FMO DATABASE

FMODB ID: 526NZ

Calculation Name: 4R6F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R6F

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4680552.145725
FMO2-HF: Nuclear repulsion	4555174.53889
FMO2-HF: Total energy	-125377.606835
FMO2-MP2: Total energy	-125751.729044

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:THR)

Summations of interaction energy for fragment #1(A:1: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.
-3.585	0.772	6.995	-3.776	-7.573	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	-0.017	-0.017	2.512	-0.550	1.025	1.804	-0.947	-2.433	-0.001
4	A	4	VAL	0	0.005	0.012	3.319	1.013	1.000	0.046	0.185	-0.217	0.000
5	A	5	SER	0	-0.001	0.000	7.007	0.042	0.042	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.012	-0.012	8.418	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.027	-0.015	10.757	0.106	0.106	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.066	0.045	12.163	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.961	0.970	13.068	0.067	0.067	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.066	-0.039	12.787	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.041	0.001	7.759	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.019	-0.014	9.138	0.146	0.146	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.015	-0.004	12.927	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.740	-0.855	15.873	0.150	0.150	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.828	-0.913	18.110	0.142	0.142	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.055	0.033	20.604	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.004	-0.003	12.940	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.010	0.002	15.717	0.039	0.039	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.797	-0.897	16.791	0.145	0.145	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.022	-0.012	17.284	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.014	-0.008	11.951	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.793	0.896	15.250	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.014	0.009	17.409	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.065	-0.032	15.711	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.045	0.016	11.784	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.788	0.896	16.302	-0.276	-0.276	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.792	0.908	14.046	-0.183	-0.183	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.954	0.961	18.788	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.010	-0.004	20.107	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.065	0.038	17.342	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.043	-0.031	16.730	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.837	-0.912	16.673	0.053	0.053	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.012	-0.001	12.603	0.027	0.027	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.004	0.001	9.318	0.061	0.061	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.011	-0.029	6.845	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.035	-0.010	2.167	-1.824	-0.275	3.740	-2.236	-3.052	-0.017
37	A	37	ASN	0	-0.012	-0.008	4.818	0.527	0.628	-0.001	-0.005	-0.094	0.000
38	A	38	GLU	-1	-0.762	-0.845	7.303	0.183	0.183	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.007	0.020	5.366	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.014	0.007	4.979	0.326	0.326	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.069	-0.034	8.342	-0.127	-0.127	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.011	0.001	11.080	-0.093	-0.093	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.755	-0.857	12.440	0.486	0.486	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.036	-0.009	14.842	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.001	-0.001	14.565	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.033	-0.024	17.787	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.019	0.016	20.077	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.051	0.015	22.025	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.050	-0.022	25.205	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.012	-0.011	23.487	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.837	-0.901	24.586	0.101	0.101	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.039	-0.011	19.145	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.863	0.916	21.396	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.033	-0.023	16.838	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.036	0.019	14.884	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.037	0.024	9.797	0.075	0.075	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.064	0.016	9.065	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.015	-0.016	8.593	0.384	0.384	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.026	0.004	6.655	0.167	0.167	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.046	-0.015	2.805	-2.835	-1.690	1.406	-0.773	-1.777	0.008
61	A	61	LEU	0	-0.003	0.007	5.571	-0.203	-0.203	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.044	0.017	6.038	-0.289	-0.289	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.029	-0.024	8.552	-0.185	-0.185	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.043	-0.002	11.526	-0.132	-0.132	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.843	0.894	13.689	-0.410	-0.410	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.033	-0.015	17.148	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.038	0.017	15.399	0.031	0.031	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.049	-0.025	18.962	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.032	0.020	17.565	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.014	0.025	22.166	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.003	-0.002	25.826	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.114	-0.066	23.348	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.861	0.907	24.478	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.019	0.001	19.378	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.034	0.011	21.380	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.767	-0.856	17.557	0.133	0.133	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.035	-0.026	17.498	0.026	0.026	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.052	-0.054	15.870	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.048	-0.025	11.975	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.019	-0.008	11.419	0.104	0.104	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.885	0.939	12.416	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.785	-0.870	9.292	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.023	0.012	9.460	0.051	0.051	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.012	-0.008	11.852	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.027	-0.015	11.869	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.050	-0.013	14.911	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.064	0.039	17.063	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.058	-0.034	20.276	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.036	0.026	18.566	0.029	0.029	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.030	-0.014	21.557	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.053	0.021	19.791	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.020	0.034	23.850	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.004	-0.016	27.241	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.026	-0.012	24.406	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.020	0.010	26.050	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.013	0.018	22.327	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.877	-0.946	26.196	0.045	0.045	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.080	-0.042	25.876	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.027	0.007	23.347	0.013	0.013	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.013	0.004	19.314	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.015	-0.003	21.887	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.026	0.013	20.719	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.055	-0.021	17.444	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.043	-0.003	17.511	0.030	0.030	