FMO DATABASE

FMODB ID: 1412Z

Calculation Name: 3MTV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MTV

Chain ID: A

ChEMBL ID:

UniProt ID: B2ZAB4

Base Structure: X-ray

Registration Date: 2023-06-20

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2241700.034886
FMO2-HF: Nuclear repulsion	2161917.013418
FMO2-HF: Total energy	-79783.021468
FMO2-MP2: Total energy	-80018.764613

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:1:ALA)

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

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.
-3.511	0.178	2.361	-3.02	-3.029	-0.012

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.015

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	3	VAL	0	-0.056	-0.038	3.882	0.288	2.239	-0.010	-1.073	-0.867	0.003
4	A	4	TYR	0	-0.010	-0.027	6.262	0.350	0.350	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.820	-0.897	10.002	-0.214	-0.214	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.032	-0.022	12.444	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.043	0.025	15.208	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.794	0.864	17.487	0.194	0.194	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.043	0.036	18.986	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.028	0.001	14.863	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.009	0.007	10.396	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.042	-0.017	8.984	0.182	0.182	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.014	0.007	4.081	-0.268	-0.200	-0.001	-0.012	-0.055	0.000
14	A	14	VAL	0	-0.001	-0.013	4.288	0.469	0.626	-0.001	-0.035	-0.121	0.000
15	A	15	ALA	0	0.061	0.019	2.390	-2.938	-1.470	2.355	-1.910	-1.913	-0.015
16	A	16	GLY	0	0.012	0.018	3.566	-0.258	-0.213	0.018	0.010	-0.073	0.000
17	A	17	GLY	0	0.007	0.002	6.903	-0.377	-0.377	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.891	0.949	7.759	-1.082	-1.082	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.018	0.004	6.876	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.007	0.009	7.698	0.077	0.077	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.028	-0.005	8.981	-0.196	-0.196	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.033	0.034	10.860	0.095	0.095	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.023	-0.007	12.527	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.816	0.904	13.913	0.314	0.314	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.033	0.022	14.341	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.013	0.008	16.982	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.027	-0.027	19.034	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.849	-0.924	18.248	-0.229	-0.229	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.018	0.012	13.503	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.856	0.902	15.355	0.341	0.341	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.047	0.032	9.379	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.874	-0.929	12.298	-0.894	-0.894	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.008	-0.016	12.769	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.001	0.007	11.738	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.076	0.050	11.717	0.145	0.145	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.776	0.888	14.754	0.378	0.378	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.834	-0.925	14.912	-0.357	-0.357	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.037	0.019	9.685	0.069	0.069	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.924	0.967	13.838	0.376	0.376	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.022	0.011	16.675	0.033	0.033	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.031	0.014	12.149	0.037	0.037	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.075	0.024	13.765	0.049	0.049	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.000	0.008	14.794	0.025	0.025	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.963	1.000	17.498	0.037	0.037	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.031	0.034	11.818	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.031	0.012	15.774	0.025	0.025	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.041	-0.019	16.809	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.017	-0.018	19.092	0.017	0.017	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.052	0.027	16.175	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.019	0.009	17.572	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.010	0.008	14.196	0.028	0.028	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.014	-0.001	11.273	0.044	0.044	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.065	0.002	11.719	0.108	0.108	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.013	0.013	8.455	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.031	0.024	10.912	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.770	-0.853	11.403	0.450	0.450	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.010	-0.007	12.573	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.041	-0.033	14.575	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.794	0.880	16.145	-0.340	-0.340	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.025	0.014	16.515	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.022	0.023	20.224	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.025	-0.047	17.881	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.009	0.010	23.451	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.016	-0.007	25.707	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.033	-0.023	24.502	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.004	0.013	26.935	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.040	-0.016	29.424	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.058	0.035	27.949	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.003	0.007	26.401	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.006	-0.040	22.627	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.002	0.008	21.104	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.759	0.887	19.437	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.018	0.019	22.796	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.854	-0.921	22.613	0.021	0.021	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.046	-0.013	22.706	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.015	0.007	26.630	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.004	-0.001	28.610	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.007	-0.029	25.107	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.066	-0.013	22.074	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.034	0.035	21.017	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.033	0.029	24.898	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.030	0.001	27.441	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.866	-0.930	29.512	0.074	0.074	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.091	-0.051	24.571	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.029	-0.023	24.077	0.019	0.019	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.012	-0.002	25.655	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.826	-0.894	28.591	0.071	0.071	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.003	0.003	31.252	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.054	-0.050	32.198	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.038	0.015	31.138	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	TRP	0	0.013	-0.017	33.501	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	TRP	0	-0.003	-0.012	35.134	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.941	0.956	33.082	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.084	-0.039	35.157	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.041	-0.038	39.173	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.840	-0.907	41.253	0.078	0.078	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.054	-0.026	43.888	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.045	