FMO DATABASE

FMODB ID: 49ZLN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4678904.678062
FMO2-HF: Nuclear repulsion	4553527.756285
FMO2-HF: Total energy	-125376.921777
FMO2-MP2: Total energy	-125751.175577

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.
-5.728	-0.225	5.81	-3.755	-7.557	-0.008

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 : -0.036 / 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	3	THR	0	-0.021	-0.020	2.477	-0.655	1.182	1.681	-1.001	-2.517	-0.001
4	A	4	VAL	0	0.009	0.013	3.335	0.934	0.919	0.041	0.183	-0.209	0.000
5	A	5	SER	0	-0.018	-0.006	6.950	0.018	0.018	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.001	-0.008	8.217	-0.070	-0.070	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.021	-0.003	10.615	0.101	0.101	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.082	0.043	12.059	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.960	0.969	12.959	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.067	-0.038	12.757	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.041	-0.002	7.837	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.042	-0.020	9.144	0.118	0.118	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.002	0.005	13.192	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.761	-0.875	16.267	0.147	0.147	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.871	-0.949	18.184	0.126	0.126	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.055	0.035	20.245	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.002	-0.003	12.920	0.018	0.018	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.019	0.000	15.486	0.034	0.034	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.812	-0.901	16.560	0.145	0.145	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.009	-0.007	17.414	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.010	0.004	11.891	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.784	0.885	15.164	-0.134	-0.134	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.011	0.010	17.230	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.059	-0.032	15.608	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.023	0.007	11.785	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.807	0.919	16.255	-0.270	-0.270	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.778	0.896	13.412	-0.204	-0.204	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.967	0.971	18.818	-0.085	-0.085	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.006	-0.010	19.967	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.081	0.041	17.343	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.050	-0.029	16.654	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.836	-0.921	16.463	0.056	0.056	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.025	-0.004	12.476	0.023	0.023	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.017	-0.009	9.213	0.057	0.057	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.001	-0.029	6.749	-0.136	-0.136	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.075	0.015	2.189	-3.670	-1.582	3.305	-2.179	-3.214	-0.014
37	A	37	ASN	0	-0.006	-0.006	4.381	0.549	0.673	-0.001	-0.027	-0.096	0.000
38	A	38	GLU	-1	-0.763	-0.848	7.056	0.228	0.228	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.023	0.028	5.424	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.003	-0.001	5.131	0.261	0.261	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.077	-0.034	8.419	-0.149	-0.149	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.005	0.006	10.953	-0.114	-0.114	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.755	-0.865	12.078	0.498	0.498	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.029	-0.007	14.710	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.006	0.000	14.430	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.023	-0.017	17.670	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.004	0.004	20.099	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.070	0.030	21.971	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.083	-0.040	25.020	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.002	-0.004	23.115	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.860	-0.916	24.330	0.101	0.101	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.033	-0.003	18.998	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.950	0.973	21.630	-0.122	-0.122	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.027	-0.013	17.186	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.016	0.008	14.887	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.064	0.046	9.926	0.074	0.074	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.038	-0.006	9.291	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.009	-0.005	8.494	0.305	0.305	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.029	-0.001	6.935	0.131	0.131	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.066	-0.024	2.850	-2.669	-1.216	0.785	-0.731	-1.506	0.007
61	A	61	LEU	0	0.022	0.016	5.384	-0.141	-0.125	-0.001	0.000	-0.015	0.000
62	A	62	PRO	0	0.025	0.014	5.582	-0.283	-0.283	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.017	-0.011	8.331	-0.222	-0.222	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.062	-0.016	11.211	-0.135	-0.135	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.865	0.907	13.274	-0.406	-0.406	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.051	-0.024	16.815	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.050	0.021	15.535	0.027	0.027	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.053	-0.031	18.863	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.027	0.016	17.523	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.011	0.019	22.075	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.005	25.856	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.106	-0.044	23.086	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.853	0.900	24.381	-0.104	-0.104	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.039	-0.018	19.704	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.070	0.021	22.037	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.788	-0.876	17.601	0.160	0.160	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.037	-0.021	17.702	0.026	0.026	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.040	-0.033	16.024	0.029	0.029	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.041	-0.022	12.159	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.017	-0.016	11.620	0.107	0.107	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.884	0.939	11.820	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.846	-0.920	9.007	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.028	0.008	9.472	0.034	0.034	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.015	-0.009	11.679	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.029	-0.012	11.703	-0.104	-0.104	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.059	-0.016	14.912	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.064	0.041	16.977	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.041	-0.024	20.254	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.054	0.032	18.675	0.028	0.028	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.050	-0.031	21.656	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.037	0.011	20.027	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.033	-0.014	24.064	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.001	-0.010	27.317	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.047	-0.017	24.444	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.005	-0.004	26.292	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.014	0.004	22.741	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.871	-0.930	26.524	0.049	0.049	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.059	-0.042	26.025	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.004	-0.001	23.445	0.012	0.012	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.011	0.002	19.321	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.059	0.025	21.932	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.014	-0.001	20.216	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.045	-0.013	17.395	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.030	-0.005	17.551	0.026	0.026	