FMO DATABASE

FMODB ID: 7G5RK

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	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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2787562.933217
FMO2-HF: Nuclear repulsion	2700310.732537
FMO2-HF: Total energy	-87252.20068
FMO2-MP2: Total energy	-87508.251098

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.
-1.142	1.52	0.147	-0.179	-2.63	0.005

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 : 0.034 / 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	-0.062	-0.041	2.581	-0.697	1.633	0.147	-0.135	-2.342	0.005
4	A	4	TRP	0	0.006	-0.002	5.224	-0.433	-0.397	-0.001	-0.007	-0.028	0.000
5	A	5	LYS	1	0.893	0.929	8.760	0.509	0.509	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.036	0.036	11.247	0.025	0.025	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.057	0.027	14.741	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.044	-0.027	14.243	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.001	-0.003	12.802	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.820	-0.878	5.257	-1.496	-1.496	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.022	0.016	9.263	0.122	0.122	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.808	0.861	4.701	-0.408	-0.285	-0.001	-0.010	-0.112	0.000
13	A	13	SER	0	0.004	0.010	6.440	0.472	0.472	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.814	0.897	6.466	-0.219	-0.219	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.002	-0.001	10.227	-0.130	-0.130	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.021	0.002	12.986	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.051	0.022	16.150	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.002	-0.006	19.151	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.000	-0.010	22.925	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.050	-0.022	25.692	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.810	0.864	27.583	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.041	0.022	22.112	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.953	-0.963	28.852	0.059	0.059	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.795	-0.892	30.353	0.095	0.095	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.016	-0.037	28.441	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.011	0.000	27.369	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.087	0.032	26.312	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.066	-0.019	24.152	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.937	0.964	22.951	-0.146	-0.146	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.947	-0.963	21.834	0.171	0.171	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.005	0.007	20.591	0.026	0.026	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.008	-0.013	18.304	0.028	0.028	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.006	0.007	16.946	0.049	0.049	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.006	0.005	16.091	0.060	0.060	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.029	-0.020	14.633	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.872	0.929	10.427	-0.618	-0.618	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.013	0.008	11.931	0.103	0.103	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.729	-0.856	9.699	0.631	0.631	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.040	-0.010	13.868	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.032	0.014	16.657	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.004	0.001	20.175	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.038	-0.027	22.967	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.011	-0.016	26.450	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.028	0.022	29.846	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.939	0.962	32.605	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.938	0.960	35.846	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.026	0.014	38.034	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.962	-0.962	39.987	0.028	0.028	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.036	0.009	32.549	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.002	-0.010	27.760	0.007	0.007	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.014	-0.027	27.311	0.009	0.009	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.884	-0.931	26.634	0.104	0.104	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.059	-0.021	26.497	0.012	0.012	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.030	-0.028	22.749	0.010	0.010	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.947	-0.957	22.009	0.181	0.181	0.000	0.000	0.000	0.000