-0.013	45.355	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.044	0.019	48.096	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.087	0.039	48.938	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.800	-0.906	49.014	0.045	0.045	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.037	-0.015	47.989	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.011	-0.001	45.038	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.054	0.026	45.077	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.831	0.909	46.349	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.718	-0.837	43.288	0.058	0.058	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.023	-0.003	41.133	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.923	0.956	42.093	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.007	0.009	43.887	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.020	-0.018	38.468	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.005	-0.002	39.117	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.058	-0.015	41.232	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.048	-0.021	38.640	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.021	0.004	36.694	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.045	-0.046	34.320	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.021	0.011	35.093	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.002	-0.003	31.479	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.896	0.933	26.362	-0.052	-0.052	0.000	0.000	0.000	0.000
119	A	119	HIS	0	0.006	-0.004	26.033	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.046	0.043	28.710	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.007	-0.006	31.848	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.004	0.006	30.836	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.026	0.021	31.832	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.822	0.888	31.315	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.012	0.007	35.218	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.030	0.016	33.754	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.019	-0.017	35.719	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.973	0.996	38.112	-0.070	-0.070	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.818	0.900	40.433	-0.065	-0.065	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.061	0.034	38.892	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.012	0.014	42.247	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.075	-0.046	44.009	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.070	-0.044	44.994	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.038	0.031	47.618	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.016	0.010	43.510	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.749	0.839	41.763	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.022	0.024	36.932	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.027	-0.007	38.263	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.025	-0.020	32.914	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.799	-0.895	34.654	0.118	0.118	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.013	-0.002	33.469	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	HIS	0	-0.040	-0.028	34.245	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.012	0.016	35.788	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.018	0.006	35.384	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.008	0.010	33.272	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.000	0.000	27.931	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.037	-0.017	26.792	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.014	-0.004	24.348	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.042	-0.027	17.343	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.027	0.021	17.420	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.012	-0.013	13.802	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.049	-0.033	13.156	0.080	0.080	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.909	0.947	15.624	-0.591	-0.591	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.818	-0.918	16.381	0.425	0.425	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.025	0.007	18.455	-0.052	-0.052	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.026	-0.004	18.567	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.011	0.008	20.434	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.918	0.953	22.600	-0.189	-0.189	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.003	-0.011	25.344	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.045	-0.027	27.588	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.843	0.944	27.053	-0.210	-0.210	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.038	0.010	31.909	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.038	-0.037	32.338	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.893	-0.947	32.546	0.126	0.126	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.825	-0.869	32.340	0.117	0.117	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.004	0.001	28.743	0.012	0.012	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.009	-0.012	24.460	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.038	0.031	24.997	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.006	-0.007	20.858	0.026	0.026	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.012	0.012	18.394	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.034	-0.027	19.130	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.889	-0.943	17.648	0.412	0.412	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.783	-0.906	21.143	0.214	0.214	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.095	-0.039	22.871	0.024	0.024	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.030	-0.015	24.592	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.927	0.972	28.236	-0.164	-0.164	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.021	-0.012	31.802	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.756	0.836	34.840	-0.107	-0.107	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.014	-0.016	38.561	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.772	-0.865	40.870	0.088	0.088	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.068	0.016	44.456	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.037	-0.015	45.584	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.001	-0.002	47.167	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.004	-0.005	49.553	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.017	0.007	48.625	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.011	0.005	41.850	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.013	0.017	45.071	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.035	0.017	44.308	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.865	0.920	42.880	-0.090	-0.090	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.818	-0.897	39.186	0.110	0.110	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.706	-0.814	38.173	0.114	0.114	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.785	0.872	36.270	-0.123	-0.123	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.037	0.032	37.694	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.013	0.007	29.982	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.930	0.954	32.583	-0.135	-0.135	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.047	0.037	31.450	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.033	0.046	29.458	0.010	0.010	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.010	-0.023	29.849	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	199	HIS	0	0.033	0.007	26.328	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.825	0.902	22.555	-0.192	-0.192	0.000	0.000	0.000	0.000
201	A	201	TRP	0	-0.047	-0.013	26.531	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.029	-0.020	27.245	0.007	0.007	0.000	0.000	0.000	0.000

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