FMO DATABASE

FMODB ID: ZNN2N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2431112.138446
FMO2-HF: Nuclear repulsion	2346734.621482
FMO2-HF: Total energy	-84377.516965
FMO2-MP2: Total energy	-84619.092741

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.
-3.173	-0.651	-0.016	-1.239	-1.266	0.004

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 : 0.023 / q_NPA : 0.008

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	0.013	0.022	3.836	-1.335	1.187	-0.016	-1.239	-1.266	0.004
4	A	7	ALA	0	-0.020	-0.014	6.234	0.276	0.276	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.008	-0.007	8.851	-0.081	-0.081	0.000	0.000	0.000	0.000
6	A	9	PRO	0	0.032	0.020	12.210	0.065	0.065	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.857	-0.928	13.873	-0.296	-0.296	0.000	0.000	0.000	0.000
8	A	11	TYR	0	0.028	0.009	14.809	0.029	0.029	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.013	0.003	15.918	0.025	0.025	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.020	-0.016	19.416	0.022	0.022	0.000	0.000	0.000	0.000
11	A	14	ASN	0	-0.095	-0.029	21.593	0.041	0.041	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.004	0.005	21.036	0.011	0.011	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.798	0.880	24.721	0.139	0.139	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.028	-0.023	25.580	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.028	0.007	29.165	0.010	0.010	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.026	-0.009	32.136	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	THR	0	0.039	0.012	35.267	0.005	0.005	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.729	0.833	38.878	0.090	0.090	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.007	0.005	37.488	0.001	0.001	0.000	0.000	0.000	0.000
20	A	23	SER	0	0.020	0.008	40.373	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	HIS	0	0.034	0.007	39.214	0.003	0.003	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.088	0.046	38.592	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.035	0.026	36.572	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.056	-0.047	34.624	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.019	0.027	33.377	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.058	0.031	32.083	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.063	-0.049	30.308	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.004	0.008	28.670	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.063	0.039	27.533	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.959	0.979	25.767	0.163	0.163	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.044	-0.017	24.135	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	35	MET	0	0.011	0.005	23.107	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.832	0.909	21.006	0.170	0.170	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.105	-0.060	19.602	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.053	-0.004	18.129	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.003	0.001	17.282	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.021	-0.007	18.233	0.013	0.013	0.000	0.000	0.000	0.000
38	A	41	HIS	0	0.019	-0.020	20.169	0.032	0.032	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.877	0.946	23.713	0.178	0.178	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.026	0.021	26.742	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.008	0.006	29.842	0.005	0.005	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.044	-0.025	33.344	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.058	0.023	36.375	0.005	0.005	0.000	0.000	0.000	0.000
44	A	47	THR	0	-0.046	-0.027	39.379	0.000	0.000	0.000	0.000	0.000	0.000
45	A	48	PRO	0	0.004	0.009	40.371	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	ASN	0	-0.062	-0.037	42.232	0.005	0.005	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.005	-0.001	40.294	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	MET	0	-0.031	-0.016	42.982	0.004	0.004	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.020	0.007	45.477	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.074	-0.060	42.675	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.018	-0.013	44.664	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	MET	0	-0.052	-0.015	38.570	0.001	0.001	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.057	-0.046	42.610	0.001	0.001	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.877	-0.938	45.394	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.098	-0.053	48.389	0.002	0.002	0.000	0.000	0.000	0.000
56	A	59	PRO	0	0.005	0.017	45.794	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.001	0.016	43.113	0.003	0.003	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.001	-0.016	46.295	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	PHE	0	-0.003	-0.002	42.811	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.023	-0.004	46.584	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	PRO	0	-0.032	-0.021	46.713	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.905	-0.943	47.467	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.899	-0.925	47.922	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.010	0.003	41.583	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	68	GLN	0	-0.067	-0.039	42.915	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.035	-0.036	43.585	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	PHE	0	-0.078	-0.035	40.032	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.034	0.024	40.678	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.010	-0.015	35.651	0.001	0.001	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.028	0.008	39.613	0.003	0.003	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.854	-0.934	38.509	