FMO DATABASE

FMODB ID: R8748

Calculation Name: 1E4F-T-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E4F

Chain ID: T

ChEMBL ID:

UniProt ID: Q9WZU0

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	384
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6272172.92132
FMO2-HF: Nuclear repulsion	6123797.919654
FMO2-HF: Total energy	-148375.001665
FMO2-MP2: Total energy	-148815.234083

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(T:7:THR)

Summations of interaction energy for fragment #1(T:7:THR)

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.
-1.419	3.005	0.375	-1.652	-3.147	-0.004

Interaction energy analysis for fragmet #1(T:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.015

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	T	9	PHE	0	0.000	-0.011	2.756	-2.470	0.522	0.285	-1.213	-2.063	-0.002
4	T	10	TYR	0	0.003	-0.012	4.945	0.453	0.508	-0.001	-0.002	-0.052	0.000
5	T	11	THR	0	0.020	0.015	8.190	0.093	0.093	0.000	0.000	0.000	0.000
6	T	12	SER	0	-0.044	-0.034	10.823	0.083	0.083	0.000	0.000	0.000	0.000
7	T	13	ILE	0	0.024	0.003	14.038	0.003	0.003	0.000	0.000	0.000	0.000
8	T	14	ASP	-1	-0.772	-0.828	17.434	-0.103	-0.103	0.000	0.000	0.000	0.000
9	T	15	ILE	0	0.009	-0.003	20.593	0.005	0.005	0.000	0.000	0.000	0.000
10	T	16	GLY	0	0.024	0.004	23.824	0.014	0.014	0.000	0.000	0.000	0.000
11	T	17	SER	0	-0.025	-0.018	26.526	-0.003	-0.003	0.000	0.000	0.000	0.000
12	T	18	ARG	1	0.787	0.862	29.011	0.069	0.069	0.000	0.000	0.000	0.000
13	T	19	TYR	0	0.009	0.012	24.784	0.001	0.001	0.000	0.000	0.000	0.000
14	T	20	ILE	0	0.012	0.020	20.966	0.005	0.005	0.000	0.000	0.000	0.000
15	T	21	LYS	1	0.841	0.917	19.360	0.115	0.115	0.000	0.000	0.000	0.000
16	T	22	GLY	0	0.031	0.013	16.355	-0.011	-0.011	0.000	0.000	0.000	0.000
17	T	23	LEU	0	-0.008	-0.010	12.039	0.031	0.031	0.000	0.000	0.000	0.000
18	T	24	VAL	0	-0.003	-0.005	7.187	-0.052	-0.052	0.000	0.000	0.000	0.000
19	T	25	LEU	0	0.024	0.024	7.642	0.078	0.078	0.000	0.000	0.000	0.000
20	T	26	GLY	0	0.083	0.066	3.576	-0.656	-0.534	0.012	-0.052	-0.083	0.000
21	T	27	LYS	1	0.836	0.879	3.277	-0.817	-0.407	0.067	-0.156	-0.321	-0.001
22	T	28	ARG	1	0.862	0.900	3.837	-1.983	-1.327	0.009	-0.198	-0.467	-0.001
23	T	29	ASP	-1	-0.890	-0.938	5.109	1.479	1.503	-0.001	-0.002	-0.022	0.000
24	T	30	GLN	0	-0.082	-0.063	7.614	-0.290	-0.290	0.000	0.000	0.000	0.000
25	T	31	GLU	-1	-0.899	-0.958	7.295	0.865	0.865	0.000	0.000	0.000	0.000
26	T	32	TRP	0	0.042	0.074	6.321	0.107	0.107	0.000	0.000	0.000	0.000
27	T	33	GLU	-1	-0.846	-0.920	5.574	1.009	1.009	0.000	0.000	0.000	0.000
28	T	34	ALA	0	-0.019	-0.014	7.734	-0.193	-0.193	0.000	0.000	0.000	0.000
29	T	35	LEU	0	-0.029	-0.010	3.695	-0.196	-0.031	0.004	-0.029	-0.139	0.000
30	T	36	ALA	0	0.029	0.009	8.368	-0.007	-0.007	0.000	0.000	0.000	0.000
31	T	37	PHE	0	-0.041	-0.024	11.630	-0.012	-0.012	0.000	0.000	0.000	0.000
32	T	38	SER	0	0.018	-0.002	14.839	0.026	0.026	0.000	0.000	0.000	0.000
33	T	39	SER	0	-0.051	-0.037	18.322	0.006	0.006	0.000	0.000	0.000	0.000
34	T	40	VAL	0	0.042	0.052	21.591	0.008	0.008	0.000	0.000	0.000	0.000
35	T	41	LYS	1	0.932	0.956	24.083	0.092	0.092	0.000	0.000	0.000	0.000
36	T	42	SER	0	-0.039	-0.040	27.243	-0.011	-0.011	0.000	0.000	0.000	0.000
37	T	43	ARG	1	0.850	0.902	28.121	0.142	0.142	0.000	0.000	0.000	0.000
38	T	44	GLY	0	0.045	0.024	29.952	-0.007	-0.007	0.000	0.000	0.000	0.000
39	T	45	LEU	0	-0.056	-0.022	27.648	0.001	0.001	0.000	0.000	0.000	0.000
40	T	46	ASP	-1	-0.832	-0.919	32.212	-0.063	-0.063	0.000	0.000	0.000	0.000
41	T	47	GLU	-1	-0.861	-0.936	35.315	-0.054	-0.054	0.000	0.000	0.000	0.000
