FMO DATABASE

FMODB ID: 2281R

Calculation Name: 2HTM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HTM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKG7

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2789221.245241
FMO2-HF: Nuclear repulsion	2701968.146103
FMO2-HF: Total energy	-87253.099138
FMO2-MP2: Total energy	-87509.004316

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:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-2.737	0.121	0.248	-0.713	-2.391	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.039

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	-0.082	-0.039	2.843	-1.487	0.964	0.246	-0.661	-2.036	0.003
4	A	4	TRP	0	-0.015	-0.027	4.695	0.107	0.178	-0.001	-0.012	-0.058	0.000
5	A	5	LYS	1	0.871	0.915	8.547	0.562	0.562	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.037	0.049	11.698	0.060	0.060	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.049	0.015	14.913	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.028	-0.017	14.409	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.013	0.022	13.121	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.850	-0.918	5.925	-1.746	-1.746	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.043	0.002	8.608	0.044	0.044	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.834	0.876	4.499	0.177	0.317	-0.001	-0.011	-0.127	0.000
13	A	13	SER	0	0.015	0.021	5.945	0.709	0.709	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.773	0.877	6.655	-0.700	-0.700	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.008	-0.003	10.584	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.018	0.004	13.691	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.044	0.018	16.027	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.032	0.019	19.464	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.009	-0.026	23.018	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.016	0.000	25.615	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.809	0.861	28.080	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.018	0.020	22.811	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.924	-0.952	29.531	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.832	-0.907	30.653	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.017	-0.024	28.653	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.025	-0.007	27.437	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.093	0.032	26.387	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.064	-0.012	24.375	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.909	0.961	22.837	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.932	-0.960	21.373	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.000	0.005	20.274	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.006	-0.009	18.225	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.018	-0.006	16.927	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.009	0.014	15.597	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.009	-0.010	14.736	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.794	0.894	8.691	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.007	0.013	12.144	0.028	0.028	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.728	-0.867	9.267	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.046	-0.015	13.440	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.040	0.020	16.315	0.020	0.020	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.002	-0.004	19.839	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.008	0.013	22.699	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.003	-0.020	26.166	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.005	0.010	29.475	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.934	0.961	32.176	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.941	0.962	35.448	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.031	0.018	37.694	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.969	-0.968	39.717	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	56	GLY	0	-0.012	-0.025	32.259	0.000	0.000	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.023	-0.014	27.516	0.001	0.001	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.015	-0.018	27.102	0.000	0.000	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.783	-0.888	26.126	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.084	-0.034	26.358	0.002	0.002	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.037	-0.036	22.430	0.004	0.004	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.926	-0.943	21.925	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	63	GLY	0	-0.036	-0.021	18.947	0.005	0.005	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.056	-0.019	16.429	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	65	ARG	1	0.842	0.902	14.939	0.129	0.129	0.000	0.000	0.000	0.000
