FMO DATABASE

FMODB ID: 2NGMR

Calculation Name: 4PMU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PMU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PEU1

Base Structure: X-ray

Registration Date: 2023-09-23

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5898449.535175
FMO2-HF: Nuclear repulsion	5760037.801226
FMO2-HF: Total energy	-138411.733949
FMO2-MP2: Total energy	-138819.773623

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:23:THR)

Summations of interaction energy for fragment #1(A:23: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.
-6.633	-2.961	0.964	-1.679	-2.955	0.001

Interaction energy analysis for fragmet #1(A:23:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.011

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	25	LEU	0	0.056	0.020	3.674	-1.073	0.868	-0.010	-0.935	-0.996	0.003
4	A	26	LYS	1	0.863	0.929	6.187	-1.314	-1.314	0.000	0.000	0.000	0.000
5	A	27	GLN	0	-0.047	-0.021	3.869	-0.667	-0.337	0.003	-0.075	-0.258	0.000
6	A	28	ALA	0	-0.020	-0.017	2.751	-0.494	0.062	0.091	-0.203	-0.444	0.000
7	A	29	TYR	0	-0.028	-0.040	4.703	-0.439	-0.339	-0.001	-0.008	-0.090	0.000
8	A	30	ALA	0	-0.019	0.006	7.991	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	31	GLN	0	-0.051	-0.039	10.026	-0.187	-0.187	0.000	0.000	0.000	0.000
10	A	32	GLY	0	-0.033	-0.003	11.594	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	33	PHE	0	-0.006	-0.006	11.866	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	34	LEU	0	-0.016	0.003	12.482	0.059	0.059	0.000	0.000	0.000	0.000
13	A	35	LEU	0	0.004	-0.001	8.823	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	36	GLY	0	0.001	-0.010	12.435	0.086	0.086	0.000	0.000	0.000	0.000
15	A	37	THR	0	0.003	-0.014	14.837	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	38	ALA	0	-0.007	0.023	16.928	0.041	0.041	0.000	0.000	0.000	0.000
17	A	39	VAL	0	0.012	-0.002	18.739	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	40	ASN	0	0.064	0.028	21.284	0.014	0.014	0.000	0.000	0.000	0.000
19	A	41	ALA	0	0.038	-0.006	24.066	0.017	0.017	0.000	0.000	0.000	0.000
20	A	42	ASP	-1	-0.808	-0.901	24.536	0.050	0.050	0.000	0.000	0.000	0.000
21	A	43	ILE	0	-0.020	0.008	18.856	0.012	0.012	0.000	0.000	0.000	0.000
22	A	44	VAL	0	-0.040	-0.008	21.625	0.025	0.025	0.000	0.000	0.000	0.000
23	A	45	SER	0	-0.073	-0.043	23.494	0.010	0.010	0.000	0.000	0.000	0.000
24	A	46	GLY	0	0.011	0.013	22.332	0.007	0.007	0.000	0.000	0.000	0.000
25	A	47	LYS	1	0.820	0.912	23.032	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	48	ASP	-1	-0.800	-0.876	19.971	0.017	0.017	0.000	0.000	0.000	0.000
27	A	49	ALA	0	0.027	0.003	19.969	0.018	0.018	0.000	0.000	0.000	0.000
28	A	50	ALA	0	0.001	-0.006	16.500	0.041	0.041	0.000	0.000	0.000	0.000
29	A	51	SER	0	-0.052	-0.065	15.112	0.003	0.003	0.000	0.000	0.000	0.000
30	A	52	ALA	0	0.035	0.016	15.415	0.027	0.027	0.000	0.000	0.000	0.000
31	A	53	ALA	0	0.000	0.012	13.489	0.070	0.070	0.000	0.000	0.000	0.000
32	A	54	LEU	0	-0.001	0.001	10.019	0.166	0.166	0.000	0.000	0.000	0.000
33	A	55	VAL	0	-0.012	-0.006	10.857	0.050	0.050	0.000	0.000	0.000	0.000
34	A	56	ALA	0	0.052	0.042	11.859	0.070	0.070	0.000	0.000	0.000	0.000
35	A	57	CYS	0	-0.066	-0.032	7.249	0.265	0.265	0.000	0.000	0.000	0.000
36	A	58	HIS	0	0.014	0.011	5.191	0.649	0.649	0.000	0.000	0.000	0.000
37	A	59	PHE	0	0.012	0.012	8.312	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	60	ASN	0	0.059	0.026	11.386	0.024	0.024	0.000	0.000	0.000	0.000