42	T	48	GLY	0	-0.050	-0.027	31.742	0.002	0.002	0.000	0.000	0.000	0.000
43	T	49	GLU	-1	-0.903	-0.944	32.187	-0.072	-0.072	0.000	0.000	0.000	0.000
44	T	50	ILE	0	-0.009	-0.009	28.709	-0.001	-0.001	0.000	0.000	0.000	0.000
45	T	51	LYS	1	0.798	0.896	32.891	0.068	0.068	0.000	0.000	0.000	0.000
46	T	52	ASP	-1	-0.834	-0.919	34.105	-0.100	-0.100	0.000	0.000	0.000	0.000
47	T	53	ALA	0	0.032	0.006	31.323	-0.007	-0.007	0.000	0.000	0.000	0.000
48	T	54	ILE	0	-0.012	0.009	30.339	-0.012	-0.012	0.000	0.000	0.000	0.000
49	T	55	ALA	0	0.047	0.027	30.411	-0.010	-0.010	0.000	0.000	0.000	0.000
50	T	56	PHE	0	0.014	0.001	25.243	-0.010	-0.010	0.000	0.000	0.000	0.000
51	T	57	LYS	1	0.874	0.921	26.024	0.145	0.145	0.000	0.000	0.000	0.000
52	T	58	GLU	-1	-0.832	-0.888	25.329	-0.152	-0.152	0.000	0.000	0.000	0.000
53	T	59	SER	0	-0.061	-0.028	25.410	-0.009	-0.009	0.000	0.000	0.000	0.000
54	T	60	VAL	0	0.023	0.010	20.729	-0.012	-0.012	0.000	0.000	0.000	0.000
55	T	61	ASN	0	0.003	-0.002	20.782	-0.018	-0.018	0.000	0.000	0.000	0.000
56	T	62	THR	0	-0.039	-0.032	21.137	-0.017	-0.017	0.000	0.000	0.000	0.000
57	T	63	LEU	0	0.026	0.021	17.891	-0.010	-0.010	0.000	0.000	0.000	0.000
58	T	64	LEU	0	-0.022	-0.017	16.076	-0.028	-0.028	0.000	0.000	0.000	0.000
59	T	65	LYS	1	0.934	0.962	16.300	0.199	0.199	0.000	0.000	0.000	0.000
60	T	66	GLU	-1	-0.818	-0.876	17.686	-0.226	-0.226	0.000	0.000	0.000	0.000
61	T	67	LEU	0	-0.041	-0.020	12.959	-0.010	-0.010	0.000	0.000	0.000	0.000
62	T	68	GLU	-1	-0.818	-0.904	12.907	-0.621	-0.621	0.000	0.000	0.000	0.000
63	T	69	GLU	-1	-0.944	-0.965	13.694	-0.283	-0.283	0.000	0.000	0.000	0.000
64	T	70	GLN	0	-0.013	-0.008	13.044	-0.006	-0.006	0.000	0.000	0.000	0.000
65	T	71	LEU	0	-0.027	-0.013	7.534	-0.036	-0.036	0.000	0.000	0.000	0.000
66	T	72	GLN	0	-0.087	-0.041	10.042	-0.044	-0.044	0.000	0.000	0.000	0.000
67	T	73	LYS	1	0.862	0.935	5.642	1.894	1.894	0.000	0.000	0.000	0.000
68	T	74	SER	0	-0.051	-0.010	11.106	0.044	0.044	0.000	0.000	0.000	0.000
69	T	75	LEU	0	-0.036	-0.030	9.381	-0.251	-0.251	0.000	0.000	0.000	0.000
70	T	76	ARG	1	0.862	0.905	10.805	0.711	0.711	0.000	0.000	0.000	0.000
71	T	77	SER	0	0.021	0.035	8.128	-0.097	-0.097	0.000	0.000	0.000	0.000
72	T	78	ASP	-1	-0.883	-0.948	10.444	-0.347	-0.347	0.000	0.000	0.000	0.000
73	T	79	PHE	0	-0.009	-0.007	11.856	-0.054	-0.054	0.000	0.000	0.000	0.000
74	T	80	VAL	0	-0.052	-0.012	13.902	0.069	0.069	0.000	0.000	0.000	0.000
75	T	81	ILE	0	-0.015	-0.011	16.075	-0.013	-0.013	0.000	0.000	0.000	0.000
76	T	82	SER	0	-0.002	0.005	19.012	0.017	0.017	0.000	0.000	0.000	0.000
77	T	83	PHE	0	0.017	0.015	21.811	-0.006	-0.006	0.000	0.000	0.000	0.000
78	T	84	SER	0	0.002	-0.009	25.264	0.013	0.013	0.000	0.000	0.000	0.000
79	T	85	SER	0	0.026	-0.002	28.405	0.000	0.000	0.000	0.000	0.000	0.000
80	T	86	VAL	0	-0.031	-0.003	31.706	0.003	0.003	0.000	0.000	0.000	0.000
81	T	87	SER	0	-0.025	-0.030	34.178	0.004	0.004	0.000	0.000	0.000	0.000
82	T	88	PHE	0	-0.035	0.008	27.934	0.001	0.001	0.000	0.000	0.000	0.000
83	T	89	GLU	-1	-0.857	-0.905	32.778	-0.027	-0.027	0.000	0.000	0.000	0.000
84	T	90	ARG	1	0.809	0.893	33.338	0.005	0.005	0.000	0.000	0.000	0.000
85	T	91	GLU	-1	-0.817	-0.902	34.266	-0.028	-0.028	0.000	0.000	0.000	0.000
86	T	92	ASP	-1	-0.775	-0.870	34.902	-0.002	-0.002	0.000	0.000	0.000	0.000
87	T	93	THR	0	-0.003	0.007	35.294	-0.003	-0.003	0.000	0.000	0.000	0.000
88	T	94	VAL	0	0.017	0.014	36.579	0.003	0.003	0.000	0.000	0.000	0.000
89	T	95	ILE	0	-0.038	-0.002	35.875	-0.003	-0.003	0.000	0.000	0.000	0.000
90	T	96	GLU	-1	-0.878	-0.943	38.511	0.009	0.009	0.000	0.000	0.000	0.000
91	T	97	ARG	1	0.776	0.855	36.574	0.000	0.000	0.000	0.000	0.000	0.000
