0.000	0.000
169	A	246	THR	0	0.067	0.026	45.967	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	247	ARG	1	0.787	0.915	38.639	0.054	0.054	0.000	0.000	0.000	0.000
171	A	248	GLN	0	-0.002	-0.003	44.073	0.001	0.001	0.000	0.000	0.000	0.000
172	A	249	LYS	1	0.978	0.994	43.240	0.047	0.047	0.000	0.000	0.000	0.000
173	A	250	VAL	0	0.020	0.006	43.429	0.002	0.002	0.000	0.000	0.000	0.000
174	A	251	THR	0	-0.051	-0.039	44.214	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	252	ILE	0	0.035	0.026	43.314	0.002	0.002	0.000	0.000	0.000	0.000
176	A	253	ASN	0	-0.014	-0.013	46.539	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	254	PRO	0	-0.025	-0.005	46.001	0.001	0.001	0.000	0.000	0.000	0.000
178	A	255	VAL	0	0.021	-0.001	47.884	0.002	0.002	0.000	0.000	0.000	0.000
179	A	256	THR	0	-0.029	0.007	51.318	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	257	PHE	0	-0.005	-0.006	54.943	0.001	0.001	0.000	0.000	0.000	0.000
181	A	258	THR	0	0.018	0.007	57.663	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	259	THR	0	0.005	-0.013	61.369	0.000	0.000	0.000	0.000	0.000	0.000
183	A	260	CYS	0	-0.042	-0.014	61.866	0.001	0.001	0.000	0.000	0.000	0.000
184	A	261	SER	0	0.050	-0.002	65.867	0.001	0.001	0.000	0.000	0.000	0.000
185	A	262	ASN	0	-0.061	-0.023	69.585	0.000	0.000	0.000	0.000	0.000	0.000
186	A	263	VAL	0	0.004	-0.001	66.353	0.000	0.000	0.000	0.000	0.000	0.000
187	A	264	ALA	0	0.060	0.023	69.148	0.001	0.001	0.000	0.000	0.000	0.000
188	A	265	ALA	0	0.032	-0.010	69.289	0.000	0.000	0.000	0.000	0.000	0.000
189	A	266	ALA	0	-0.062	-0.031	67.900	0.000	0.000	0.000	0.000	0.000	0.000
190	A	267	ALA	0	0.048	0.020	64.654	0.000	0.000	0.000	0.000	0.000	0.000
191	A	268	LEU	0	-0.043	0.005	64.563	0.000	0.000	0.000	0.000	0.000	0.000
192	A	269	PRO	0	0.003	0.013	63.382	0.001	0.001	0.000	0.000	0.000	0.000
193	A	270	PRO	0	0.023	-0.015	64.789	0.000	0.000	0.000	0.000	0.000	0.000
194	A	271	GLY	0	-0.017	-0.006	67.673	0.000	0.000	0.000	0.000	0.000	0.000
195	A	272	ALA	0	-0.019	0.013	67.978	0.000	0.000	0.000	0.000	0.000	0.000
196	A	273	ALA	0	0.010	0.002	69.597	0.000	0.000	0.000	0.000	0.000	0.000
197	A	274	LYS	1	0.880	0.927	68.989	0.007	0.007	0.000	0.000	0.000	0.000
198	A	275	GLN	0	-0.048	-0.005	69.940	0.000	0.000	0.000	0.000	0.000	0.000
199	A	276	GLN	0	0.011	0.005	66.990	0.000	0.000	0.000	0.000	0.000	0.000
200	A	277	LEU	0	0.004	0.027	62.656	0.000	0.000	0.000	0.000	0.000	0.000
201	A	278	GLY	0	0.034	0.013	60.970	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	279	TYR	0	-0.052	-0.046	55.434	0.000	0.000	0.000	0.000	0.000	0.000
203	A	280	VAL	0	0.029	0.005	52.920	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	281	ARG	1	0.805	0.907	48.865	0.017	0.017	0.000	0.000	0.000	0.000
205	A	282	LEU	0	-0.004	-0.013	46.139	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	283	ALA	0	-0.003	0.003	47.864	0.001	0.001	0.000	0.000	0.000	0.000
207	A	284	THR	0	0.016	0.001	42.306	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	285	PHE	0	0.038	0.047	41.081	0.001	0.001	0.000	0.000	0.000	0.000
209	A	286	ASN	0	0.048	0.007	40.292	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	287	SER	0	0.029	-0.004	40.311	0.001	0.001	0.000	0.000	0.000	0.000
211	A	288	ASN	0	-0.027	-0.010	41.877	0.000	0.000	0.000	0.000	0.000	0.000
212	A	289	THR	0	-0.001	-0.002	44.445	0.001	0.001	0.000	0.000	0.000	0.000