39	A	61	ALA	0	0.012	0.005	13.344	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	62	VAL	0	0.003	0.015	16.567	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	63	THR	0	-0.003	-0.003	19.051	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	64	ALA	0	0.019	0.014	22.389	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	65	GLU	-1	-0.857	-0.935	23.707	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	66	ASN	0	0.039	0.005	25.928	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	67	VAL	0	0.000	-0.012	27.686	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	68	MET	0	0.008	0.024	28.300	0.006	0.006	0.000	0.000	0.000	0.000
47	A	69	LYS	1	0.873	0.962	29.738	0.000	0.000	0.000	0.000	0.000	0.000
48	A	70	ALA	0	0.055	0.014	33.697	0.004	0.004	0.000	0.000	0.000	0.000
49	A	71	GLU	-1	-0.879	-0.938	36.645	0.006	0.006	0.000	0.000	0.000	0.000
50	A	72	VAL	0	-0.047	-0.017	33.488	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	73	VAL	0	0.001	0.018	34.364	0.003	0.003	0.000	0.000	0.000	0.000
52	A	74	ALA	0	-0.010	-0.016	36.951	0.003	0.003	0.000	0.000	0.000	0.000
53	A	75	PRO	0	0.034	0.031	39.770	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	76	ARG	1	0.954	0.959	41.920	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	77	ARG	1	0.931	0.970	45.425	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	78	GLY	0	0.007	0.001	47.385	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	79	VAL	0	-0.073	-0.024	42.901	0.002	0.002	0.000	0.000	0.000	0.000
58	A	80	GLN	0	-0.024	-0.024	40.375	0.000	0.000	0.000	0.000	0.000	0.000
59	A	81	ASP	-1	-0.844	-0.899	36.972	0.055	0.055	0.000	0.000	0.000	0.000
60	A	82	PHE	0	0.022	0.006	34.675	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	83	SER	0	-0.039	-0.026	33.237	0.008	0.008	0.000	0.000	0.000	0.000
62	A	84	ALA	0	0.039	0.009	30.633	0.009	0.009	0.000	0.000	0.000	0.000
63	A	85	ALA	0	0.003	0.001	29.056	0.008	0.008	0.000	0.000	0.000	0.000
64	A	86	ASP	-1	-0.745	-0.841	28.660	0.108	0.108	0.000	0.000	0.000	0.000
65	A	87	ALA	0	-0.024	-0.003	27.833	0.014	0.014	0.000	0.000	0.000	0.000
66	A	88	PHE	0	0.027	0.004	22.125	0.016	0.016	0.000	0.000	0.000	0.000
67	A	89	VAL	0	0.004	0.003	23.743	0.020	0.020	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.017	-0.007	24.164	0.022	0.022	0.000	0.000	0.000	0.000
69	A	91	TYR	0	-0.043	-0.029	16.885	0.000	0.000	0.000	0.000	0.000	0.000
70	A	92	ALA	0	0.054	0.026	19.518	0.035	0.035	0.000	0.000	0.000	0.000
71	A	93	GLN	0	-0.005	-0.007	19.188	0.034	0.034	0.000	0.000	0.000	0.000
72	A	94	ARG	1	0.895	0.957	20.260	-0.212	-0.212	0.000	0.000	0.000	0.000
73	A	95	ASP	-1	-0.859	-0.915	15.749	0.437	0.437	0.000	0.000	0.000	0.000
74	A	96	ARG	1	0.854	0.921	15.259	-0.453	-0.453	0.000	0.000	0.000	0.000
75	A	97	GLN	0	-0.016	-0.004	14.096	0.023	0.023	0.000	0.000	0.000	0.000
76	A	98	PHE	0	-0.021	-0.011	17.138	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	99	VAL	0	0.004	-0.009	19.151	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	100	VAL	0	-0.032	-0.012	21.340	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	101	GLY	0	0.016	-0.008	23.983	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	102	HIS	0	0.025	0.005	26.691	0.000	0.000	0.000	0.000	0.000	0.000
81	A	103	THR	0	-0.011	-0.023	28.697	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	104	LEU	0	-0.093	-0.029	31.368	0.000	0.000	0.000	0.000	0.000	0.000