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.810	-0.870	37.823	-0.090	-0.090	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.046	-0.039	35.626	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.039	0.001	33.308	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.020	0.003	33.069	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.040	-0.027	32.810	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.015	0.011	29.729	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.063	-0.035	27.571	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	82	GLY	0	-0.005	0.002	25.425	0.007	0.007	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.033	-0.020	25.095	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.039	0.020	26.286	0.001	0.001	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.804	-0.884	24.502	-0.169	-0.169	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.041	0.008	24.991	0.004	0.004	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.044	-0.019	27.674	0.003	0.003	0.000	0.000	0.000	0.000
85	A	88	HIS	0	-0.033	-0.015	30.952	0.008	0.008	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.100	-0.047	27.660	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.015	0.012	30.661	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.841	-0.903	31.526	-0.121	-0.121	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.002	-0.005	34.587	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.014	0.007	37.310	0.004	0.004	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.044	0.017	40.033	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.062	-0.051	42.399	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.027	-0.003	36.994	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.788	-0.884	38.886	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.820	-0.888	39.541	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.035	-0.014	35.782	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.014	-0.003	34.340	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.036	0.049	35.537	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.787	-0.875	32.278	-0.125	-0.125	0.000	0.000	0.000	0.000
100	A	103	THR	0	-0.080	-0.061	30.970	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	104	THR	0	0.018	-0.033	29.675	0.006	0.006	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.047	-0.017	28.070	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.046	0.021	31.063	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	107	CYS	0	-0.052	-0.010	30.075	0.004	0.004	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.055	0.022	32.711	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.009	0.009	31.836	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.035	0.004	34.949	0.008	0.008	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.070	0.042	36.907	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.880	0.923	39.367	0.108	0.108	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.892	0.957	41.907	0.100	0.100	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.893	0.924	44.774	0.078	0.078	0.000	0.000	0.000	0.000
112	A	115	GLH	0	0.090	0.026	39.478	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.017	-0.110	43.673	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	THR	0	0.019	0.074	43.867	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.011	0.052	40.840	0.002	0.002	0.000	0.000	0.000	0.000
116	A	119	PRO	0	0.004	-0.004	37.311	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.008	0.001	36.036	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	121	GLN	0	0.032	0.017	31.042	0.006	0.006	0.000	0.000	0.000	0.000
119	A	122	THR	0	-0.022	-0.036	28.525	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.040	0.001	26.013	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.794	0.872	22.205	0.310	0.310	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.848	-0.911	24.315	-0.219	-0.219	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.039	-0.017	26.970	0.004	0.004	0.000	0.000	0.000	0.000
124	A	127	VAL	0	0.014	0.008	21.160	0.006	0.006	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.034	0.029	21.555	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.821	-0.872	22.637	-0.175	-0.175	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.001	-0.012	24.303	0.007	0.007	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.024	0.009	17.682	0.006	0.006	0.000	0.000	0.000	0.000
129	A	132	GLN	0	-0.023	-0.018	20.968	0.019	0.019	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.017	0.009	22.201	0.010	0.010	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.020	0.018	21.659	0.011	0.011	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.034	-0.033	17.972	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.805	0.899	20.694	0.191	0.191	0.000	0.000	0.000	0.000
134	A	137	GLY	0	-0.017	-0.002	23.544	0.019	0.019	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.818	-0.857	24.850	-0.150	-0.150	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.887	0.944	25.979	0.145	0.145	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.009	0.013	25.248	0.007	0.007	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.026	0.008	27.927	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.036	-0.010	26.180	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.020	0.009	30.270	0.003	0.003	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.007	-0.008	29.190	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	GLY	0	0.025	0.000	35.188	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.016	0.016	38.617	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.753	-0.861	38.739	-0.107	-0.107	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.031	0.000	40.733	