FMO DATABASE

FMODB ID: Z6Z6N

Calculation Name: 4J3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J3C

Chain ID: A

ChEMBL ID:

UniProt ID: Q92RS8

Base Structure: X-ray

Registration Date: 2023-06-22

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2787148.305449
FMO2-HF: Nuclear repulsion	2694686.065267
FMO2-HF: Total energy	-92462.240182
FMO2-MP2: Total energy	-92732.767453

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:7:MET)

Summations of interaction energy for fragment #1(A:7: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.
-5.804	-0.94	8.164	-3.663	-9.366	-0.006

Interaction energy analysis for fragmet #1(A:7:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.004

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	9	ARG	1	0.843	0.919	3.439	1.387	3.923	0.062	-1.333	-1.266	0.002
4	A	10	LEU	0	-0.033	-0.003	5.864	0.199	0.199	0.000	0.000	0.000	0.000
5	A	11	PHE	0	-0.006	-0.015	9.051	0.207	0.207	0.000	0.000	0.000	0.000
6	A	12	ILE	0	-0.028	-0.007	11.930	0.056	0.056	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.876	-0.960	14.425	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	14	ASN	0	-0.044	-0.024	16.378	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	15	ALA	0	-0.016	-0.008	16.756	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.027	-0.008	11.970	0.057	0.057	0.000	0.000	0.000	0.000
11	A	17	HIS	0	-0.018	-0.020	15.554	-0.063	-0.063	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.045	0.017	14.035	0.063	0.063	0.000	0.000	0.000	0.000
13	A	19	GLY	0	-0.019	-0.007	14.135	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.054	-0.013	15.025	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.944	0.966	14.475	-0.263	-0.263	0.000	0.000	0.000	0.000
16	A	22	HIS	0	0.023	0.005	13.532	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.943	-0.963	14.608	0.283	0.283	0.000	0.000	0.000	0.000
18	A	24	ALA	0	0.046	0.006	13.699	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.061	0.051	15.314	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.831	0.929	18.060	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.799	-0.900	13.240	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	28	GLN	0	-0.161	-0.297	13.637	0.017	0.017	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.467	-0.592	8.565	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	30	ASN	0	0.464	0.666	11.218	-0.077	-0.077	0.000	0.000	0.000	0.000
25	A	31	TYR	0	-0.026	0.210	10.296	0.007	0.007	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.016	-0.073	9.788	0.145	0.145	0.000	0.000	0.000	0.000
27	A	33	ILE	0	-0.087	-0.065	11.929	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	34	ASN	0	-0.046	-0.039	14.167	-0.072	-0.072	0.000	0.000	0.000	0.000
29	A	35	VAL	0	0.040	-0.020	11.923	0.070	0.070	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.074	0.018	6.476	0.072	0.072	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.927	0.989	9.087	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.003	0.022	5.286	0.065	0.065	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.051	0.005	9.587	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	40	GLU	-1	-0.933	-0.987	10.709	0.667	0.667	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.022	0.016	9.992	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	42	SER	0	-0.066	-0.022	6.750	0.119	0.119	0.000	0.000	0.000	0.000
37	A	43	SER	0	0.007	0.002	2.815	-1.571	-2.411	3.697	-0.898	-1.960	0.003
38	A	44	LEU	0	-0.031	-0.014	2.206	-0.617	0.311	2.432	-1.315	-2.046	-0.006
39	A	45	LEU	0	-0.003	0.008	2.307	0.165	1.167	0.879	0.350	-2.231	-0.003
40	A	46	VAL	0	0.018	0.013	4.530	-0.905	-0.890	-0.001	-0.014	0.001	0.000
41	A	47	PHE	0	0.001	-0.020	8.221	0.104	0.104	0.000	0.000	0.000	0.000
