FMO DATABASE

FMODB ID: 3938L

Calculation Name: 4GIW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GIW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BVN2

Base Structure: X-ray

Registration Date: 2023-06-21

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1889572.174931
FMO2-HF: Nuclear repulsion	1820438.652119
FMO2-HF: Total energy	-69133.522812
FMO2-MP2: Total energy	-69338.118793

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:GLN)

Summations of interaction energy for fragment #1(A:7:GLN)

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.
-14.821	-9.974	5.239	-3.446	-6.639	0.027

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.040

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	LYS	1	0.860	0.903	1.963	-17.123	-12.761	5.230	-3.640	-5.952	0.027
4	A	10	GLY	0	0.017	0.020	3.248	-1.421	-1.300	0.011	0.219	-0.351	0.000
5	A	11	LEU	0	-0.015	-0.013	5.217	0.274	0.487	-0.001	-0.019	-0.192	0.000
6	A	12	LEU	0	0.030	0.012	6.427	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.015	0.016	6.280	-0.289	-0.289	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.004	0.012	9.095	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.004	0.010	11.157	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	16	SER	0	0.034	0.011	11.742	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	17	VAL	0	0.010	0.010	13.097	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	18	SER	0	-0.055	-0.047	15.196	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.012	-0.008	16.631	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.879	-0.926	16.710	0.207	0.207	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.910	0.956	18.233	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	22	ILE	0	0.004	-0.001	20.559	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	23	ILE	0	0.012	-0.001	21.706	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	24	SER	0	-0.009	-0.008	23.708	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	25	HIS	0	-0.072	-0.023	25.630	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	26	PHE	0	0.033	0.008	26.850	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	27	GLY	0	-0.058	-0.028	28.250	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	28	ALA	0	0.014	0.021	29.736	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	29	ALA	0	-0.025	0.008	32.664	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	30	ARG	1	0.991	0.984	33.862	-0.063	-0.063	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.044	-0.020	36.429	0.007	0.007	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.105	0.024	33.859	0.000	0.000	0.000	0.000	0.000	0.000
27	A	33	VAL	0	0.027	0.027	35.837	0.004	0.004	0.000	0.000	0.000	0.000
28	A	34	GLN	0	0.030	-0.005	37.189	0.002	0.002	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.918	0.955	30.980	-0.127	-0.127	0.000	0.000	0.000	0.000
30	A	36	ALA	0	0.000	0.006	32.764	0.005	0.005	0.000	0.000	0.000	0.000
31	A	37	GLN	0	-0.006	-0.005	34.624	0.005	0.005	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.026	-0.004	31.612	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.050	0.019	30.488	0.002	0.002	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.857	-0.918	31.446	0.100	0.100	0.000	0.000	0.000	0.000
35	A	41	SER	0	0.007	-0.003	31.609	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.778	0.846	33.424	-0.092	-0.092	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.060	-0.008	36.764	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.001	-0.001	32.183	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.044	0.019	32.537	0.008	0.008	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.879	-0.944	29.872	0.040	0.040	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.047	-0.010	27.532	0.003	0.003	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.039	0.013	26.896	0.012	0.012	0.000	0.000	0.000	0.000
43	A	49	HIS	0	0.024	0.005	26.428	0.005	0.005	0.000	0.000	0.000	0.000
44	A	50	LEU	0	0.019	0.038	22.620	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	51	VAL	0	0.021	0.023	22.331	0.004	0.004	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.014	-0.002	21.435	0.014	0.014	0.000	0.000	0.000	0.000
47	A	53	THR	0	-0.070	-0.050	20.828	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	54	THR	0	-0.099	-0.064	18.025	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	55	LEU	0	0.070	0.029	16.729	0.002	0.002	0.000	0.000	0.000	0.000
50	A	56	CYS	0	-0.043	-0.005	17.172	0.043	0.043	0.000	0.000	0.000	0.000
51	A	57	PRO	0	-0.017	-0.016	15.814	0.020	0.020	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.023	0.026	12.880	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.025	0.007	12.644	0.080	0.080	0.000	0.000	0.000	0.000
54	A	60	HIS	0	-0.038	-0.013	14.522	0.020	0.020	0.000	0.000	0.000	0.000
55	A	61	ALA	0	-0.012	-0.017	9.990	0.009	0.009	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.014	0.002	9.232	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	63	VAL	0	0.002	0.005	10.987	0.112	0.112	0.000	0.000	0.000	0.000