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.842	-0.897	18.304	0.043	0.043	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.908	0.945	13.137	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.039	0.001	15.141	0.022	0.022	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.024	-0.002	17.939	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.056	-0.023	17.209	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.032	0.000	20.179	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.002	0.001	21.838	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.021	-0.010	24.355	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.035	0.027	22.633	0.018	0.018	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.030	0.000	25.284	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.054	0.015	23.814	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.027	-0.009	27.501	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.039	-0.024	30.078	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.047	-0.021	27.005	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.017	0.006	30.087	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.010	0.009	27.066	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.077	0.019	31.177	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.054	-0.028	31.977	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.017	0.000	28.347	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.014	0.021	25.538	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.056	0.027	28.525	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.078	0.031	27.277	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.076	-0.021	24.095	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.018	-0.017	24.149	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.833	-0.899	25.600	0.038	0.038	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.769	0.863	21.780	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.056	-0.014	21.585	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.052	0.021	24.556	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.016	-0.011	24.140	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.052	-0.013	25.138	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.040	0.018	27.167	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.027	-0.002	28.854	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.046	0.028	27.742	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.009	0.000	29.451	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.087	0.037	28.954	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.064	-0.032	31.900	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.029	-0.020	33.641	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.042	-0.011	30.839	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.004	0.013	34.457	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.022	-0.011	32.069	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.005	-0.013	35.846	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.087	-0.041	35.702	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.064	0.026	34.817	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.023	-0.016	33.597	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.867	-0.951	36.080	0.033	0.033	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.017	-0.017	33.869	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.061	-0.007	31.123	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.021	-0.033	30.882	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.762	-0.849	32.857	0.042	0.042	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.010	-0.008	31.289	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.021	0.015	27.905	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.003	-0.008	31.100	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.032	-0.024	29.652	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.026	0.005	30.875	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.008	0.001	32.872	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.033	-0.015	33.658	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.036	0.017	33.318	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.011	0.000	34.149	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.071	0.028	34.408	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.053	-0.018	36.841	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.001	0.003	37.709	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.030	-0.012	35.277	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.017	-0.012	38.953	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.046	0.013	37.498	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.002	0.026	41.535	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.969	0.973	42.995	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.009	-0.010	39.339	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.008	-0.011	42.837	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.788	0.894	46.531	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.065	-0.060	49.255	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.000	-0.002	51.560	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.058	-0.021	44.214	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.009	-0.009	46.821	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.022	-0.006	45.977	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	0.012	46.692	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.030	-0.011	45.739	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.012	0.002	39.399	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.008	-0.019	42.553	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.018	-0.009	37.321	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.058	-0.031	37.647	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.829	0.901	38.640	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.021	-0.002	38.305	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.042	-0.001	35.039	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.020	-0.004	38.139	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.067	-0.029	35.771	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.014	0.016	36.258	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.021	0.001	38.161	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.055	-0.024	37.937	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.059	0.038	38.195	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.014	0.006	38.869	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.050	0.016	39.459	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.043	-0.037	41.919	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.001	-0.008	42.264	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.022	-0.035	40.022	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.026	0.021	43.648	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.001	-0.008	42.317	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.764	-0.877	47.906	0.026	0.026	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.841	-0.888	50.253	0.022	0.022	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.010	-0.013	48.163	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.023	0.029	46.570	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.935	0.955	49.717	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.878	-0.952	49.523	0.026	0.026	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.017	0.013	44.300	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.009	-0.018	44.058	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.887	0.959	45.963	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.799	-0.895	42.453	0.039	0.039	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.046	-0.006	40.624	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.054	0.009	43.411	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.071	-0.044	41.177	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.039	0.000	41.744	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.014	-0.004	43.008	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.022	-0.002	42.474	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.053	0.032	43.113	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.026	