42	A	48	ASN	0	0.035	-0.006	11.047	-0.071	-0.071	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.000	0.015	14.612	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.837	0.925	16.611	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.826	-0.888	15.741	0.144	0.144	0.000	0.000	0.000	0.000
46	A	52	GLY	0	-0.004	-0.001	13.828	0.080	0.080	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.836	-0.932	7.328	-0.882	-0.882	0.000	0.000	0.000	0.000
48	A	54	TRP	0	0.008	-0.002	8.798	0.103	0.103	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.807	0.885	2.466	-3.656	-2.570	1.097	-0.441	-1.742	-0.002
50	A	56	ALA	0	-0.020	-0.015	5.759	-1.031	-1.022	-0.001	-0.007	0.000	0.000
51	A	57	GLU	-1	-0.848	-0.906	5.985	2.653	2.781	-0.001	-0.005	-0.122	0.000
52	A	58	ILE	0	-0.016	0.002	7.976	-0.446	-0.446	0.000	0.000	0.000	0.000
53	A	59	ALA	0	0.013	0.001	10.868	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.049	-0.008	14.401	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	61	PRO	0	0.033	0.033	16.702	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	62	SER	0	0.053	0.010	20.372	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.963	1.133	19.296	-0.291	-0.291	0.000	0.000	0.000	0.000
58	A	64	LYN	1	0.062	0.235	16.065	-0.249	-0.249	0.000	0.000	0.000	0.000
59	A	65	GLN	-1	-0.052	-0.249	18.755	0.192	0.192	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.006	-0.091	13.197	0.044	0.044	0.000	0.000	0.000	0.000
61	A	67	VAL	0	-0.042	-0.015	14.830	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.025	0.008	9.176	0.133	0.133	0.000	0.000	0.000	0.000
63	A	69	VAL	0	-0.013	-0.020	11.331	-0.160	-0.160	0.000	0.000	0.000	0.000
64	A	70	ALA	0	0.021	0.021	9.950	0.290	0.290	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.043	-0.021	8.214	-0.216	-0.216	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.858	-0.929	6.187	1.069	1.069	0.000	0.000	0.000	0.000
67	A	73	GLN	0	-0.046	-0.019	9.070	0.242	0.242	0.000	0.000	0.000	0.000
68	A	74	THR	0	0.001	-0.002	6.950	0.089	0.089	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.803	0.908	8.567	0.444	0.444	0.000	0.000	0.000	0.000
70	A	76	PRO	0	0.034	0.033	12.003	0.039	0.039	0.000	0.000	0.000	0.000
71	A	77	GLN	0	0.024	-0.005	14.977	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.032	-0.008	15.480	0.019	0.019	0.000	0.000	0.000	0.000
73	A	79	ALA	0	-0.017	-0.007	18.696	0.017	0.017	0.000	0.000	0.000	0.000
74	A	80	PRO	0	-0.005	-0.016	21.076	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	81	CYS	0	0.034	0.034	20.221	0.002	0.002	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.818	-0.928	22.720	-0.119	-0.119	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.026	0.011	24.958	0.012	0.012	0.000	0.000	0.000	0.000
78	A	84	VAL	0	0.022	0.011	26.297	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	85	TYR	0	0.010	-0.001	26.140	0.005	0.005	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.014	-0.006	28.699	0.002	0.002	0.000	0.000	0.000	0.000
81	A	87	PHE	0	0.021	-0.003	28.494	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.045	0.047	32.043	0.005	0.005	0.000	0.000	0.000	0.000
83	A	89	PRO	0	-0.043	-0.018	32.130	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.003	0.006	30.774	0.011	0.011	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.895	0.942	33.738	0.115	0.115	0.000	0.000	0.000	0.000
86	A	92	VAL	0	-0.080	-0.045	34.238	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.063	0.020	30.355	0.001	0.001	0.000	0.000	0.000	0.000
88	A	94	ARG	1	0.813	0.905	23.683	0.312	0.312	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.056	0.029	27.079	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.770	-0.878	22.226	-0.338	-0.338	0.000	0.000	0.000	0.000
91	A	97	TYR	0	-0.001	-0.022	21.768	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	98	LEU	0	-0.017	-0.003	22.612	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.011	0.013	21.634	0.000	0.000	0.000	0.000	0.000	0.000
