FMO DATABASE

FMODB ID: KGY73

Calculation Name: 1VOL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VOL

Chain ID: A

ChEMBL ID:

UniProt ID: P28147

Base Structure: X-ray

Registration Date: 2023-09-24

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2237343.771893
FMO2-HF: Nuclear repulsion	2156653.959837
FMO2-HF: Total energy	-80689.812057
FMO2-MP2: Total energy	-80920.175184

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:113:ALA)

Summations of interaction energy for fragment #1(A:113: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.
-2.734	1.72	1.615	-2.263	-3.805	-0.009

Interaction energy analysis for fragmet #1(A:113:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.017

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	115	MET	0	0.051	0.023	3.885	-2.432	-0.962	-0.001	-0.684	-0.785	0.002
4	A	116	ASN	0	0.012	0.002	3.348	0.036	0.639	0.009	-0.169	-0.442	0.000
5	A	117	ALA	0	0.031	0.021	4.227	0.272	0.604	-0.001	-0.140	-0.192	0.000
6	A	118	PHE	0	0.053	0.011	5.962	0.425	0.425	0.000	0.000	0.000	0.000
7	A	119	LYS	1	0.884	0.958	6.782	0.343	0.343	0.000	0.000	0.000	0.000
8	A	120	GLU	-1	-0.893	-0.941	8.832	-0.462	-0.462	0.000	0.000	0.000	0.000
9	A	121	ILE	0	-0.019	-0.015	9.785	0.103	0.103	0.000	0.000	0.000	0.000
10	A	122	THR	0	-0.026	-0.013	12.001	0.094	0.094	0.000	0.000	0.000	0.000
11	A	123	THR	0	0.029	0.020	13.115	0.064	0.064	0.000	0.000	0.000	0.000
12	A	124	MET	0	-0.097	-0.059	11.407	0.056	0.056	0.000	0.000	0.000	0.000
13	A	125	ALA	0	0.009	-0.007	15.943	0.037	0.037	0.000	0.000	0.000	0.000
14	A	126	ASP	-1	-0.801	-0.884	17.958	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	127	ARG	1	0.883	0.936	17.454	0.243	0.243	0.000	0.000	0.000	0.000
16	A	128	ILE	0	-0.060	-0.018	20.217	0.014	0.014	0.000	0.000	0.000	0.000
17	A	129	ASN	0	-0.038	-0.022	22.332	0.017	0.017	0.000	0.000	0.000	0.000
18	A	130	LEU	0	-0.018	0.005	19.109	0.014	0.014	0.000	0.000	0.000	0.000
19	A	131	PRO	0	0.047	0.028	22.029	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	132	ARG	1	0.860	0.870	18.889	0.079	0.079	0.000	0.000	0.000	0.000
21	A	133	ASN	0	0.059	0.070	20.113	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	134	LYS	1	0.943	0.966	19.996	0.059	0.059	0.000	0.000	0.000	0.000
23	A	135	VAL	0	-0.032	-0.017	16.059	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	136	ASP	-1	-0.859	-0.922	15.495	0.061	0.061	0.000	0.000	0.000	0.000
25	A	137	ARG	1	0.907	0.943	15.641	0.011	0.011	0.000	0.000	0.000	0.000
26	A	138	THR	0	-0.001	-0.010	12.781	0.007	0.007	0.000	0.000	0.000	0.000
27	A	139	ASN	0	0.025	0.012	11.298	-0.095	-0.095	0.000	0.000	0.000	0.000
28	A	140	ASN	0	-0.038	-0.029	11.464	0.051	0.051	0.000	0.000	0.000	0.000
29	A	141	LEU	0	0.020	0.009	13.191	0.034	0.034	0.000	0.000	0.000	0.000
30	A	142	PHE	0	-0.005	-0.023	4.746	-0.113	-0.026	-0.001	-0.007	-0.078	0.000
31	A	143	ARG	1	0.824	0.879	8.642	-0.669	-0.669	0.000	0.000	0.000	0.000
32	A	144	GLN	0	0.046	0.027	9.723	0.069	0.069	0.000	0.000	0.000	0.000
33	A	145	ALA	0	-0.024	-0.003	9.859	0.019	0.019	0.000	0.000	0.000	0.000
34	A	146	TYR	0	-0.093	-0.076	2.518	-0.682	0.123	0.585	-0.472	-0.918	-0.001
35	A	147	GLU	-1	-0.724	-0.841	7.905	0.764	0.764	0.000	0.000	0.000	0.000
36	A	148	GLN	0	0.040	0.034	10.961	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	149	LYS	1	0.784	0.930	5.767	-0.237	-0.237	0.000	0.000	0.000	0.000
38	A	150	SER	0	0.053	0.021	11.132	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	151	LEU	0	-0.016	-0.020	10.001	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	152	LYS	1	0.920	0.935	9.689	-0.113	-0.113	0.000	0.000	0.000	0.000
41	A	153	GLY	0	0.037	0.028	9.668	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	154	ARG	1	0.825	0.912	10.073	0.163	0.163	0.000	0.000	0.000	0.000
43	A	155	ALA	0	0.060	0.028	8.242	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	156	ASN	0	0.035	0.004	2.585	-1.739	-0.582	1.024	-0.791	-1.390	-0.010
45	A	157	ASP	-1	-0.698	-0.842	6.005	-0.734	-0.734	0.000	0.000	0.000	0.000
46	A	158	ALA	0	-0.023	-0.007	8.830	0.140	0.140	0.000	0.000	0.000	0.000
47	A	159	ILE	0	-0.002	-0.006	6.578	0.090	0.090	0.000	0.000	0.000	0.000
48	A	160	ALA	0	0.027	0.030	8.629	0.089	0.089	0.000	0.000	0.000	0.000
49	A	161	SER	0	0.031	-0.006	10.198	0.079	0.079	0.000	0.000	0.000	0.000
50	A	162	ALA	0	-0.063	-0.029	13.171	0.054	0.054	0.000	0.000	0.000	0.000