56	A	63	GLY	0	-0.008	-0.003	18.944	0.012	0.012	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.067	-0.022	16.645	0.044	0.044	0.000	0.000	0.000	0.000
58	A	65	ARG	1	0.847	0.894	15.452	-0.121	-0.121	0.000	0.000	0.000	0.000
59	A	66	LEU	0	0.022	0.010	18.542	0.000	0.000	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.009	-0.003	19.511	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	68	PRO	0	0.020	0.045	22.084	0.002	0.002	0.000	0.000	0.000	0.000
62	A	69	ASN	0	0.033	0.004	25.603	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	70	THR	0	-0.021	-0.009	27.361	0.000	0.000	0.000	0.000	0.000	0.000
64	A	71	ALA	0	0.045	0.031	30.284	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	72	GLY	0	-0.065	-0.035	31.830	0.002	0.002	0.000	0.000	0.000	0.000
66	A	73	ALA	0	-0.027	0.000	34.331	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	74	ARG	1	0.811	0.870	35.854	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	75	THR	0	-0.002	-0.012	38.273	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.078	0.023	35.606	0.002	0.002	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.863	-0.908	36.201	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.801	-0.865	38.021	0.000	0.000	0.000	0.000	0.000	0.000
72	A	79	ALA	0	0.043	0.021	32.776	0.003	0.003	0.000	0.000	0.000	0.000
73	A	80	VAL	0	-0.010	-0.019	33.053	0.003	0.003	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.800	0.897	34.122	0.004	0.004	0.000	0.000	0.000	0.000
75	A	82	LEU	0	-0.003	-0.008	32.939	0.003	0.003	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.042	0.031	29.716	0.005	0.005	0.000	0.000	0.000	0.000
77	A	84	ARG	1	0.778	0.856	30.334	0.015	0.015	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.009	-0.008	32.115	0.003	0.003	0.000	0.000	0.000	0.000
79	A	86	GLY	0	0.065	0.021	29.611	0.005	0.005	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.846	0.937	26.830	0.021	0.021	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.040	-0.011	28.154	0.005	0.005	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.029	-0.012	30.426	0.005	0.005	0.000	0.000	0.000	0.000
83	A	90	THR	0	-0.027	-0.016	24.843	0.006	0.006	0.000	0.000	0.000	0.000
84	A	91	GLY	0	-0.051	-0.020	25.316	0.008	0.008	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.839	-0.902	19.621	0.060	0.060	0.000	0.000	0.000	0.000
86	A	93	ARG	1	0.783	0.855	20.985	0.057	0.057	0.000	0.000	0.000	0.000
87	A	94	TRP	0	-0.040	-0.023	15.439	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.022	-0.003	22.283	0.014	0.014	0.000	0.000	0.000	0.000
89	A	96	LYS	1	0.831	0.925	23.243	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.036	-0.003	24.780	0.005	0.005	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.799	-0.906	27.737	0.008	0.008	0.000	0.000	0.000	0.000
92	A	99	VAL	0	0.005	0.008	30.138	0.003	0.003	0.000	0.000	0.000	0.000
93	A	100	ILE	0	-0.009	0.012	30.954	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	101	PRO	0	0.010	0.010	35.191	0.003	0.003	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.794	-0.877	38.428	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	103	PRO	0	-0.043	-0.043	36.361	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	104	THR	0	-0.056	-0.040	36.781	0.003	0.003	0.000	0.000	0.000	0.000
98	A	105	TYR	0	-0.035	-0.024	34.853	0.001	0.001	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.030	-0.012	31.695	0.000	0.000	0.000	0.000	0.000	0.000
100	A	107	LEU	0	0.025	0.021	31.572	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	108	PRO	0	0.009	0.018	29.659	0.002	0.002	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.850	-0.919	32.856	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	110	PRO	0	0.026	0.012	33.475	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	111	LEU	0	0.042	0.021	34.219	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	112	GLU	-1	-0.797	-0.897	36.137	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	113	THR	0	-0.013	-0.027	29.993	0.002	0.002	0.000	0.000	0.000	0.000
107	A	114	LEU	0	-0.008	-0.005	31.080	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	115	LYS	1	0.841	0.894	32.733	0.031	0.031	0.000	0.000	0.000	0.000
109	A	116	ALA	0	-0.042	-0.023	32.608	0.001	0.001	0.000	0.000	0.000	0.000
110	A	117	ALA	0	0.015	0.000	28.499	0.001	0.001	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.934	-0.955	29.523	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.967	0.986	31.708	0.026	0.026	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.025	-0.010	28.569	0.003	0.003	0.000	0.000	0.000	0.000
