FMO DATABASE

FMODB ID: 6GG3Z

Calculation Name: 3IC6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IC6

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F8U0

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	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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2429046.352621
FMO2-HF: Nuclear repulsion	2344671.216519
FMO2-HF: Total energy	-84375.136102
FMO2-MP2: Total energy	-84616.999285

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:4:LEU)

Summations of interaction energy for fragment #1(A:4:LEU)

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.
-3.158	-0.892	-0.014	-1.103	-1.148	0.003

Interaction energy analysis for fragmet #1(A:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.002

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	6	PRO	0	0.026	0.029	3.836	-1.101	1.165	-0.014	-1.103	-1.148	0.003
4	A	7	ALA	0	-0.021	-0.017	6.223	0.343	0.343	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.009	-0.006	8.893	-0.088	-0.088	0.000	0.000	0.000	0.000
6	A	9	PRO	0	0.024	0.020	11.983	0.059	0.059	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.845	-0.923	13.807	-0.361	-0.361	0.000	0.000	0.000	0.000
8	A	11	TYR	0	0.027	0.012	15.007	0.036	0.036	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.009	0.002	16.010	0.031	0.031	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.026	-0.018	19.360	0.028	0.028	0.000	0.000	0.000	0.000
11	A	14	ASN	0	-0.130	-0.057	21.658	0.041	0.041	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.007	0.003	21.166	0.013	0.013	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.833	0.893	24.589	0.160	0.160	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.015	-0.015	25.525	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.029	0.008	29.110	0.010	0.010	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.029	-0.016	32.443	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	20	THR	0	0.043	0.025	35.248	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.863	0.938	38.821	0.090	0.090	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.004	0.007	37.572	0.001	0.001	0.000	0.000	0.000	0.000
20	A	23	SER	0	0.030	0.010	40.400	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	HIS	0	0.031	0.010	39.049	0.002	0.002	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.090	0.050	38.592	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.035	0.032	36.514	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.076	-0.066	34.535	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.021	0.029	33.377	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.058	0.033	32.096	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.058	-0.046	30.281	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.009	0.006	28.656	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.063	0.040	27.533	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.954	0.975	25.520	0.137	0.137	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.048	-0.026	24.135	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	35	MET	0	0.017	0.005	23.077	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.889	0.964	20.870	0.159	0.159	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.095	-0.044	19.413	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.058	-0.009	18.129	-0.065	-0.065	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.014	0.003	17.332	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.011	-0.007	18.267	0.006	0.006	0.000	0.000	0.000	0.000
38	A	41	HIS	0	0.021	-0.010	19.990	0.033	0.033	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.913	0.970	23.743	0.198	0.198	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.032	0.021	26.786	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.022	0.017	29.883	0.004	0.004	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.056	-0.032	33.392	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.052	0.024	36.417	0.005	0.005	0.000	0.000	0.000	0.000
44	A	47	THR	0	-0.050	-0.023	39.431	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.004	0.010	40.438	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	ASN	0	-0.030	-0.035	42.268	0.003	0.003	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.011	0.000	40.382	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	MET	0	-0.041	-0.025	42.876	0.004	0.004	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.021	0.008	45.462	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.088	-0.071	42.730	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.004	-0.020	44.838	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	MET	0	-0.043	-0.009	38.574	0.002	0.002	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.047	-0.027	42.694	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.878	-0.937	45.392	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.085	-0.053	48.403	0.001	0.001	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.004	0.014	45.768	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.000	0.017	43.188	0.003	0.003	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.006	-0.014	46.309	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	PHE	0	0.000	-0.004	43.009	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.023	-0.005	46.611	0.001	0.001	0.000	0.000	0.000	0.000