92	T	98	ASP	-1	-0.862	-0.943	40.855	0.012	0.012	0.000	0.000	0.000	0.000
93	T	99	PHE	0	-0.073	-0.055	37.926	-0.002	-0.002	0.000	0.000	0.000	0.000
94	T	100	GLY	0	0.024	0.026	44.129	0.000	0.000	0.000	0.000	0.000	0.000
95	T	101	GLU	-1	-0.936	-0.973	47.149	0.014	0.014	0.000	0.000	0.000	0.000
96	T	102	GLU	-1	-0.995	-0.994	46.092	0.017	0.017	0.000	0.000	0.000	0.000
97	T	103	LYS	1	0.875	0.924	42.252	-0.028	-0.028	0.000	0.000	0.000	0.000
98	T	104	ARG	1	0.931	0.971	39.322	-0.012	-0.012	0.000	0.000	0.000	0.000
99	T	105	SER	0	-0.022	-0.012	34.954	0.001	0.001	0.000	0.000	0.000	0.000
100	T	106	ILE	0	-0.004	0.011	32.373	-0.004	-0.004	0.000	0.000	0.000	0.000
101	T	107	THR	0	0.000	-0.020	30.713	0.005	0.005	0.000	0.000	0.000	0.000
102	T	108	LEU	0	0.059	0.002	24.330	-0.003	-0.003	0.000	0.000	0.000	0.000
103	T	109	ASP	-1	-0.833	-0.897	28.207	0.015	0.015	0.000	0.000	0.000	0.000
104	T	110	ILE	0	0.046	0.048	30.191	-0.006	-0.006	0.000	0.000	0.000	0.000
105	T	111	LEU	0	-0.003	-0.002	28.584	-0.004	-0.004	0.000	0.000	0.000	0.000
106	T	112	SER	0	-0.106	-0.058	27.555	-0.007	-0.007	0.000	0.000	0.000	0.000
107	T	113	GLU	-1	-0.824	-0.895	29.118	-0.011	-0.011	0.000	0.000	0.000	0.000
108	T	114	MET	0	0.001	0.009	32.622	-0.002	-0.002	0.000	0.000	0.000	0.000
109	T	115	GLN	0	0.007	0.003	25.934	0.006	0.006	0.000	0.000	0.000	0.000
110	T	116	SER	0	-0.022	-0.016	30.861	-0.007	-0.007	0.000	0.000	0.000	0.000
111	T	117	GLU	-1	-0.766	-0.873	32.253	-0.012	-0.012	0.000	0.000	0.000	0.000
112	T	118	ALA	0	-0.050	-0.027	32.902	-0.001	-0.001	0.000	0.000	0.000	0.000
113	T	119	LEU	0	-0.062	-0.046	29.046	-0.003	-0.003	0.000	0.000	0.000	0.000
114	T	120	GLU	-1	-0.937	-0.964	32.917	-0.039	-0.039	0.000	0.000	0.000	0.000
115	T	121	LYS	1	0.958	0.986	36.037	0.013	0.013	0.000	0.000	0.000	0.000
116	T	122	LEU	0	-0.019	0.002	33.043	-0.001	-0.001	0.000	0.000	0.000	0.000
117	T	123	LYS	1	0.888	0.957	33.281	0.067	0.067	0.000	0.000	0.000	0.000
118	T	124	GLU	-1	-0.955	-0.975	36.295	-0.031	-0.031	0.000	0.000	0.000	0.000
119	T	125	ASN	0	-0.123	-0.064	39.114	0.002	0.002	0.000	0.000	0.000	0.000
120	T	126	GLY	0	-0.017	-0.005	38.329	0.000	0.000	0.000	0.000	0.000	0.000
121	T	127	LYS	1	0.731	0.831	34.899	0.029	0.029	0.000	0.000	0.000	0.000
122	T	128	THR	0	0.041	0.013	28.961	0.002	0.002	0.000	0.000	0.000	0.000
123	T	129	PRO	0	0.009	0.018	28.943	-0.002	-0.002	0.000	0.000	0.000	0.000
124	T	130	LEU	0	-0.035	-0.023	25.247	-0.007	-0.007	0.000	0.000	0.000	0.000
125	T	131	HIS	0	0.022	0.007	22.358	-0.012	-0.012	0.000	0.000	0.000	0.000
126	T	132	ILE	0	0.042	0.027	25.629	0.004	0.004	0.000	0.000	0.000	0.000
127	T	133	PHE	0	-0.012	-0.021	26.293	0.004	0.004	0.000	0.000	0.000	0.000
128	T	134	SER	0	0.026	0.016	27.317	0.010	0.010	0.000	0.000	0.000	0.000
129	T	135	LYS	1	0.905	0.958	26.224	-0.020	-0.020	0.000	0.000	0.000	0.000
130	T	136	ARG	1	0.835	0.920	31.116	-0.008	-0.008	0.000	0.000	0.000	0.000
131	T	137	TYR	0	0.018	-0.015	28.552	-0.006	-0.006	0.000	0.000	0.000	0.000
132	T	138	LEU	0	-0.007	0.006	35.430	0.004	0.004	0.000	0.000	0.000	0.000
133	T	139	LEU	0	0.009	-0.007	36.191	-0.002	-0.002	0.000	0.000	0.000	0.000
134	T	140	ASP	-1	-0.717	-0.848	40.149	0.028	0.028	0.000	0.000	0.000	0.000
135	T	141	ASP	-1	-0.852	-0.914	43.463	0.013	0.013	0.000	0.000	0.000	0.000
136	T	142	GLU	-1	-0.889	-0.937	43.671	0.030	0.030	0.000	0.000	0.000	0.000
137	T	143	ARG	1	0.791	0.896	39.521	-0.034	-0.034	0.000	0.000	0.000	0.000
138	T	144	ILE	0	0.000	-0.010	36.603	-0.001	-0.001	0.000	0.000	0.000	0.000
139	T	145	VAL	0	-0.019	-0.001	33.635	0.004	0.004	0.000	0.000	0.000	0.000
140	T	146	PHE	0	0.026	-0.008	29.993	-0.004	-0.004	0.000	0.000	0.000	0.000
