FMO DATABASE

FMODB ID: G5Z41

Calculation Name: 3JSY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JSY

Chain ID: A

ChEMBL ID:

UniProt ID: P54049

Base Structure: X-ray

Registration Date: 2023-09-23

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2205311.710231
FMO2-HF: Nuclear repulsion	2124182.697068
FMO2-HF: Total energy	-81129.013162
FMO2-MP2: Total energy	-81366.621918

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:9:MET)

Summations of interaction energy for fragment #1(A:9: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.
-15.206	-16.163	20.976	-8.115	-11.901	0.024

Interaction energy analysis for fragmet #1(A:9:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.045

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	11	PRO	0	0.092	0.027	3.483	-0.702	1.758	0.020	-1.252	-1.229	0.004
4	A	12	TRP	0	0.055	0.026	5.978	1.130	1.130	0.000	0.000	0.000	0.000
5	A	13	LYS	1	0.940	0.981	2.257	-4.881	-3.787	2.976	-0.987	-3.082	0.000
6	A	14	ILE	0	0.015	0.017	3.039	0.374	1.436	0.155	-0.237	-0.979	-0.001
7	A	15	GLU	-1	-0.796	-0.878	5.167	0.048	0.103	-0.001	-0.003	-0.050	0.000
8	A	16	GLU	-1	-0.830	-0.898	7.546	1.777	1.777	0.000	0.000	0.000	0.000
9	A	17	VAL	0	0.024	0.007	4.596	-0.518	-0.316	0.002	-0.039	-0.165	0.000
10	A	18	LYS	1	0.837	0.908	7.797	-0.741	-0.741	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.072	-0.048	10.713	-0.251	-0.251	0.000	0.000	0.000	0.000
12	A	20	LEU	0	-0.042	-0.013	8.261	-0.174	-0.174	0.000	0.000	0.000	0.000
13	A	21	LYS	1	0.798	0.866	9.104	-1.436	-1.436	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.000	0.007	12.688	-0.129	-0.129	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.056	-0.026	15.364	-0.082	-0.082	0.000	0.000	0.000	0.000
16	A	24	ILE	0	0.007	0.012	11.921	-0.066	-0.066	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.873	0.922	14.602	-0.567	-0.567	0.000	0.000	0.000	0.000
18	A	26	SER	0	-0.093	-0.040	18.330	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	27	LYS	1	0.760	0.853	21.017	-0.254	-0.254	0.000	0.000	0.000	0.000
20	A	28	PRO	0	0.031	0.037	21.882	0.018	0.018	0.000	0.000	0.000	0.000
21	A	29	VAL	0	0.001	0.018	23.080	0.001	0.001	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.017	-0.015	16.465	0.026	0.026	0.000	0.000	0.000	0.000
23	A	31	ALA	0	0.020	0.002	18.873	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	32	ILE	0	-0.040	-0.011	13.733	0.061	0.061	0.000	0.000	0.000	0.000
25	A	33	VAL	0	0.023	0.008	17.313	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	34	ASP	-1	-0.740	-0.875	17.921	0.342	0.342	0.000	0.000	0.000	0.000
27	A	35	MET	0	-0.063	-0.032	18.590	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	36	MET	0	-0.015	-0.023	20.251	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.840	-0.896	21.833	0.175	0.175	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.008	0.015	24.735	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	39	PRO	0	-0.015	-0.007	26.452	0.007	0.007	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.034	0.010	28.732	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	PRO	0	0.002	-0.001	29.667	0.002	0.002	0.000	0.000	0.000	0.000
34	A	42	GLN	0	0.064	0.024	30.350	0.004	0.004	0.000	0.000	0.000	0.000
35	A	43	LEU	0	-0.002	0.000	24.108	0.005	0.005	0.000	0.000	0.000	0.000
36	A	44	GLN	0	-0.046	-0.015	28.321	0.015	0.015	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.784	-0.883	31.080	0.133	0.133	0.000	0.000	0.000	0.000
38	A	46	ILE	0	-0.017	-0.006	26.455	0.000	0.000	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.898	0.942	26.517	-0.198	-0.198	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.819	-0.904	29.096	0.141	0.141	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.822	0.925	31.376	-0.148	-0.148	0.000	0.000	0.000	0.000
42	A	50	ILE	0	0.021	0.002	25.438	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	51	ARG	1	0.810	0.903	28.508	-0.144	-0.144	0.000	0.000	0.000	0.000
44	A	52	ASP	-1	-0.833	-0.896	28.813	0.163	0.163	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.828	0.905	29.097	-0.155	-0.155	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.004	0.019	23.841	0.005	0.005	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.886	0.953	21.147	-0.334	-0.334	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.020	0.011	18.908	0.013	0.013	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.879	0.936	13.734	-0.636	-0.636	0.000	0.000	0.000	0.000