83	A	105	VAL	0	-0.005	-0.012	34.645	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	106	TRP	0	0.003	-0.013	32.220	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	107	HIS	0	-0.043	-0.016	35.898	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	108	ASN	0	0.023	0.023	35.514	0.000	0.000	0.000	0.000	0.000	0.000
87	A	109	GLN	0	-0.012	-0.025	33.191	0.000	0.000	0.000	0.000	0.000	0.000
88	A	110	THR	0	0.008	0.006	37.525	0.008	0.008	0.000	0.000	0.000	0.000
89	A	111	PRO	0	-0.032	-0.002	40.160	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	112	GLU	-1	-0.828	-0.927	43.410	0.002	0.002	0.000	0.000	0.000	0.000
91	A	113	TRP	0	-0.093	-0.051	43.904	0.000	0.000	0.000	0.000	0.000	0.000
92	A	114	PHE	0	-0.017	-0.012	40.796	0.002	0.002	0.000	0.000	0.000	0.000
93	A	115	PHE	0	-0.002	-0.004	42.331	0.001	0.001	0.000	0.000	0.000	0.000
94	A	116	THR	0	0.006	0.013	48.195	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	117	THR	0	-0.006	-0.040	51.314	0.002	0.002	0.000	0.000	0.000	0.000
96	A	118	ALA	0	-0.055	-0.044	54.013	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	119	ASP	-1	-0.839	-0.883	55.091	0.011	0.011	0.000	0.000	0.000	0.000
98	A	120	GLY	0	0.016	0.014	55.605	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	121	ARG	1	0.904	0.950	56.108	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	122	PRO	0	0.024	0.012	53.083	0.001	0.001	0.000	0.000	0.000	0.000
101	A	123	ASN	0	-0.036	0.000	48.912	0.001	0.001	0.000	0.000	0.000	0.000
102	A	124	THR	0	0.019	-0.010	52.499	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	125	PRO	0	0.087	0.032	50.709	0.002	0.002	0.000	0.000	0.000	0.000
104	A	126	ALA	0	-0.005	0.002	50.076	0.001	0.001	0.000	0.000	0.000	0.000
105	A	127	GLN	0	0.045	0.036	50.804	0.001	0.001	0.000	0.000	0.000	0.000
106	A	128	GLN	0	0.019	0.008	45.057	0.001	0.001	0.000	0.000	0.000	0.000
107	A	129	LEU	0	0.025	0.005	45.275	0.002	0.002	0.000	0.000	0.000	0.000
108	A	130	GLU	-1	-0.777	-0.838	45.905	0.035	0.035	0.000	0.000	0.000	0.000
109	A	131	ARG	1	0.873	0.956	42.694	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	132	MET	0	-0.017	0.009	41.156	0.003	0.003	0.000	0.000	0.000	0.000
111	A	133	ARG	1	0.776	0.850	41.785	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	134	ALA	0	-0.027	-0.020	42.406	0.004	0.004	0.000	0.000	0.000	0.000
113	A	135	HIS	0	-0.004	0.003	37.090	0.004	0.004	0.000	0.000	0.000	0.000
114	A	136	ILE	0	0.022	0.015	36.859	0.004	0.004	0.000	0.000	0.000	0.000
115	A	137	ALA	0	-0.030	-0.025	37.628	0.006	0.006	0.000	0.000	0.000	0.000
116	A	138	ALA	0	-0.026	-0.001	39.298	0.004	0.004	0.000	0.000	0.000	0.000
117	A	139	VAL	0	-0.010	-0.005	33.501	0.005	0.005	0.000	0.000	0.000	0.000
118	A	140	ALA	0	-0.007	-0.012	33.314	0.007	0.007	0.000	0.000	0.000	0.000
119	A	141	GLY	0	0.018	0.009	33.974	0.007	0.007	0.000	0.000	0.000	0.000
120	A	142	ARG	1	0.775	0.895	34.129	-0.081	-0.081	0.000	0.000	0.000	0.000
121	A	143	TYR	0	-0.071	-0.084	29.849	0.006	0.006	0.000	0.000	0.000	0.000
122	A	144	THR	0	0.083	0.051	30.338	0.006	0.006	0.000	0.000	0.000	0.000
123	A	145	GLY	0	-0.064	-0.038	29.360	0.004	0.004	0.000	0.000	0.000	0.000
124	A	146	LYS	1	0.810	0.910	26.811	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	147	VAL	0	-0.010	-0.009	25.387	0.016	0.016	0.000	0.000	0.000	0.000
126	A	148	GLN	0	0.030	0.029	22.278	0.007	0.007	0.000	0.000	0.000	0.000
127	A	149	ALA	0	-0.038	-0.008	24.414	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	150	TRP	0	0.049	0.021	26.413	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	151	ASP	-1	-0.829	-0.898	26.473	0.029	0.029	0.000	0.000	0.000	0.000
