FMO DATABASE

FMODB ID: 22M4R

Calculation Name: 3DB9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DB9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U919

Base Structure: X-ray

Registration Date: 2023-03-14

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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2847723.434359
FMO2-HF: Nuclear repulsion	2756411.914565
FMO2-HF: Total energy	-91311.519794
FMO2-MP2: Total energy	-91574.721375

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:11:THR)

Summations of interaction energy for fragment #1(A:11: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.
-0.89	4.03	0.449	-2.04	-3.331	0.011

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.038

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	13	ALA	0	-0.057	-0.046	2.960	-0.083	3.568	-0.030	-1.528	-2.094	0.010
4	A	14	GLU	-1	-0.814	-0.911	4.883	-0.734	-0.483	-0.001	-0.028	-0.223	0.000
5	A	15	ALA	0	-0.069	-0.030	6.624	-0.932	-0.932	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.074	0.039	7.621	0.138	0.138	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.875	0.924	9.169	0.514	0.514	0.000	0.000	0.000	0.000
8	A	18	LYS	1	0.931	0.967	11.014	1.481	1.481	0.000	0.000	0.000	0.000
9	A	19	ALA	0	0.031	0.024	12.263	0.056	0.056	0.000	0.000	0.000	0.000
10	A	20	ARG	1	0.827	0.890	10.908	0.148	0.148	0.000	0.000	0.000	0.000
11	A	21	ALA	0	-0.023	-0.012	15.413	0.044	0.044	0.000	0.000	0.000	0.000
12	A	22	THR	0	-0.026	-0.019	16.872	0.008	0.008	0.000	0.000	0.000	0.000
13	A	23	TYR	0	-0.032	-0.033	15.930	0.010	0.010	0.000	0.000	0.000	0.000
14	A	24	ARG	1	0.779	0.887	19.010	0.207	0.207	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.963	-0.971	22.006	-0.298	-0.298	0.000	0.000	0.000	0.000
16	A	26	GLY	0	0.006	0.014	23.094	0.022	0.022	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.090	-0.038	19.866	0.006	0.006	0.000	0.000	0.000	0.000
18	A	28	VAL	0	-0.005	-0.004	21.845	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	29	ALA	0	0.028	-0.007	20.650	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	30	PRO	0	0.003	0.006	20.168	0.006	0.006	0.000	0.000	0.000	0.000
21	A	31	THR	0	0.016	-0.007	15.581	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	32	SER	0	-0.030	-0.015	15.012	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	33	GLY	0	-0.020	-0.007	13.432	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	34	ILE	0	0.000	-0.008	11.946	-0.176	-0.176	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.006	-0.001	8.155	0.035	0.035	0.000	0.000	0.000	0.000
26	A	36	PRO	0	0.009	0.028	7.828	0.195	0.195	0.000	0.000	0.000	0.000
27	A	37	GLY	0	0.044	0.013	5.744	-0.543	-0.543	0.000	0.000	0.000	0.000
28	A	38	PHE	0	-0.073	-0.021	2.579	0.080	0.990	0.481	-0.465	-0.926	0.001
29	A	39	THR	0	-0.025	-0.025	7.500	-0.187	-0.187	0.000	0.000	0.000	0.000
30	A	40	GLN	0	0.016	0.033	11.055	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	41	ALA	0	-0.010	-0.017	13.878	0.031	0.031	0.000	0.000	0.000	0.000
32	A	42	ASN	0	-0.002	-0.003	17.363	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	43	MET	0	0.022	0.004	20.969	0.025	0.025	0.000	0.000	0.000	0.000
34	A	44	ILE	0	-0.011	0.001	23.209	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	45	VAL	0	0.039	0.031	26.044	0.016	0.016	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.022	-0.004	28.509	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	47	PRO	0	0.047	0.022	32.101	0.004	0.004	0.000	0.000	0.000	0.000
38	A	48	ARG	1	1.102	1.059	33.961	-0.065	-0.065	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.931	-0.971	35.062	0.039	0.039	0.000	0.000	0.000	0.000
40	A	50	TRP	0	0.018	0.001	35.356	0.000	0.000	0.000	0.000	0.000	0.000
41	A	51	ALA	0	-0.037	-0.006	31.834	0.005	0.005	0.000	0.000	0.000	0.000
42	A	52	PHE	0	-0.022	-0.016	32.542	0.008	0.008	0.000	0.000	0.000	0.000