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.835	-0.892	18.459	0.068	0.068	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.837	0.892	12.733	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.024	0.001	15.150	0.031	0.031	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.012	-0.008	18.039	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.053	-0.021	17.529	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.027	0.006	20.327	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.016	-0.004	21.985	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.041	-0.022	24.501	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.023	0.021	22.659	0.018	0.018	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.038	-0.026	25.259	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.077	0.018	23.758	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.040	0.001	27.440	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.042	-0.027	30.047	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.041	-0.016	26.763	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.005	-0.013	29.866	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.021	0.031	26.947	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.060	0.015	31.032	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.067	-0.029	32.177	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.031	0.008	28.436	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.014	0.016	25.628	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.056	0.031	28.525	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.073	0.034	26.951	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.080	-0.034	23.894	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.049	0.001	24.132	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.829	-0.885	25.774	0.050	0.050	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.740	0.839	21.884	-0.064	-0.064	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.033	0.000	21.587	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.049	0.018	24.612	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.016	-0.017	24.129	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.047	-0.020	25.233	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.043	0.026	27.415	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.037	-0.008	29.095	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.040	0.022	27.730	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.023	-0.010	29.549	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.059	0.021	28.533	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.044	-0.021	31.751	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.021	-0.024	33.667	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.056	-0.014	30.786	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.010	-0.007	34.350	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.020	-0.001	32.252	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.017	-0.002	35.892	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.084	-0.049	35.761	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.049	0.015	34.606	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.002	-0.004	33.792	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.831	-0.936	36.211	0.038	0.038	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.046	-0.041	34.000	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.069	-0.005	31.294	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.008	-0.021	30.950	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.733	-0.831	32.773	0.049	0.049	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.019	-0.013	31.039	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.026	0.004	27.872	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.003	-0.010	31.136	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.030	-0.017	30.006	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.016	0.001	30.950	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.017	-0.007	32.958	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.028	-0.021	33.918	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.047	0.030	33.355	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.022	-0.006	34.234	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.093	0.033	34.403	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.058	-0.022	36.698	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.009	-0.006	37.839	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.026	-0.007	35.168	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.012	-0.009	39.009	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.042	0.013	37.284	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.008	0.013	41.343	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.952	0.970	42.504	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.006	0.004	39.224	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.006	-0.014	42.548	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.788	0.888	46.340	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.047	-0.058	49.121	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.012	-0.001	51.520	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.044	-0.021	44.044	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.009	-0.022	46.350	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.016	0.002	45.781	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.024	0.020	47.048	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.042	-0.004	45.806	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.005	-0.011	39.481	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.011	0.000	42.153	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.016	-0.024	37.115	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.036	-0.021	37.472	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.829	0.902	38.678	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.011	-0.005	38.170	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.036	0.001	34.743	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.030	0.005	37.942	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.080	-0.029	36.171	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.011	0.004	36.344	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.007	0.006	38.420	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.064	-0.030	37.900	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.052	0.033	38.295	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.018	0.004	38.979	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.059	0.022	39.346	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.022	-0.027	41.881	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.013	-0.019	42.377	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.017	-0.017	39.862	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.031	0.030	43.570	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.003	0.001	42.330	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.765	-0.880	47.983	0.028	0.028	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.813	-0.879	50.543	0.024	0.024	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.009	-0.009	48.003	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.005	0.019	46.929	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.925	0.942	50.039	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.885	-0.954	49.773	0.030	0.030	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.030	0.004	44.523	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.031	-0.002	43.990	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.864	0.941	45.715	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.801	-0.896	42.298	0.045	0.045	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.040	-0.003	40.450	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.040	0.003	43.225	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.044	-0.030	41.218	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.039	-0.007	41.830	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.002	0.001	43.103	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.042	-0.021	42.457	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.038	0.024	43.029	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.020	