FMO DATABASE

FMODB ID: 14M3Z

Calculation Name: 3HGT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HGT

Chain ID: A

ChEMBL ID:

UniProt ID: Q06623

Base Structure: X-ray

Registration Date: 2023-06-19

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4316851.177196
FMO2-HF: Nuclear repulsion	4199903.982485
FMO2-HF: Total energy	-116947.194711
FMO2-MP2: Total energy	-117286.270501

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:27:THR)

Summations of interaction energy for fragment #1(A:27: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.
-11.007	-5.864	13.839	-7.189	-11.791	0.03

Interaction energy analysis for fragmet #1(A:27:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.014

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	29	GLY	0	0.022	0.025	3.765	-4.311	0.255	-0.029	-2.381	-2.156	0.008
4	A	30	ASP	-1	-0.887	-0.920	4.112	0.523	0.739	-0.001	-0.020	-0.194	0.000
5	A	31	TYR	0	0.030	0.017	2.158	-2.283	-0.990	4.466	-1.694	-4.065	0.005
6	A	32	TRP	0	-0.028	-0.013	5.780	-0.928	-0.928	0.000	0.000	0.000	0.000
7	A	33	LEU	0	0.053	0.007	8.877	0.345	0.345	0.000	0.000	0.000	0.000
8	A	34	PRO	0	-0.004	0.010	11.065	-0.204	-0.204	0.000	0.000	0.000	0.000
9	A	35	THR	0	0.042	0.025	14.071	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	36	THR	0	-0.005	-0.007	17.720	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	37	MET	0	-0.081	-0.016	21.033	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	38	SER	0	0.050	0.011	24.257	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	39	LEU	0	0.017	0.003	27.703	0.003	0.003	0.000	0.000	0.000	0.000
14	A	40	TYR	0	0.073	0.021	30.528	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	41	GLN	0	0.071	0.035	24.408	0.009	0.009	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.870	0.951	25.321	-0.270	-0.270	0.000	0.000	0.000	0.000
17	A	43	GLU	-1	-0.898	-0.940	28.748	0.144	0.144	0.000	0.000	0.000	0.000
18	A	44	LEU	0	-0.004	0.001	31.004	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	45	THR	0	-0.035	-0.022	26.590	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	46	ASP	-1	-0.828	-0.908	29.858	0.138	0.138	0.000	0.000	0.000	0.000
21	A	47	GLN	0	-0.020	-0.006	32.154	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	48	ILE	0	-0.028	-0.016	30.279	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	49	VAL	0	-0.001	-0.023	29.777	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	50	SER	0	0.000	-0.006	32.727	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	51	LEU	0	-0.045	-0.023	36.311	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	52	HIS	0	-0.059	-0.016	34.241	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	53	TYR	0	0.022	0.009	36.268	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	54	SER	0	0.023	0.005	37.431	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	55	ASP	-1	-0.825	-0.892	36.839	0.064	0.064	0.000	0.000	0.000	0.000
30	A	56	ILE	0	0.005	-0.007	32.540	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	57	LEU	0	-0.011	-0.005	35.003	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	58	ARG	1	0.847	0.915	37.499	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	59	TYR	0	-0.053	-0.032	30.060	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	60	PHE	0	-0.029	-0.031	29.155	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	61	GLU	-1	-0.873	-0.907	35.061	0.047	0.047	0.000	0.000	0.000	0.000
