FMO DATABASE

FMODB ID: M3J7Z

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	OptH
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	-2787228.190322
FMO2-HF: Nuclear repulsion	2699977.968315
FMO2-HF: Total energy	-87250.222006
FMO2-MP2: Total energy	-87506.334805

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.
-0.531	3.016	0.428	-1.057	-2.92	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 : 0.011 / q_NPA : 0.018

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	-0.089	-0.055	2.439	-0.711	2.456	0.428	-1.001	-2.594	0.003
4	A	4	TRP	0	0.020	0.011	5.006	-0.380	-0.320	-0.001	-0.012	-0.048	0.000
5	A	5	LYS	1	0.963	0.957	8.653	0.794	0.794	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.039	0.037	11.148	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.058	0.022	14.659	0.061	0.061	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.083	-0.047	14.144	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.021	-0.010	12.755	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.879	-0.905	5.832	-1.790	-1.790	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.020	0.002	9.020	0.208	0.208	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.890	0.913	4.637	-0.777	-0.643	-0.001	-0.013	-0.120	0.000
13	A	13	SER	0	-0.020	-0.004	6.246	0.284	0.284	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.859	0.916	5.795	0.503	0.503	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.005	0.000	9.784	-0.118	-0.118	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.027	-0.002	12.592	0.054	0.054	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.068	0.037	15.719	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.016	-0.015	18.755	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.030	0.006	22.521	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.072	-0.032	25.348	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.916	0.918	27.234	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.023	0.019	22.101	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.945	-0.960	28.538	0.066	0.066	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.815	-0.908	30.063	0.107	0.107	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.010	-0.021	28.149	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.021	0.002	27.098	0.016	0.016	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.089	0.033	26.034	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.071	-0.014	24.099	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.948	0.964	22.695	-0.184	-0.184	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.950	-0.964	21.558	0.208	0.208	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.009	0.005	20.385	0.030	0.030	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.024	-0.010	17.810	0.028	0.028	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.020	0.000	16.683	0.055	0.055	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.014	0.002	15.822	0.075	0.075	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.035	-0.024	14.400	0.035	0.035	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.872	0.930	10.147	-0.890	-0.890	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.009	0.010	11.665	0.101	0.101	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.739	-0.851	9.533	0.686	0.686	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.026	-0.002	13.744	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.029	0.017	16.478	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.050	-0.026	19.997	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.001	-0.007	22.754	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.016	-0.023	26.251	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.011	0.021	29.631	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.934	0.957	32.391	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.941	0.961	35.639	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.024	0.014	37.955	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.958	-0.960	39.817	0.024	0.024	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.042	0.012	32.476	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	57	LEU	0	0.008	-0.005	27.519	0.008	0.008	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.009	-0.025	26.869	0.010	0.010	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.902	-0.942	26.562	0.125	0.125	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.061	-0.015	26.468	0.016	0.016	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.024	-0.029	22.469	0.011	0.011	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.944	-0.958	21.930	0.222	0.222	0.000	0.000	0.000	0.000
