FMO DATABASE

FMODB ID: Q83RY

Calculation Name: 2HTM-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2797725.053421
FMO2-HF: Nuclear repulsion	2710284.797568
FMO2-HF: Total energy	-87440.255852
FMO2-MP2: Total energy	-87696.998905

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.
-0.415	3.093	0.425	-1.065	-2.867	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 : 0.013 / q_NPA : 0.019

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	-0.090	-0.054	2.470	-0.705	2.428	0.422	-1.009	-2.546	0.003
4	A	4	TRP	0	0.021	0.010	5.006	-0.338	-0.283	0.000	-0.011	-0.044	0.000
5	A	5	LYS	1	0.963	0.957	8.728	0.794	0.794	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.039	0.036	11.217	0.039	0.039	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.060	0.023	14.716	0.062	0.062	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.083	-0.046	14.214	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.023	-0.010	12.769	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.877	-0.905	5.893	-1.833	-1.833	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.021	0.003	9.021	0.200	0.200	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.890	0.912	4.637	-0.626	-0.494	0.000	-0.014	-0.118	0.000
13	A	13	SER	0	-0.019	-0.004	6.246	0.288	0.288	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.856	0.915	5.795	0.536	0.536	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.001	0.000	9.784	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.021	-0.001	12.592	0.053	0.053	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.066	0.036	15.719	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.014	-0.013	18.755	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.027	0.004	22.521	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.067	-0.029	25.348	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.912	0.916	27.234	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.024	0.019	22.101	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.944	-0.959	28.538	0.055	0.055	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.813	-0.908	30.063	0.094	0.094	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.011	-0.022	28.149	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.019	0.003	27.098	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.089	0.033	26.034	0.017	0.017	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.073	-0.015	24.099	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.946	0.964	22.695	-0.165	-0.165	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.946	-0.963	21.558	0.189	0.189	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.006	0.005	20.385	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.016	-0.013	17.810	0.026	0.026	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.016	0.002	16.683	0.052	0.052	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.012	0.003	15.822	0.071	0.071	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.032	-0.023	14.400	0.032	0.032	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.867	0.929	10.147	-0.825	-0.825	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.009	0.010	11.665	0.091	0.091	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.739	-0.852	9.533	0.587	0.587	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.026	-0.001	13.744	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.030	0.015	16.478	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.052	-0.027	19.997	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.001	-0.006	22.754	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.017	-0.024	26.251	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.010	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	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.940	0.960	35.639	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.022	0.010	37.955	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.945	-0.952	39.817	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	NME	0	-0.012	-0.004	42.006	0.003	0.003	0.000	0.000	0.000	0.000
50	A	55	ACE	0	-0.016	-0.021	34.141	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	56	GLY	0	0.071	0.025	32.346	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.009	-0.001	27.521	0.008	0.008	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.010	-0.024	26.870	0.009	0.009	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.898	-0.938	26.562	0.112	0.112	0.000	0.000	0.000	0.000
55	A	60	ALA	0	-0.055	-0.012	26.469	0.015	0.015	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.030	-0.031	22.468	0.010	0.010	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.942	-0.957	21.930	0.200	0.200	0.000	0.000	0.000	0.000