43	A	53	ASP	-1	-0.772	-0.893	34.278	0.062	0.062	0.000	0.000	0.000	0.000
44	A	54	PHE	0	0.027	0.020	26.977	0.001	0.001	0.000	0.000	0.000	0.000
45	A	55	LEU	0	0.058	0.034	28.122	0.007	0.007	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.034	-0.006	30.464	0.009	0.009	0.000	0.000	0.000	0.000
47	A	57	TYR	0	0.023	-0.014	31.195	0.003	0.003	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.017	-0.005	27.083	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	GLN	0	-0.047	-0.025	28.258	0.001	0.001	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.859	0.922	29.650	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	61	ASN	0	-0.072	-0.027	30.525	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	62	PRO	0	0.074	0.028	26.104	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	63	LYS	1	0.909	0.956	25.098	-0.107	-0.107	0.000	0.000	0.000	0.000
54	A	64	PRO	0	-0.001	-0.022	25.129	0.001	0.001	0.000	0.000	0.000	0.000
55	A	65	CYS	0	-0.060	-0.015	25.733	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	66	PRO	0	0.019	0.025	20.976	0.004	0.004	0.000	0.000	0.000	0.000
57	A	67	VAL	0	-0.015	-0.013	21.352	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.033	-0.012	15.499	0.026	0.026	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.759	-0.867	18.628	0.287	0.287	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.073	-0.028	20.615	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	71	SER	0	0.023	0.033	23.971	0.011	0.011	0.000	0.000	0.000	0.000
62	A	72	ASP	-1	-0.892	-0.946	24.860	0.132	0.132	0.000	0.000	0.000	0.000
63	A	73	PRO	0	-0.062	-0.062	27.834	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	74	GLY	0	0.020	0.005	30.775	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	75	SER	0	-0.054	-0.018	26.148	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	76	PRO	0	-0.007	-0.005	24.821	0.010	0.010	0.000	0.000	0.000	0.000
67	A	77	THR	0	0.002	0.000	20.977	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	78	THR	0	-0.014	-0.050	17.294	0.015	0.015	0.000	0.000	0.000	0.000
69	A	79	LEU	0	0.003	-0.006	16.565	0.000	0.000	0.000	0.000	0.000	0.000
70	A	80	LEU	0	-0.064	-0.025	14.253	0.086	0.086	0.000	0.000	0.000	0.000
71	A	81	ALA	0	0.014	-0.009	12.864	0.063	0.063	0.000	0.000	0.000	0.000
72	A	82	PRO	0	-0.006	0.001	13.272	-0.098	-0.098	0.000	0.000	0.000	0.000
73	A	83	GLY	0	-0.010	0.004	15.433	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	84	ALA	0	-0.044	-0.012	16.025	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	85	ASP	-1	-0.794	-0.889	18.009	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.015	-0.002	19.601	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	87	ARG	1	0.776	0.897	22.082	0.047	0.047	0.000	0.000	0.000	0.000
78	A	88	THR	0	0.031	0.003	21.979	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	89	ASP	-1	-0.765	-0.846	17.840	-0.180	-0.180	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.045	-0.015	18.249	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	91	PRO	0	-0.012	0.005	19.030	0.000	0.000	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.022	-0.015	21.796	0.002	0.002	0.000	0.000	0.000	0.000
83	A	93	TYR	0	-0.033	-0.041	23.033	0.007	0.007	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.784	0.865	27.001	0.064	0.064	0.000	0.000	0.000	0.000
85	A	95	ILE	0	-0.005	0.011	30.111	0.011	0.011	0.000	0.000	0.000	0.000
86	A	96	TRP	0	-0.005	-0.035	30.323	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.814	0.865	35.003	0.034	0.034	0.000	0.000	0.000	0.000
88	A	98	ASP	-1	-0.853	-0.938	38.555	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	99	GLY	0	-0.041	-0.004	38.792	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.830	0.905	38.344	0.011	0.011	0.000	0.000	0.000	0.000
91	A	101	LEU	0	-0.015	0.004	32.903	0.002	0.002	0.000	0.000	0.000	0.000