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.025	-0.033	44.108	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.005	0.019	40.471	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.003	-0.001	37.099	0.004	0.004	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.065	-0.055	41.613	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.017	-0.023	43.750	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.862	-0.928	44.937	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.694	-0.810	40.912	-0.097	-0.097	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.024	-0.021	40.002	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.901	0.941	40.302	0.074	0.074	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.012	0.027	40.526	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	CYS	0	-0.048	0.006	36.132	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	160	ASN	0	0.028	0.008	34.171	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.807	0.869	31.450	0.149	0.149	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.016	-0.002	34.793	0.003	0.003	0.000	0.000	0.000	0.000
160	A	163	MET	0	0.046	0.031	27.901	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.064	-0.061	32.812	0.010	0.010	0.000	0.000	0.000	0.000
162	A	165	ILE	0	0.035	0.013	29.841	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.017	-0.008	31.699	0.016	0.016	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.033	-0.006	32.224	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.010	0.003	34.319	0.006	0.006	0.000	0.000	0.000	0.000
166	A	169	PRO	0	0.006	0.005	37.177	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.911	-0.950	40.295	-0.086	-0.086	0.000	0.000	0.000	0.000
168	A	171	TYR	0	-0.077	-0.050	38.329	0.005	0.005	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.022	-0.004	34.116	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.038	-0.020	36.989	0.004	0.004	0.000	0.000	0.000	0.000
171	A	174	LEU	0	0.006	0.022	31.047	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	175	ASN	0	0.029	0.009	34.225	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	176	LEU	0	0.084	0.034	33.983	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.051	0.028	31.606	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	178	GLN	0	-0.006	-0.007	29.800	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.006	0.010	29.109	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	180	VAL	0	0.039	0.014	27.734	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	181	GLN	0	0.021	0.008	24.015	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.044	-0.023	24.651	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.005	-0.002	24.625	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	184	CYS	0	-0.027	-0.015	22.820	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	185	TYR	0	0.018	0.008	18.266	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	186	GLU	-1	-0.780	-0.833	19.677	-0.392	-0.392	0.000	0.000	0.000	0.000
184	A	187	ILE	0	0.023	0.014	19.754	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	188	PHE	0	0.010	0.006	12.692	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	189	SER	0	-0.127	-0.065	15.584	-0.084	-0.084	0.000	0.000	0.000	0.000
187	A	190	GLN	0	0.014	-0.013	15.862	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	191	THR	0	-0.062	-0.042	13.385	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.973	-0.973	10.723	-0.948	-0.948	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.027	-0.011	11.917	0.040	0.040	0.000	0.000	0.000	0.000
191	A	194	PRO	0	-0.047	-0.020	13.543	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	195	MET	0	-0.010	-0.009	14.431	0.070	0.070	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.058	-0.023	16.459	0.010	0.010	0.000	0.000	0.000	0.000
194	A	197	HIS	0	0.011	0.009	15.356	0.016	0.016	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.016	-0.025	19.876	0.019	0.019	0.000	0.000	0.000	0.000
196	A	199	GLN	0	-0.051	-0.034	23.615	0.006	0.006	0.000	0.000	0.000	0.000
197	A	200	GLN	0	0.097	0.071	24.402	0.005	0.005	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.972	-1.049	29.107	-0.072	-0.072	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.903	-0.953	30.864	-0.111	-0.111	0.000	0.000	0.000	0.000
200	A	203	HIS	0	-0.118	-0.007	30.072	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.031	0.003	31.869	0.005	0.005	0.000	0.000	0.000	0.000
202	A	205	ALA	0	-0.007	-0.003	33.616	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	THR	0	0.008	-0.007	33.747	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	207	HIS	0	-0.009	-0.012	35.796	0.004	0.004	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.968	-0.988	37.882	-0.077	-0.077	0.000	0.000	0.000	0.000
206	A	209	GLN	0	0.017	0.008	37.452	0.002	0.002	0.000	0.000	0.000	0.000
207	A	210	ILE	0	-0.013	-0.008	37.367	0.005	0.005	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.845	0.907	41.359	0.081	0.081	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.009	0.007	43.892	0.004	0.004	0.000	0.000	0.000	0.000
210	A	213	MET	0	0.006	0.003	40.724	0.003	0.003	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.077	-0.023	43.972	0.002	0.002	0.000	0.000	0.000	0.000
212	A	215	ALA	0	-0.072	-0.032	47.357	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	HIS	0	-0.045	-0.013	49.274	0.003	0.003	0.000	0.000	0.000	0.000
214	A	217	MET	0	-0.066	-0.032	48.450	0.003	0.003	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.893	-0.943	46.256	-0.058	-0.058	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.018	-0.015	47.218	0.004	0.004	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.029	-0.010	47.543	-0.001	-0.001	0.000	0.000	0.000	0.000

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