94	A	100	GLN	0	0.033	0.005	18.159	0.026	0.026	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.957	0.981	18.697	0.376	0.376	0.000	0.000	0.000	0.000
96	A	102	ALA	0	0.007	0.015	20.724	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.005	0.004	16.443	0.016	0.016	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.952	-0.981	15.341	-0.686	-0.686	0.000	0.000	0.000	0.000
99	A	105	MET	0	-0.101	-0.034	17.270	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	106	GLY	0	0.067	0.037	19.468	0.043	0.043	0.000	0.000	0.000	0.000
101	A	107	ALA	0	-0.042	-0.024	20.565	0.037	0.037	0.000	0.000	0.000	0.000
102	A	108	GLY	0	0.025	0.014	21.910	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.033	-0.013	23.688	0.010	0.010	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.006	0.003	23.100	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	111	GLN	0	-0.016	-0.024	27.112	0.013	0.013	0.000	0.000	0.000	0.000
106	A	112	PRO	0	-0.021	-0.004	30.114	0.002	0.002	0.000	0.000	0.000	0.000
107	A	113	VAL	0	0.032	0.007	32.556	0.011	0.011	0.000	0.000	0.000	0.000
108	A	114	MET	0	-0.075	-0.041	35.957	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.023	0.003	38.654	0.003	0.003	0.000	0.000	0.000	0.000
110	A	116	GLN	0	0.024	-0.016	41.357	0.000	0.000	0.000	0.000	0.000	0.000
111	A	117	HIS	0	-0.082	-0.039	42.369	0.006	0.006	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.042	-0.002	37.510	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	119	GLN	0	-0.013	-0.013	39.115	0.010	0.010	0.000	0.000	0.000	0.000
114	A	120	GLY	0	-0.004	0.008	35.737	0.002	0.002	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.938	0.952	35.171	0.113	0.113	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.061	0.038	30.508	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	123	GLY	0	-0.032	-0.007	30.942	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	124	SER	0	0.014	-0.003	29.373	0.000	0.000	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.117	0.040	28.482	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.935	-0.961	26.133	-0.145	-0.145	0.000	0.000	0.000	0.000
121	A	127	ARG	1	0.939	0.965	24.407	0.197	0.197	0.000	0.000	0.000	0.000
122	A	128	VAL	0	-0.004	0.010	23.664	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.962	0.964	22.555	0.131	0.131	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.020	0.024	19.929	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	131	ASN	0	-0.001	-0.009	18.738	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	132	VAL	0	-0.036	-0.013	18.403	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	133	ILE	0	-0.011	0.000	14.785	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.902	-0.937	14.319	-0.740	-0.740	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.011	-0.018	13.460	-0.166	-0.166	0.000	0.000	0.000	0.000
130	A	136	ALA	0	-0.019	-0.010	13.350	-0.114	-0.114	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.849	-0.929	10.058	-0.972	-0.972	0.000	0.000	0.000	0.000
132	A	138	GLN	0	-0.054	-0.027	8.700	-0.710	-0.710	0.000	0.000	0.000	0.000
133	A	139	CYS	0	-0.045	-0.025	9.207	-0.312	-0.312	0.000	0.000	0.000	0.000
134	A	140	GLY	0	-0.036	0.009	9.061	0.074	0.074	0.000	0.000	0.000	0.000
135	A	141	VAL	0	0.035	0.018	9.696	0.211	0.211	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.010	-0.004	10.333	0.010	0.010	0.000	0.000	0.000	0.000
137	A	143	GLY	0	-0.023	0.000	13.952	0.084	0.084	0.000	0.000	0.000	0.000
138	A	144	ILE	0	-0.007	-0.009	15.336	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	145	PRO	0	0.000	0.009	18.521	0.040	0.040	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.011	0.014	21.808	0.000	0.000	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.040	-0.025	24.195	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.923	-0.961	26.767	-0.112	-0.112	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.935	-0.985	30.518	-0.119	-0.119	0.000	0.000	0.000	0.000