36	A	62	THR	0	-0.083	-0.014	38.783	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	63	SER	0	-0.031	-0.041	34.918	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	64	HIS	0	-0.045	-0.025	35.190	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	65	TYR	0	-0.005	-0.013	37.452	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	66	LYS	1	0.899	0.959	33.520	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	67	GLU	-1	-0.773	-0.864	37.251	0.039	0.039	0.000	0.000	0.000	0.000
42	A	68	ASP	-1	-0.874	-0.945	37.293	0.034	0.034	0.000	0.000	0.000	0.000
43	A	69	VAL	0	-0.008	0.002	37.787	0.003	0.003	0.000	0.000	0.000	0.000
44	A	70	ILE	0	0.027	0.020	36.149	0.005	0.005	0.000	0.000	0.000	0.000
45	A	71	LEU	0	-0.035	-0.029	31.723	0.006	0.006	0.000	0.000	0.000	0.000
46	A	72	GLU	-1	-0.865	-0.935	32.830	0.052	0.052	0.000	0.000	0.000	0.000
47	A	73	SER	0	0.009	-0.021	33.935	0.008	0.008	0.000	0.000	0.000	0.000
48	A	74	MET	0	0.004	0.018	30.392	0.011	0.011	0.000	0.000	0.000	0.000
49	A	75	LYS	1	0.843	0.923	29.252	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	76	THR	0	-0.003	-0.021	29.413	0.009	0.009	0.000	0.000	0.000	0.000
51	A	77	MET	0	0.013	0.046	30.062	0.008	0.008	0.000	0.000	0.000	0.000
52	A	78	CYS	0	-0.030	-0.035	25.464	0.015	0.015	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.044	-0.015	25.839	0.015	0.015	0.000	0.000	0.000	0.000
54	A	80	ASN	0	0.057	0.013	27.373	0.008	0.008	0.000	0.000	0.000	0.000
55	A	81	GLY	0	0.047	0.029	26.919	0.007	0.007	0.000	0.000	0.000	0.000
56	A	82	SER	0	-0.034	-0.024	22.166	0.017	0.017	0.000	0.000	0.000	0.000
57	A	83	LEU	0	-0.038	-0.014	24.147	0.014	0.014	0.000	0.000	0.000	0.000
58	A	84	VAL	0	0.060	0.043	26.481	0.008	0.008	0.000	0.000	0.000	0.000
59	A	85	ALA	0	-0.019	0.000	21.905	0.012	0.012	0.000	0.000	0.000	0.000
60	A	86	THR	0	-0.031	-0.023	21.277	0.026	0.026	0.000	0.000	0.000	0.000
61	A	87	HIS	0	0.034	0.008	23.478	0.000	0.000	0.000	0.000	0.000	0.000
62	A	88	PRO	0	0.051	0.035	27.119	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	89	TYR	0	-0.014	-0.011	30.399	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	90	LEU	0	-0.085	-0.034	26.488	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	91	LEU	0	-0.059	-0.016	30.801	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	92	ILE	0	-0.019	-0.019	32.746	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	93	ASP	-1	-0.787	-0.849	35.714	0.084	0.084	0.000	0.000	0.000	0.000
68	A	94	HIS	0	0.002	-0.012	37.320	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	95	TYR	0	-0.042	-0.033	38.733	0.004	0.004	0.000	0.000	0.000	0.000
70	A	96	MET	0	0.025	0.036	34.048	0.004	0.004	0.000	0.000	0.000	0.000
71	A	97	PRO	0	-0.022	-0.006	36.100	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	98	LYS	1	0.959	0.969	38.766	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	99	SER	0	-0.019	-0.008	39.701	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	100	LEU	0	0.023	0.004	33.384	0.005	0.005	0.000	0.000	0.000	0.000
75	A	101	ILE	0	0.042	0.014	34.526	0.005	0.005	0.000	0.000	0.000	0.000