56	A	63	GLY	0	-0.005	0.000	18.941	0.017	0.017	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.066	-0.026	16.760	0.052	0.052	0.000	0.000	0.000	0.000
58	A	65	ARG	1	0.901	0.942	16.112	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	66	LEU	0	0.030	0.014	18.402	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.003	0.008	19.430	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	68	PRO	0	0.025	0.037	21.862	0.004	0.004	0.000	0.000	0.000	0.000
62	A	69	ASN	0	0.071	0.036	25.349	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	70	THR	0	-0.010	-0.020	27.104	0.002	0.002	0.000	0.000	0.000	0.000
64	A	71	ALA	0	0.041	0.043	29.792	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	72	GLY	0	-0.054	-0.030	31.566	0.004	0.004	0.000	0.000	0.000	0.000
66	A	73	ALA	0	-0.033	-0.008	33.982	0.000	0.000	0.000	0.000	0.000	0.000
67	A	74	ARG	1	0.852	0.926	35.534	0.016	0.016	0.000	0.000	0.000	0.000
68	A	75	THR	0	0.002	-0.006	37.945	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.045	0.003	35.353	0.001	0.001	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.946	-0.961	36.036	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.821	-0.916	37.768	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	79	ALA	0	0.053	0.027	32.559	0.004	0.004	0.000	0.000	0.000	0.000
73	A	80	VAL	0	0.017	-0.008	32.984	0.003	0.003	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.830	0.935	34.066	0.021	0.021	0.000	0.000	0.000	0.000
75	A	82	LEU	0	-0.003	-0.008	32.563	0.005	0.005	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.042	0.031	29.705	0.006	0.006	0.000	0.000	0.000	0.000
77	A	84	ARG	1	0.806	0.883	30.274	0.036	0.036	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.015	-0.013	32.097	0.005	0.005	0.000	0.000	0.000	0.000
79	A	86	GLY	0	0.064	0.023	29.384	0.007	0.007	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.897	0.957	27.316	0.042	0.042	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.044	-0.017	28.153	0.007	0.007	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.028	-0.013	30.087	0.007	0.007	0.000	0.000	0.000	0.000
83	A	90	THR	0	-0.031	-0.009	24.745	0.008	0.008	0.000	0.000	0.000	0.000
84	A	91	GLY	0	-0.039	-0.012	25.289	0.010	0.010	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.923	-0.958	20.137	0.048	0.048	0.000	0.000	0.000	0.000
86	A	93	ARG	1	0.908	0.940	20.914	0.101	0.101	0.000	0.000	0.000	0.000
87	A	94	TRP	0	-0.049	-0.032	15.549	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.033	0.004	22.241	0.020	0.020	0.000	0.000	0.000	0.000
89	A	96	LYS	1	0.906	0.971	22.928	0.019	0.019	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.040	-0.004	24.493	0.010	0.010	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.855	-0.952	27.429	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	99	VAL	0	0.001	0.005	29.838	0.006	0.006	0.000	0.000	0.000	0.000
93	A	100	ILE	0	-0.009	0.010	30.575	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	101	PRO	0	0.012	0.010	34.742	0.006	0.006	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.830	-0.918	38.001	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	103	PRO	0	-0.058	-0.060	36.039	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	104	THR	0	-0.022	-0.003	36.384	0.004	0.004	0.000	0.000	0.000	0.000
98	A	105	TYR	0	-0.029	-0.017	34.445	0.001	0.001	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.029	-0.006	30.893	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.003	0.001	31.286	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	108	PRO	0	0.020	0.016	29.144	0.004	0.004	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.857	-0.918	32.418	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	110	PRO	0	0.026	-0.002	33.034	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	111	LEU	0	0.027	0.017	33.907	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	112	GLU	-1	-0.838	-0.929	35.974	-0.055	-0.055	0.000	0.000	0.000	0.000
106	A	113	THR	0	0.006	-0.012	29.667	0.002	0.002	0.000	0.000	0.000	0.000
107	A	114	LEU	0	-0.010	-0.002	31.049	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	115	LYS	1	0.898	0.938	32.629	0.059	0.059	0.000	0.000	0.000	0.000
109	A	116	ALA	0	-0.041	-0.022	32.494	0.002	0.002	0.000	0.000	0.000	0.000
110	A	117	ALA	0	0.017	0.001	28.465	0.001	0.001	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.926	-0.949	29.428	-0.098	-0.098	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.984	0.981	31.610	0.052	0.052	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.034	-0.010	28.550	0.004	0.004	0.000	0.000	0.000	0.000