130	A	152	VAL	0	-0.037	-0.017	29.398	0.000	0.000	0.000	0.000	0.000	0.000
131	A	153	VAL	0	-0.011	-0.015	32.980	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	154	ASN	0	0.033	0.014	30.097	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	155	GLU	-1	-0.836	-0.914	31.233	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	156	ILE	0	-0.008	-0.018	33.869	0.001	0.001	0.000	0.000	0.000	0.000
135	A	157	ILE	0	-0.033	-0.005	35.490	0.001	0.001	0.000	0.000	0.000	0.000
136	A	158	ASP	-1	-0.835	-0.926	36.436	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	159	GLU	-1	-0.811	-0.920	34.547	-0.067	-0.067	0.000	0.000	0.000	0.000
138	A	160	ASP	-1	-0.871	-0.906	37.759	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	161	GLY	0	0.012	0.019	38.250	0.001	0.001	0.000	0.000	0.000	0.000
140	A	162	SER	0	-0.092	-0.059	39.303	0.006	0.006	0.000	0.000	0.000	0.000
141	A	163	TYR	0	-0.020	-0.054	39.534	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	164	ARG	1	0.919	0.982	35.629	0.029	0.029	0.000	0.000	0.000	0.000
143	A	165	SER	0	0.007	0.002	41.854	0.004	0.004	0.000	0.000	0.000	0.000
144	A	166	THR	0	-0.024	-0.012	40.096	0.000	0.000	0.000	0.000	0.000	0.000
145	A	167	ASN	0	0.051	0.013	41.880	0.002	0.002	0.000	0.000	0.000	0.000
146	A	168	TRP	0	0.027	-0.001	40.092	0.003	0.003	0.000	0.000	0.000	0.000
147	A	169	VAL	0	0.015	0.012	42.345	0.002	0.002	0.000	0.000	0.000	0.000
148	A	170	GLN	0	-0.018	-0.006	45.018	0.001	0.001	0.000	0.000	0.000	0.000
149	A	171	ARG	1	0.827	0.909	47.728	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	172	VAL	0	-0.038	-0.017	45.455	0.002	0.002	0.000	0.000	0.000	0.000
151	A	173	GLY	0	-0.010	-0.004	48.365	0.001	0.001	0.000	0.000	0.000	0.000
152	A	174	ASP	-1	-0.791	-0.881	47.059	0.001	0.001	0.000	0.000	0.000	0.000
153	A	175	GLY	0	0.009	0.005	43.651	0.002	0.002	0.000	0.000	0.000	0.000
154	A	176	ASP	-1	-0.786	-0.879	42.429	0.001	0.001	0.000	0.000	0.000	0.000
155	A	177	THR	0	-0.075	-0.079	42.835	0.004	0.004	0.000	0.000	0.000	0.000
156	A	178	VAL	0	-0.046	-0.010	40.444	0.003	0.003	0.000	0.000	0.000	0.000
157	A	179	VAL	0	0.026	0.001	36.907	0.004	0.004	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.947	0.970	39.022	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	181	ASN	0	-0.037	-0.023	40.931	0.002	0.002	0.000	0.000	0.000	0.000
160	A	182	ALA	0	0.058	0.026	37.859	0.004	0.004	0.000	0.000	0.000	0.000
161	A	183	PHE	0	0.013	-0.008	32.185	0.005	0.005	0.000	0.000	0.000	0.000
162	A	184	ALA	0	0.032	0.028	37.192	0.006	0.006	0.000	0.000	0.000	0.000
163	A	185	PHE	0	-0.048	-0.045	40.138	0.004	0.004	0.000	0.000	0.000	0.000
164	A	186	ALA	0	0.038	0.010	34.622	0.004	0.004	0.000	0.000	0.000	0.000
165	A	187	GLN	0	0.018	0.018	35.827	0.003	0.003	0.000	0.000	0.000	0.000
166	A	188	ARG	1	0.891	0.950	37.115	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	189	TYR	0	-0.019	-0.025	38.157	0.000	0.000	0.000	0.000	0.000	0.000
168	A	190	ALA	0	0.038	0.028	32.646	0.004	0.004	0.000	0.000	0.000	0.000
169	A	191	PRO	0	0.002	0.019	33.661	0.001	0.001	0.000	0.000	0.000	0.000
170	A	192	ASP	-1	-0.870	-0.942	30.373	0.121	0.121	0.000	0.000	0.000	0.000
171	A	193	ALA	0	-0.015	0.008	28.824	0.009	0.009	0.000	0.000	0.000	0.000
172	A	194	GLN	0	0.001	0.008	23.352	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	195	LEU	0	-0.035	-0.009	28.565	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	196	TYR	0	0.022	-0.016	23.635	0.001	0.001	0.000	0.000	0.000	0.000