144	A	150	PRO	0	-0.038	-0.019	33.397	0.000	0.000	0.000	0.000	0.000	0.000
145	A	151	ARG	1	0.944	0.990	35.177	0.098	0.098	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.949	0.972	38.086	0.076	0.076	0.000	0.000	0.000	0.000
147	A	153	LEU	0	0.037	0.019	38.679	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.891	-0.966	40.716	-0.081	-0.081	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.936	-0.965	42.150	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.059	-0.027	36.301	0.001	0.001	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.003	-0.006	40.270	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	ILE	0	-0.033	-0.014	42.304	0.003	0.003	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.927	-0.957	41.370	-0.071	-0.071	0.000	0.000	0.000	0.000
154	A	160	TRP	0	-0.042	-0.022	34.201	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	161	PRO	0	0.016	0.018	36.672	0.006	0.006	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.899	0.916	38.991	0.062	0.062	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.927	-0.955	36.739	-0.079	-0.079	0.000	0.000	0.000	0.000
158	A	164	ARG	1	0.780	0.890	29.880	0.121	0.121	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.811	0.892	35.698	0.089	0.089	0.000	0.000	0.000	0.000
160	A	166	ILE	0	-0.019	-0.015	34.961	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.031	0.019	33.577	0.006	0.006	0.000	0.000	0.000	0.000
162	A	168	PHE	0	0.012	-0.011	34.942	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	169	CYS	0	-0.036	-0.020	34.557	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.877	-0.943	37.335	-0.094	-0.094	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.924	-0.956	40.872	-0.095	-0.095	0.000	0.000	0.000	0.000
166	A	172	GLY	0	-0.024	-0.013	42.395	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	ASN	0	-0.107	-0.089	43.649	0.006	0.006	0.000	0.000	0.000	0.000
168	A	174	ASP	-1	-0.810	-0.854	46.277	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.062	-0.051	42.555	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	176	GLN	0	0.002	-0.015	40.032	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	177	ASN	0	-0.003	-0.012	36.417	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	178	PRO	0	0.047	0.026	33.758	0.006	0.006	0.000	0.000	0.000	0.000
173	A	179	LEU	0	0.027	0.008	31.802	0.003	0.003	0.000	0.000	0.000	0.000
174	A	180	PRO	0	0.021	0.012	35.429	0.003	0.003	0.000	0.000	0.000	0.000
175	A	181	ILE	0	-0.029	-0.010	38.423	0.004	0.004	0.000	0.000	0.000	0.000
176	A	182	LEU	0	-0.028	-0.027	31.876	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	GLU	-1	-0.900	-0.959	35.081	-0.107	-0.107	0.000	0.000	0.000	0.000
178	A	184	GLY	0	-0.066	-0.015	36.828	0.005	0.005	0.000	0.000	0.000	0.000
179	A	185	ILE	0	-0.073	-0.023	35.404	0.004	0.004	0.000	0.000	0.000	0.000
180	A	186	ALA	0	0.013	0.007	36.805	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.833	-0.876	36.310	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	188	ARG	1	0.938	0.956	30.582	0.077	0.077	0.000	0.000	0.000	0.000
183	A	189	ARG	1	0.938	0.987	31.441	0.078	0.078	0.000	0.000	0.000	0.000
184	A	190	LEU	0	0.063	0.031	29.833	0.004	0.004	0.000	0.000	0.000	0.000
185	A	191	ALA	0	0.019	0.005	30.785	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	192	LEU	0	-0.014	0.029	28.661	0.006	0.006	0.000	0.000	0.000	0.000
187	A	193	LEU	0	-0.009	-0.007	31.691	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	194	ILE	0	-0.045	-0.023	30.769	0.002	0.002	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.024	0.007	33.954	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	PRO	0	-0.001	-0.004	35.228	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	197	GLU	-1	-0.792	-0.916	35.766	-0.141	-0.141	0.000	0.000	0.000	0.000