58	A	64	ALA	0	0.024	0.009	12.224	0.003	0.003	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.793	-0.844	6.126	0.390	0.390	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.022	-0.015	9.416	0.214	0.214	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.034	0.006	10.542	0.010	0.010	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.877	0.942	14.042	-0.358	-0.358	0.000	0.000	0.000	0.000
63	A	69	PRO	0	0.001	0.002	16.158	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	70	PHE	0	0.011	-0.007	18.035	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.904	0.951	21.528	-0.125	-0.125	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.987	0.981	23.928	-0.121	-0.121	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.833	-0.916	27.577	0.087	0.087	0.000	0.000	0.000	0.000
68	A	74	LEU	0	0.041	0.017	30.458	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	75	ILE	0	-0.028	0.013	33.240	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	76	THR	0	0.019	-0.006	30.302	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.021	0.038	31.134	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	78	GLN	0	-0.082	-0.069	25.922	0.013	0.013	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.896	0.955	25.590	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	80	ARG	1	0.912	0.946	17.537	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	81	SER	0	0.003	0.015	18.810	0.008	0.008	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.029	-0.031	18.046	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	83	PRO	0	0.087	0.026	15.652	0.016	0.016	0.000	0.000	0.000	0.000
78	A	84	TRP	0	0.005	-0.002	18.230	0.026	0.026	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.039	-0.017	21.033	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	86	VAL	0	0.032	0.024	17.183	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	87	VAL	0	-0.009	0.006	20.639	0.015	0.015	0.000	0.000	0.000	0.000
82	A	88	GLU	-1	-0.848	-0.910	23.144	0.149	0.149	0.000	0.000	0.000	0.000
83	A	89	ALA	0	-0.055	-0.022	23.037	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	90	SER	0	0.014	0.003	22.648	0.005	0.005	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.064	-0.017	24.793	0.002	0.002	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.938	0.966	27.941	-0.172	-0.172	0.000	0.000	0.000	0.000
87	A	93	PRO	0	-0.052	-0.016	28.522	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.099	0.057	29.720	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.065	-0.043	29.593	0.005	0.005	0.000	0.000	0.000	0.000
90	A	96	SER	0	0.005	-0.004	25.153	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	97	THR	0	0.098	0.047	27.942	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	98	ARG	1	1.011	0.991	30.332	-0.167	-0.167	0.000	0.000	0.000	0.000
93	A	99	SER	0	0.002	0.009	30.561	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	100	LEU	0	0.040	0.028	25.337	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.024	0.009	29.229	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.055	-0.027	31.881	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	103	LEU	0	0.033	0.045	27.443	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	104	TYR	0	0.040	0.010	27.567	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.060	-0.042	30.088	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.043	-0.039	32.876	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	107	VAL	0	0.017	0.004	27.414	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.019	-0.015	30.835	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	109	ARG	1	0.951	0.986	31.744	-0.119	-0.119	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.054	-0.002	32.798	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	111	ALA	0	-0.002	-0.017	30.583	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	PRO	0	-0.032	0.000	32.462	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	113	LEU	0	0.054	0.015	32.587	0.000	0.000	0.000	0.000	0.000	0.000
108	A	114	SER	0	0.011	0.024	28.915	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	115	SER	0	0.082	0.036	23.994	0.009	0.009	0.000	0.000	0.000	0.000
110	A	116	SER	0	0.016	-0.006	22.784	0.008	0.008	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.899	0.957	16.569	0.026	0.026	0.000	0.000	0.000	0.000
112	A	118	SER	0	0.040	-0.005	21.871	0.011	0.011	0.000	0.000	0.000	0.000
113	A	119	ARG	1	0.867	0.947	25.059	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	120	PHE	0	-0.020	-0.017	17.495	0.006	0.006	0.000	0.000	0.000	0.000
115	A	121	HIS	0	0.032	0.006	18.829	0.048	0.048	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.050	0.029	22.964	0.014	0.014	0.000	0.000	0.000	0.000
117	A	123	PHE	0	0.005	-0.011	22.986	0.002	0.002	0.000	0.000	0.000	0.000
118	A	124	ILE	0	0.012	0.008	19.433	0.021	0.021	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.015	0.011	23.248	0.014	0.014	0.000	0.000	0.000	0.000
120	A	126	GLY	0	0.054	0.013	26.378	0.001	0.001	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.058	-0.020	22.134	0.004	0.004	0.000	0.000	0.000	0.000