175	A	197	TYR	0	-0.014	-0.016	28.844	0.001	0.001	0.000	0.000	0.000	0.000
176	A	198	ASN	0	0.022	0.032	26.066	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	199	ASP	-1	-0.707	-0.847	28.219	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	200	PHE	0	-0.025	0.008	28.017	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	201	ASN	0	-0.041	-0.057	28.628	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	202	ALA	0	0.026	0.027	27.507	0.002	0.002	0.000	0.000	0.000	0.000
181	A	203	TRP	0	0.051	0.026	26.759	0.003	0.003	0.000	0.000	0.000	0.000
182	A	204	ARG	1	0.855	0.934	28.727	0.075	0.075	0.000	0.000	0.000	0.000
183	A	205	PRO	0	0.041	0.019	32.350	0.008	0.008	0.000	0.000	0.000	0.000
184	A	206	ALA	0	0.010	0.001	34.455	0.005	0.005	0.000	0.000	0.000	0.000
185	A	207	LYS	1	0.876	0.943	32.963	0.051	0.051	0.000	0.000	0.000	0.000
186	A	208	ARG	1	0.854	0.926	30.951	0.068	0.068	0.000	0.000	0.000	0.000
187	A	209	GLU	-1	-0.836	-0.921	33.364	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	210	GLY	0	-0.022	-0.014	36.619	0.005	0.005	0.000	0.000	0.000	0.000
189	A	211	ILE	0	-0.009	0.002	31.325	0.006	0.006	0.000	0.000	0.000	0.000
190	A	212	VAL	0	0.023	0.011	33.243	0.007	0.007	0.000	0.000	0.000	0.000
191	A	213	ARG	1	0.858	0.941	35.184	0.028	0.028	0.000	0.000	0.000	0.000
192	A	214	MET	0	0.021	0.027	34.338	0.004	0.004	0.000	0.000	0.000	0.000
193	A	215	VAL	0	0.009	-0.005	32.514	0.005	0.005	0.000	0.000	0.000	0.000
194	A	216	LYS	1	0.951	0.972	35.810	0.016	0.016	0.000	0.000	0.000	0.000
195	A	217	MET	0	-0.076	-0.019	38.337	0.004	0.004	0.000	0.000	0.000	0.000
196	A	218	LEU	0	0.003	0.000	35.720	0.003	0.003	0.000	0.000	0.000	0.000
197	A	219	GLN	0	-0.030	-0.028	33.678	0.000	0.000	0.000	0.000	0.000	0.000
198	A	220	GLN	0	-0.046	-0.017	38.529	0.003	0.003	0.000	0.000	0.000	0.000
199	A	221	ALA	0	-0.035	-0.002	41.744	0.001	0.001	0.000	0.000	0.000	0.000
200	A	222	GLY	0	-0.021	-0.002	40.979	0.002	0.002	0.000	0.000	0.000	0.000
201	A	223	VAL	0	-0.089	-0.036	37.754	0.005	0.005	0.000	0.000	0.000	0.000
202	A	224	ARG	1	0.848	0.928	29.953	-0.089	-0.089	0.000	0.000	0.000	0.000
203	A	225	ILE	0	0.009	-0.019	31.485	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	226	ASP	-1	-0.788	-0.871	27.361	0.086	0.086	0.000	0.000	0.000	0.000
205	A	227	GLY	0	0.017	-0.003	26.385	0.003	0.003	0.000	0.000	0.000	0.000
206	A	228	VAL	0	-0.011	0.011	26.997	0.001	0.001	0.000	0.000	0.000	0.000
207	A	229	GLY	0	-0.013	-0.018	24.333	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	230	MET	0	-0.070	-0.044	23.298	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	231	GLN	0	0.027	-0.010	22.983	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	232	GLY	0	0.003	0.002	21.724	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	233	HIS	1	0.796	0.892	21.933	0.075	0.075	0.000	0.000	0.000	0.000
212	A	234	TRP	0	-0.001	0.013	20.586	0.013	0.013	0.000	0.000	0.000	0.000
213	A	235	GLY	0	0.077	0.041	24.073	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	236	LEU	0	-0.025	-0.010	21.967	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	237	ASN	0	-0.069	-0.041	24.430	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	238	TYR	0	-0.061	-0.004	26.223	0.018	0.018	0.000	0.000	0.000	0.000
217	A	239	PRO	0	0.012	0.009	24.330	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	240	SER	0	0.023	-0.032	25.572	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	241	LEU	0	0.077	0.014	21.263	0.013	0.013	0.000	0.000	0.000	0.000