141	T	147	ASN	0	0.010	-0.013	26.709	-0.008	-0.008	0.000	0.000	0.000	0.000
142	T	148	PRO	0	0.004	0.011	29.850	0.003	0.003	0.000	0.000	0.000	0.000
143	T	149	LEU	0	0.000	0.004	26.253	-0.002	-0.002	0.000	0.000	0.000	0.000
144	T	150	ASP	-1	-0.922	-0.949	29.180	0.088	0.088	0.000	0.000	0.000	0.000
145	T	151	MET	0	-0.055	-0.008	32.120	-0.002	-0.002	0.000	0.000	0.000	0.000
146	T	152	LYS	1	0.937	0.949	35.261	-0.043	-0.043	0.000	0.000	0.000	0.000
147	T	153	ALA	0	-0.044	-0.021	38.474	0.001	0.001	0.000	0.000	0.000	0.000
148	T	154	SER	0	-0.084	-0.038	40.577	-0.001	-0.001	0.000	0.000	0.000	0.000
149	T	155	LYS	1	0.856	0.928	42.281	-0.012	-0.012	0.000	0.000	0.000	0.000
150	T	156	ILE	0	-0.003	0.000	34.724	0.004	0.004	0.000	0.000	0.000	0.000
151	T	157	ALA	0	0.046	0.035	39.142	-0.004	-0.004	0.000	0.000	0.000	0.000
152	T	158	ILE	0	-0.044	-0.032	32.683	0.005	0.005	0.000	0.000	0.000	0.000
153	T	159	GLU	-1	-0.816	-0.875	35.569	0.005	0.005	0.000	0.000	0.000	0.000
154	T	160	TYR	0	-0.004	-0.028	30.406	0.003	0.003	0.000	0.000	0.000	0.000
155	T	161	THR	0	-0.018	-0.015	32.214	-0.002	-0.002	0.000	0.000	0.000	0.000
156	T	162	SER	0	-0.062	-0.049	30.021	-0.002	-0.002	0.000	0.000	0.000	0.000
157	T	163	ILE	0	-0.040	-0.014	28.437	0.002	0.002	0.000	0.000	0.000	0.000
158	T	164	VAL	0	0.011	0.001	29.435	-0.007	-0.007	0.000	0.000	0.000	0.000
159	T	165	VAL	0	-0.008	-0.007	29.493	0.000	0.000	0.000	0.000	0.000	0.000
160	T	166	PRO	0	0.044	0.022	32.393	-0.001	-0.001	0.000	0.000	0.000	0.000
161	T	167	LEU	0	0.011	0.014	33.006	-0.006	-0.006	0.000	0.000	0.000	0.000
162	T	168	LYS	1	0.991	0.979	33.205	0.050	0.050	0.000	0.000	0.000	0.000
163	T	169	VAL	0	0.009	0.011	30.798	-0.005	-0.005	0.000	0.000	0.000	0.000
164	T	170	TYR	0	0.024	0.006	25.683	-0.008	-0.008	0.000	0.000	0.000	0.000
165	T	171	GLU	-1	-0.831	-0.940	28.777	-0.089	-0.089	0.000	0.000	0.000	0.000
166	T	172	MET	0	-0.036	0.001	30.278	-0.008	-0.008	0.000	0.000	0.000	0.000
167	T	173	PHE	0	0.008	-0.006	26.018	-0.010	-0.010	0.000	0.000	0.000	0.000
168	T	174	TYR	0	0.012	0.008	22.777	-0.012	-0.012	0.000	0.000	0.000	0.000
169	T	175	ASN	0	0.010	0.004	25.779	-0.015	-0.015	0.000	0.000	0.000	0.000
170	T	176	PHE	0	-0.009	-0.023	27.450	-0.008	-0.008	0.000	0.000	0.000	0.000
171	T	177	LEU	0	0.023	0.007	21.629	-0.010	-0.010	0.000	0.000	0.000	0.000
172	T	178	GLN	0	0.015	0.024	22.553	-0.018	-0.018	0.000	0.000	0.000	0.000
173	T	179	ASP	-1	-0.903	-0.928	23.404	-0.194	-0.194	0.000	0.000	0.000	0.000
174	T	180	THR	0	-0.061	-0.041	21.701	-0.006	-0.006	0.000	0.000	0.000	0.000
175	T	181	VAL	0	-0.027	-0.023	16.965	-0.027	-0.027	0.000	0.000	0.000	0.000
176	T	182	LYS	1	0.897	0.982	19.550	0.256	0.256	0.000	0.000	0.000	0.000
177	T	183	SER	0	-0.038	-0.043	14.108	-0.039	-0.039	0.000	0.000	0.000	0.000
178	T	184	PRO	0	0.040	0.036	15.503	0.042	0.042	0.000	0.000	0.000	0.000
179	T	185	PHE	0	-0.003	-0.006	16.203	-0.042	-0.042	0.000	0.000	0.000	0.000
180	T	186	GLN	0	0.000	0.004	17.860	0.043	0.043	0.000	0.000	0.000	0.000
181	T	187	LEU	0	-0.017	-0.004	19.394	-0.013	-0.013	0.000	0.000	0.000	0.000
182	T	188	LYS	1	0.853	0.934	17.244	0.143	0.143	0.000	0.000	0.000	0.000
183	T	189	SER	0	0.011	-0.008	22.810	-0.003	-0.003	0.000	0.000	0.000	0.000
184	T	190	SER	0	-0.012	-0.041	23.427	0.007	0.007	0.000	0.000	0.000	0.000
185	T	191	LEU	0	-0.032	-0.004	24.426	0.004	0.004	0.000	0.000	0.000	0.000
186	T	192	VAL	0	0.038	0.011	24.131	0.007	0.007	0.000	0.000	0.000	0.000
187	T	193	SER	0	0.007	-0.014	20.176	0.015	0.015	0.000	0.000	0.000	0.000
188	T	194	THR	0	-0.045	-0.027	21.339	0.003	0.003	0.000	0.000	0.000	0.000
189	T	195	ALA	0	-0.011	-0.005	23.477	0.008	0.008	0.000	0.000	0.000	0.000