76	A	102	THR	0	-0.063	-0.032	36.688	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	103	ARG	1	0.974	0.964	35.627	-0.082	-0.082	0.000	0.000	0.000	0.000
78	A	104	ASP	-1	-0.872	-0.915	34.702	0.106	0.106	0.000	0.000	0.000	0.000
79	A	105	VAL	0	0.022	0.021	32.603	0.010	0.010	0.000	0.000	0.000	0.000
80	A	106	PRO	0	0.016	0.015	29.171	0.011	0.011	0.000	0.000	0.000	0.000
81	A	107	ALA	0	-0.011	-0.010	29.161	0.016	0.016	0.000	0.000	0.000	0.000
82	A	108	HIS	0	0.073	0.061	30.629	0.005	0.005	0.000	0.000	0.000	0.000
83	A	109	LEU	0	-0.012	-0.006	28.775	0.006	0.006	0.000	0.000	0.000	0.000
84	A	110	ALA	0	0.020	0.000	26.012	0.011	0.011	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.964	-0.962	26.696	0.183	0.183	0.000	0.000	0.000	0.000
86	A	112	ASN	0	-0.072	-0.056	29.378	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	113	SER	0	-0.043	-0.047	24.251	0.007	0.007	0.000	0.000	0.000	0.000
88	A	114	GLY	0	0.026	0.018	22.971	0.006	0.006	0.000	0.000	0.000	0.000
89	A	115	LYS	1	0.766	0.868	17.794	-0.327	-0.327	0.000	0.000	0.000	0.000
90	A	116	PHE	0	0.035	-0.005	20.406	0.018	0.018	0.000	0.000	0.000	0.000
91	A	117	SER	0	0.007	0.017	22.748	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	118	VAL	0	-0.004	-0.002	16.181	0.009	0.009	0.000	0.000	0.000	0.000
93	A	119	LEU	0	0.005	0.008	18.272	0.029	0.029	0.000	0.000	0.000	0.000
94	A	120	ARG	1	0.901	0.951	19.297	-0.219	-0.219	0.000	0.000	0.000	0.000
95	A	121	ASP	-1	-0.860	-0.932	19.357	0.348	0.348	0.000	0.000	0.000	0.000
96	A	122	LEU	0	-0.014	-0.017	13.551	0.004	0.004	0.000	0.000	0.000	0.000
97	A	123	ILE	0	-0.024	-0.025	17.490	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	124	ASN	0	-0.024	-0.038	20.033	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	125	LEU	0	-0.028	0.007	15.825	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	126	VAL	0	0.003	-0.011	16.407	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	127	GLN	0	-0.042	-0.010	18.348	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	128	GLU	-1	-0.929	-0.963	20.753	0.130	0.130	0.000	0.000	0.000	0.000
103	A	129	TYR	0	-0.077	-0.060	16.249	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	130	GLU	-1	-0.969	-0.991	20.641	-0.033	-0.033	0.000	0.000	0.000	0.000
105	A	131	THR	0	-0.009	0.002	16.881	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	132	GLU	-1	-0.785	-0.849	18.885	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	133	THR	0	0.006	0.004	16.953	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	134	ALA	0	0.014	0.007	17.259	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	135	ILE	0	0.017	0.010	17.252	0.044	0.044	0.000	0.000	0.000	0.000
110	A	136	VAL	0	-0.017	-0.004	17.657	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	137	CYS	0	-0.009	-0.016	19.093	0.042	0.042	0.000	0.000	0.000	0.000
112	A	138	ARG	1	0.871	0.949	21.657	-0.124	-0.124	0.000	0.000	0.000	0.000
113	A	139	PRO	0	0.023	0.012	24.630	0.006	0.006	0.000	0.000	0.000	0.000
114	A	140	GLY	0	0.004	0.003	27.908	0.006	0.006	0.000	0.000	0.000	0.000
115	A	141	ARG	1	0.864	0.882	30.567	-0.086	-0.086	0.000	0.000	0.000	0.000
116	A	142	THR	0	-0.003	-0.008	24.245	0.002	0.002	0.000	0.000	0.000	0.000
117	A	143	MET	0	0.001	0.010	25.194	0.014	0.014	0.000	0.000	0.000	0.000