59	A	66	LEU	0	0.052	0.028	18.323	0.010	0.010	0.000	0.000	0.000	0.000
60	A	67	LEU	0	0.012	0.005	18.879	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	68	PRO	0	0.010	0.020	21.737	0.009	0.009	0.000	0.000	0.000	0.000
62	A	69	ASN	0	0.023	0.009	25.037	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	70	THR	0	-0.028	-0.024	27.044	0.000	0.000	0.000	0.000	0.000	0.000
64	A	71	ALA	0	0.007	0.010	29.920	0.001	0.001	0.000	0.000	0.000	0.000
65	A	72	GLY	0	-0.015	-0.015	31.587	0.001	0.001	0.000	0.000	0.000	0.000
66	A	73	ALA	0	-0.061	-0.013	33.838	0.000	0.000	0.000	0.000	0.000	0.000
67	A	74	ARG	1	0.818	0.876	35.404	0.015	0.015	0.000	0.000	0.000	0.000
68	A	75	THR	0	-0.003	-0.019	37.690	0.000	0.000	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.070	0.016	35.113	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.829	-0.882	35.756	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.814	-0.865	37.320	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	79	ALA	0	0.031	0.016	32.146	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	80	VAL	0	-0.001	0.001	32.644	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.801	0.893	33.972	0.021	0.021	0.000	0.000	0.000	0.000
75	A	82	LEU	0	-0.009	-0.013	32.544	0.000	0.000	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.051	0.029	29.449	0.000	0.000	0.000	0.000	0.000	0.000
77	A	84	ARG	1	0.759	0.841	30.044	0.035	0.035	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.012	-0.005	32.135	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	86	GLY	0	0.065	0.017	28.917	0.000	0.000	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.860	0.949	26.803	0.065	0.065	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.039	-0.020	28.323	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.040	-0.020	30.183	0.002	0.002	0.000	0.000	0.000	0.000
83	A	90	THR	0	-0.043	-0.035	24.626	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	GLY	0	-0.018	0.006	25.125	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.833	-0.896	19.244	-0.111	-0.111	0.000	0.000	0.000	0.000
86	A	93	ARG	1	0.778	0.850	21.590	0.122	0.122	0.000	0.000	0.000	0.000
87	A	94	TRP	0	-0.034	-0.027	15.166	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.014	-0.003	22.233	0.009	0.009	0.000	0.000	0.000	0.000
89	A	96	LYS	1	0.809	0.913	22.432	0.006	0.006	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.039	-0.006	24.119	0.005	0.005	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.791	-0.901	26.920	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	99	VAL	0	0.001	0.013	29.301	0.000	0.000	0.000	0.000	0.000	0.000
93	A	100	ILE	0	-0.006	0.009	31.038	0.001	0.001	0.000	0.000	0.000	0.000
94	A	101	PRO	0	0.000	0.002	34.960	0.000	0.000	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.802	-0.887	37.915	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	103	PRO	0	-0.021	-0.036	36.893	0.001	0.001	0.000	0.000	0.000	0.000
97	A	104	THR	0	-0.070	-0.037	37.632	0.001	0.001	0.000	0.000	0.000	0.000
98	A	105	TYR	0	-0.029	-0.017	36.000	0.002	0.002	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.018	-0.005	32.484	0.001	0.001	0.000	0.000	0.000	0.000
100	A	107	LEU	0	0.039	0.038	32.318	0.000	0.000	0.000	0.000	0.000	0.000
101	A	108	PRO	0	0.005	0.007	29.790	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.827	-0.907	32.910	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	110	PRO	0	0.008	-0.004	32.978	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	111	LEU	0	0.014	0.011	33.476	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	112	GLU	-1	-0.787	-0.891	35.788	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	113	THR	0	-0.005	-0.016	29.331	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	114	LEU	0	-0.007	-0.005	30.945	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	115	LYS	1	0.853	0.901	32.207	0.025	0.025	0.000	0.000	0.000	0.000
109	A	116	ALA	0	-0.028	-0.007	31.911	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	117	ALA	0	0.005	-0.009	27.993	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.933	-0.962	29.386	-0.050	-0.050	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.960	0.982	31.679	0.034	0.034	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.032	-0.016	28.447	0.000	0.000	0.000	0.000	0.000	0.000