114	A	121	ILE	0	-0.019	-0.006	25.591	0.003	0.003	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.927	-0.955	28.215	-0.070	-0.070	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.888	-0.907	30.833	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.938	-0.972	26.409	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	125	PHE	0	-0.040	-0.016	25.685	0.003	0.003	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.023	-0.019	18.808	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	127	VAL	0	-0.017	-0.007	22.674	0.011	0.011	0.000	0.000	0.000	0.000
121	A	128	LEU	0	-0.006	-0.020	18.203	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	129	PRO	0	-0.008	-0.005	22.569	0.020	0.020	0.000	0.000	0.000	0.000
123	A	130	TYR	0	-0.019	-0.006	24.618	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	131	MET	0	-0.044	-0.026	25.085	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.086	0.035	26.604	0.002	0.002	0.000	0.000	0.000	0.000
126	A	133	PRO	0	0.005	0.010	25.975	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.851	-0.924	27.043	-0.133	-0.133	0.000	0.000	0.000	0.000
128	A	135	LEU	0	0.054	0.015	24.738	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	136	VAL	0	0.001	-0.003	27.417	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.020	-0.024	29.822	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	138	ALA	0	-0.011	-0.001	24.698	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	139	LYS	1	0.922	0.948	25.983	0.235	0.235	0.000	0.000	0.000	0.000
133	A	140	ARG	1	0.897	0.956	27.394	0.122	0.122	0.000	0.000	0.000	0.000
134	A	141	LEU	0	0.027	-0.001	26.011	0.002	0.002	0.000	0.000	0.000	0.000
135	A	142	ALA	0	0.003	-0.010	23.430	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	143	ALA	0	-0.055	-0.021	24.565	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.028	-0.011	27.156	0.007	0.007	0.000	0.000	0.000	0.000
138	A	145	GLY	0	-0.002	0.019	24.082	0.008	0.008	0.000	0.000	0.000	0.000
139	A	146	THR	0	-0.053	-0.004	22.082	0.014	0.014	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.007	-0.005	17.949	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	148	THR	0	-0.084	-0.054	17.693	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	149	VAL	0	0.018	0.010	19.634	0.024	0.024	0.000	0.000	0.000	0.000
143	A	150	MET	0	-0.017	-0.007	20.209	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	151	PRO	0	-0.014	0.016	20.617	0.018	0.018	0.000	0.000	0.000	0.000
145	A	152	LEU	0	0.029	0.013	22.169	0.001	0.001	0.000	0.000	0.000	0.000
146	A	153	ALA	0	0.001	-0.003	21.770	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	154	ALA	0	-0.084	-0.048	23.792	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	155	PRO	0	0.080	0.034	27.288	0.002	0.002	0.000	0.000	0.000	0.000
149	A	156	ILE	0	0.070	0.071	27.132	0.006	0.006	0.000	0.000	0.000	0.000
150	A	157	GLY	0	-0.139	-0.041	27.031	0.005	0.005	0.000	0.000	0.000	0.000
151	A	158	SER	0	-0.009	-0.037	28.456	0.003	0.003	0.000	0.000	0.000	0.000
152	A	159	GLY	0	0.025	0.021	25.809	0.005	0.005	0.000	0.000	0.000	0.000
153	A	160	TRP	0	-0.040	-0.039	26.867	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	161	GLY	0	0.049	0.016	23.989	0.000	0.000	0.000	0.000	0.000	0.000
155	A	162	VAL	0	0.001	0.006	20.601	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.895	0.950	23.717	0.049	0.049	0.000	0.000	0.000	0.000
157	A	164	THR	0	0.001	0.010	25.295	0.000	0.000	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.927	0.974	21.873	0.166	0.166	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.029	0.006	24.335	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.002	-0.001	26.610	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	168	LEU	0	0.027	0.006	20.662	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	169	GLU	-1	-0.901	-0.956	21.208	-0.217	-0.217	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.051	-0.028	22.488	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	171	PHE	0	0.027	0.014	20.640	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	172	ALA	0	0.016	0.017	18.407	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	173	ARG	1	0.876	0.937	19.008	0.188	0.188	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.903	-0.945	21.700	-0.287	-0.287	0.000	0.000	0.000	0.000
168	A	175	LYS	1	0.978	0.995	14.146	0.565	0.565	0.000	0.000	0.000	0.000
169	A	176	ALA	0	-0.036	-0.017	18.195	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	177	SER	0	-0.101	-0.046	19.142	0.017	0.017	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.032	-0.010	20.206	0.037	0.037	0.000	0.000	0.000	0.000
172	A	179	PRO	0	0.012	0.020	17.998	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	180	PRO	0	-0.005	-0.007	13.896	0.002	0.002	0.000	0.000	0.000	0.000
174	A	181	VAL	0	-0.010	-0.020	15.970	0.072	0.072	0.000	0.000	0.000	0.000