118	A	144	ASP	-1	-0.814	-0.903	27.574	0.070	0.070	0.000	0.000	0.000	0.000
119	A	145	LEU	0	-0.028	-0.018	28.232	0.001	0.001	0.000	0.000	0.000	0.000
120	A	146	LEU	0	0.020	0.004	21.791	0.012	0.012	0.000	0.000	0.000	0.000
121	A	147	GLU	-1	-0.761	-0.855	26.049	0.067	0.067	0.000	0.000	0.000	0.000
122	A	148	ALA	0	0.005	0.001	28.567	0.001	0.001	0.000	0.000	0.000	0.000
123	A	149	LEU	0	-0.060	-0.026	23.906	0.001	0.001	0.000	0.000	0.000	0.000
124	A	150	LEU	0	0.037	0.008	22.419	0.005	0.005	0.000	0.000	0.000	0.000
125	A	151	LEU	0	-0.017	0.012	26.488	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	152	GLY	0	-0.043	-0.023	28.625	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	153	ASN	0	-0.085	-0.035	23.549	0.012	0.012	0.000	0.000	0.000	0.000
128	A	154	LYS	1	0.910	0.962	26.301	-0.121	-0.121	0.000	0.000	0.000	0.000
129	A	155	VAL	0	0.076	0.031	23.184	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	156	HIS	0	-0.031	0.006	26.305	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.049	0.026	25.976	0.004	0.004	0.000	0.000	0.000	0.000
132	A	158	LYS	1	0.739	0.867	25.335	0.014	0.014	0.000	0.000	0.000	0.000
133	A	159	ARG	1	0.798	0.875	26.737	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	160	TYR	0	-0.115	-0.096	25.607	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	161	ASP	-1	-0.751	-0.872	29.261	0.028	0.028	0.000	0.000	0.000	0.000
136	A	162	GLY	0	-0.088	-0.034	31.410	0.002	0.002	0.000	0.000	0.000	0.000
137	A	163	HIS	0	-0.061	-0.026	33.217	0.001	0.001	0.000	0.000	0.000	0.000
138	A	164	SER	0	-0.016	-0.042	32.699	0.000	0.000	0.000	0.000	0.000	0.000
139	A	165	ILE	0	-0.089	-0.021	33.439	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.984	-0.996	31.749	0.014	0.014	0.000	0.000	0.000	0.000
141	A	174	PHE	0	-0.044	-0.042	27.123	0.010	0.010	0.000	0.000	0.000	0.000
142	A	175	SER	0	0.040	0.020	23.724	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	176	CYS	0	-0.043	0.019	20.296	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	177	THR	0	-0.033	-0.037	22.734	0.011	0.011	0.000	0.000	0.000	0.000
145	A	178	VAL	0	-0.007	-0.011	20.748	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	179	HIS	0	-0.096	-0.028	21.884	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	180	LEU	0	0.015	0.000	22.067	0.011	0.011	0.000	0.000	0.000	0.000
148	A	181	PHE	0	0.028	-0.014	20.728	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	182	SER	0	0.062	0.033	22.864	0.024	0.024	0.000	0.000	0.000	0.000
150	A	183	SER	0	0.047	0.000	21.140	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	184	GLU	-1	-0.937	-0.964	22.417	0.052	0.052	0.000	0.000	0.000	0.000
152	A	185	GLY	0	0.028	0.030	25.062	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	186	ILE	0	-0.025	-0.008	22.757	0.006	0.006	0.000	0.000	0.000	0.000
154	A	187	ASN	0	0.002	0.001	27.336	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	188	PHE	0	0.059	0.005	23.369	0.002	0.002	0.000	0.000	0.000	0.000
156	A	189	THR	0	-0.022	-0.013	29.475	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	190	LYS	1	0.896	0.966	33.093	0.032	0.032	0.000	0.000	0.000	0.000
158	A	191	TYR	0	0.009	-0.003	30.581	0.006	0.006	0.000	0.000	0.000	0.000
159	A	192	PRO	0	0.036	0.028	29.349	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	193	ILE	0	-0.006	0.011	23.491	0.011	0.011	0.000	0.000	0.000	0.000