58	A	63	GLY	0	-0.003	0.000	18.941	0.018	0.018	0.000	0.000	0.000	0.000
59	A	64	VAL	0	-0.068	-0.026	16.760	0.047	0.047	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.902	0.941	16.092	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.029	0.015	18.402	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.001	0.008	19.435	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	68	PRO	0	0.030	0.038	21.862	0.005	0.005	0.000	0.000	0.000	0.000
64	A	69	ASN	0	0.068	0.036	25.349	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	70	THR	0	-0.013	-0.022	27.104	0.003	0.003	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.044	0.044	29.792	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	72	GLY	0	-0.054	-0.030	31.566	0.005	0.005	0.000	0.000	0.000	0.000
68	A	73	ALA	0	-0.036	-0.008	33.980	0.001	0.001	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.856	0.927	35.534	0.021	0.021	0.000	0.000	0.000	0.000
70	A	75	THR	0	0.000	-0.008	37.946	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	76	ALA	0	0.045	0.002	35.354	0.001	0.001	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.945	-0.960	36.036	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.817	-0.915	37.768	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	79	ALA	0	0.050	0.025	32.559	0.003	0.003	0.000	0.000	0.000	0.000
75	A	80	VAL	0	0.006	-0.012	32.984	0.002	0.002	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.839	0.939	34.066	0.026	0.026	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.005	-0.009	32.563	0.005	0.005	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.044	0.032	29.706	0.005	0.005	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.810	0.884	30.274	0.041	0.041	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.018	-0.014	32.108	0.005	0.005	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.067	0.023	29.385	0.007	0.007	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.897	0.957	27.331	0.049	0.049	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.046	-0.017	28.152	0.006	0.006	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.030	-0.013	30.087	0.007	0.007	0.000	0.000	0.000	0.000
85	A	90	THR	0	-0.032	-0.010	24.745	0.007	0.007	0.000	0.000	0.000	0.000
86	A	91	GLY	0	-0.037	-0.012	25.290	0.009	0.009	0.000	0.000	0.000	0.000
87	A	92	GLU	-1	-0.924	-0.959	20.133	0.025	0.025	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.909	0.940	20.966	0.110	0.110	0.000	0.000	0.000	0.000
89	A	94	TRP	0	-0.047	-0.031	15.549	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.030	0.002	22.269	0.020	0.020	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.902	0.970	22.929	0.033	0.033	0.000	0.000	0.000	0.000
92	A	97	LEU	0	-0.039	-0.003	24.493	0.011	0.011	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.851	-0.950	27.429	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.003	0.005	29.838	0.006	0.006	0.000	0.000	0.000	0.000
95	A	100	ILE	0	-0.006	0.011	30.574	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	101	PRO	0	0.008	0.007	34.742	0.006	0.006	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.828	-0.918	38.001	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.059	-0.060	36.039	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	104	THR	0	-0.022	-0.003	36.384	0.003	0.003	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.028	-0.017	34.445	0.001	0.001	0.000	0.000	0.000	0.000
101	A	106	LEU	0	-0.030	-0.007	30.894	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.004	0.001	31.286	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	108	PRO	0	0.023	0.017	29.144	0.004	0.004	0.000	0.000	0.000	0.000
104	A	109	ASP	-1	-0.857	-0.918	32.418	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.024	-0.003	33.034	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	111	LEU	0	0.028	0.017	33.908	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.840	-0.929	35.974	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	113	THR	0	0.011	-0.010	29.667	0.002	0.002	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.012	-0.003	31.128	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.898	0.938	32.702	0.063	0.063	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.038	-0.021	32.495	0.002	0.002	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.011	-0.002	28.534	0.001	0.001	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.924	-0.948	29.495	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	119	ARG	1	0.985	0.982	31.679	0.056	0.056	0.000	0.000	0.000	0.000
115	A	120	LEU	0	-0.034	-0.011	28.593	0.004	0.004	0.000	0.000	0.000	0.000