92	A	102	ALA	0	-0.057	-0.034	36.160	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.894	-0.949	33.611	-0.061	-0.061	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.820	-0.900	29.474	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	105	THR	0	0.029	0.023	30.274	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	106	ALA	0	0.026	0.015	26.069	0.002	0.002	0.000	0.000	0.000	0.000
97	A	107	ASP	-1	-0.816	-0.893	25.638	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.008	0.009	27.089	0.009	0.009	0.000	0.000	0.000	0.000
99	A	109	THR	0	-0.054	-0.057	27.993	0.017	0.017	0.000	0.000	0.000	0.000
100	A	110	SER	0	-0.001	-0.012	29.746	0.009	0.009	0.000	0.000	0.000	0.000
101	A	111	ALA	0	0.023	0.007	32.057	0.006	0.006	0.000	0.000	0.000	0.000
102	A	112	TRP	0	-0.023	-0.029	26.007	0.010	0.010	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.012	0.001	31.600	0.007	0.007	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.855	-0.871	34.374	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	115	ARG	1	0.916	0.956	35.411	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.865	-0.931	34.738	0.010	0.010	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.953	-0.983	34.016	0.040	0.040	0.000	0.000	0.000	0.000
108	A	118	LEU	0	-0.019	-0.005	30.354	0.008	0.008	0.000	0.000	0.000	0.000
109	A	119	VAL	0	-0.007	0.019	28.335	0.006	0.006	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.023	0.008	24.558	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	121	PHE	0	-0.024	-0.031	24.111	0.022	0.022	0.000	0.000	0.000	0.000
112	A	122	LEU	0	0.024	0.022	18.488	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	123	ILE	0	-0.022	-0.026	20.773	0.024	0.024	0.000	0.000	0.000	0.000
114	A	124	GLY	0	0.032	0.022	18.152	0.028	0.028	0.000	0.000	0.000	0.000
115	A	125	CYS	0	-0.027	-0.015	16.982	0.005	0.005	0.000	0.000	0.000	0.000
116	A	126	SER	0	0.005	0.009	16.527	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	127	PHE	0	-0.050	-0.016	12.928	-0.054	-0.054	0.000	0.000	0.000	0.000
118	A	128	THR	0	0.064	0.043	13.495	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	129	PHE	0	-0.079	-0.056	14.486	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.810	-0.889	14.315	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	131	THR	0	-0.058	-0.043	10.204	-0.090	-0.090	0.000	0.000	0.000	0.000
122	A	132	PRO	0	0.064	0.044	10.973	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	133	MET	0	-0.038	-0.007	13.049	0.008	0.008	0.000	0.000	0.000	0.000
124	A	134	VAL	0	-0.001	0.007	15.087	0.009	0.009	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.874	-0.928	10.639	-0.253	-0.253	0.000	0.000	0.000	0.000
126	A	136	ALA	0	-0.063	-0.030	14.555	0.029	0.029	0.000	0.000	0.000	0.000
127	A	137	GLY	0	-0.008	-0.002	17.818	0.006	0.006	0.000	0.000	0.000	0.000
128	A	138	ILE	0	-0.041	-0.010	19.524	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	147	SER	0	-0.051	-0.043	24.495	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	148	ASN	0	-0.058	-0.041	24.250	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	149	VAL	0	0.017	0.010	23.009	0.007	0.007	0.000	0.000	0.000	0.000
132	A	150	PRO	0	0.046	0.033	26.057	0.009	0.009	0.000	0.000	0.000	0.000
133	A	151	MET	0	-0.019	-0.021	25.615	0.009	0.009	0.000	0.000	0.000	0.000
134	A	152	TYR	0	-0.012	-0.029	30.473	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	153	LEU	0	-0.021	-0.007	33.272	0.008	0.008	0.000	0.000	0.000	0.000
136	A	154	THR	0	-0.033	-0.013	33.923	0.001	0.001	0.000	0.000	0.000	0.000
137	A	155	ASN	0	0.028	0.009	36.808	0.001	0.001	0.000	0.000	0.000	0.000
138	A	156	ARG	1	0.932	0.947	33.066	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	157	PRO	0	0.010	0.001	36.134	0.002	0.002	0.000	0.000	0.000	0.000
140	A	158	CYS	0	-0.059	-0.009	33.524	0.006	0.006	0.000	0.000	0.000	0.000
141	A	159	ARG	1	0.875	0.913	32.953	-0.105	-0.105	0.000	0.000	0.000	0.000
142	A	160	PRO	0	0.035	0.012	35.923	0.002	0.002	0.000	0.000	0.000	0.000