161	A	194	LYS	1	0.928	0.959	26.846	0.030	0.030	0.000	0.000	0.000	0.000
162	A	195	SER	0	0.023	0.006	22.123	0.000	0.000	0.000	0.000	0.000	0.000
163	A	196	LYS	1	0.957	0.989	25.202	0.090	0.090	0.000	0.000	0.000	0.000
164	A	197	ALA	0	-0.012	-0.001	20.878	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	198	ARG	1	0.915	0.945	14.756	0.522	0.522	0.000	0.000	0.000	0.000
166	A	199	PHE	0	0.056	0.022	16.467	0.041	0.041	0.000	0.000	0.000	0.000
167	A	200	ASP	-1	-0.861	-0.948	13.839	-0.267	-0.267	0.000	0.000	0.000	0.000
168	A	201	MET	0	-0.028	-0.005	11.888	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.012	-0.011	12.630	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	203	ILE	0	0.017	0.012	12.614	0.100	0.100	0.000	0.000	0.000	0.000
171	A	204	CYS	0	-0.073	-0.029	13.362	-0.098	-0.098	0.000	0.000	0.000	0.000
172	A	205	LEU	0	0.051	0.036	15.366	0.075	0.075	0.000	0.000	0.000	0.000
173	A	206	ASP	-1	-0.740	-0.925	18.197	0.210	0.210	0.000	0.000	0.000	0.000
174	A	207	THR	0	-0.071	-0.039	16.305	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	208	THR	0	-0.034	-0.011	18.290	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	209	VAL	0	-0.040	-0.017	16.663	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	210	ASP	-1	-0.762	-0.833	17.108	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	211	THR	0	0.021	-0.009	12.826	0.008	0.008	0.000	0.000	0.000	0.000
179	A	212	SER	0	-0.102	-0.056	15.400	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	213	GLN	0	-0.019	-0.002	16.697	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	214	LYS	1	0.968	0.965	19.443	0.141	0.141	0.000	0.000	0.000	0.000
182	A	215	ASP	-1	-0.872	-0.958	21.574	-0.086	-0.086	0.000	0.000	0.000	0.000
183	A	216	ILE	0	0.054	0.022	16.003	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	217	GLN	0	-0.018	-0.018	14.004	-0.079	-0.079	0.000	0.000	0.000	0.000
185	A	218	TYR	0	-0.068	-0.020	17.803	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	219	LEU	0	-0.018	-0.003	18.576	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	220	LEU	0	-0.014	-0.003	12.521	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	221	GLN	0	-0.074	-0.028	14.595	-0.152	-0.152	0.000	0.000	0.000	0.000
189	A	222	TYR	0	0.047	0.021	17.029	0.041	0.041	0.000	0.000	0.000	0.000
190	A	223	LYS	1	0.921	0.979	16.263	0.327	0.327	0.000	0.000	0.000	0.000
191	A	233	ALA	0	-0.018	-0.018	11.185	-0.094	-0.094	0.000	0.000	0.000	0.000
192	A	234	PRO	0	-0.032	-0.006	7.302	0.006	0.006	0.000	0.000	0.000	0.000
193	A	235	ILE	0	0.002	0.000	8.335	0.124	0.124	0.000	0.000	0.000	0.000
194	A	236	VAL	0	0.016	0.014	8.017	0.375	0.375	0.000	0.000	0.000	0.000
195	A	237	ARG	1	0.818	0.878	9.593	-0.577	-0.577	0.000	0.000	0.000	0.000
196	A	238	LEU	0	0.023	0.020	11.855	0.130	0.130	0.000	0.000	0.000	0.000
197	A	239	VAL	0	-0.019	0.003	12.687	-0.100	-0.100	0.000	0.000	0.000	0.000
198	A	240	ALA	0	0.046	0.046	15.276	0.047	0.047	0.000	0.000	0.000	0.000
199	A	241	ILE	0	-0.007	0.006	15.423	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	242	ASN	0	-0.095	-0.069	17.686	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	243	SER	0	0.048	0.018	19.465	-0.045	-0.045	0.000	0.000	0.000	0.000