50	A	58	MET	0	0.055	0.039	14.771	0.027	0.027	0.000	0.000	0.000	0.000
51	A	59	SER	0	-0.021	-0.052	9.588	0.124	0.124	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.972	0.992	7.544	-1.384	-1.384	0.000	0.000	0.000	0.000
53	A	61	ASN	0	0.064	0.032	7.888	0.281	0.281	0.000	0.000	0.000	0.000
54	A	62	THR	0	0.014	-0.003	3.360	-0.133	0.117	0.016	-0.040	-0.225	0.000
55	A	63	LEU	0	-0.063	-0.024	3.243	-0.639	0.184	0.314	-0.231	-0.906	-0.001
56	A	64	ILE	0	0.049	0.028	5.079	-0.017	0.014	-0.001	-0.002	-0.027	0.000
57	A	65	ILE	0	0.003	-0.003	6.329	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.781	0.841	2.245	-9.314	-16.266	17.496	-5.323	-5.222	0.022
59	A	67	ALA	0	0.015	0.001	5.258	-0.013	0.005	-0.001	-0.001	-0.016	0.000
60	A	68	LEU	0	0.036	0.016	8.169	-0.170	-0.170	0.000	0.000	0.000	0.000
61	A	69	LYS	1	0.948	0.978	7.932	-0.399	-0.399	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.727	-0.836	6.786	2.491	2.491	0.000	0.000	0.000	0.000
63	A	71	ALA	0	-0.023	-0.017	10.228	-0.119	-0.119	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.010	0.010	13.010	-0.083	-0.083	0.000	0.000	0.000	0.000
65	A	73	GLU	-1	-0.945	-0.963	11.879	0.293	0.293	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.819	-0.886	12.102	0.693	0.693	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.042	-0.018	15.816	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.058	-0.023	18.302	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	77	ASN	0	0.015	0.024	18.459	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	78	PRO	0	0.080	0.021	16.673	0.031	0.031	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.855	0.924	16.691	-0.165	-0.165	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.021	0.017	15.032	0.010	0.010	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.005	-0.008	12.839	0.042	0.042	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.858	-0.917	13.260	0.215	0.215	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.033	0.019	14.648	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	84	ALA	0	-0.026	-0.026	10.014	0.017	0.017	0.000	0.000	0.000	0.000
77	A	85	ASN	0	-0.070	-0.038	11.901	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	86	TYR	0	0.020	0.022	14.382	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.059	-0.013	10.288	0.019	0.019	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.820	-0.883	12.881	0.266	0.266	0.000	0.000	0.000	0.000
81	A	89	ARG	1	0.830	0.869	15.513	-0.236	-0.236	0.000	0.000	0.000	0.000
82	A	90	GLY	0	-0.001	0.016	15.339	0.050	0.050	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.033	-0.015	13.194	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.031	-0.022	14.060	0.080	0.080	0.000	0.000	0.000	0.000
85	A	93	ILE	0	0.012	0.008	11.122	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.004	-0.001	15.434	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.027	-0.013	18.198	0.004	0.004	0.000	0.000	0.000	0.000
88	A	96	THR	0	0.000	-0.033	20.965	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.747	-0.869	24.732	0.213	0.213	0.000	0.000	0.000	0.000
90	A	98	MET	0	-0.085	-0.007	27.683	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	99	ASN	0	0.078	0.020	27.709	0.016	0.016	0.000	0.000	0.000	0.000
92	A	100	PRO	0	0.024	-0.003	25.429	0.002	0.002	0.000	0.000	0.000	0.000
93	A	101	PHE	0	0.045	0.043	27.270	0.007	0.007	0.000	0.000	0.000	0.000
94	A	102	LYS	1	0.967	0.986	30.517	-0.144	-0.144	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.025	-0.021	23.653	0.002	0.002	0.000	0.000	0.000	0.000
96	A	104	TYR	0	0.030	-0.002	26.951	0.002	0.002	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.799	0.883	28.856	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.052	-0.020	28.661	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.060	-0.037	24.416	0.003	0.003	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.815	-0.897	26.465	0.193	0.193	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.890	-0.945	30.168	0.119	0.119	0.000	0.000	0.000	0.000
102	A	110	ASN	0	-0.068	-0.029	32.796	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	111	LYS	1	0.809	0.912	28.369	-0.170	-0.170	0.000	0.000	0.000	0.000