220	A	242	ARG	1	0.836	0.920	24.641	0.128	0.128	0.000	0.000	0.000	0.000
221	A	243	ASP	-1	-0.838	-0.888	27.750	-0.103	-0.103	0.000	0.000	0.000	0.000
222	A	244	ILE	0	-0.015	-0.004	21.787	0.012	0.012	0.000	0.000	0.000	0.000
223	A	245	GLU	-1	-0.806	-0.856	23.861	-0.130	-0.130	0.000	0.000	0.000	0.000
224	A	246	ASP	-1	-0.812	-0.915	24.915	-0.080	-0.080	0.000	0.000	0.000	0.000
225	A	247	ALA	0	-0.065	-0.026	26.747	0.013	0.013	0.000	0.000	0.000	0.000
226	A	248	ILE	0	0.016	0.000	21.109	0.011	0.011	0.000	0.000	0.000	0.000
227	A	249	ASP	-1	-0.800	-0.895	25.211	-0.059	-0.059	0.000	0.000	0.000	0.000
228	A	250	ALA	0	-0.012	-0.003	27.506	0.011	0.011	0.000	0.000	0.000	0.000
229	A	251	TYR	0	-0.012	-0.034	26.768	0.010	0.010	0.000	0.000	0.000	0.000
230	A	252	ALA	0	0.061	0.031	25.481	0.009	0.009	0.000	0.000	0.000	0.000
231	A	253	ALA	0	-0.062	-0.021	27.491	0.009	0.009	0.000	0.000	0.000	0.000
232	A	254	LEU	0	-0.058	-0.033	30.865	0.003	0.003	0.000	0.000	0.000	0.000
233	A	255	GLY	0	0.017	0.022	30.159	0.005	0.005	0.000	0.000	0.000	0.000
234	A	256	VAL	0	-0.064	-0.018	28.433	0.009	0.009	0.000	0.000	0.000	0.000
235	A	257	LYS	1	0.853	0.904	23.274	-0.106	-0.106	0.000	0.000	0.000	0.000
236	A	258	VAL	0	0.024	0.023	22.723	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	259	MET	0	-0.042	-0.023	20.361	0.017	0.017	0.000	0.000	0.000	0.000
238	A	260	ILE	0	0.025	0.029	18.196	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	261	THR	0	-0.011	-0.035	18.884	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.844	-0.913	20.977	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	263	LEU	0	-0.020	-0.004	15.682	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.793	-0.897	18.661	-0.153	-0.153	0.000	0.000	0.000	0.000
243	A	265	ILE	0	-0.021	-0.005	18.590	0.014	0.014	0.000	0.000	0.000	0.000
244	A	266	ASP	-1	-0.763	-0.863	21.189	-0.167	-0.167	0.000	0.000	0.000	0.000
245	A	267	VAL	0	0.043	0.003	21.908	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	268	LEU	0	-0.043	-0.002	25.091	0.002	0.002	0.000	0.000	0.000	0.000
247	A	269	PRO	0	-0.003	-0.008	28.579	0.003	0.003	0.000	0.000	0.000	0.000
248	A	270	LEU	0	0.017	0.018	31.983	0.007	0.007	0.000	0.000	0.000	0.000
249	A	271	THR	0	0.003	-0.020	29.028	0.005	0.005	0.000	0.000	0.000	0.000
250	A	272	LYS	1	0.909	0.985	27.022	0.186	0.186	0.000	0.000	0.000	0.000
251	A	273	GLU	-1	-0.861	-0.931	28.222	-0.166	-0.166	0.000	0.000	0.000	0.000
252	A	274	GLY	0	-0.009	-0.010	30.559	0.004	0.004	0.000	0.000	0.000	0.000
253	A	275	GLN	0	-0.005	0.012	28.644	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	276	ILE	0	-0.017	-0.014	30.839	0.007	0.007	0.000	0.000	0.000	0.000
255	A	277	ILE	0	0.030	0.021	33.135	0.001	0.001	0.000	0.000	0.000	0.000
256	A	278	GLY	0	0.012	0.011	35.502	0.000	0.000	0.000	0.000	0.000	0.000
257	A	279	THR	0	0.037	0.011	37.466	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	280	GLY	0	0.006	0.005	39.863	0.001	0.001	0.000	0.000	0.000	0.000
259	A	281	MET	0	0.009	-0.002	36.285	0.000	0.000	0.000	0.000	0.000	0.000
260	A	282	ALA	0	0.025	0.014	38.332	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	283	HIS	0	0.000	0.019	39.384	0.002	0.002	0.000	0.000	0.000	0.000
262	A	284	LYS	1	1.032	1.001	41.955	0.040	0.040	0.000	0.000	0.000	0.000
263	A	285	GLN	0	-0.045	-0.036	43.569	0.001	0.001	0.000	0.000	0.000	0.000