202	A	244	ILE	0	0.069	0.024	19.928	0.016	0.016	0.000	0.000	0.000	0.000
203	A	245	ASP	-1	-0.796	-0.868	17.052	0.291	0.291	0.000	0.000	0.000	0.000
204	A	246	HIS	0	0.009	0.004	13.977	0.008	0.008	0.000	0.000	0.000	0.000
205	A	247	CYS	0	-0.037	-0.021	15.995	0.004	0.004	0.000	0.000	0.000	0.000
206	A	248	ARG	1	0.894	0.931	18.037	-0.184	-0.184	0.000	0.000	0.000	0.000
207	A	249	LEU	0	0.020	0.000	10.885	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	250	PHE	0	-0.019	0.005	12.628	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	251	PHE	0	-0.011	-0.029	14.336	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	252	GLY	0	0.028	0.014	16.100	-0.037	-0.037	0.000	0.000	0.000	0.000
211	A	253	LYS	1	0.934	0.981	8.048	-0.508	-0.508	0.000	0.000	0.000	0.000
212	A	254	LYS	1	0.857	0.906	14.547	-0.151	-0.151	0.000	0.000	0.000	0.000
213	A	255	PHE	0	-0.019	-0.004	17.247	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	256	ASP	-1	-0.784	-0.854	18.268	-0.056	-0.056	0.000	0.000	0.000	0.000
215	A	257	LYS	1	0.873	0.908	19.530	0.067	0.067	0.000	0.000	0.000	0.000
216	A	258	ASN	0	-0.019	0.000	22.320	0.022	0.022	0.000	0.000	0.000	0.000
217	A	259	SER	0	-0.051	-0.020	23.514	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	260	ARG	1	0.901	0.936	25.378	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	261	GLU	-1	-0.809	-0.903	24.606	0.042	0.042	0.000	0.000	0.000	0.000
220	A	262	TYR	0	-0.016	0.016	18.820	0.014	0.014	0.000	0.000	0.000	0.000
221	A	263	LEU	0	0.027	0.013	23.145	0.017	0.017	0.000	0.000	0.000	0.000
222	A	264	GLU	-1	-0.870	-0.933	25.724	0.072	0.072	0.000	0.000	0.000	0.000
223	A	265	ASN	0	-0.031	-0.038	22.304	0.017	0.017	0.000	0.000	0.000	0.000
224	A	266	VAL	0	-0.030	-0.013	20.535	0.021	0.021	0.000	0.000	0.000	0.000
225	A	267	THR	0	0.021	-0.009	22.987	0.014	0.014	0.000	0.000	0.000	0.000
226	A	268	ALA	0	0.006	0.007	26.132	0.004	0.004	0.000	0.000	0.000	0.000
227	A	269	ALA	0	-0.019	-0.011	21.823	0.007	0.007	0.000	0.000	0.000	0.000
228	A	270	MET	0	-0.023	-0.001	23.957	0.014	0.014	0.000	0.000	0.000	0.000
229	A	271	VAL	0	0.039	0.017	24.872	0.005	0.005	0.000	0.000	0.000	0.000
230	A	272	ILE	0	-0.059	-0.027	26.065	0.001	0.001	0.000	0.000	0.000	0.000
231	A	273	LEU	0	-0.069	-0.038	20.402	0.007	0.007	0.000	0.000	0.000	0.000
232	A	274	ARG	1	0.855	0.927	24.572	-0.129	-0.129	0.000	0.000	0.000	0.000
233	A	275	ASP	-1	-0.859	-0.931	26.969	0.210	0.210	0.000	0.000	0.000	0.000
234	A	276	ARG	1	0.844	0.928	23.068	-0.239	-0.239	0.000	0.000	0.000	0.000
235	A	277	LEU	0	0.055	0.033	22.514	0.036	0.036	0.000	0.000	0.000	0.000
236	A	278	GLY	0	0.013	-0.015	20.900	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	279	THR	0	-0.064	-0.028	21.698	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	280	LEU	0	0.042	0.021	16.009	0.001	0.001	0.000	0.000	0.000	0.000
239	A	281	PRO	0	0.045	0.021	15.274	-0.068	-0.068	0.000	0.000	0.000	0.000
240	A	282	PRO	0	0.001	-0.024	18.086	0.032	0.032	0.000	0.000	0.000	0.000
241	A	283	ASP	-1	-0.869	-0.940	14.648	0.688	0.688	0.000	0.000	0.000	0.000
242	A	284	LEU	0	0.024	0.015	12.182	0.043	0.043	0.000	0.000	0.000	0.000
243	A	285	ARG	1	0.845	0.922	16.055	-0.392	-0.392	0.000	0.000	0.000	0.000