116	A	121	ILE	0	-0.023	-0.007	25.659	0.002	0.002	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.923	-0.954	28.279	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.887	-0.907	30.889	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.937	-0.972	26.459	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	125	PHE	0	-0.040	-0.016	25.730	0.002	0.002	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.023	-0.019	18.852	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.017	-0.007	22.720	0.010	0.010	0.000	0.000	0.000	0.000
123	A	128	LEU	0	-0.008	-0.020	18.203	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	129	PRO	0	-0.009	-0.007	22.569	0.020	0.020	0.000	0.000	0.000	0.000
125	A	130	TYR	0	-0.019	-0.005	24.618	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	131	MET	0	-0.045	-0.026	25.085	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	132	GLY	0	0.088	0.035	26.604	0.001	0.001	0.000	0.000	0.000	0.000
128	A	133	PRO	0	0.007	0.012	25.975	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	134	ASP	-1	-0.851	-0.925	27.043	-0.135	-0.135	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.055	0.015	24.738	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.001	-0.002	27.417	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.022	-0.024	29.822	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.013	-0.001	24.698	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.922	0.948	26.076	0.232	0.232	0.000	0.000	0.000	0.000
135	A	140	ARG	1	0.899	0.956	27.429	0.124	0.124	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.029	0.000	26.092	0.002	0.002	0.000	0.000	0.000	0.000
137	A	142	ALA	0	0.003	-0.010	23.531	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.056	-0.021	24.663	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.025	-0.010	27.257	0.008	0.008	0.000	0.000	0.000	0.000
140	A	145	GLY	0	-0.004	0.018	24.171	0.007	0.007	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.055	-0.005	22.164	0.013	0.013	0.000	0.000	0.000	0.000
142	A	147	ALA	0	0.008	-0.005	18.014	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	148	THR	0	-0.085	-0.054	17.693	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	149	VAL	0	0.017	0.010	19.634	0.026	0.026	0.000	0.000	0.000	0.000
145	A	150	MET	0	-0.019	-0.008	20.209	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	151	PRO	0	-0.010	0.016	20.617	0.019	0.019	0.000	0.000	0.000	0.000
147	A	152	LEU	0	0.027	0.012	22.169	0.001	0.001	0.000	0.000	0.000	0.000
148	A	153	ALA	0	-0.004	-0.004	21.770	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	154	ALA	0	-0.082	-0.047	23.792	0.001	0.001	0.000	0.000	0.000	0.000
150	A	155	PRO	0	0.084	0.034	27.288	0.002	0.002	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.073	0.073	27.132	0.006	0.006	0.000	0.000	0.000	0.000
152	A	157	GLY	0	-0.145	-0.044	27.031	0.005	0.005	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.005	-0.036	28.456	0.003	0.003	0.000	0.000	0.000	0.000
154	A	159	GLY	0	0.022	0.020	25.809	0.005	0.005	0.000	0.000	0.000	0.000
155	A	160	TRP	0	-0.038	-0.038	26.867	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	161	GLY	0	0.050	0.016	23.989	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	VAL	0	0.001	0.005	20.601	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	163	ARG	1	0.896	0.950	23.717	0.057	0.057	0.000	0.000	0.000	0.000
159	A	164	THR	0	-0.003	0.008	25.295	0.001	0.001	0.000	0.000	0.000	0.000
160	A	165	ARG	1	0.926	0.974	21.873	0.171	0.171	0.000	0.000	0.000	0.000
161	A	166	ALA	0	0.031	0.007	24.335	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.001	-0.001	26.610	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	168	LEU	0	0.025	0.004	20.662	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	169	GLU	-1	-0.899	-0.954	21.208	-0.220	-0.220	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.051	-0.028	22.488	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	171	PHE	0	0.024	0.013	20.640	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.016	0.017	18.407	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.880	0.938	19.008	0.188	0.188	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.907	-0.947	21.700	-0.282	-0.282	0.000	0.000	0.000	0.000
170	A	175	LYS	1	0.982	0.997	14.146	0.559	0.559	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.037	-0.017	18.195	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	177	SER	0	-0.103	-0.047	19.142	0.019	0.019	0.000	0.000	0.000	0.000
173	A	178	LEU	0	-0.034	-0.012	20.206	0.037	0.037	0.000	0.000	0.000	0.000