213	A	290	THR	0	0.054	0.033	44.104	0.002	0.002	0.000	0.000	0.000	0.000
214	A	291	ALA	0	0.055	0.028	46.873	0.002	0.002	0.000	0.000	0.000	0.000
215	A	292	ALA	0	-0.009	-0.001	49.425	0.001	0.001	0.000	0.000	0.000	0.000
216	A	293	ALA	0	0.034	0.012	49.468	0.001	0.001	0.000	0.000	0.000	0.000
217	A	294	GLN	0	0.039	0.017	50.844	0.001	0.001	0.000	0.000	0.000	0.000
218	A	295	GLN	0	-0.028	-0.008	52.615	0.002	0.002	0.000	0.000	0.000	0.000
219	A	296	ALA	0	0.033	0.013	54.643	0.001	0.001	0.000	0.000	0.000	0.000
220	A	297	PHE	0	0.048	0.012	51.173	0.001	0.001	0.000	0.000	0.000	0.000
221	A	298	THR	0	-0.012	-0.017	56.049	0.001	0.001	0.000	0.000	0.000	0.000
222	A	299	GLU	-1	-0.887	-0.935	58.374	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	300	LEU	0	-0.051	-0.016	58.240	0.001	0.001	0.000	0.000	0.000	0.000
224	A	301	SER	0	-0.010	-0.013	59.807	0.001	0.001	0.000	0.000	0.000	0.000
225	A	302	LYS	1	0.848	0.919	61.596	0.014	0.014	0.000	0.000	0.000	0.000
226	A	303	GLN	0	-0.049	0.002	63.786	0.001	0.001	0.000	0.000	0.000	0.000
227	A	304	GLY	0	0.029	0.011	65.435	0.000	0.000	0.000	0.000	0.000	0.000
228	A	305	VAL	0	-0.086	-0.040	62.249	0.000	0.000	0.000	0.000	0.000	0.000
229	A	306	ALA	0	0.016	0.004	64.984	0.000	0.000	0.000	0.000	0.000	0.000
230	A	307	GLY	0	0.029	-0.001	62.223	0.001	0.001	0.000	0.000	0.000	0.000
231	A	308	LEU	0	-0.043	-0.006	56.909	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	309	VAL	0	0.040	0.006	57.011	0.001	0.001	0.000	0.000	0.000	0.000
233	A	310	LEU	0	-0.006	0.012	50.117	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	311	ASP	-1	-0.737	-0.828	52.509	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	312	ILE	0	0.005	0.007	46.468	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	313	ARG	1	0.788	0.872	47.379	0.011	0.011	0.000	0.000	0.000	0.000
237	A	314	ASN	0	0.003	-0.001	46.107	0.000	0.000	0.000	0.000	0.000	0.000
238	A	315	ASN	0	0.031	0.029	43.538	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	316	GLY	0	0.086	0.047	40.450	0.002	0.002	0.000	0.000	0.000	0.000
240	A	317	GLY	0	-0.021	0.008	39.042	0.000	0.000	0.000	0.000	0.000	0.000
241	A	318	GLY	0	-0.003	-0.006	37.200	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	319	LEU	0	-0.039	-0.045	36.344	0.000	0.000	0.000	0.000	0.000	0.000
243	A	320	PHE	0	0.045	0.023	35.334	0.002	0.002	0.000	0.000	0.000	0.000
244	A	321	PRO	0	0.052	0.011	36.010	0.002	0.002	0.000	0.000	0.000	0.000
245	A	322	ALA	0	-0.024	0.006	38.964	0.001	0.001	0.000	0.000	0.000	0.000
246	A	323	GLY	0	0.032	0.018	41.054	0.001	0.001	0.000	0.000	0.000	0.000
247	A	324	VAL	0	-0.010	-0.004	39.178	0.002	0.002	0.000	0.000	0.000	0.000
248	A	325	ASN	0	-0.033	-0.039	42.371	0.002	0.002	0.000	0.000	0.000	0.000
249	A	326	VAL	0	0.013	-0.004	44.849	0.001	0.001	0.000	0.000	0.000	0.000
250	A	327	ALA	0	0.023	0.009	45.204	0.001	0.001	0.000	0.000	0.000	0.000
251	A	328	ARG	1	0.849	0.925	41.820	0.011	0.011	0.000	0.000	0.000	0.000
252	A	329	MET	0	-0.038	0.011	47.931	0.000	0.000	0.000	0.000	0.000	0.000
253	A	330	LEU	0	0.002	0.010	50.584	0.000	0.000	0.000	0.000	0.000	0.000
254	A	331	VAL	0	0.064	0.034	49.262	0.001	0.001	0.000	0.000	0.000	0.000
255	A	332	ASP	-1	-0.804	-0.857	50.818	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	333	ARG	1	0.832	0.875	50.117	0.001	0.001	0.000	0.000	0.000	0.000