264	A	286	PHE	0	0.012	0.002	39.078	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	287	GLN	0	-0.023	-0.014	36.935	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	288	LEU	0	-0.042	0.001	40.644	0.001	0.001	0.000	0.000	0.000	0.000
267	A	289	PRO	0	0.033	0.010	41.685	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	290	GLU	-1	-0.906	-0.966	40.928	-0.072	-0.072	0.000	0.000	0.000	0.000
269	A	291	PHE	0	0.026	0.020	39.934	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	292	LYS	1	0.842	0.922	34.289	0.085	0.085	0.000	0.000	0.000	0.000
271	A	293	ARG	1	0.912	0.941	36.153	0.077	0.077	0.000	0.000	0.000	0.000
272	A	294	PHE	0	-0.003	0.013	36.226	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	295	LEU	0	0.014	-0.005	34.333	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	296	ASP	-1	-0.753	-0.854	31.101	-0.128	-0.128	0.000	0.000	0.000	0.000
275	A	297	PRO	0	0.000	0.008	30.266	0.004	0.004	0.000	0.000	0.000	0.000
276	A	298	TYR	0	0.015	0.002	26.747	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.892	0.931	27.555	0.104	0.104	0.000	0.000	0.000	0.000
278	A	300	ASP	-1	-0.932	-0.954	28.663	-0.136	-0.136	0.000	0.000	0.000	0.000
279	A	301	GLY	0	0.013	0.016	25.075	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	302	LEU	0	-0.066	-0.029	20.480	0.009	0.009	0.000	0.000	0.000	0.000
281	A	303	PRO	0	0.009	0.010	23.039	-0.020	-0.020	0.000	0.000	0.000	0.000
282	A	304	ALA	0	0.021	0.003	21.966	-0.022	-0.022	0.000	0.000	0.000	0.000
283	A	305	ASP	-1	-0.876	-0.942	21.668	-0.300	-0.300	0.000	0.000	0.000	0.000
284	A	306	VAL	0	0.040	0.018	22.987	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	307	GLN	0	0.011	-0.006	17.336	-0.054	-0.054	0.000	0.000	0.000	0.000
286	A	308	ALA	0	-0.017	-0.003	18.120	-0.063	-0.063	0.000	0.000	0.000	0.000
287	A	309	GLN	0	0.014	0.004	19.011	-0.021	-0.021	0.000	0.000	0.000	0.000
288	A	310	LEU	0	-0.015	-0.001	17.300	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	311	ARG	1	0.841	0.888	13.782	0.597	0.597	0.000	0.000	0.000	0.000
290	A	312	ASP	-1	-0.837	-0.893	15.488	-0.576	-0.576	0.000	0.000	0.000	0.000
291	A	313	ARG	1	0.777	0.867	17.698	0.270	0.270	0.000	0.000	0.000	0.000
292	A	314	TYR	0	0.002	-0.040	13.770	0.023	0.023	0.000	0.000	0.000	0.000
293	A	315	ALA	0	-0.004	0.007	13.261	0.000	0.000	0.000	0.000	0.000	0.000
294	A	316	GLU	-1	-0.825	-0.908	14.315	-0.292	-0.292	0.000	0.000	0.000	0.000
295	A	317	LEU	0	-0.034	-0.011	16.910	0.049	0.049	0.000	0.000	0.000	0.000
296	A	318	PHE	0	0.044	0.008	11.672	0.043	0.043	0.000	0.000	0.000	0.000
297	A	319	ALA	0	0.002	0.015	13.689	0.032	0.032	0.000	0.000	0.000	0.000
298	A	320	LEU	0	-0.075	-0.027	14.834	0.055	0.055	0.000	0.000	0.000	0.000
299	A	321	PHE	0	0.015	-0.021	14.586	0.045	0.045	0.000	0.000	0.000	0.000
300	A	322	TRP	0	0.016	0.021	11.014	0.084	0.084	0.000	0.000	0.000	0.000
301	A	323	ARG	1	0.821	0.888	14.026	0.233	0.233	0.000	0.000	0.000	0.000
302	A	324	LYS	1	0.754	0.871	17.200	0.132	0.132	0.000	0.000	0.000	0.000
303	A	325	ARG	1	0.956	0.983	14.082	0.093	0.093	0.000	0.000	0.000	0.000
304	A	326	ASP	-1	-0.899	-0.936	16.837	0.037	0.037	0.000	0.000	0.000	0.000
305	A	327	LYS	1	0.794	0.881	19.959	0.053	0.053	0.000	0.000	0.000	0.000
306	A	328	ILE	0	-0.059	-0.019	17.487	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	329	ALA	0	0.024	0.023	18.000	0.018	0.018	0.000	0.000	0.000	0.000
308	A	330	ARG	1	0.896	0.937	16.475	-0.025	-0.025	0.000	0.000	0.000	0.000
309	A	331	VAL	0	-0.002	0.014	14.026	-0.033	-0.033	0.000	0.000	0.000	0.000
310	A	332	SER	0	-0.062	-0.036	14.698	0.047	0.047	0.000	0.000	0.000	0.000