244	A	286	PRO	0	0.025	0.014	18.506	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	287	ILE	0	0.020	0.027	13.166	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	288	TYR	0	-0.005	-0.028	13.987	0.021	0.021	0.000	0.000	0.000	0.000
247	A	289	SER	0	-0.016	0.008	18.596	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	290	GLN	0	-0.097	-0.042	19.442	-0.062	-0.062	0.000	0.000	0.000	0.000
249	A	291	LYN	0	-0.006	0.003	19.938	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	292	LEU	0	0.005	-0.011	14.554	0.014	0.014	0.000	0.000	0.000	0.000
251	A	293	HIS	0	0.064	0.037	15.286	0.068	0.068	0.000	0.000	0.000	0.000
252	A	294	TYR	0	-0.108	-0.064	10.440	-0.117	-0.117	0.000	0.000	0.000	0.000
253	A	295	LEU	0	-0.034	-0.025	9.672	0.143	0.143	0.000	0.000	0.000	0.000
254	A	296	VAL	0	0.050	0.028	11.791	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	297	GLU	-1	-0.905	-0.951	10.342	0.665	0.665	0.000	0.000	0.000	0.000
256	A	298	TRP	0	-0.011	-0.017	4.962	0.400	0.400	0.000	0.000	0.000	0.000
257	A	299	LEU	0	-0.032	-0.024	9.188	-0.213	-0.213	0.000	0.000	0.000	0.000
258	A	300	GLU	-1	-0.892	-0.900	11.968	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	301	ASN	0	-0.060	-0.025	9.611	-0.228	-0.228	0.000	0.000	0.000	0.000
260	A	302	PRO	0	0.053	0.027	7.746	-0.061	-0.061	0.000	0.000	0.000	0.000
261	A	303	THR	0	-0.084	-0.048	5.684	-0.495	-0.495	0.000	0.000	0.000	0.000
262	A	304	VAL	0	-0.007	0.001	4.731	-1.293	-1.240	-0.001	-0.011	-0.040	0.000
263	A	305	PRO	0	-0.045	-0.033	2.422	-1.933	-0.795	2.699	-1.943	-1.894	0.002
264	A	306	TRP	0	0.001	0.004	1.742	-1.339	-3.675	6.694	-1.224	-3.134	0.014
265	A	307	PRO	0	0.056	0.029	3.745	-0.415	-0.202	0.011	0.084	-0.308	0.001
266	A	308	LEU	0	-0.045	-0.009	6.564	-0.856	-0.856	0.000	0.000	0.000	0.000
267	A	309	PRO	0	-0.001	-0.004	6.093	0.599	0.599	0.000	0.000	0.000	0.000
268	A	310	ASP	-1	-0.839	-0.908	5.105	1.290	1.290	0.000	0.000	0.000	0.000
269	A	311	ILE	0	-0.101	-0.049	6.306	-0.218	-0.218	0.000	0.000	0.000	0.000
270	A	312	TYR	0	-0.003	-0.006	9.342	-0.090	-0.090	0.000	0.000	0.000	0.000
271	A	313	PRO	0	0.013	-0.006	12.102	-0.048	-0.048	0.000	0.000	0.000	0.000
272	A	314	LEU	0	-0.006	0.020	14.358	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	315	LYS	1	0.946	0.962	17.699	-0.210	-0.210	0.000	0.000	0.000	0.000
274	A	316	GLN	0	0.029	0.029	20.847	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	317	TYR	0	-0.019	-0.002	22.804	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	318	THR	0	-0.039	-0.034	26.217	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	319	SER	0	0.058	0.024	29.785	0.007	0.007	0.000	0.000	0.000	0.000
278	A	320	MET	0	0.066	0.020	32.569	0.001	0.001	0.000	0.000	0.000	0.000
279	A	321	ASP	-1	-0.858	-0.918	29.120	0.122	0.122	0.000	0.000	0.000	0.000
280	A	322	VAL	0	-0.003	0.003	29.386	0.007	0.007	0.000	0.000	0.000	0.000
281	A	323	GLU	-1	-0.905	-0.948	31.646	0.078	0.078	0.000	0.000	0.000	0.000
282	A	324	ARG	1	0.875	0.932	32.298	-0.103	-0.103	0.000	0.000	0.000	0.000
283	A	325	SER	0	-0.004	0.002	30.446	0.000	0.000	0.000	0.000	0.000	0.000
284	A	326	LEU	0	0.004	-0.004	32.803	0.003	0.003	0.000	0.000	0.000	0.000
285	A	327	LEU	0	-0.055	-0.003	35.379	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	328	THR	0	-0.045	-0.011	34.597	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:THR)