257	A	334	GLY	0	0.060	0.040	47.920	0.000	0.000	0.000	0.000	0.000	0.000
258	A	335	ASP	-1	-0.845	-0.895	42.870	0.006	0.006	0.000	0.000	0.000	0.000
259	A	336	LEU	0	-0.050	-0.040	42.790	0.000	0.000	0.000	0.000	0.000	0.000
260	A	337	VAL	0	-0.027	-0.024	37.545	0.000	0.000	0.000	0.000	0.000	0.000
261	A	338	LEU	0	0.010	0.015	37.273	0.000	0.000	0.000	0.000	0.000	0.000
262	A	339	ILE	0	-0.026	-0.004	30.975	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	340	ALA	0	0.024	0.013	31.986	0.003	0.003	0.000	0.000	0.000	0.000
264	A	341	ASP	-1	-0.769	-0.886	26.977	0.038	0.038	0.000	0.000	0.000	0.000
265	A	342	SER	0	-0.030	-0.001	25.924	0.005	0.005	0.000	0.000	0.000	0.000
266	A	343	GLN	0	-0.059	-0.027	25.644	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	344	GLY	0	0.039	0.023	28.719	0.001	0.001	0.000	0.000	0.000	0.000
268	A	345	ILE	0	-0.022	-0.014	31.540	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	346	ARG	1	0.782	0.871	25.555	-0.034	-0.034	0.000	0.000	0.000	0.000
270	A	347	ASP	-1	-0.839	-0.910	31.419	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	348	ILE	0	-0.032	-0.007	33.978	0.002	0.002	0.000	0.000	0.000	0.000
272	A	349	TYR	0	-0.065	-0.026	34.065	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	350	SER	0	0.041	-0.014	40.011	0.001	0.001	0.000	0.000	0.000	0.000
274	A	351	ALA	0	-0.057	-0.026	43.664	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	352	ASP	-1	-0.842	-0.938	45.548	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	353	GLY	0	-0.035	-0.007	47.534	0.000	0.000	0.000	0.000	0.000	0.000
277	A	354	ASN	0	-0.086	-0.046	47.747	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	355	SER	0	-0.079	-0.040	51.309	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	356	ILE	0	-0.046	-0.024	52.451	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	357	ASP	-1	-0.799	-0.890	55.101	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	358	SER	0	-0.024	-0.021	55.085	0.000	0.000	0.000	0.000	0.000	0.000
282	A	359	ALA	0	-0.012	0.005	56.603	0.001	0.001	0.000	0.000	0.000	0.000
283	A	360	THR	0	-0.057	-0.032	59.938	0.001	0.001	0.000	0.000	0.000	0.000
284	A	361	PRO	0	0.009	0.012	59.245	0.000	0.000	0.000	0.000	0.000	0.000
285	A	362	LEU	0	0.028	0.018	53.160	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	363	VAL	0	-0.016	0.013	56.350	0.001	0.001	0.000	0.000	0.000	0.000
287	A	364	VAL	0	-0.007	-0.015	49.876	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	365	LEU	0	-0.033	-0.026	53.040	0.001	0.001	0.000	0.000	0.000	0.000
289	A	366	VAL	0	-0.020	-0.019	48.026	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	367	ASN	0	0.043	-0.015	48.129	0.000	0.000	0.000	0.000	0.000	0.000
291	A	368	ARG	1	0.875	0.908	45.683	0.005	0.005	0.000	0.000	0.000	0.000
292	A	369	GLY	0	0.026	0.008	44.119	0.000	0.000	0.000	0.000	0.000	0.000
293	A	370	THR	0	-0.096	-0.045	44.025	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	371	ALA	0	0.029	-0.026	39.183	0.002	0.002	0.000	0.000	0.000	0.000
295	A	372	SER	0	0.037	0.015	35.422	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	373	ALA	0	0.044	0.026	38.127	0.002	0.002	0.000	0.000	0.000	0.000
297	A	374	SER	0	-0.004	-0.021	39.551	0.001	0.001	0.000	0.000	0.000	0.000
298	A	375	GLU	-1	-0.734	-0.810	40.034	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	376	VAL	0	-0.049	-0.012	38.078	0.002	0.002	0.000	0.000	0.000	0.000