114	A	121	ILE	0	0.010	0.007	26.015	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.953	-0.963	28.517	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.806	-0.872	31.508	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.783	-0.856	26.669	-0.093	-0.093	0.000	0.000	0.000	0.000
118	A	125	PHE	0	-0.057	-0.039	25.640	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.043	-0.025	19.010	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	127	VAL	0	0.022	0.005	22.387	0.007	0.007	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.014	0.003	17.708	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	129	PRO	0	-0.015	-0.005	22.008	0.009	0.009	0.000	0.000	0.000	0.000
123	A	130	TYR	0	-0.013	-0.038	24.354	0.003	0.003	0.000	0.000	0.000	0.000
124	A	131	MET	0	-0.052	-0.025	25.298	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.083	0.038	27.400	0.005	0.005	0.000	0.000	0.000	0.000
126	A	133	PRO	0	-0.006	-0.007	27.267	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.843	-0.924	28.297	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	135	LEU	0	0.053	0.011	25.445	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	136	VAL	0	-0.007	-0.003	28.193	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.003	-0.004	29.593	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.007	0.008	24.650	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	139	LYS	1	0.846	0.895	25.585	0.050	0.050	0.000	0.000	0.000	0.000
133	A	140	ARG	1	0.906	0.958	27.537	0.036	0.036	0.000	0.000	0.000	0.000
134	A	141	LEU	0	0.028	0.009	25.918	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	142	ALA	0	-0.005	-0.012	23.726	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	143	ALA	0	-0.049	-0.023	24.832	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.029	-0.007	27.602	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	GLY	0	0.004	0.018	24.038	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	THR	0	-0.066	-0.032	22.124	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.020	0.007	18.471	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	148	THR	0	-0.073	-0.047	17.261	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	149	VAL	0	-0.005	0.001	19.014	0.007	0.007	0.000	0.000	0.000	0.000
143	A	150	MET	0	-0.004	0.000	19.964	0.007	0.007	0.000	0.000	0.000	0.000
144	A	151	PRO	0	-0.045	0.003	21.507	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	LEU	0	0.022	0.010	23.423	0.008	0.008	0.000	0.000	0.000	0.000
146	A	153	ALA	0	0.018	0.010	23.265	0.001	0.001	0.000	0.000	0.000	0.000
147	A	154	ALA	0	-0.056	-0.021	25.269	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	155	PRO	0	0.056	0.029	28.823	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	156	ILE	0	0.044	0.028	27.907	0.004	0.004	0.000	0.000	0.000	0.000
150	A	157	GLY	0	-0.017	-0.003	28.369	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	158	SER	0	-0.035	-0.031	29.660	0.002	0.002	0.000	0.000	0.000	0.000
152	A	159	GLY	0	0.032	0.019	27.067	0.000	0.000	0.000	0.000	0.000	0.000
153	A	160	TRP	0	-0.028	-0.027	27.754	0.002	0.002	0.000	0.000	0.000	0.000
154	A	161	GLY	0	0.013	0.001	24.717	0.000	0.000	0.000	0.000	0.000	0.000
155	A	162	VAL	0	-0.004	0.014	21.279	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.900	0.945	24.537	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	164	THR	0	0.001	-0.010	26.461	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.821	0.881	22.579	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.002	-0.005	25.141	0.000	0.000	0.000	0.000	0.000	0.000
160	A	167	LEU	0	0.019	0.007	27.481	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	168	LEU	0	0.026	0.011	22.141	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	169	GLU	-1	-0.777	-0.866	22.320	0.020	0.020	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.057	-0.024	23.605	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	171	PHE	0	0.023	0.007	21.493	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	172	ALA	0	-0.012	0.002	19.397	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	173	ARG	1	0.801	0.897	19.883	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.819	-0.900	22.133	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	175	LYS	1	0.832	0.934	15.535	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	176	ALA	0	-0.008	-0.001	18.056	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	177	SER	0	-0.085	-0.041	19.109	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.023	-0.010	20.259	0.011	0.011	0.000	0.000	0.000	0.000
172	A	179	PRO	0	0.009	0.020	17.859	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	180	PRO	0	0.016	0.003	13.739	0.025	0.025	0.000	0.000	0.000	0.000
174	A	181	VAL	0	0.000	0.005	15.752	0.014	0.014	0.000	0.000	0.000	0.000