61	A	64	PRO	0	-0.037	-0.020	46.763	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.885	-0.936	47.511	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.949	-0.975	47.866	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.017	0.006	41.613	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	GLN	0	-0.068	-0.037	42.927	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.010	0.004	43.593	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	PHE	0	-0.074	-0.036	40.228	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.038	0.028	40.679	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.011	-0.018	35.642	0.001	0.001	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.031	0.010	39.612	0.003	0.003	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.817	-0.926	38.501	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.802	-0.870	37.807	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.058	-0.052	35.641	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.035	-0.001	33.263	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.046	-0.005	33.052	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.027	-0.024	32.793	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.015	0.010	29.627	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.044	-0.022	27.416	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	82	GLY	0	-0.028	-0.015	25.410	0.006	0.006	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.059	-0.036	25.059	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.038	0.018	26.265	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.834	-0.922	24.502	-0.164	-0.164	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.048	0.015	24.988	0.001	0.001	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.051	-0.024	27.677	0.002	0.002	0.000	0.000	0.000	0.000
85	A	88	HIS	0	-0.028	-0.009	30.907	0.006	0.006	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.093	-0.045	27.928	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.024	0.004	30.671	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.941	-0.957	32.271	-0.121	-0.121	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.018	-0.011	34.623	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.022	0.011	37.713	0.004	0.004	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.031	0.005	40.081	0.000	0.000	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.051	-0.027	42.420	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.023	-0.007	36.972	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.817	-0.916	38.760	-0.099	-0.099	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.817	-0.907	39.440	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.029	-0.007	35.692	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.031	-0.020	34.266	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.029	0.044	35.411	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.806	-0.883	32.728	-0.144	-0.144	0.000	0.000	0.000	0.000
100	A	103	THR	0	-0.086	-0.050	31.117	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	104	THR	0	0.020	-0.021	29.645	0.007	0.007	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.038	-0.011	27.957	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.049	0.018	30.961	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	107	CYS	0	-0.047	-0.011	29.974	0.005	0.005	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.054	0.018	32.624	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.007	0.009	31.537	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.036	0.004	34.883	0.009	0.009	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.031	0.012	36.805	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.874	0.916	39.239	0.110	0.110	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.907	0.965	41.831	0.100	0.100	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.857	1.115	44.677	0.081	0.081	0.000	0.000	0.000	0.000
112	A	115	GLH	0	0.108	0.061	39.521	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.030	-0.514	43.420	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	THR	0	0.739	0.711	44.494	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.667	-0.369	40.514	0.005	0.005	0.000	0.000	0.000	0.000
116	A	119	PRO	0	-0.014	-0.033	37.478	0.002	0.002	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.003	0.002	36.026	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	GLN	0	0.041	0.019	31.153	0.007	0.007	0.000	0.000	0.000	0.000
119	A	122	THR	0	0.003	0.010	28.692	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.051	0.002	25.981	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.786	0.873	22.355	0.304	0.304	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.868	-0.952	24.512	-0.236	-0.236	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.047	-0.017	27.185	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.003	0.000	21.079	0.004	0.004	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.028	0.026	21.516	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.836	-0.891	22.604	-0.206	-0.206	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.013	-0.016	24.145	0.006	0.006	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.021	0.007	17.823	0.005	0.005	0.000	0.000	0.000	0.000
129	A	132	GLN	0	-0.015	-0.014	20.888	0.012	0.012	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.015	0.010	22.143	0.007	0.007	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.018	0.017	21.555	0.010	0.010	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.035	-0.035	18.345	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.826	0.925	20.602	0.232	0.232	0.000	0.000	0.000	0.000