311	A	333	VAL	0	0.044	0.044	14.256	-0.026	-0.026	0.000	0.000	0.000	0.000
312	A	334	TRP	0	-0.009	-0.003	16.786	0.052	0.052	0.000	0.000	0.000	0.000
313	A	335	GLY	0	0.001	-0.023	18.477	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	336	VAL	0	-0.017	-0.004	13.928	-0.030	-0.030	0.000	0.000	0.000	0.000
315	A	337	SER	0	-0.005	-0.037	15.687	-0.084	-0.084	0.000	0.000	0.000	0.000
316	A	338	ASP	-1	-0.763	-0.894	17.652	-0.286	-0.286	0.000	0.000	0.000	0.000
317	A	339	ASP	-1	-0.894	-0.923	20.374	-0.099	-0.099	0.000	0.000	0.000	0.000
318	A	340	MET	0	-0.050	-0.004	20.843	0.018	0.018	0.000	0.000	0.000	0.000
319	A	341	SER	0	0.019	0.018	22.139	0.015	0.015	0.000	0.000	0.000	0.000
320	A	342	TRP	0	0.007	-0.013	23.723	0.009	0.009	0.000	0.000	0.000	0.000
321	A	343	LYS	1	0.832	0.905	24.497	0.144	0.144	0.000	0.000	0.000	0.000
322	A	344	ASN	0	-0.057	-0.037	24.390	-0.023	-0.023	0.000	0.000	0.000	0.000
323	A	345	ASP	-1	-0.832	-0.912	28.135	-0.067	-0.067	0.000	0.000	0.000	0.000
324	A	346	TYR	0	-0.053	-0.008	30.253	0.009	0.009	0.000	0.000	0.000	0.000
325	A	347	PRO	0	-0.028	-0.032	30.179	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	348	VAL	0	-0.046	-0.041	32.985	0.006	0.006	0.000	0.000	0.000	0.000
327	A	349	PRO	0	0.025	0.023	33.154	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	350	GLY	0	0.037	0.015	33.400	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	351	ARG	1	0.757	0.871	30.378	0.121	0.121	0.000	0.000	0.000	0.000
330	A	352	THR	0	-0.009	-0.005	26.052	0.005	0.005	0.000	0.000	0.000	0.000
331	A	353	ASN	0	-0.008	-0.012	24.949	-0.033	-0.033	0.000	0.000	0.000	0.000
332	A	354	TYR	0	-0.029	-0.033	20.617	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	355	PRO	0	0.022	0.026	20.410	-0.033	-0.033	0.000	0.000	0.000	0.000
334	A	356	LEU	0	0.006	0.025	16.949	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	357	LEU	0	0.023	0.003	10.997	-0.033	-0.033	0.000	0.000	0.000	0.000
336	A	358	PHE	0	0.011	0.002	9.121	-0.135	-0.135	0.000	0.000	0.000	0.000
337	A	359	ASP	-1	-0.781	-0.897	14.285	-0.255	-0.255	0.000	0.000	0.000	0.000
338	A	360	ARG	1	0.883	0.940	17.126	0.211	0.211	0.000	0.000	0.000	0.000
339	A	361	ASN	0	-0.079	-0.033	17.213	0.070	0.070	0.000	0.000	0.000	0.000
340	A	362	HIS	1	0.818	0.911	14.738	0.098	0.098	0.000	0.000	0.000	0.000
341	A	363	GLN	0	0.052	0.038	12.195	0.025	0.025	0.000	0.000	0.000	0.000
342	A	364	PRO	0	0.003	-0.009	8.092	0.032	0.032	0.000	0.000	0.000	0.000
343	A	365	LYS	1	0.808	0.909	10.767	0.493	0.493	0.000	0.000	0.000	0.000
344	A	366	PRO	0	0.026	0.004	11.243	-0.155	-0.155	0.000	0.000	0.000	0.000
345	A	367	ALA	0	-0.008	-0.003	12.157	-0.062	-0.062	0.000	0.000	0.000	0.000
346	A	368	LEU	0	0.001	0.004	7.181	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	369	ASP	-1	-0.890	-0.946	6.832	-2.454	-2.454	0.000	0.000	0.000	0.000
348	A	370	ALA	0	-0.022	-0.011	7.673	-0.217	-0.217	0.000	0.000	0.000	0.000
349	A	371	VAL	0	-0.001	0.005	8.317	0.008	0.008	0.000	0.000	0.000	0.000
350	A	372	VAL	0	0.006	-0.001	2.505	-0.970	-0.334	0.882	-0.452	-1.065	-0.002
351	A	373	ALA	0	0.007	0.014	4.690	-0.375	-0.266	-0.001	-0.006	-0.102	0.000
352	A	374	VAL	0	-0.028	-0.016	6.951	0.318	0.318	0.000	0.000	0.000	0.000
353	A	375	PRO	0	-0.020	-0.011	6.471	0.159	0.159	0.000	0.000	0.000	0.000
354	A	376	SER	0	-0.050	-0.020	7.189	0.035	0.035	0.000	0.000	0.000	0.000
355	A	377	ALA	0	-0.052	-0.006	8.824	0.161	0.161	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:THR)