143	A	161	ALA	0	-0.020	-0.003	35.823	0.007	0.007	0.000	0.000	0.000	0.000
144	A	162	GLY	0	0.050	0.048	37.775	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	163	ARG	1	0.742	0.852	39.108	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	164	LEU	0	0.011	0.032	34.009	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	165	LYS	1	0.969	0.964	37.907	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	166	GLY	0	0.068	0.035	37.447	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	167	ASN	0	-0.031	-0.005	36.695	0.009	0.009	0.000	0.000	0.000	0.000
150	A	168	MET	0	-0.013	0.011	30.073	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	169	VAL	0	-0.004	0.003	30.253	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	170	VAL	0	-0.052	-0.047	29.193	0.009	0.009	0.000	0.000	0.000	0.000
153	A	171	SER	0	-0.033	0.008	25.362	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	172	MET	0	-0.017	0.000	27.633	0.011	0.011	0.000	0.000	0.000	0.000
155	A	173	ARG	1	0.847	0.884	19.152	0.003	0.003	0.000	0.000	0.000	0.000
156	A	174	PRO	0	0.020	0.009	26.487	0.013	0.013	0.000	0.000	0.000	0.000
157	A	175	ILE	0	-0.012	0.002	23.737	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	176	PRO	0	0.072	0.037	25.672	0.006	0.006	0.000	0.000	0.000	0.000
159	A	177	ALA	0	0.018	-0.006	28.519	0.010	0.010	0.000	0.000	0.000	0.000
160	A	178	SER	0	-0.038	-0.027	28.855	0.005	0.005	0.000	0.000	0.000	0.000
161	A	179	ARG	1	0.901	0.940	23.220	0.036	0.036	0.000	0.000	0.000	0.000
162	A	180	VAL	0	0.060	0.041	24.737	0.005	0.005	0.000	0.000	0.000	0.000
163	A	181	ALA	0	0.031	0.017	26.072	0.009	0.009	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.920	-0.953	22.680	0.085	0.085	0.000	0.000	0.000	0.000
165	A	183	ALA	0	0.057	0.023	21.635	0.006	0.006	0.000	0.000	0.000	0.000
166	A	184	ALA	0	-0.049	-0.017	21.996	0.013	0.013	0.000	0.000	0.000	0.000
167	A	185	THR	0	-0.040	-0.034	22.538	0.019	0.019	0.000	0.000	0.000	0.000
168	A	186	ILE	0	-0.045	-0.010	16.408	0.034	0.034	0.000	0.000	0.000	0.000
169	A	187	SER	0	0.001	-0.020	17.391	0.029	0.029	0.000	0.000	0.000	0.000
170	A	188	GLY	0	-0.037	-0.010	18.611	0.025	0.025	0.000	0.000	0.000	0.000
171	A	189	ARG	1	0.929	0.984	14.688	-0.236	-0.236	0.000	0.000	0.000	0.000
172	A	197	PRO	0	0.039	0.013	23.643	0.005	0.005	0.000	0.000	0.000	0.000
173	A	198	VAL	0	-0.153	-0.067	26.398	0.010	0.010	0.000	0.000	0.000	0.000
174	A	199	HIS	0	-0.015	-0.012	29.527	0.007	0.007	0.000	0.000	0.000	0.000
175	A	200	VAL	0	0.014	-0.003	29.651	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	201	GLY	0	0.008	0.025	32.291	0.001	0.001	0.000	0.000	0.000	0.000
177	A	202	ALA	0	0.020	-0.007	35.120	0.001	0.001	0.000	0.000	0.000	0.000
178	A	203	PRO	0	0.081	0.050	36.117	0.004	0.004	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.854	-0.931	37.655	0.007	0.007	0.000	0.000	0.000	0.000
180	A	205	GLN	0	-0.083	-0.043	39.001	0.004	0.004	0.000	0.000	0.000	0.000
181	A	206	ILE	0	-0.064	-0.029	34.160	0.005	0.005	0.000	0.000	0.000	0.000
182	A	207	GLY	0	-0.047	-0.020	38.306	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	208	ILE	0	0.008	0.009	35.109	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	209	SER	0	-0.022	-0.027	39.574	0.001	0.001	0.000	0.000	0.000	0.000
185	A	210	ASP	-1	-0.780	-0.885	40.291	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	211	LEU	0	-0.061	-0.013	34.290	0.000	0.000	0.000	0.000	0.000	0.000
187	A	212	SER	0	-0.009	-0.019	36.047	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	213	LYS	1	0.906	0.954	37.425	0.033	0.033	0.000	0.000	0.000	0.000
189	A	214	PRO	0	-0.007	0.004	33.268	0.006	0.006	0.000	0.000	0.000	0.000
190	A	215	ASP	-1	-0.854	-0.918	34.730	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	216	PHE	0	-0.088	-0.052	31.411	0.001	0.001	0.000	0.000	0.000	0.000
192	A	217	GLY	0	-0.034	-0.011	32.069	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	218	ASP	-1	-0.742	-0.865	29.782	-0.088	-0.088	0.000	0.000	0.000	0.000