192	A	198	GLY	0	-0.042	-0.015	37.856	0.003	0.003	0.000	0.000	0.000	0.000
193	A	199	GLY	0	-0.006	0.005	39.733	0.006	0.006	0.000	0.000	0.000	0.000
194	A	200	PHE	0	-0.005	-0.013	37.625	0.001	0.001	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.010	-0.007	42.886	0.004	0.004	0.000	0.000	0.000	0.000
196	A	202	GLU	-1	-0.830	-0.933	46.457	-0.080	-0.080	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.062	0.032	49.111	0.001	0.001	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.787	-0.887	43.655	-0.096	-0.096	0.000	0.000	0.000	0.000
199	A	205	ARG	1	0.889	0.949	44.387	0.088	0.088	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.904	-0.946	45.865	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	207	LEU	0	-0.036	-0.020	45.581	0.002	0.002	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.034	-0.023	40.694	0.001	0.001	0.000	0.000	0.000	0.000
203	A	209	ARG	1	0.923	0.960	44.162	0.081	0.081	0.000	0.000	0.000	0.000
204	A	210	SER	0	-0.065	-0.012	46.224	0.003	0.003	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.855	0.934	43.753	0.071	0.071	0.000	0.000	0.000	0.000
206	A	212	ASP	-1	-0.833	-0.913	44.878	-0.063	-0.063	0.000	0.000	0.000	0.000
207	A	213	PHE	0	-0.067	-0.044	40.045	0.000	0.000	0.000	0.000	0.000	0.000
208	A	214	VAL	0	-0.022	-0.001	39.763	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	215	THR	0	0.002	0.002	38.646	0.006	0.006	0.000	0.000	0.000	0.000
210	A	216	ALA	0	-0.019	0.002	38.487	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	217	ILE	0	-0.002	-0.009	33.491	0.002	0.002	0.000	0.000	0.000	0.000
212	A	218	PRO	0	0.031	0.054	37.981	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	219	LEU	0	-0.018	-0.034	32.379	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	220	GLY	0	-0.010	0.001	35.782	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	221	PRO	0	-0.011	-0.011	37.318	0.002	0.002	0.000	0.000	0.000	0.000
216	A	222	ARG	1	0.945	0.975	34.611	0.145	0.145	0.000	0.000	0.000	0.000
217	A	223	ILE	0	0.052	0.032	37.602	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.024	-0.009	31.891	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	225	ARG	1	0.978	0.981	32.735	0.182	0.182	0.000	0.000	0.000	0.000
220	A	226	ALA	0	0.092	0.035	32.410	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	227	ASP	-1	-0.856	-0.945	27.524	-0.229	-0.229	0.000	0.000	0.000	0.000
222	A	228	THR	0	-0.101	-0.041	27.464	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	229	ALA	0	0.011	-0.006	28.618	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	230	ALA	0	0.037	0.040	27.467	0.002	0.002	0.000	0.000	0.000	0.000
225	A	231	VAL	0	0.028	0.008	23.142	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	232	ALA	0	-0.015	-0.015	25.585	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	233	ALA	0	0.042	0.005	28.109	0.006	0.006	0.000	0.000	0.000	0.000
228	A	234	MET	0	-0.015	-0.004	24.418	0.004	0.004	0.000	0.000	0.000	0.000
229	A	235	ALA	0	0.027	0.026	24.511	0.000	0.000	0.000	0.000	0.000	0.000
230	A	236	VAL	0	-0.019	-0.012	25.476	0.008	0.008	0.000	0.000	0.000	0.000
231	A	237	ILE	0	0.020	0.010	27.911	0.012	0.012	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.006	-0.020	22.708	0.036	0.036	0.000	0.000	0.000	0.000
233	A	239	ALA	0	-0.043	-0.023	25.643	0.006	0.006	0.000	0.000	0.000	0.000
234	A	240	THR	0	-0.025	-0.005	26.523	0.013	0.013	0.000	0.000	0.000	0.000
235	A	241	LEU	0	-0.039	-0.020	29.282	0.009	0.009	0.000	0.000	0.000	0.000
236	A	242	GLY	0	-0.031	0.001	26.123	0.008	0.008	0.000	0.000	0.000	0.000
237	A	243	ASP	-1	-0.958	-0.972	20.906	-0.271	-0.271	0.000	0.000	0.000	0.000
238	A	244	TRP	0	0.012	-0.001	20.348	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	245	ARG	1	0.823	0.916	22.564	0.144	0.144	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:MET)