122	A	128	LEU	0	-0.014	0.000	22.322	0.015	0.015	0.000	0.000	0.000	0.000
123	A	129	ASN	0	-0.035	-0.009	25.768	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	130	THR	0	-0.059	-0.034	28.556	0.000	0.000	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.848	0.934	25.725	-0.232	-0.232	0.000	0.000	0.000	0.000
126	A	132	GLN	0	-0.022	-0.038	25.060	0.018	0.018	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.025	0.011	19.671	0.017	0.017	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.864	-0.936	19.091	0.539	0.539	0.000	0.000	0.000	0.000
129	A	135	LEU	0	0.009	0.007	20.005	0.035	0.035	0.000	0.000	0.000	0.000
130	A	136	TRP	0	0.006	0.000	18.673	0.018	0.018	0.000	0.000	0.000	0.000
131	A	137	PHE	0	0.033	-0.010	16.092	0.019	0.019	0.000	0.000	0.000	0.000
132	A	138	SER	0	0.009	0.010	17.538	0.062	0.062	0.000	0.000	0.000	0.000
133	A	139	SER	0	-0.027	-0.022	19.494	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.037	-0.009	16.902	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.052	-0.017	14.322	0.128	0.128	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.902	-0.950	17.467	0.587	0.587	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.863	-0.903	20.639	0.296	0.296	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.001	-0.023	20.103	0.025	0.025	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.008	0.006	21.011	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	146	LEU	0	-0.003	0.001	19.388	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.007	-0.007	15.513	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.021	0.004	17.531	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	149	LEU	0	-0.033	-0.017	19.586	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	150	MET	0	-0.064	-0.032	18.490	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	151	TYR	0	-0.046	-0.030	12.589	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	152	MET	0	-0.027	-0.015	11.734	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	153	PRO	0	0.030	0.010	12.594	0.125	0.125	0.000	0.000	0.000	0.000
148	A	154	THR	0	0.013	-0.004	7.744	0.122	0.122	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.024	0.008	7.563	0.256	0.256	0.000	0.000	0.000	0.000
150	A	156	PHE	0	0.013	-0.006	6.681	0.331	0.331	0.000	0.000	0.000	0.000
151	A	157	PHE	0	0.060	0.010	8.894	0.245	0.245	0.000	0.000	0.000	0.000
152	A	158	SER	0	-0.029	0.007	11.979	-0.145	-0.145	0.000	0.000	0.000	0.000
153	A	159	LEU	0	-0.011	-0.015	6.138	-0.062	-0.062	0.000	0.000	0.000	0.000
154	A	160	ALA	0	-0.059	-0.019	9.575	0.074	0.074	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.870	0.955	10.438	-0.945	-0.945	0.000	0.000	0.000	0.000
156	A	162	GLY	0	0.059	0.023	12.338	-0.158	-0.158	0.000	0.000	0.000	0.000
157	A	163	GLY	0	-0.013	-0.005	10.363	0.356	0.356	0.000	0.000	0.000	0.000
158	A	164	CYS	0	-0.032	-0.004	11.363	-0.079	-0.079	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.027	0.013	10.830	-0.142	-0.142	0.000	0.000	0.000	0.000
160	A	166	SER	0	0.034	0.030	9.941	0.336	0.336	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.052	0.001	4.547	0.143	0.294	-0.001	-0.006	-0.144	0.000
162	A	168	SER	0	-0.025	-0.009	8.267	-0.304	-0.304	0.000	0.000	0.000	0.000
163	A	169	THR	0	0.024	-0.005	11.885	-0.249	-0.249	0.000	0.000	0.000	0.000
164	A	170	GLU	-1	-0.809	-0.887	7.295	3.994	3.994	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.011	-0.004	10.948	-0.233	-0.233	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.002	-0.011	12.247	-0.234	-0.234	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.002	0.000	14.216	-0.137	-0.137	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.036	-0.020	10.720	-0.110	-0.110	0.000	0.000	0.000	0.000
169	A	175	LEU	0	-0.001	-0.005	15.091	-0.129	-0.129	0.000	0.000	0.000	0.000
170	A	176	GLN	0	0.039	0.034	17.889	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	177	PRO	0	0.016	0.023	19.143	-0.060	-0.060	0.000	0.000	0.000	0.000
172	A	178	LEU	0	0.029	0.004	19.764	-0.049	-0.049	0.000	0.000	0.000	0.000
173	A	179	SER	0	-0.034	-0.016	23.101	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	180	VAL	0	-0.009	0.000	25.122	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	181	LEU	0	-0.062	-0.005	24.913	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	182	THR	0	-0.037	-0.035	28.425	0.017	0.017	0.000	0.000	0.000	0.000
177	A	183	PHE	0	0.027	0.004	24.520	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	184	HIS	0	-0.038	-0.022	30.111	0.010	0.010	0.000	0.000	0.000	0.000
179	A	185	LEU	0	0.028	0.015	27.096	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	186	ASP	-1	-0.757	-0.842	31.475	0.095	0.095	0.000	0.000	0.000	0.000
181	A	187	LEU	0	-0.020	-0.027	29.534	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.029	-0.033	29.969	0.000	0.000	0.000	0.000	0.000	0.000
183	A	189	PHE	0	-0.056	0.000	29.119	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	190	GLU	-1	-0.843	-0.895	24.892	0.047	0.047	0.000	0.000	0.000	0.000

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