114	A	121	ILE	0	-0.005	-0.002	25.865	0.002	0.002	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.924	-0.953	28.306	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.840	-0.877	30.895	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.813	-0.871	26.155	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	125	PHE	0	-0.040	-0.028	25.702	0.004	0.004	0.000	0.000	0.000	0.000
119	A	126	LEU	0	-0.021	-0.017	19.012	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	127	VAL	0	-0.006	-0.004	22.740	0.011	0.011	0.000	0.000	0.000	0.000
121	A	128	LEU	0	-0.010	-0.026	18.408	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	129	PRO	0	-0.012	-0.002	22.874	0.014	0.014	0.000	0.000	0.000	0.000
123	A	130	TYR	0	-0.017	-0.031	25.076	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	131	MET	0	-0.050	-0.028	25.583	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.082	0.034	27.021	0.003	0.003	0.000	0.000	0.000	0.000
126	A	133	PRO	0	0.004	0.013	26.419	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.847	-0.940	27.414	-0.082	-0.082	0.000	0.000	0.000	0.000
128	A	135	LEU	0	0.057	0.021	25.126	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	136	VAL	0	0.008	0.000	27.783	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.010	-0.009	30.313	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.002	0.002	25.055	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	139	LYS	1	0.849	0.887	25.807	0.161	0.161	0.000	0.000	0.000	0.000
133	A	140	ARG	1	0.903	0.958	27.535	0.076	0.076	0.000	0.000	0.000	0.000
134	A	141	LEU	0	0.025	-0.001	26.291	0.000	0.000	0.000	0.000	0.000	0.000
135	A	142	ALA	0	-0.003	-0.010	23.630	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	143	ALA	0	-0.051	-0.022	24.704	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.026	-0.007	27.299	0.004	0.004	0.000	0.000	0.000	0.000
138	A	145	GLY	0	-0.005	0.017	24.209	0.005	0.005	0.000	0.000	0.000	0.000
139	A	146	THR	0	-0.055	-0.018	22.400	0.010	0.010	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.000	-0.005	18.073	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	148	THR	0	-0.072	-0.045	17.830	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	149	VAL	0	0.034	0.021	19.782	0.010	0.010	0.000	0.000	0.000	0.000
143	A	150	MET	0	-0.020	-0.005	20.469	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	151	PRO	0	-0.031	0.014	21.011	0.009	0.009	0.000	0.000	0.000	0.000
145	A	152	LEU	0	0.038	0.013	22.563	0.004	0.004	0.000	0.000	0.000	0.000
146	A	153	ALA	0	0.007	0.000	22.104	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	154	ALA	0	-0.075	-0.027	24.125	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	155	PRO	0	0.056	0.024	27.617	0.003	0.003	0.000	0.000	0.000	0.000
149	A	156	ILE	0	0.068	0.045	27.078	0.005	0.005	0.000	0.000	0.000	0.000
150	A	157	GLY	0	-0.045	-0.010	27.383	0.001	0.001	0.000	0.000	0.000	0.000
151	A	158	SER	0	-0.027	-0.034	28.796	0.001	0.001	0.000	0.000	0.000	0.000
152	A	159	GLY	0	0.014	0.014	26.085	0.002	0.002	0.000	0.000	0.000	0.000
153	A	160	TRP	0	-0.061	-0.048	27.139	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	161	GLY	0	0.041	0.018	24.231	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	162	VAL	0	0.000	0.005	20.689	0.001	0.001	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.920	0.957	23.966	0.017	0.017	0.000	0.000	0.000	0.000
157	A	164	THR	0	-0.011	-0.015	25.599	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.847	0.897	21.764	0.101	0.101	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.000	-0.011	24.580	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	167	LEU	0	0.012	0.006	26.899	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	168	LEU	0	0.028	0.009	21.172	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	169	GLU	-1	-0.805	-0.877	21.492	-0.145	-0.145	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.049	-0.028	22.730	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	171	PHE	0	0.020	0.010	21.050	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	172	ALA	0	0.014	0.019	18.607	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	173	ARG	1	0.845	0.920	19.320	0.120	0.120	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.873	-0.912	21.996	-0.196	-0.196	0.000	0.000	0.000	0.000
168	A	175	LYS	1	0.923	0.961	14.521	0.341	0.341	0.000	0.000	0.000	0.000
169	A	176	ALA	0	-0.021	-0.006	18.163	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	177	SER	0	-0.082	-0.023	19.212	0.010	0.010	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.038	-0.009	20.727	0.024	0.024	0.000	0.000	0.000	0.000
172	A	179	PRO	0	0.013	0.019	18.133	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	180	PRO	0	0.006	-0.002	14.042	0.009	0.009	0.000	0.000	0.000	0.000
174	A	181	VAL	0	-0.020	-0.010	16.353	0.044	0.044	0.000	0.000	0.000	0.000