300	A	377	LEU	0	-0.001	0.005	41.400	0.001	0.001	0.000	0.000	0.000	0.000
301	A	378	ALA	0	0.018	0.000	44.653	0.001	0.001	0.000	0.000	0.000	0.000
302	A	379	GLY	0	0.020	0.006	44.429	0.001	0.001	0.000	0.000	0.000	0.000
303	A	380	ALA	0	0.009	0.018	44.297	0.001	0.001	0.000	0.000	0.000	0.000
304	A	381	LEU	0	-0.010	-0.001	46.024	0.001	0.001	0.000	0.000	0.000	0.000
305	A	382	LYS	1	0.852	0.915	48.752	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	383	ASP	-1	-0.830	-0.921	45.807	0.009	0.009	0.000	0.000	0.000	0.000
307	A	384	SER	0	-0.059	-0.050	48.990	0.001	0.001	0.000	0.000	0.000	0.000
308	A	385	LYS	1	0.848	0.932	50.606	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	386	ARG	1	0.761	0.891	52.165	0.004	0.004	0.000	0.000	0.000	0.000
310	A	387	GLY	0	0.017	0.002	53.330	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	388	LEU	0	-0.075	-0.028	53.899	0.001	0.001	0.000	0.000	0.000	0.000
312	A	389	ILE	0	-0.004	0.008	49.991	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	390	ALA	0	0.052	0.023	53.149	0.001	0.001	0.000	0.000	0.000	0.000
314	A	391	GLY	0	-0.012	0.002	53.400	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	392	GLU	-1	-0.774	-0.846	49.620	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	393	ARG	1	0.872	0.920	42.816	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	394	THR	0	-0.064	-0.048	43.327	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	395	PHE	0	-0.020	-0.017	37.644	0.001	0.001	0.000	0.000	0.000	0.000
319	A	396	GLY	0	0.045	0.029	39.808	0.001	0.001	0.000	0.000	0.000	0.000
320	A	397	LYS	1	0.858	0.949	33.708	0.021	0.021	0.000	0.000	0.000	0.000
321	A	398	GLY	0	0.025	-0.010	35.468	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	399	LEU	0	-0.068	-0.013	29.358	0.002	0.002	0.000	0.000	0.000	0.000
323	A	400	ILE	0	0.030	0.022	28.914	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	401	GLN	0	-0.011	-0.024	25.589	0.002	0.002	0.000	0.000	0.000	0.000
325	A	402	THR	0	-0.042	-0.017	22.834	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	403	VAL	0	0.001	-0.013	21.400	0.002	0.002	0.000	0.000	0.000	0.000
327	A	404	VAL	0	-0.022	-0.010	16.621	0.000	0.000	0.000	0.000	0.000	0.000
328	A	405	ASP	-1	-0.822	-0.879	17.884	-0.160	-0.160	0.000	0.000	0.000	0.000
329	A	406	LEU	0	-0.044	-0.022	12.247	0.008	0.008	0.000	0.000	0.000	0.000
330	A	407	SER	0	-0.046	-0.066	10.427	-0.021	-0.021	0.000	0.000	0.000	0.000
331	A	408	ASP	-1	-0.806	-0.859	12.725	-0.421	-0.421	0.000	0.000	0.000	0.000
332	A	409	GLY	0	0.006	0.006	14.553	0.020	0.020	0.000	0.000	0.000	0.000
333	A	410	SER	0	-0.070	-0.048	14.559	0.042	0.042	0.000	0.000	0.000	0.000
334	A	411	GLY	0	0.043	-0.001	17.240	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	412	VAL	0	-0.023	-0.010	15.362	0.005	0.005	0.000	0.000	0.000	0.000
336	A	413	ALA	0	-0.019	0.011	18.443	0.003	0.003	0.000	0.000	0.000	0.000
337	A	414	VAL	0	0.025	0.002	18.715	0.008	0.008	0.000	0.000	0.000	0.000
338	A	415	THR	0	0.009	-0.008	21.917	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	416	VAL	0	-0.005	-0.016	22.643	0.008	0.008	0.000	0.000	0.000	0.000
340	A	417	ALA	0	-0.029	-0.017	25.015	0.007	0.007	0.000	0.000	0.000	0.000
341	A	418	ARG	1	0.807	0.898	28.590	-0.033	-0.033	0.000	0.000	0.000	0.000
342	A	419	TYR	0	0.030	0.016	32.039	0.001	0.001	0.000	0.000	0.000	0.000