0.004	43.100	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.071	0.026	44.094	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.051	-0.030	46.596	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.014	-0.022	46.497	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.066	-0.029	45.477	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.006	-0.007	49.079	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.019	-0.002	48.945	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.010	0.008	52.988	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.056	-0.027	55.527	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.031	0.020	52.439	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.007	-0.002	54.171	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.829	-0.936	56.009	0.028	0.028	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.016	0.007	55.203	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	MET	0	-0.037	-0.004	50.693	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.017	-0.003	49.775	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.848	-0.900	51.729	0.032	0.032	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.025	0.010	50.811	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.013	0.015	46.557	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	THR	0	0.022	-0.008	49.548	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ASN	0	-0.056	-0.037	46.598	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.019	0.008	47.248	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.007	0.012	47.199	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.040	-0.030	46.624	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.042	0.028	47.525	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.018	-0.005	46.907	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.085	0.027	48.614	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.051	-0.016	50.653	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.002	-0.001	50.590	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.036	-0.013	50.048	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ASN	0	0.020	0.007	53.668	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.019	0.007	54.245	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.000	0.016	58.122	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.957	0.975	61.679	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.014	0.009	58.039	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.031	-0.027	59.499	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.775	0.873	64.381	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	254	HIS	0	-0.043	-0.061	67.735	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.014	0.002	70.697	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.034	-0.014	64.746	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.010	-0.006	67.755	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.021	-0.012	66.677	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.019	0.005	68.424	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.034	-0.007	65.584	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.010	-0.002	59.562	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.053	0.024	61.142	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.014	-0.038	55.833	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.002	0.004	55.488	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.823	0.921	57.616	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.007	-0.008	57.432	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.008	0.026	52.644	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.022	-0.028	55.616	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.023	-0.003	52.281	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.001	0.012	51.364	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.035	0.021	50.997	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.050	-0.026	49.697	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.036	0.026	51.818	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.012	0.004	50.679	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.050	0.016	52.998	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.017	-0.020	54.369	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.014	-0.021	54.521	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.030	-0.026	54.372	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.039	0.031	57.783	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.024	-0.016	58.023	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.757	-0.870	63.025	0.022	0.022	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.810	-0.860	66.063	0.020	0.020	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.018	-0.001	62.977	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.000	0.005	64.738	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.799	0.895	66.708	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.793	-0.914	67.269	0.026	0.026	0.000	0.000	0.000	0.000
287	A	287	VAL	0	-0.059	-0.023	61.696	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	PHE	0	0.065	0.016	59.476	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.839	0.912	62.314	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.763	-0.869	60.498	0.030	0.030	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.027	0.011	56.843	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.008	-0.015	59.397	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.006	-0.002	55.464	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.067	-0.018	55.815	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.002	0.000	54.761	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.050	-0.036	53.677	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.035	0.031	55.270	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.017	0.012	54.023	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.065	0.024	56.928	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.037	-0.028	57.470	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.014	-0.008	57.586	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.047	-0.013	59.076	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	GLN	0	-0.043	-0.026	61.991	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.006	0.015	63.604	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	THR	0	0.058	0.021	67.223	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.061	-0.029	70.430	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.026	0.001	66.391	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	PRO	0	-0.004	0.009	69.257	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	GLN	0	0.044	0.011	71.485	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.079	0.042	71.573	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.076	-0.030	66.128	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.030	-0.002	63.517	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.872	-0.933	66.130	0.025	0.025	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.895	0.953	65.296	-0.028	-0.028	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.012	0.010	61.041	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.006	-0.013	63.147	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.023	-0.016	58.819	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.042	-0.005	59.277	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.875	0.932	57.556	-0.040	-0.040	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.017	-0.001	56.080	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.051	0.024	58.907	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	ASN	0	0.019	0.037	56.649	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.088	0.028	59.947	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.037	-0.025	60.135	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.021	-0.030	60.312	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.003	0.001	62.565	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	GLN	0	0.009	-0.002	65.654	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.004	0.015	66.704	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.017	0.003	70.474	0.000	0.000	0.000	0.000	0.000	0.000

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