175	A	182	VAL	0	-0.019	-0.018	15.719	0.008	0.008	0.000	0.000	0.000	0.000
176	A	183	VAL	0	-0.005	-0.001	17.201	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.803	-0.908	18.968	0.017	0.017	0.000	0.000	0.000	0.000
178	A	185	ALA	0	0.020	0.016	21.525	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	186	GLY	0	0.049	0.023	24.608	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	187	LEU	0	-0.041	-0.020	18.387	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.036	0.002	22.513	0.009	0.009	0.000	0.000	0.000	0.000
182	A	189	LEU	0	-0.023	-0.010	21.667	0.007	0.007	0.000	0.000	0.000	0.000
183	A	190	PRO	0	0.059	0.023	16.513	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	191	SER	0	-0.002	-0.005	16.695	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	192	HIS	0	0.068	0.045	18.538	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	193	ALA	0	0.037	0.019	14.808	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	194	ALA	0	0.018	0.012	13.514	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	195	GLU	-1	-0.815	-0.890	14.566	-0.104	-0.104	0.000	0.000	0.000	0.000
189	A	196	VAL	0	-0.027	-0.029	15.947	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.048	-0.008	10.938	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.942	-0.972	12.439	-0.200	-0.200	0.000	0.000	0.000	0.000
192	A	199	LEU	0	-0.078	-0.033	14.087	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	200	GLY	0	-0.018	-0.031	12.947	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.075	-0.039	13.991	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	202	ASP	-1	-0.841	-0.916	12.027	-0.383	-0.383	0.000	0.000	0.000	0.000
196	A	203	ALA	0	0.006	-0.012	11.212	0.076	0.076	0.000	0.000	0.000	0.000
197	A	204	VAL	0	-0.022	0.007	13.203	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.008	-0.007	15.600	0.036	0.036	0.000	0.000	0.000	0.000
199	A	206	VAL	0	-0.008	-0.005	17.393	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	207	ASN	0	-0.014	-0.027	19.919	0.008	0.008	0.000	0.000	0.000	0.000
201	A	208	THR	0	0.035	0.025	23.205	0.000	0.000	0.000	0.000	0.000	0.000
202	A	209	ALA	0	0.002	0.022	21.832	0.001	0.001	0.000	0.000	0.000	0.000
203	A	210	ILE	0	-0.029	-0.015	18.166	0.001	0.001	0.000	0.000	0.000	0.000
204	A	211	ALA	0	0.017	0.019	22.709	0.002	0.002	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.823	-0.912	25.916	0.035	0.035	0.000	0.000	0.000	0.000
206	A	213	ALA	0	-0.062	-0.014	25.110	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	214	GLN	0	0.013	-0.011	27.095	0.001	0.001	0.000	0.000	0.000	0.000
208	A	215	ASP	-1	-0.868	-0.928	24.871	0.116	0.116	0.000	0.000	0.000	0.000
209	A	216	PRO	0	0.023	0.015	24.055	0.010	0.010	0.000	0.000	0.000	0.000
210	A	217	PRO	0	0.036	0.007	21.527	0.014	0.014	0.000	0.000	0.000	0.000
211	A	218	ALA	0	0.046	0.033	20.013	0.021	0.021	0.000	0.000	0.000	0.000
212	A	219	MET	0	-0.044	-0.012	19.503	0.005	0.005	0.000	0.000	0.000	0.000
213	A	220	ALA	0	0.009	-0.009	18.288	0.001	0.001	0.000	0.000	0.000	0.000
214	A	221	GLU	-1	-0.847	-0.900	14.720	0.310	0.310	0.000	0.000	0.000	0.000
215	A	222	ALA	0	-0.032	-0.014	14.641	0.007	0.007	0.000	0.000	0.000	0.000
216	A	223	PHE	0	0.033	-0.019	14.928	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	224	ARG	1	0.753	0.863	9.670	-0.460	-0.460	0.000	0.000	0.000	0.000
218	A	225	LEU	0	-0.019	-0.010	10.463	0.015	0.015	0.000	0.000	0.000	0.000
219	A	226	ALA	0	-0.007	0.003	10.824	-0.059	-0.059	0.000	0.000	0.000	0.000
220	A	227	VAL	0	0.015	0.002	8.997	-0.056	-0.056	0.000	0.000	0.000	0.000
221	A	228	GLU	-1	-0.870	-0.914	6.199	0.570	0.570	0.000	0.000	0.000	0.000
222	A	229	ALA	0	-0.051	-0.032	7.205	-0.197	-0.197	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.047	0.015	9.804	-0.071	-0.071	0.000	0.000	0.000	0.000
224	A	231	ARG	1	0.833	0.895	5.943	0.453	0.453	0.000	0.000	0.000	0.000
225	A	232	LYS	1	0.927	0.947	3.785	0.083	0.256	0.002	-0.027	-0.148	0.000
226	A	233	ALA	0	0.031	0.025	7.325	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	234	TYR	0	0.008	0.017	10.157	0.006	0.006	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.073	-0.041	5.322	-0.041	-0.041	0.000	0.000	0.000	0.000
229	A	236	ALA	0	-0.047	-0.011	9.229	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	237	GLY	0	-0.035	0.001	11.152	0.049	0.049	0.000	0.000	0.000	0.000
231	A	238	PRO	0	-0.012	-0.001	14.204	0.035	0.035	0.000	0.000	0.000	0.000
232	A	239	MET	0	-0.012	0.005	16.738	0.007	0.007	0.000	0.000	0.000	0.000
233	A	240	ARG	1	0.961	0.965	20.165	0.170	0.170	0.000	0.000	0.000	0.000
234	A	241	PRO	0	0.010	0.015	22.772	0.007	0.007	0.000	0.000	0.000	0.000

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