104	A	112	SER	0	-0.015	-0.035	31.561	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	113	PRO	0	-0.025	-0.006	33.167	0.003	0.003	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.013	0.008	32.483	0.003	0.003	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.009	0.010	34.289	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	116	VAL	0	-0.017	0.002	34.284	0.007	0.007	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.838	0.883	27.451	-0.164	-0.164	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.014	-0.011	34.451	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	119	GLY	0	-0.023	-0.008	34.359	0.004	0.004	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.000	0.015	30.977	0.001	0.001	0.000	0.000	0.000	0.000
113	A	121	ILE	0	0.012	0.004	32.411	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	122	ALA	0	0.032	0.021	33.489	0.007	0.007	0.000	0.000	0.000	0.000
115	A	123	PRO	0	0.018	0.011	32.355	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	124	CYS	0	-0.052	-0.043	34.354	0.001	0.001	0.000	0.000	0.000	0.000
117	A	125	ASP	-1	-0.779	-0.892	37.914	0.075	0.075	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.021	-0.001	37.668	0.003	0.003	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.894	0.941	42.089	-0.068	-0.068	0.000	0.000	0.000	0.000
120	A	128	VAL	0	-0.026	-0.011	45.127	0.002	0.002	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.922	-0.967	47.963	0.068	0.068	0.000	0.000	0.000	0.000
122	A	130	LYS	1	0.833	0.918	50.857	-0.047	-0.047	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.062	0.023	54.543	0.000	0.000	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.056	-0.031	55.052	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	THR	0	0.010	-0.017	51.588	0.001	0.001	0.000	0.000	0.000	0.000
126	A	134	GLY	0	0.016	0.017	52.157	0.002	0.002	0.000	0.000	0.000	0.000
127	A	135	MET	0	-0.012	-0.005	50.490	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	136	PRO	0	0.044	0.012	54.537	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	137	PRO	0	-0.011	-0.001	56.758	0.001	0.001	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.065	0.026	56.617	0.000	0.000	0.000	0.000	0.000	0.000
131	A	139	PRO	0	0.033	0.008	53.523	0.000	0.000	0.000	0.000	0.000	0.000
132	A	140	PHE	0	0.075	0.030	48.100	0.000	0.000	0.000	0.000	0.000	0.000
133	A	141	LEU	0	0.003	0.011	52.767	0.001	0.001	0.000	0.000	0.000	0.000
134	A	142	GLY	0	-0.002	-0.010	54.986	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.898	-0.945	48.630	0.058	0.058	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.052	0.042	49.585	0.001	0.001	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.921	0.980	50.941	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	146	SER	0	-0.050	-0.032	50.377	0.000	0.000	0.000	0.000	0.000	0.000
139	A	147	VAL	0	-0.030	-0.015	46.113	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.052	0.033	48.072	0.002	0.002	0.000	0.000	0.000	0.000
141	A	149	ILE	0	0.013	0.005	47.335	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	PRO	0	-0.053	-0.022	51.717	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	151	ALA	0	0.039	0.023	54.660	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	ALA	0	-0.061	-0.055	56.727	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	153	ILE	0	0.009	0.011	58.975	0.001	0.001	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.848	-0.913	60.685	0.042	0.042	0.000	0.000	0.000	0.000
147	A	155	LYS	1	0.913	0.938	61.621	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.041	0.029	62.934	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.848	0.926	57.628	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	158	ILE	0	0.002	0.007	54.316	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	159	ALA	0	-0.005	0.014	55.765	0.002	0.002	0.000	0.000	0.000	0.000
152	A	160	ILE	0	0.050	0.028	50.373	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.910	0.949	54.841	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.783	-0.903	54.670	0.048	0.048	0.000	0.000	0.000	0.000
155	A	163	ASP	-1	-0.798	-0.884	51.862	0.057	0.057	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.832	0.923	50.142	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	165	VAL	0	0.034	0.024	45.228	0.002	0.002	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.063	-0.047	44.077	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	167	VAL	0	-0.023	-0.009	40.504	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	168	LYS	1	0.865	0.916	42.083	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	169	LYS	1	0.884	0.933	34.823	-0.099	-0.099	0.000	0.000	0.000	0.000
