FMO DATABASE

FMODB ID: 6GG4Z

Calculation Name: 4O7H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O7H

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-27

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2888482.990844
FMO2-HF: Nuclear repulsion	2799493.528187
FMO2-HF: Total energy	-88989.462657
FMO2-MP2: Total energy	-89252.055581

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.
-15.033	-8.073	4.872	-3.619	-8.213	-0.026

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 : -0.003 / q_NPA : 0.005

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	ARG	1	0.824	0.882	2.610	-3.593	0.147	1.579	-2.545	-2.774	-0.019
4	A	4	LEU	0	-0.027	-0.016	4.727	0.769	0.881	-0.001	-0.016	-0.095	0.000
5	A	5	TYR	0	0.043	0.033	8.081	0.116	0.116	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.035	-0.042	10.282	0.124	0.124	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.098	0.045	13.215	0.086	0.086	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.038	0.016	16.082	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.012	-0.017	17.860	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	0.030	17.795	0.028	0.028	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.013	0.003	18.505	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.031	0.007	18.787	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.035	0.017	14.366	-0.065	-0.065	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.832	0.902	14.077	0.264	0.264	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.862	0.886	15.290	0.467	0.467	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.029	0.005	11.145	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.790	0.860	10.224	0.567	0.567	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	0.001	11.413	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.007	-0.009	13.844	0.034	0.034	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.005	0.014	7.440	0.043	0.043	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.019	0.020	10.322	0.052	0.052	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.807	-0.861	11.194	-0.218	-0.218	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.774	0.879	12.813	0.657	0.657	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.770	0.878	10.850	0.362	0.362	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.006	0.015	7.863	0.047	0.047	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.888	-0.947	3.239	-1.367	-0.937	0.047	-0.086	-0.390	0.000
27	A	27	TYR	0	-0.043	-0.019	2.467	-1.374	-0.768	0.756	-0.372	-0.990	-0.001
28	A	28	GLU	-1	-0.801	-0.873	2.493	-3.224	-2.008	1.978	-0.256	-2.938	-0.005
29	A	29	ALA	0	0.001	-0.005	3.731	-0.764	-0.636	0.013	0.004	-0.145	0.000
30	A	30	VAL	0	0.013	0.012	6.808	0.424	0.424	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.023	-0.012	9.352	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.824	-0.905	13.176	-0.706	-0.706	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.880	-0.943	15.329	-0.240	-0.240	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.019	-0.026	18.058	0.038	0.038	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.091	-0.051	20.429	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.054	-0.029	21.737	0.043	0.043	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.807	0.866	21.819	0.277	0.277	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.015	-0.011	16.248	0.053	0.053	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.771	-0.863	20.003	-0.367	-0.367	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.011	-0.010	15.616	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.006	0.012	13.790	-0.093	-0.093	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.009	-0.003	16.822	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.054	-0.024	17.524	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.053	-0.009	12.197	-0.106	-0.106	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.021	-0.032	15.984	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.010	0.013	18.578	0.044	0.044	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.977	-0.985	21.697	-0.487	-0.487	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.018	-0.017	20.801	0.037	0.037	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.849	-0.918	19.877	-0.480	-0.480	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.011	0.022	14.745	-0.099	-0.099	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.077	-0.049	13.676	0.100	0.100	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.002	-0.001	12.162	0.086	0.086	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.034	-0.009	8.065	-0.196	-0.196	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.011	0.004	6.708	0.370	0.370	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.706	-0.791	6.243	-3.869	-3.869	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.033	-0.029	2.703	-1.218	-0.715	0.497	-0.351	-0.650	-0.001
57	A	57	ASP	-1	-0.877	-0.935	3.867	-1.055	-0.830	0.003	0.003	-0.231	0.000
58	A	58	GLY	0	-0.003	0.005	6.474	0.350	0.350	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.031	-0.016	7.886	0.235	0.235	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.017	-0.009	10.135	-0.374	-0.374	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.042	-0.015	11.915	0.263	0.263	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.061	0.011	13.827	-0.173	-0.173	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.721	-0.858	16.577	-0.523	-0.523	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.002	0.005	17.228	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	65	TRP	0	-0.126	-0.082	18.193	0.015	0.015	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.042	0.016	19.475	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.001	0.010	12.894	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.062	-0.032	15.534	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.793	-0.868	17.338	-0.402	-0.402	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.035	-0.002	10.950	0.095	0.095	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.009	-0.015	11.002	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.740	-0.848	14.983	-0.364	-0.364	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.983	-0.987	18.446	-0.467	-0.467	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.021	-0.011	12.757	0.065	0.065	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.056	-0.049	9.593	0.046	0.046	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.003	0.019	15.200	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.898	-0.947	17.905	-0.227	-0.227	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.042	-0.015	15.824	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.007	-0.013	18.326	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.034	-0.029	16.809	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.054	-0.027	20.943	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.069	0.024	24.001	0.026	0.026	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.015	0.009	26.262	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.018	-0.010	28.612	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.054	0.024	30.901	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.013	0.001	31.666	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.013	0.025	28.175	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.902	0.942	23.102	0.325	0.325	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.021	-0.008	28.095	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.736	-0.824	30.761	-0.195	-0.195	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	0.001	24.551	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.845	0.893	24.502	0.349	0.349	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.798	0.880	27.534	0.189	0.189	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.023	-0.013	28.575	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.004	-0.003	23.491	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.005	0.004	26.173	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.062	-0.032	28.585	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.002	-0.021	26.644	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.693	-0.828	23.443	-0.413	-0.413	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.934	0.981	26.365	0.251	0.251	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.803	0.899	29.912	0.179	0.179	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.029	0.007	28.387	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.021	-0.002	26.061	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.835	0.878	28.923	0.239	0.239	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.839	-0.876	32.278	-0.162	-0.162	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.008	-0.010	30.914	0.017	0.017	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.010	