-0.002	43.166	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.059	0.020	44.258	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.058	-0.035	46.299	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.009	-0.005	46.714	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.066	-0.024	45.455	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.028	-0.005	49.049	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.011	-0.008	48.891	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.036	0.010	53.034	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.049	-0.021	55.597	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.039	0.028	52.535	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.014	-0.003	54.657	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.836	-0.946	56.479	0.026	0.026	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.012	0.001	55.453	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	MET	0	-0.032	0.004	50.589	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.005	-0.008	49.867	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.841	-0.900	51.837	0.029	0.029	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.008	-0.004	50.944	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.023	0.018	46.597	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	THR	0	0.023	-0.007	49.498	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ASN	0	-0.061	-0.029	46.501	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.006	0.021	47.066	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.030	0.004	47.337	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.056	-0.027	46.470	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.045	0.026	47.647	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.006	0.004	46.935	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.058	0.015	48.838	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.049	-0.014	50.437	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.013	0.003	50.870	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.034	-0.011	50.108	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ASN	0	0.003	-0.004	53.734	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.037	0.013	54.566	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.013	0.028	58.334	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.970	0.976	61.869	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.003	0.003	58.236	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.044	-0.034	59.871	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.793	0.886	64.641	-0.020	-0.020	0.000	0.000	0.000	0.000
254	A	254	HIS	0	-0.034	-0.050	67.918	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.013	-0.008	70.896	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.048	-0.021	64.902	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	PRO	0	-0.003	0.026	67.718	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	-0.024	66.889	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.004	-0.003	68.927	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.026	-0.014	65.618	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.005	0.014	59.618	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.034	-0.003	61.577	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.007	-0.022	55.973	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.023	0.002	55.643	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.832	0.929	57.729	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.015	-0.008	57.297	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.017	0.008	52.698	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.011	-0.001	55.620	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.052	-0.028	51.893	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.001	0.020	51.283	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.031	0.010	51.083	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.056	-0.028	50.051	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.060	0.039	51.775	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.021	0.007	50.650	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.049	0.016	53.186	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.030	-0.026	54.249	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.008	-0.015	54.854	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.032	-0.031	54.525	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.023	0.014	57.979	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.025	-0.010	58.308	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.747	-0.866	63.145	0.021	0.021	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.825	-0.869	66.161	0.019	0.019	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.013	-0.012	63.275	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.018	0.009	64.987	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.865	0.939	67.017	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.841	-0.940	67.442	0.024	0.024	0.000	0.000	0.000	0.000
287	A	287	VAL	0	-0.041	-0.011	61.644	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	PHE	0	0.043	0.000	59.709	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.859	0.922	62.611	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.788	-0.878	60.401	0.028	0.028	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.027	0.007	57.006	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.016	-0.008	59.537	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.003	-0.003	55.388	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.053	-0.010	55.596	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.019	-0.014	54.955	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.016	-0.010	53.794	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.028	0.025	55.544	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.012	0.011	53.993	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.048	0.013	57.144	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.029	-0.023	57.347	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.001	-0.006	57.407	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.045	-0.005	59.108	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	GLN	0	-0.042	-0.032	62.077	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.012	0.015	63.778	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	THR	0	0.083	0.022	67.371	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.057	-0.029	70.718	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.011	-0.003	66.661	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	PRO	0	-0.005	0.017	69.453	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	GLN	0	0.066	0.020	71.613	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.081	0.025	71.934	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.077	-0.021	66.339	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.012	-0.014	63.812	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.911	-0.953	66.471	0.024	0.024	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.926	0.969	65.821	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.030	-0.004	61.308	0.001	0.001	0.000	0.000	0.000	0.000
316	A	316	THR	0	0.014	-0.006	63.197	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.044	-0.020	58.961	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.025	0.005	59.575	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.898	0.940	57.324	-0.039	-0.039	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.024	-0.010	56.408	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.057	0.036	58.881	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	ASN	0	0.009	0.030	56.905	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.071	0.020	60.326	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.041	-0.033	60.215	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.020	-0.031	60.744	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.014	0.002	62.697	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	GLN	0	-0.012	-0.016	65.670	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.002	0.009	66.799	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	GLN	0	0.012	0.018	70.516	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)