175	A	182	VAL	0	-0.036	-0.028	15.409	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	183	VAL	0	0.001	0.003	16.797	0.014	0.014	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.794	-0.907	18.577	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	185	ALA	0	-0.004	0.000	21.122	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	186	GLY	0	0.045	0.021	24.254	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	187	LEU	0	-0.042	-0.020	18.198	0.000	0.000	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.035	-0.002	22.226	0.012	0.012	0.000	0.000	0.000	0.000
182	A	189	LEU	0	-0.010	-0.006	21.488	0.012	0.012	0.000	0.000	0.000	0.000
183	A	190	PRO	0	0.060	0.025	16.262	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	191	SER	0	-0.005	-0.006	16.544	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	192	HIS	0	0.058	0.052	18.407	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	193	ALA	0	0.035	0.017	14.525	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	194	ALA	0	0.020	0.010	13.359	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	195	GLU	-1	-0.850	-0.917	14.424	-0.178	-0.178	0.000	0.000	0.000	0.000
189	A	196	VAL	0	-0.027	-0.031	15.211	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.061	-0.005	10.737	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.932	-0.971	12.252	-0.315	-0.315	0.000	0.000	0.000	0.000
192	A	199	LEU	0	-0.099	-0.044	13.972	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	200	GLY	0	-0.032	-0.026	12.731	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.058	-0.025	13.729	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	202	ASP	-1	-0.868	-0.911	11.649	-0.697	-0.697	0.000	0.000	0.000	0.000
196	A	203	ALA	0	-0.012	-0.017	10.784	0.021	0.021	0.000	0.000	0.000	0.000
197	A	204	VAL	0	-0.017	0.007	12.779	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.012	-0.002	15.185	0.040	0.040	0.000	0.000	0.000	0.000
199	A	206	VAL	0	-0.001	-0.008	17.123	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	207	ASN	0	-0.022	-0.026	19.560	0.021	0.021	0.000	0.000	0.000	0.000
201	A	208	THR	0	0.085	0.006	22.849	0.008	0.008	0.000	0.000	0.000	0.000
202	A	209	ALA	0	0.013	0.039	21.569	0.004	0.004	0.000	0.000	0.000	0.000
203	A	210	ILE	0	-0.025	-0.006	17.957	0.005	0.005	0.000	0.000	0.000	0.000
204	A	211	ALA	0	0.001	0.004	22.449	0.006	0.006	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.931	-0.974	25.635	0.028	0.028	0.000	0.000	0.000	0.000
206	A	213	ALA	0	-0.067	-0.015	24.929	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	214	GLN	0	0.022	-0.007	26.894	0.001	0.001	0.000	0.000	0.000	0.000
208	A	215	ASP	-1	-0.872	-0.933	25.062	0.137	0.137	0.000	0.000	0.000	0.000
209	A	216	PRO	0	0.009	0.004	23.897	0.011	0.011	0.000	0.000	0.000	0.000
210	A	217	PRO	0	0.032	0.008	21.349	0.013	0.013	0.000	0.000	0.000	0.000
211	A	218	ALA	0	0.057	0.042	19.867	0.024	0.024	0.000	0.000	0.000	0.000
212	A	219	MET	0	-0.034	-0.012	19.399	0.004	0.004	0.000	0.000	0.000	0.000
213	A	220	ALA	0	0.008	-0.012	18.007	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	221	GLU	-1	-0.913	-0.948	15.024	0.333	0.333	0.000	0.000	0.000	0.000
215	A	222	ALA	0	-0.026	-0.011	14.536	0.005	0.005	0.000	0.000	0.000	0.000
216	A	223	PHE	0	0.029	-0.022	14.825	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	224	ARG	1	0.887	0.968	9.757	-0.569	-0.569	0.000	0.000	0.000	0.000
218	A	225	LEU	0	-0.024	-0.012	10.308	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	226	ALA	0	0.000	0.007	10.794	-0.071	-0.071	0.000	0.000	0.000	0.000
220	A	227	VAL	0	0.012	-0.005	9.042	-0.084	-0.084	0.000	0.000	0.000	0.000
221	A	228	GLU	-1	-0.928	-0.971	5.529	0.666	0.666	0.000	0.000	0.000	0.000
222	A	229	ALA	0	-0.057	-0.033	7.200	-0.213	-0.213	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.048	0.015	9.838	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	231	ARG	1	0.848	0.909	5.577	1.241	1.241	0.000	0.000	0.000	0.000
225	A	232	LYS	1	0.931	0.950	3.729	-0.023	0.163	0.002	-0.031	-0.158	0.000
226	A	233	ALA	0	0.019	0.022	7.422	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	234	TYR	0	0.009	0.014	9.876	0.018	0.018	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.069	-0.040	5.320	-0.044	-0.044	0.000	0.000	0.000	0.000
229	A	236	ALA	0	-0.050	-0.012	9.319	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	237	GLY	0	-0.031	0.002	11.432	0.067	0.067	0.000	0.000	0.000	0.000
231	A	238	PRO	0	-0.003	0.001	14.384	0.052	0.052	0.000	0.000	0.000	0.000
232	A	239	MET	0	-0.014	0.002	16.866	0.009	0.009	0.000	0.000	0.000	0.000
233	A	240	ARG	1	0.970	0.961	20.387	0.218	0.218	0.000	0.000	0.000	0.000
234	A	241	PRO	0	-0.004	0.020	22.804	0.012	0.012	0.000	0.000	0.000	0.000

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