175	A	182	VAL	0	-0.006	-0.013	15.098	0.027	0.027	0.000	0.000	0.000	0.000
176	A	183	VAL	0	-0.011	0.012	17.575	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.767	-0.900	19.585	0.014	0.014	0.000	0.000	0.000	0.000
178	A	185	ALA	0	0.007	-0.002	22.185	0.000	0.000	0.000	0.000	0.000	0.000
179	A	186	GLY	0	0.042	0.028	25.686	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	187	LEU	0	-0.028	-0.018	19.250	0.000	0.000	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.013	0.005	23.288	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	189	LEU	0	-0.014	-0.011	22.334	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	190	PRO	0	0.043	0.024	17.200	0.005	0.005	0.000	0.000	0.000	0.000
184	A	191	SER	0	0.013	0.001	17.283	0.014	0.014	0.000	0.000	0.000	0.000
185	A	192	HIS	0	0.064	0.039	18.825	0.005	0.005	0.000	0.000	0.000	0.000
186	A	193	ALA	0	0.033	0.015	15.568	0.000	0.000	0.000	0.000	0.000	0.000
187	A	194	ALA	0	-0.004	0.011	14.061	0.023	0.023	0.000	0.000	0.000	0.000
188	A	195	GLU	-1	-0.798	-0.896	15.040	0.059	0.059	0.000	0.000	0.000	0.000
189	A	196	VAL	0	-0.014	-0.021	16.353	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.051	-0.007	11.509	0.034	0.034	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.926	-0.962	12.986	0.123	0.123	0.000	0.000	0.000	0.000
192	A	199	LEU	0	-0.064	-0.026	14.819	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	200	GLY	0	0.024	-0.011	13.269	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.065	-0.024	14.040	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	202	ASP	-1	-0.838	-0.924	11.673	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	203	ALA	0	-0.005	-0.007	11.407	0.101	0.101	0.000	0.000	0.000	0.000
197	A	204	VAL	0	-0.021	-0.002	13.612	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.011	-0.005	16.132	0.006	0.006	0.000	0.000	0.000	0.000
199	A	206	VAL	0	-0.003	-0.003	18.262	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	207	ASN	0	-0.021	-0.049	20.778	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	208	THR	0	0.002	0.016	24.061	0.000	0.000	0.000	0.000	0.000	0.000
202	A	209	ALA	0	-0.016	0.005	22.921	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	210	ILE	0	-0.024	-0.003	19.127	0.002	0.002	0.000	0.000	0.000	0.000
204	A	211	ALA	0	0.009	-0.002	23.649	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.800	-0.892	26.830	0.010	0.010	0.000	0.000	0.000	0.000
206	A	213	ALA	0	-0.063	-0.017	25.540	0.000	0.000	0.000	0.000	0.000	0.000
207	A	214	GLN	0	-0.014	-0.027	27.541	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	215	ASP	-1	-0.839	-0.908	24.813	0.018	0.018	0.000	0.000	0.000	0.000
209	A	216	PRO	0	0.023	0.020	24.296	0.004	0.004	0.000	0.000	0.000	0.000
210	A	217	PRO	0	0.041	0.010	21.414	0.006	0.006	0.000	0.000	0.000	0.000
211	A	218	ALA	0	0.023	0.010	20.091	0.006	0.006	0.000	0.000	0.000	0.000
212	A	219	MET	0	-0.036	-0.009	20.033	0.007	0.007	0.000	0.000	0.000	0.000
213	A	220	ALA	0	0.003	-0.003	18.314	0.010	0.010	0.000	0.000	0.000	0.000
214	A	221	GLU	-1	-0.806	-0.878	14.348	0.055	0.055	0.000	0.000	0.000	0.000
215	A	222	ALA	0	-0.012	-0.004	15.056	0.013	0.013	0.000	0.000	0.000	0.000
216	A	223	PHE	0	0.015	-0.026	15.738	0.011	0.011	0.000	0.000	0.000	0.000
217	A	224	ARG	1	0.740	0.848	10.304	-0.071	-0.071	0.000	0.000	0.000	0.000
218	A	225	LEU	0	-0.024	-0.003	11.069	0.053	0.053	0.000	0.000	0.000	0.000
219	A	226	ALA	0	-0.015	-0.007	11.327	0.008	0.008	0.000	0.000	0.000	0.000
220	A	227	VAL	0	0.009	0.005	9.726	0.016	0.016	0.000	0.000	0.000	0.000
221	A	228	GLU	-1	-0.835	-0.915	6.889	0.244	0.244	0.000	0.000	0.000	0.000
222	A	229	ALA	0	-0.021	0.005	7.225	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.065	0.022	9.945	0.009	0.009	0.000	0.000	0.000	0.000
224	A	231	ARG	1	0.821	0.893	7.230	-0.551	-0.551	0.000	0.000	0.000	0.000
225	A	232	LYS	1	0.872	0.916	3.483	0.024	0.220	0.004	-0.029	-0.170	0.000
226	A	233	ALA	0	0.010	0.013	7.688	-0.032	-0.032	0.000	0.000	0.000	0.000
227	A	234	TYR	0	0.017	0.028	11.104	-0.039	-0.039	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.051	-0.031	6.234	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	236	ALA	0	-0.044	-0.011	9.891	-0.032	-0.032	0.000	0.000	0.000	0.000
230	A	237	GLY	0	-0.016	0.009	11.380	-0.027	-0.027	0.000	0.000	0.000	0.000
231	A	238	PRO	0	-0.029	-0.012	14.379	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	239	MET	0	-0.022	-0.002	16.841	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	240	ARG	1	0.970	0.976	20.268	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	241	PRO	0	-0.004	0.007	23.198	-0.004	-0.004	0.000	0.000	0.000	0.000

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