190	T	196	GLU	-1	-0.781	-0.865	20.542	0.023	0.023	0.000	0.000	0.000	0.000
191	T	197	GLY	0	0.002	0.011	19.407	0.010	0.010	0.000	0.000	0.000	0.000
192	T	198	VAL	0	-0.074	-0.033	20.337	0.006	0.006	0.000	0.000	0.000	0.000
193	T	199	LEU	0	-0.049	-0.017	23.304	0.008	0.008	0.000	0.000	0.000	0.000
194	T	200	THR	0	0.008	-0.009	23.675	0.006	0.006	0.000	0.000	0.000	0.000
195	T	201	THR	0	-0.036	-0.048	23.637	-0.008	-0.008	0.000	0.000	0.000	0.000
196	T	202	PRO	0	0.026	-0.002	25.996	-0.005	-0.005	0.000	0.000	0.000	0.000
197	T	203	GLU	-1	-0.755	-0.815	28.030	0.027	0.027	0.000	0.000	0.000	0.000
198	T	204	LYS	1	0.827	0.902	23.236	-0.036	-0.036	0.000	0.000	0.000	0.000
199	T	205	ASP	-1	-0.907	-0.942	29.248	0.047	0.047	0.000	0.000	0.000	0.000
200	T	206	ARG	1	0.924	0.936	31.292	-0.043	-0.043	0.000	0.000	0.000	0.000
201	T	207	GLY	0	0.007	0.010	33.225	-0.003	-0.003	0.000	0.000	0.000	0.000
202	T	208	VAL	0	-0.011	0.023	30.089	0.001	0.001	0.000	0.000	0.000	0.000
203	T	209	VAL	0	-0.026	-0.013	33.277	-0.004	-0.004	0.000	0.000	0.000	0.000
204	T	210	VAL	0	0.007	0.008	27.972	0.001	0.001	0.000	0.000	0.000	0.000
205	T	211	VAL	0	-0.001	-0.012	31.247	-0.003	-0.003	0.000	0.000	0.000	0.000
206	T	212	ASN	0	-0.044	-0.030	27.064	-0.004	-0.004	0.000	0.000	0.000	0.000
207	T	213	LEU	0	0.029	0.017	30.750	-0.002	-0.002	0.000	0.000	0.000	0.000
208	T	214	GLY	0	0.064	0.033	30.731	-0.004	-0.004	0.000	0.000	0.000	0.000
209	T	215	TYR	0	-0.013	-0.016	31.583	0.004	0.004	0.000	0.000	0.000	0.000
210	T	216	ASN	0	0.060	0.024	33.464	0.005	0.005	0.000	0.000	0.000	0.000
211	T	217	PHE	0	-0.024	-0.008	31.688	0.003	0.003	0.000	0.000	0.000	0.000
212	T	218	THR	0	0.011	-0.001	33.974	-0.003	-0.003	0.000	0.000	0.000	0.000
213	T	219	GLY	0	0.002	0.011	31.955	0.002	0.002	0.000	0.000	0.000	0.000
214	T	220	LEU	0	-0.031	-0.016	33.002	0.003	0.003	0.000	0.000	0.000	0.000
215	T	221	ILE	0	0.039	0.014	28.453	-0.002	-0.002	0.000	0.000	0.000	0.000
216	T	222	ALA	0	0.006	0.017	32.379	0.002	0.002	0.000	0.000	0.000	0.000
217	T	223	TYR	0	-0.038	-0.033	25.253	-0.006	-0.006	0.000	0.000	0.000	0.000
218	T	224	LYS	1	0.858	0.927	31.827	-0.031	-0.031	0.000	0.000	0.000	0.000
219	T	225	ASN	0	-0.028	-0.008	32.870	-0.001	-0.001	0.000	0.000	0.000	0.000
220	T	226	GLY	0	0.024	0.004	28.605	0.003	0.003	0.000	0.000	0.000	0.000
221	T	227	VAL	0	-0.044	-0.014	27.592	-0.003	-0.003	0.000	0.000	0.000	0.000
222	T	228	PRO	0	0.016	0.009	28.103	0.000	0.000	0.000	0.000	0.000	0.000
223	T	229	ILE	0	0.009	0.004	31.027	0.000	0.000	0.000	0.000	0.000	0.000
224	T	230	LYS	1	0.771	0.876	34.237	0.008	0.008	0.000	0.000	0.000	0.000
225	T	231	ILE	0	0.036	0.019	30.644	0.000	0.000	0.000	0.000	0.000	0.000
226	T	232	SER	0	-0.028	-0.026	34.570	0.001	0.001	0.000	0.000	0.000	0.000
227	T	233	TYR	0	0.017	0.007	34.944	-0.003	-0.003	0.000	0.000	0.000	0.000
228	T	234	VAL	0	0.037	0.032	36.922	0.003	0.003	0.000	0.000	0.000	0.000
229	T	235	PRO	0	-0.015	-0.004	38.252	-0.003	-0.003	0.000	0.000	0.000	0.000
230	T	236	VAL	0	-0.042	-0.024	39.303	0.000	0.000	0.000	0.000	0.000	0.000
231	T	237	GLY	0	0.049	0.029	36.482	0.001	0.001	0.000	0.000	0.000	0.000
232	T	238	MET	0	-0.021	-0.009	33.628	0.003	0.003	0.000	0.000	0.000	0.000
233	T	239	LYS	1	0.819	0.916	36.505	0.053	0.053	0.000	0.000	0.000	0.000
234	T	240	HIS	0	0.017	0.000	37.946	0.000	0.000	0.000	0.000	0.000	0.000
235	T	241	VAL	0	0.026	0.028	38.826	0.002	0.002	0.000	0.000	0.000	0.000
236	T	242	ILE	0	0.004	0.003	35.829	0.002	0.002	0.000	0.000	0.000	0.000
237	T	243	LYS	1	0.950	0.978	40.491	0.037	0.037	0.000	0.000	0.000	0.000
238	T	244	ASP	-1	-0.798	-0.864	43.277	-0.026	-0.026	0.000	0.000	0.000	0.000