174	A	179	PRO	0	0.014	0.021	18.097	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	180	PRO	0	-0.005	-0.007	13.983	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	VAL	0	-0.008	-0.019	15.970	0.073	0.073	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.042	-0.029	15.408	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.010	0.005	16.797	0.017	0.017	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.799	-0.908	18.577	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	185	ALA	0	-0.003	0.000	21.122	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.048	0.024	24.254	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	187	LEU	0	-0.044	-0.021	18.198	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	GLY	0	0.038	-0.002	22.226	0.013	0.013	0.000	0.000	0.000	0.000
184	A	189	LEU	0	-0.012	-0.008	21.488	0.012	0.012	0.000	0.000	0.000	0.000
185	A	190	PRO	0	0.055	0.023	16.263	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.011	-0.008	16.544	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	192	HIS	0	0.071	0.058	18.407	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	193	ALA	0	0.034	0.016	14.526	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	194	ALA	0	0.018	0.010	13.359	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	195	GLU	-1	-0.846	-0.915	14.424	-0.187	-0.187	0.000	0.000	0.000	0.000
191	A	196	VAL	0	-0.028	-0.031	15.210	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	197	MET	0	-0.068	-0.007	10.737	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.926	-0.969	12.252	-0.328	-0.328	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.102	-0.044	13.972	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	200	GLY	0	-0.031	-0.027	12.731	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.060	-0.026	13.729	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.868	-0.910	11.649	-0.705	-0.705	0.000	0.000	0.000	0.000
198	A	203	ALA	0	-0.015	-0.018	10.784	0.017	0.017	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.016	0.007	12.779	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	205	LEU	0	-0.008	-0.001	15.185	0.038	0.038	0.000	0.000	0.000	0.000
201	A	206	VAL	0	-0.008	-0.011	17.123	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	207	ASN	0	-0.016	-0.024	19.560	0.021	0.021	0.000	0.000	0.000	0.000
203	A	208	THR	0	0.082	0.005	22.849	0.008	0.008	0.000	0.000	0.000	0.000
204	A	209	ALA	0	0.012	0.039	21.568	0.004	0.004	0.000	0.000	0.000	0.000
205	A	210	ILE	0	-0.026	-0.006	17.957	0.005	0.005	0.000	0.000	0.000	0.000
206	A	211	ALA	0	0.004	0.006	22.449	0.006	0.006	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.935	-0.976	25.635	0.017	0.017	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.063	-0.013	24.929	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	214	GLN	0	0.022	-0.007	26.894	0.001	0.001	0.000	0.000	0.000	0.000
210	A	215	ASP	-1	-0.871	-0.934	25.062	0.121	0.121	0.000	0.000	0.000	0.000
211	A	216	PRO	0	0.007	0.004	23.897	0.010	0.010	0.000	0.000	0.000	0.000
212	A	217	PRO	0	0.034	0.009	21.349	0.012	0.012	0.000	0.000	0.000	0.000
213	A	218	ALA	0	0.056	0.042	19.867	0.021	0.021	0.000	0.000	0.000	0.000
214	A	219	MET	0	-0.034	-0.013	19.399	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	ALA	0	0.015	-0.010	18.007	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.917	-0.949	15.024	0.299	0.299	0.000	0.000	0.000	0.000
217	A	222	ALA	0	-0.026	-0.011	14.536	0.001	0.001	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.026	-0.024	14.825	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	224	ARG	1	0.890	0.970	9.757	-0.515	-0.515	0.000	0.000	0.000	0.000
220	A	225	LEU	0	-0.023	-0.011	10.308	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	226	ALA	0	-0.003	0.006	10.794	-0.075	-0.075	0.000	0.000	0.000	0.000
222	A	227	VAL	0	0.009	-0.006	9.042	-0.084	-0.084	0.000	0.000	0.000	0.000
223	A	228	GLU	-1	-0.925	-0.969	5.529	0.574	0.574	0.000	0.000	0.000	0.000
224	A	229	ALA	0	-0.057	-0.034	7.200	-0.217	-0.217	0.000	0.000	0.000	0.000
225	A	230	GLY	0	0.046	0.014	9.838	-0.080	-0.080	0.000	0.000	0.000	0.000
226	A	231	ARG	1	0.849	0.909	5.577	1.252	1.252	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.933	0.951	3.729	0.088	0.276	0.003	-0.031	-0.159	0.000
228	A	233	ALA	0	0.018	0.021	7.422	0.004	0.004	0.000	0.000	0.000	0.000
229	A	234	TYR	0	0.009	0.015	9.876	0.022	0.022	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.072	-0.040	5.320	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	236	ALA	0	-0.047	-0.012	9.319	0.009	0.009	0.000	0.000	0.000	0.000
232	A	237	GLY	0	-0.032	0.002	11.432	0.072	0.072	0.000	0.000	0.000	0.000
233	A	238	PRO	0	-0.005	0.000	14.384	0.054	0.054	0.000	0.000	0.000	0.000
234	A	239	MET	0	-0.015	0.001	16.866	0.013	0.013	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.972	0.960	20.387	0.213	0.213	0.000	0.000	0.000	0.000
236	A	241	PRO	0	-0.008	0.012	22.809	0.015	0.015	0.000	0.000	0.000	0.000
237	A	242	NME	0	0.001	0.008	25.845	-0.005	-0.005	0.000	0.000	0.000	0.000

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