134	A	137	GLY	0	-0.019	-0.005	23.429	0.020	0.020	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.846	-0.896	24.736	-0.182	-0.182	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.941	0.977	25.863	0.168	0.168	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.006	0.013	25.205	0.009	0.009	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.024	0.003	27.804	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.030	-0.004	25.942	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.020	0.005	30.162	0.004	0.004	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.009	-0.007	29.301	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	GLY	0	0.030	0.000	35.077	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.021	0.026	38.469	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.753	-0.856	38.458	-0.102	-0.102	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.030	0.000	40.447	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.036	-0.040	43.783	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.004	0.015	40.253	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.019	-0.008	36.992	0.004	0.004	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.060	-0.036	41.510	0.003	0.003	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.011	-0.024	43.652	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.890	-0.960	44.845	-0.081	-0.081	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.805	-0.900	40.760	-0.103	-0.103	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.031	-0.024	39.910	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.906	0.939	40.215	0.080	0.080	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.023	0.034	40.398	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	CYS	0	-0.041	0.013	36.032	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	160	ASN	0	0.035	0.013	34.218	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.837	0.891	31.586	0.167	0.167	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.017	0.003	34.727	0.004	0.004	0.000	0.000	0.000	0.000
160	A	163	MET	0	0.044	0.033	27.717	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.063	-0.042	32.799	0.012	0.012	0.000	0.000	0.000	0.000
162	A	165	ILE	0	0.037	0.012	29.765	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.012	-0.005	31.537	0.018	0.018	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.028	-0.010	31.943	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.022	0.000	33.997	0.005	0.005	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.009	0.004	36.856	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.894	-0.940	39.990	-0.079	-0.079	0.000	0.000	0.000	0.000
168	A	171	TYR	0	-0.082	-0.049	37.897	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.024	-0.007	33.784	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.006	-0.008	36.699	0.006	0.006	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.017	0.015	30.810	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	175	ASN	0	0.029	0.013	33.797	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	176	LEU	0	0.087	0.032	33.678	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.044	0.027	31.298	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	178	GLN	0	-0.002	-0.010	29.516	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.013	0.011	28.801	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	180	VAL	0	0.026	0.012	27.583	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	181	GLN	0	0.001	-0.002	23.538	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.032	-0.022	24.330	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.010	0.001	24.339	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	184	CYS	0	-0.020	-0.004	22.527	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	185	TYR	0	0.008	0.003	18.004	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	186	GLU	-1	-0.778	-0.837	19.440	-0.400	-0.400	0.000	0.000	0.000	0.000
184	A	187	ILE	0	0.016	0.015	19.540	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	188	PHE	0	0.006	0.002	12.481	-0.051	-0.051	0.000	0.000	0.000	0.000
186	A	189	SER	0	-0.132	-0.071	15.524	-0.094	-0.094	0.000	0.000	0.000	0.000
187	A	190	GLN	0	0.027	-0.009	15.862	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	191	THR	0	-0.071	-0.034	13.437	-0.043	-0.043	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.972	-0.974	10.964	-1.021	-1.021	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.031	-0.022	11.894	0.025	0.025	0.000	0.000	0.000	0.000
191	A	194	PRO	0	-0.048	-0.022	13.525	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	195	MET	0	-0.015	-0.005	14.437	0.090	0.090	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.056	-0.024	16.119	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	HIS	0	0.016	0.010	15.275	0.022	0.022	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.026	-0.027	19.542	0.018	0.018	0.000	0.000	0.000	0.000
196	A	199	GLN	0	-0.042	-0.031	23.292	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	200	GLN	0	0.098	0.079	24.120	0.005	0.005	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.969	-1.087	28.750	-0.105	-0.105	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.899	-0.949	30.504	-0.149	-0.149	0.000	0.000	0.000	0.000
200	A	203	HIS	0	-0.129	0.015	29.519	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.019	0.006	31.830	0.007	0.007	0.000	0.000	0.000	0.000
202	A	205	ALA	0	-0.012	-0.004	33.536	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	THR	0	0.023	-0.005	33.609	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	207	HIS	0	-0.018	-0.011	35.688	0.004	0.004	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.941	-0.975	37.772	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	209	GLN	0	0.001	0.003	37.412	0.002	0.002	0.000	0.000	0.000	0.000
207	A	210	ILE	0	-0.020	-0.010	37.307	0.005	0.005	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.884	0.933	41.261	0.091	0.091	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.001	0.006	43.778	0.004	0.004	0.000	0.000	0.000	0.000
210	A	213	MET	0	0.000	-0.001	40.633	0.004	0.004	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.073	-0.024	43.736	0.002	0.002	0.000	0.000	0.000	0.000
212	A	215	ALA	0	-0.071	-0.029	47.266	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	HIS	0	-0.036	-0.007	49.182	0.003	0.003	0.000	0.000	0.000	0.000
214	A	217	MET	0	-0.064	-0.033	48.392	0.004	0.004	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.897	-0.945	46.198	-0.072	-0.072	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.022	-0.020	47.055	0.004	0.004	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.030	-0.008	47.245	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:LEU)