194	A	219	ALA	0	-0.007	-0.013	31.786	0.005	0.005	0.000	0.000	0.000	0.000
195	A	220	VAL	0	-0.027	-0.013	28.457	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	221	ARG	1	0.878	0.947	31.240	0.073	0.073	0.000	0.000	0.000	0.000
197	A	222	ILE	0	-0.013	0.009	31.329	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	223	GLU	-1	-0.857	-0.939	32.048	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	224	PRO	0	-0.023	-0.019	33.970	0.007	0.007	0.000	0.000	0.000	0.000
200	A	225	GLY	0	0.008	0.009	33.992	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.922	-0.953	28.723	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	227	VAL	0	-0.020	-0.033	30.540	0.004	0.004	0.000	0.000	0.000	0.000
203	A	228	PRO	0	0.005	-0.003	30.079	0.001	0.001	0.000	0.000	0.000	0.000
204	A	229	VAL	0	0.010	0.023	26.187	0.010	0.010	0.000	0.000	0.000	0.000
205	A	230	PHE	0	0.004	-0.007	27.776	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	231	TRP	0	0.035	0.000	22.540	0.008	0.008	0.000	0.000	0.000	0.000
207	A	232	ALA	0	-0.012	0.027	25.572	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	233	CYS	0	0.067	0.044	22.174	0.002	0.002	0.000	0.000	0.000	0.000
209	A	234	GLY	0	0.063	-0.009	23.874	0.000	0.000	0.000	0.000	0.000	0.000
210	A	235	VAL	0	0.037	0.020	25.387	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	236	THR	0	0.048	0.055	28.469	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	237	PRO	0	-0.015	0.006	26.922	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	238	GLN	0	0.036	0.015	27.780	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	239	ALA	0	0.002	-0.011	30.603	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	240	ALA	0	-0.048	-0.015	33.174	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	241	VAL	0	0.030	0.016	32.094	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	242	MET	0	-0.021	0.000	33.804	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	243	ALA	0	-0.029	-0.012	36.297	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	244	SER	0	-0.090	-0.059	38.015	0.002	0.002	0.000	0.000	0.000	0.000
220	A	245	GLY	0	-0.035	-0.006	40.009	0.001	0.001	0.000	0.000	0.000	0.000
221	A	246	VAL	0	-0.009	0.000	35.389	0.001	0.001	0.000	0.000	0.000	0.000
222	A	247	PRO	0	-0.034	-0.016	38.262	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	248	PHE	0	-0.007	-0.004	32.851	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	249	ALA	0	0.035	0.013	32.065	0.008	0.008	0.000	0.000	0.000	0.000
225	A	250	ILE	0	0.023	0.034	27.688	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	251	THR	0	-0.036	-0.014	26.650	0.013	0.013	0.000	0.000	0.000	0.000
227	A	252	HIS	0	0.059	0.050	22.640	0.003	0.003	0.000	0.000	0.000	0.000
228	A	253	ALA	0	0.067	0.039	24.606	0.011	0.011	0.000	0.000	0.000	0.000
229	A	254	PRO	0	-0.018	-0.025	24.139	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	255	GLY	0	0.057	0.024	21.633	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	256	HIS	0	-0.093	-0.045	20.409	-0.047	-0.047	0.000	0.000	0.000	0.000
232	A	257	MET	0	-0.025	-0.011	17.455	0.020	0.020	0.000	0.000	0.000	0.000
233	A	258	PHE	0	0.070	0.034	15.752	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	259	ILE	0	-0.025	-0.013	10.656	0.051	0.051	0.000	0.000	0.000	0.000
235	A	260	THR	0	-0.039	-0.018	11.282	0.029	0.029	0.000	0.000	0.000	0.000
236	A	261	ASP	-1	-0.790	-0.882	8.597	-0.106	-0.106	0.000	0.000	0.000	0.000
237	A	262	ILE	0	-0.013	-0.009	7.866	0.596	0.596	0.000	0.000	0.000	0.000
238	A	263	PRO	0	0.029	0.030	4.479	-0.520	-0.412	-0.001	-0.019	-0.088	0.000
239	A	264	ASP	-1	-0.747	-0.892	6.485	0.192	0.192	0.000	0.000	0.000	0.000
240	A	265	THR	0	-0.114	-0.060	5.980	-0.121	-0.121	0.000	0.000	0.000	0.000
241	A	266	ALA	0	-0.033	-0.005	9.001	-0.046	-0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:THR)