239	T	245	VAL	0	-0.011	-0.011	42.848	0.001	0.001	0.000	0.000	0.000	0.000
240	T	246	SER	0	-0.063	-0.029	43.748	0.001	0.001	0.000	0.000	0.000	0.000
241	T	247	ALA	0	-0.008	-0.014	45.599	0.001	0.001	0.000	0.000	0.000	0.000
242	T	248	VAL	0	-0.025	-0.013	48.663	0.001	0.001	0.000	0.000	0.000	0.000
243	T	249	LEU	0	-0.032	-0.008	46.107	0.001	0.001	0.000	0.000	0.000	0.000
244	T	250	ASP	-1	-0.836	-0.901	49.734	-0.028	-0.028	0.000	0.000	0.000	0.000
245	T	251	THR	0	0.009	-0.004	44.929	-0.001	-0.001	0.000	0.000	0.000	0.000
246	T	252	SER	0	0.062	0.043	42.901	-0.001	-0.001	0.000	0.000	0.000	0.000
247	T	253	PHE	0	0.022	0.008	35.977	0.001	0.001	0.000	0.000	0.000	0.000
248	T	254	GLU	-1	-0.911	-0.968	36.522	-0.060	-0.060	0.000	0.000	0.000	0.000
249	T	255	GLU	-1	-0.689	-0.810	38.882	-0.036	-0.036	0.000	0.000	0.000	0.000
250	T	256	SER	0	0.007	-0.007	41.330	0.003	0.003	0.000	0.000	0.000	0.000
251	T	257	GLU	-1	-0.803	-0.878	34.175	-0.059	-0.059	0.000	0.000	0.000	0.000
252	T	258	ARG	1	0.866	0.945	36.968	0.034	0.034	0.000	0.000	0.000	0.000
253	T	259	LEU	0	-0.019	0.006	38.014	0.003	0.003	0.000	0.000	0.000	0.000
254	T	260	ILE	0	-0.013	-0.009	36.935	0.003	0.003	0.000	0.000	0.000	0.000
255	T	261	ILE	0	-0.019	-0.007	32.626	0.003	0.003	0.000	0.000	0.000	0.000
256	T	262	THR	0	-0.060	-0.057	35.881	0.003	0.003	0.000	0.000	0.000	0.000
257	T	263	HIS	1	0.824	0.903	37.790	0.021	0.021	0.000	0.000	0.000	0.000
258	T	264	GLY	0	0.018	0.021	39.477	0.002	0.002	0.000	0.000	0.000	0.000
259	T	265	ASN	0	0.034	0.017	39.345	0.002	0.002	0.000	0.000	0.000	0.000
260	T	266	ALA	0	0.029	0.029	39.070	-0.001	-0.001	0.000	0.000	0.000	0.000
261	T	267	VAL	0	-0.025	0.001	41.082	0.000	0.000	0.000	0.000	0.000	0.000
262	T	268	TYR	0	0.080	0.012	43.971	0.000	0.000	0.000	0.000	0.000	0.000
263	T	269	ASN	0	-0.005	-0.019	46.959	0.000	0.000	0.000	0.000	0.000	0.000
264	T	270	ASP	-1	-0.802	-0.849	46.312	0.000	0.000	0.000	0.000	0.000	0.000
265	T	271	LEU	0	-0.063	-0.010	44.208	0.001	0.001	0.000	0.000	0.000	0.000
266	T	272	LYS	1	0.954	0.968	48.230	-0.002	-0.002	0.000	0.000	0.000	0.000
267	T	273	GLU	-1	-0.870	-0.941	49.614	-0.010	-0.010	0.000	0.000	0.000	0.000
268	T	274	GLU	-1	-0.862	-0.938	45.072	-0.011	-0.011	0.000	0.000	0.000	0.000
269	T	275	GLU	-1	-0.916	-0.962	49.122	-0.014	-0.014	0.000	0.000	0.000	0.000
270	T	276	ILE	0	-0.051	-0.026	44.778	0.000	0.000	0.000	0.000	0.000	0.000
271	T	277	GLN	0	0.036	0.011	47.627	-0.001	-0.001	0.000	0.000	0.000	0.000
272	T	278	TYR	0	-0.119	-0.076	45.628	-0.001	-0.001	0.000	0.000	0.000	0.000
273	T	279	ARG	1	0.899	0.937	41.198	0.038	0.038	0.000	0.000	0.000	0.000
274	T	280	GLY	0	0.047	0.036	47.146	-0.001	-0.001	0.000	0.000	0.000	0.000
275	T	281	LEU	0	0.017	-0.005	47.073	-0.002	-0.002	0.000	0.000	0.000	0.000
276	T	282	ASP	-1	-0.805	-0.866	48.312	-0.032	-0.032	0.000	0.000	0.000	0.000
277	T	283	GLY	0	-0.025	-0.009	47.116	-0.001	-0.001	0.000	0.000	0.000	0.000
278	T	284	ASN	0	-0.121	-0.067	47.798	0.000	0.000	0.000	0.000	0.000	0.000
279	T	285	THR	0	-0.034	-0.032	50.573	0.002	0.002	0.000	0.000	0.000	0.000
280	T	286	ILE	0	-0.044	-0.022	49.050	-0.001	-0.001	0.000	0.000	0.000	0.000
281	T	287	LYS	1	0.806	0.898	50.568	0.027	0.027	0.000	0.000	0.000	0.000
282	T	288	THR	0	0.021	-0.004	50.659	-0.001	-0.001	0.000	0.000	0.000	0.000
283	T	289	THR	0	-0.009	0.004	48.024	0.001	0.001	0.000	0.000	0.000	0.000
284	T	290	THR	0	0.024	0.011	49.576	0.000	0.000	0.000	0.000	0.000	0.000
285	T	291	ALA	0	0.083	0.050	45.258	-0.001	-0.001	0.000	0.000	0.000	0.000
286	T	292	LYS	1	0.860	0.946	46.317	0.005	0.005	0.000	0.000	0.000	0.000