343	A	420	GLN	0	-0.035	-0.031	35.554	0.002	0.002	0.000	0.000	0.000	0.000
344	A	421	THR	0	-0.009	-0.012	38.246	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	422	PRO	0	0.013	0.016	41.518	0.002	0.002	0.000	0.000	0.000	0.000
346	A	423	ALA	0	-0.022	0.001	43.513	0.002	0.002	0.000	0.000	0.000	0.000
347	A	424	GLY	0	-0.030	-0.020	39.970	0.002	0.002	0.000	0.000	0.000	0.000
348	A	425	VAL	0	-0.046	-0.010	39.930	0.003	0.003	0.000	0.000	0.000	0.000
349	A	426	ASP	-1	-0.810	-0.897	35.033	0.020	0.020	0.000	0.000	0.000	0.000
350	A	427	ILE	0	0.060	0.030	37.674	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	428	ASN	0	-0.002	-0.012	33.132	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	429	LYS	1	0.828	0.924	34.535	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	430	ILE	0	0.021	-0.007	38.601	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	431	GLY	0	0.005	0.018	40.966	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	432	VAL	0	-0.040	-0.020	42.569	0.002	0.002	0.000	0.000	0.000	0.000
356	A	433	SER	0	0.018	-0.005	45.748	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	434	PRO	0	-0.013	0.001	49.088	0.000	0.000	0.000	0.000	0.000	0.000
358	A	435	ASP	-1	-0.852	-0.924	52.388	0.004	0.004	0.000	0.000	0.000	0.000
359	A	436	VAL	0	0.012	-0.005	55.174	0.001	0.001	0.000	0.000	0.000	0.000
360	A	437	GLN	0	0.009	0.004	53.409	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	438	LEU	0	-0.042	-0.026	56.121	0.000	0.000	0.000	0.000	0.000	0.000
362	A	439	ASP	-1	-0.821	-0.903	56.040	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	440	PRO	0	-0.025	-0.024	52.658	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	441	GLU	-1	-0.837	-0.885	53.834	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	442	VAL	0	-0.003	0.021	56.760	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	443	LEU	0	-0.050	-0.018	57.728	0.000	0.000	0.000	0.000	0.000	0.000
367	A	444	PRO	0	0.051	0.045	57.325	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	445	THR	0	0.015	-0.006	52.990	0.000	0.000	0.000	0.000	0.000	0.000
369	A	446	ASP	-1	-0.869	-0.919	56.151	-0.016	-0.016	0.000	0.000	0.000	0.000
370	A	447	LEU	0	0.040	-0.008	57.688	0.001	0.001	0.000	0.000	0.000	0.000
371	A	448	GLU	-1	-0.918	-0.948	60.684	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	449	GLY	0	0.045	-0.007	62.501	0.001	0.001	0.000	0.000	0.000	0.000
373	A	450	VAL	0	-0.023	-0.018	58.690	0.001	0.001	0.000	0.000	0.000	0.000
374	A	452	ARG	1	0.919	0.982	63.561	0.013	0.013	0.000	0.000	0.000	0.000
375	A	453	VAL	0	0.011	0.000	63.268	0.001	0.001	0.000	0.000	0.000	0.000
376	A	454	LEU	0	-0.001	0.009	61.769	0.001	0.001	0.000	0.000	0.000	0.000
377	A	455	GLY	0	0.020	0.018	65.950	0.001	0.001	0.000	0.000	0.000	0.000
378	A	456	SER	0	-0.103	-0.045	67.989	0.000	0.000	0.000	0.000	0.000	0.000
379	A	457	ASP	-1	-0.913	-0.973	70.301	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	458	ALA	0	-0.044	-0.020	67.795	0.001	0.001	0.000	0.000	0.000	0.000
381	A	459	ALA	0	-0.011	0.020	66.009	0.000	0.000	0.000	0.000	0.000	0.000
382	A	460	PRO	0	0.008	0.005	61.542	0.001	0.001	0.000	0.000	0.000	0.000
383	A	461	ARG	1	0.981	0.988	63.812	0.001	0.001	0.000	0.000	0.000	0.000
384	A	462	LEU	0	-0.045	0.002	59.045	0.001	0.001	0.000	0.000	0.000	0.000
385	A	463	PHE	0	-0.021	-0.035	59.956	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:78:VAL)