-0.012	25.192	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.770	-0.841	28.582	-0.254	-0.254	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.057	-0.017	29.789	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.020	-0.010	30.452	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.049	0.025	24.517	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.850	0.913	27.781	0.194	0.194	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.757	-0.856	29.538	-0.146	-0.146	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.805	0.884	31.045	0.143	0.143	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.024	-0.005	24.827	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.082	0.037	24.759	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.749	0.855	27.272	0.149	0.149	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.882	0.952	29.427	0.124	0.124	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.013	0.009	23.429	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.034	0.032	26.357	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.004	-0.008	28.772	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.028	-0.013	31.854	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.025	0.015	33.207	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.005	-0.008	35.941	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.027	0.018	35.165	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.778	-0.888	36.913	-0.117	-0.117	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.001	-0.012	38.382	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.804	0.902	40.719	0.102	0.102	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.074	0.047	36.047	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.050	0.029	35.036	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.865	0.924	36.992	0.104	0.104	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.039	0.030	38.304	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.074	0.042	34.817	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.884	0.918	35.506	0.109	0.109	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.081	-0.024	36.994	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.006	-0.019	36.104	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.013	0.005	32.220	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.001	0.000	34.825	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.017	-0.020	37.872	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.020	-0.018	32.698	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.019	0.026	31.970	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.972	1.004	34.720	0.117	0.117	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.010	0.008	33.472	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.013	-0.002	29.907	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.017	-0.005	33.344	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.000	-0.007	36.046	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.062	-0.033	32.197	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.016	-0.002	30.761	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.912	-0.935	34.277	-0.091	-0.091	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.850	0.943	37.009	0.117	0.117	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.741	0.854	32.667	0.168	0.168	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.931	0.984	29.499	0.122	0.122	0.000	0.000	0.000	0.000
153	A	153	TRP	0	0.007	0.000	25.579	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.003	-0.004	27.786	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.008	0.004	28.030	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.026	-0.014	29.921	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.857	-0.933	29.905	-0.168	-0.168	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.010	-0.005	23.758	0.013	0.013	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.023	-0.003	20.753	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.016	-0.013	22.543	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.065	-0.015	16.883	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.014	0.027	21.636	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.754	-0.874	23.575	-0.236	-0.236	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.059	0.029	17.577	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.013	-0.015	20.999	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.000	0.008	22.532	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.027	0.018	22.331	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.040	0.007	18.895	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.004	-0.007	21.282	0.024	0.024	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.007	-0.004	24.401	0.017	0.017	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.010	0.011	21.498	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.002	0.007	21.338	0.016	0.016	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.024	-0.017	24.479	0.020	0.020	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.793	-0.861	26.065	-0.129	-0.129	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.015	-0.018	21.985	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.010	-0.008	26.063	0.014	0.014	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.026	-0.005	29.095	0.013	0.013	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.837	-0.919	31.226	-0.126	-0.126	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.016	0.012	29.507	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.048	-0.006	32.807	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.025	-0.030	28.232	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.803	-0.899	34.660	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.900	-0.934	37.955	-0.086	-0.086	0.000	0.000	0.000	0.000
184	A	184	HIS	0	-0.083	-0.049	35.867	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.067	0.037	35.734	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.010	-0.021	35.212	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.012	-0.011	32.474	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.810	0.900	31.046	0.072	0.072	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.858	-0.937	30.509	-0.096	-0.096	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.067	-0.035	25.803	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.042	-0.053	24.280	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.041	0.028	25.781	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.022	-0.004	25.743	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.050	-0.028	21.742	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.802	0.903	21.397	0.110	0.110	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.021	-0.002	21.075	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.798	0.894	18.697	0.273	0.273	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.041	-0.043	15.359	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.028	-0.041	13.474	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.048	0.018	14.299	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.989	1.003	15.412	0.082	0.082	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.037	0.014	11.902	0.034	0.034	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.002	0.005	14.445	0.018	0.018	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.049	0.007	17.263	0.020	0.020	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.003	-0.003	15.837	0.026	0.026	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.844	-0.870	12.812	-0.327	-0.327	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.037	-0.026	17.424	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.012	0.013	19.775	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.008	0.015	21.601	0.024	0.024	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.076	0.027	24.042	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.043	-0.020	25.978	0.016	0.016	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.856	0.929	23.220	0.074	0.074	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.039	0.038	23.939	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	PRO	0	-0.011	-0.001	27.021	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.970	0.959	28.438	0.030	0.030	0.000	0.000	0.000	0.000
216	A	216	HIS	0	0.002	0.000	29.479	0.017	0.017	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.073	-0.043	20.776	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.038	-0.005	22.942	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.907	-0.942	24.071	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.005	-0.001	22.353	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.880	-0.925	26.447	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.096	-0.040	28.584	-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)