162	A	170	GLY	0	-0.009	-0.003	35.939	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.799	-0.868	37.026	0.067	0.067	0.000	0.000	0.000	0.000
164	A	172	VAL	0	-0.009	-0.003	35.899	0.005	0.005	0.000	0.000	0.000	0.000
165	A	173	VAL	0	0.010	0.011	37.184	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	174	SER	0	0.030	0.017	38.227	0.003	0.003	0.000	0.000	0.000	0.000
167	A	175	PRO	0	0.075	0.003	37.995	0.001	0.001	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.888	0.959	39.855	-0.055	-0.055	0.000	0.000	0.000	0.000
169	A	177	LEU	0	0.034	0.020	42.389	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.016	0.011	38.045	0.000	0.000	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.008	0.006	40.091	0.001	0.001	0.000	0.000	0.000	0.000
172	A	180	VAL	0	-0.041	-0.028	41.696	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	181	LEU	0	0.000	-0.002	41.191	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.812	-0.904	38.902	0.100	0.100	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.816	0.907	41.345	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	184	LEU	0	-0.064	-0.031	44.639	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.018	0.013	43.246	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.017	-0.003	41.949	0.004	0.004	0.000	0.000	0.000	0.000
179	A	187	LYS	1	0.810	0.884	37.566	-0.096	-0.096	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.000	0.008	37.793	0.002	0.002	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.012	0.003	31.820	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.914	0.949	32.747	-0.124	-0.124	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.008	0.001	28.207	0.005	0.005	0.000	0.000	0.000	0.000
184	A	192	GLY	0	0.037	-0.013	27.093	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.028	-0.001	21.621	0.011	0.011	0.000	0.000	0.000	0.000
186	A	194	ASN	0	0.015	0.016	23.322	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	195	ILE	0	0.035	0.018	21.953	0.026	0.026	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.062	-0.021	17.152	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.003	-0.008	18.529	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.015	-0.008	20.081	0.026	0.026	0.000	0.000	0.000	0.000
191	A	199	TYR	0	-0.005	-0.010	19.290	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.740	-0.881	21.275	0.180	0.180	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.866	-0.924	24.172	0.159	0.159	0.000	0.000	0.000	0.000
194	A	202	GLY	0	0.003	0.005	22.976	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	203	ILE	0	-0.044	-0.022	23.987	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	204	ILE	0	-0.053	-0.036	18.730	0.021	0.021	0.000	0.000	0.000	0.000
197	A	205	TYR	0	-0.026	-0.024	22.630	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	206	THR	0	0.032	0.003	22.924	0.015	0.015	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.031	-0.006	23.231	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.844	-0.921	26.308	0.132	0.132	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.026	0.031	28.030	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	210	LEU	0	-0.041	-0.022	25.424	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.763	0.873	29.760	-0.142	-0.142	0.000	0.000	0.000	0.000
204	A	212	VAL	0	-0.047	-0.013	32.218	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.872	-0.940	33.090	0.110	0.110	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.903	-0.917	34.243	0.099	0.099	0.000	0.000	0.000	0.000
207	A	215	GLU	-1	-0.897	-0.962	34.358	0.114	0.114	0.000	0.000	0.000	0.000
208	A	216	LYS	1	0.812	0.922	29.670	-0.151	-0.151	0.000	0.000	0.000	0.000
209	A	217	LEU	0	0.043	0.011	34.031	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.056	-0.040	36.261	0.002	0.002	0.000	0.000	0.000	0.000
211	A	219	ALA	0	0.007	0.015	36.562	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.886	-0.930	33.389	0.144	0.144	0.000	0.000	0.000	0.000
213	A	221	ILE	0	-0.028	-0.006	31.869	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:MET)