287	T	293	LYS	1	0.949	0.977	48.632	0.013	0.013	0.000	0.000	0.000	0.000
288	T	294	LEU	0	0.002	0.010	42.373	-0.001	-0.001	0.000	0.000	0.000	0.000
289	T	295	SER	0	0.039	-0.014	44.181	-0.001	-0.001	0.000	0.000	0.000	0.000
290	T	296	VAL	0	-0.044	0.000	45.183	0.000	0.000	0.000	0.000	0.000	0.000
291	T	297	ILE	0	-0.015	-0.001	45.513	0.000	0.000	0.000	0.000	0.000	0.000
292	T	298	ILE	0	0.003	0.007	40.414	-0.001	-0.001	0.000	0.000	0.000	0.000
293	T	299	HIS	0	-0.050	-0.041	42.932	0.000	0.000	0.000	0.000	0.000	0.000
294	T	300	ALA	0	0.007	0.011	44.487	0.001	0.001	0.000	0.000	0.000	0.000
295	T	301	ARG	1	0.768	0.846	41.782	0.026	0.026	0.000	0.000	0.000	0.000
296	T	302	LEU	0	0.029	0.002	38.059	0.000	0.000	0.000	0.000	0.000	0.000
297	T	303	ARG	1	0.893	0.925	41.403	0.006	0.006	0.000	0.000	0.000	0.000
298	T	304	GLU	-1	-0.800	-0.851	44.028	-0.022	-0.022	0.000	0.000	0.000	0.000
299	T	305	ILE	0	0.003	-0.001	37.817	0.001	0.001	0.000	0.000	0.000	0.000
300	T	306	MET	0	0.030	0.031	36.416	0.001	0.001	0.000	0.000	0.000	0.000
301	T	307	SER	0	-0.023	-0.031	41.169	0.002	0.002	0.000	0.000	0.000	0.000
302	T	308	LYS	1	0.804	0.883	42.845	0.022	0.022	0.000	0.000	0.000	0.000
303	T	309	SER	0	0.015	-0.006	38.650	-0.001	-0.001	0.000	0.000	0.000	0.000
304	T	310	LYS	1	0.882	0.942	40.593	0.000	0.000	0.000	0.000	0.000	0.000
305	T	311	LYS	1	0.789	0.887	42.796	0.014	0.014	0.000	0.000	0.000	0.000
306	T	312	PHE	0	0.027	0.011	35.348	0.001	0.001	0.000	0.000	0.000	0.000
307	T	313	PHE	0	0.018	0.001	38.319	0.000	0.000	0.000	0.000	0.000	0.000
308	T	314	ARG	1	1.013	1.004	40.668	0.006	0.006	0.000	0.000	0.000	0.000
309	T	315	GLU	-1	-0.805	-0.874	42.294	-0.009	-0.009	0.000	0.000	0.000	0.000
310	T	316	VAL	0	-0.047	-0.030	37.305	0.001	0.001	0.000	0.000	0.000	0.000
311	T	317	GLU	-1	-0.989	-0.926	40.524	0.008	0.008	0.000	0.000	0.000	0.000
312	T	318	ALA	0	0.045	0.003	42.518	0.001	0.001	0.000	0.000	0.000	0.000
313	T	319	LYS	1	0.836	0.940	38.788	0.001	0.001	0.000	0.000	0.000	0.000
314	T	320	ILE	0	-0.039	-0.005	36.932	0.002	0.002	0.000	0.000	0.000	0.000
315	T	321	VAL	0	0.026	-0.012	41.078	-0.001	-0.001	0.000	0.000	0.000	0.000
316	T	322	GLU	-1	-0.827	-0.921	38.660	0.035	0.035	0.000	0.000	0.000	0.000
317	T	323	GLU	-1	-0.906	-0.966	43.064	0.024	0.024	0.000	0.000	0.000	0.000
318	T	324	GLY	0	-0.029	0.004	45.357	-0.001	-0.001	0.000	0.000	0.000	0.000
319	T	325	GLU	-1	-0.881	-0.933	44.286	0.014	0.014	0.000	0.000	0.000	0.000
320	T	326	ILE	0	0.019	-0.130	39.138	0.001	0.001	0.000	0.000	0.000	0.000
321	T	327	GLY	0	-0.033	-0.057	36.664	-0.003	-0.003	0.000	0.000	0.000	0.000
322	T	328	ILE	0	-0.064	0.105	37.052	0.002	0.002	0.000	0.000	0.000	0.000
323	T	329	PRO	0	-0.068	-0.038	36.126	0.000	0.000	0.000	0.000	0.000	0.000
324	T	330	GLY	0	0.004	0.001	33.559	0.002	0.002	0.000	0.000	0.000	0.000
325	T	331	GLY	0	-0.027	0.004	34.080	-0.001	-0.001	0.000	0.000	0.000	0.000
326	T	332	VAL	0	-0.050	-0.033	34.409	-0.002	-0.002	0.000	0.000	0.000	0.000
327	T	333	VAL	0	0.035	0.022	27.986	0.001	0.001	0.000	0.000	0.000	0.000
328	T	334	LEU	0	-0.028	-0.009	31.107	-0.006	-0.006	0.000	0.000	0.000	0.000
329	T	335	THR	0	0.052	0.019	26.380	-0.002	-0.002	0.000	0.000	0.000	0.000
330	T	336	GLY	0	0.036	0.013	26.777	0.000	0.000	0.000	0.000	0.000	0.000
331	T	337	GLY	0	0.011	-0.004	28.027	0.004	0.004	0.000	0.000	0.000	0.000
332	T	338	GLY	0	0.045	-0.011	29.492	0.003	0.003	0.000	0.000	0.000	0.000
333	T	339	ALA	0	-0.053	-0.019	29.338	0.004	0.004	0.000	0.000	0.000	0.000
334	T	340	LYS	1	0.828	0.901	25.346	0.061	0.061	0.000	0.000	0.000	0.000
335	T	341	ILE	0	-0.032	0.001	31.264	0.001	0.001	0.000	0.000	0.000	0.000
336	T	342	PRO	0	0.058	0.021	35.044	0.003	0.003	0.000	0.000	0.000	0.000
337	T	343	ARG	1	0.804	0.845	36.504	0.000	0.000	0.000	0.000	0.000	0.000
338	T	344	ILE	0	0.018	0.013	34.397	0.001	0.001	0.000	0.000	0.000	0.000
339	T	345	ASN	0	0.030	-0.007	32.706	-0.002	-0.002	0.000	0.000	0.000	0.000
340	T	346	GLU	-1	-0.875	-0.927	36.803	0.006	0.006	0.000	0.000	0.000	0.000
341	T	347	LEU	0	-0.027	-0.002	40.388	0.001	0.001	0.000	0.000	0.000	0.000
342	T	348	ALA	0	0.023	0.000	37.894	0.000	0.000	0.000	0.000	0.000	0.000
343	T	349	THR	0	0.001	-0.005	39.230	0.001	0.001	0.000	0.000	0.000	0.000
344	T	350	GLU	-1	-0.859	-0.894	41.113	-0.001	-0.001	0.000	0.000	0.000	0.000
345	T	351	VAL	0	-0.005	0.007	42.518	0.000	0.000	0.000	0.000	0.000	0.000
346	T	352	PHE	0	0.010	-0.020	38.005	-0.001	-0.001	0.000	0.000	0.000	0.000
347	T	353	LYS	1	0.778	0.900	42.550	-0.002	-0.002	0.000	0.000	0.000	0.000
348	T	354	SER	0	0.075	0.041	38.858	0.001	0.001	0.000	0.000	0.000	0.000
349	T	355	PRO	0	0.032	0.021	36.425	-0.002	-0.002	0.000	0.000	0.000	0.000
350	T	356	VAL	0	-0.009	-0.011	34.787	-0.002	-0.002	0.000	0.000	0.000	0.000
351	T	357	ARG	1	0.811	0.885	26.212	-0.024	-0.024	0.000	0.000	0.000	0.000
352	T	358	THR	0	0.045	0.020	27.834	-0.003	-0.003	0.000	0.000	0.000	0.000
353	T	359	GLY	0	0.001	-0.003	26.464	0.006	0.006	0.000	0.000	0.000	0.000
354	T	360	CYS	0	-0.053	-0.032	22.519	-0.006	-0.006	0.000	0.000	0.000	0.000
355	T	361	TYR	0	0.053	-0.001	14.503	-0.008	-0.008	0.000	0.000	0.000	0.000
356	T	362	ALA	0	0.015	0.014	19.409	0.017	0.017	0.000	0.000	0.000	0.000
357	T	363	ASN	0	-0.048	-0.029	20.348	0.019	0.019	0.000	0.000	0.000	0.000
358	T	364	SER	0	-0.071	-0.011	19.962	0.003	0.003	0.000	0.000	0.000	0.000
359	T	365	ASP	-1	-0.790	-0.900	21.335	0.087	0.087	0.000	0.000	0.000	0.000
360	T	366	ARG	1	0.802	0.911	16.637	-0.020	-0.020	0.000	0.000	0.000	0.000
361	T	367	PRO	0	-0.006	-0.001	12.929	0.012	0.012	0.000	0.000	0.000	0.000
362	T	368	SER	0	0.036	0.035	14.297	-0.040	-0.040	0.000	0.000	0.000	0.000
363	T	369	ILE	0	-0.050	-0.009	10.446	0.034	0.034	0.000	0.000	0.000	0.000
364	T	370	ILE	0	0.010	0.007	9.343	-0.042	-0.042	0.000	0.000	0.000	0.000
365	T	371	ASN	0	0.003	-0.009	10.694	-0.043	-0.043	0.000	0.000	0.000	0.000
366	T	372	ALA	0	0.060	0.027	13.054	-0.049	-0.049	0.000	0.000	0.000	0.000
367	T	373	ASP	-1	-0.901	-0.944	14.815	0.053	0.053	0.000	0.000	0.000	0.000
368	T	374	GLU	-1	-0.926	-0.956	18.400	-0.078	-0.078	0.000	0.000	0.000	0.000
369	T	375	VAL	0	0.030	0.004	15.378	0.001	0.001	0.000	0.000	0.000	0.000
370	T	376	ALA	0	-0.007	-0.005	16.618	-0.003	-0.003	0.000	0.000	0.000	0.000
371	T	377	ASN	0	-0.036	-0.035	18.378	0.013	0.013	0.000	0.000	0.000	0.000
372	T	378	ASP	-1	-0.704	-0.803	21.228	-0.063	-0.063	0.000	0.000	0.000	0.000
373	T	379	PRO	0	0.019	-0.005	22.242	-0.008	-0.008	0.000	0.000	0.000	0.000
374	T	380	SER	0	-0.186	-0.117	23.722	-0.002	-0.002	0.000	0.000	0.000	0.000
375	T	381	PHE	0	0.032	0.003	17.067	-0.011	-0.011	0.000	0.000	0.000	0.000
376	T	382	ALA	0	-0.011	0.013	18.884	-0.010	-0.010	0.000	0.000	0.000	0.000
377	T	383	ALA	0	0.029	0.016	19.609	0.000	0.000	0.000	0.000	0.000	0.000
378	T	384	ALA	0	-0.020	0.002	16.354	-0.009	-0.009	0.000	0.000	0.000	0.000
379	T	385	PHE	0	0.089	0.048	13.407	-0.038	-0.038	0.000	0.000	0.000	0.000
380	T	386	GLY	0	0.042	0.009	15.454	0.002	0.002	0.000	0.000	0.000	0.000
381	T	387	ASN	0	-0.052	-0.027	16.179	0.034	0.034	0.000	0.000	0.000	0.000
382	T	388	VAL	0	0.016	0.015	10.540	-0.005	-0.005	0.000	0.000	0.000	0.000
383	T	389	PHE	0	-0.026	0.003	11.652	0.024	0.024	0.000	0.000	0.000	0.000
384	T	390	ALA	0	0.033	0.019	15.530	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(T:7:THR)