51	A	163	CYS	0	-0.041	-0.002	11.336	0.052	0.052	0.000	0.000	0.000	0.000
52	A	164	LEU	0	0.079	0.038	13.845	0.039	0.039	0.000	0.000	0.000	0.000
53	A	165	TYR	0	-0.031	0.000	15.929	0.033	0.033	0.000	0.000	0.000	0.000
54	A	166	ILE	0	-0.020	-0.015	16.372	0.015	0.015	0.000	0.000	0.000	0.000
55	A	167	ALA	0	0.025	0.016	16.977	0.018	0.018	0.000	0.000	0.000	0.000
56	A	168	CYS	0	-0.064	-0.035	18.959	0.013	0.013	0.000	0.000	0.000	0.000
57	A	169	ARG	1	0.827	0.910	21.768	0.070	0.070	0.000	0.000	0.000	0.000
58	A	170	GLN	0	0.026	0.013	21.144	0.009	0.009	0.000	0.000	0.000	0.000
59	A	171	GLU	-1	-0.866	-0.907	22.197	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	172	GLY	0	0.028	0.025	25.055	0.002	0.002	0.000	0.000	0.000	0.000
61	A	173	VAL	0	-0.056	-0.024	26.202	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	174	PRO	0	0.050	0.032	24.483	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	175	ARG	1	0.882	0.928	21.988	0.097	0.097	0.000	0.000	0.000	0.000
64	A	176	THR	0	-0.002	-0.016	24.277	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	177	PHE	0	0.002	-0.024	20.456	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	178	LYS	1	0.886	0.936	21.771	0.084	0.084	0.000	0.000	0.000	0.000
67	A	179	GLU	-1	-0.712	-0.806	23.125	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	180	ILE	0	0.039	0.026	17.273	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	181	CYS	0	-0.058	-0.040	18.506	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	182	ALA	0	-0.003	0.003	19.322	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	183	VAL	0	-0.048	-0.006	17.306	0.002	0.002	0.000	0.000	0.000	0.000
72	A	184	SER	0	0.040	0.056	13.872	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	185	ARG	1	0.937	0.947	10.520	0.505	0.505	0.000	0.000	0.000	0.000
74	A	186	ILE	0	-0.070	-0.029	11.800	0.030	0.030	0.000	0.000	0.000	0.000
75	A	187	SER	0	0.042	0.015	15.834	0.039	0.039	0.000	0.000	0.000	0.000
76	A	188	LYS	1	1.067	1.004	18.518	0.106	0.106	0.000	0.000	0.000	0.000
77	A	189	LYS	1	0.911	0.966	20.647	0.145	0.145	0.000	0.000	0.000	0.000
78	A	190	GLU	-1	-0.767	-0.863	15.107	-0.196	-0.196	0.000	0.000	0.000	0.000
79	A	191	ILE	0	0.068	0.045	15.642	0.005	0.005	0.000	0.000	0.000	0.000
80	A	192	GLY	0	0.040	0.015	16.826	0.016	0.016	0.000	0.000	0.000	0.000
81	A	193	ARG	1	0.811	0.910	17.494	0.161	0.161	0.000	0.000	0.000	0.000
82	A	194	CYS	0	0.020	0.008	13.158	0.008	0.008	0.000	0.000	0.000	0.000
83	A	195	PHE	0	0.056	0.027	15.042	0.017	0.017	0.000	0.000	0.000	0.000
84	A	196	LYS	1	0.891	0.930	17.397	0.108	0.108	0.000	0.000	0.000	0.000
85	A	197	LEU	0	-0.009	0.006	15.169	0.012	0.012	0.000	0.000	0.000	0.000
86	A	198	ILE	0	0.055	0.013	12.122	0.014	0.014	0.000	0.000	0.000	0.000
87	A	199	LEU	0	-0.034	-0.010	15.652	0.017	0.017	0.000	0.000	0.000	0.000
88	A	200	LYS	1	0.867	0.936	18.982	0.044	0.044	0.000	0.000	0.000	0.000
89	A	201	ALA	0	-0.017	-0.005	14.865	0.008	0.008	0.000	0.000	0.000	0.000
90	A	202	LEU	0	-0.010	-0.002	13.784	0.019	0.019	0.000	0.000	0.000	0.000
91	A	203	GLU	-1	-0.941	-0.941	17.704	0.072	0.072	0.000	0.000	0.000	0.000
92	A	204	THR	0	-0.002	-0.007	20.122	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	205	SER	0	-0.037	-0.041	22.206	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	206	VAL	0	-0.032	-0.032	22.597	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	207	ASP	-1	-0.830	-0.898	25.486	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	208	LEU	0	-0.017	-0.013	28.498	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	209	ILE	0	-0.085	-0.041	25.970	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	210	THR	0	-0.020	-0.031	30.147	0.002	0.002	0.000	0.000	0.000	0.000
99	A	211	THR	0	-0.010	-0.026	33.309	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	212	GLY	0	0.032	0.015	35.863	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	213	ASP	-1	-0.811	-0.890	30.243	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	214	PHE	0	-0.029	-0.027	28.044	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	215	MET	0	-0.026	0.021	32.546	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	216	SER	0	0.033	0.023	34.193	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	217	ARG	1	0.866	0.924	27.499	0.077	0.077	0.000	0.000	0.000	0.000
106	A	218	PHE	0	0.052	0.020	30.146	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	219	CYS	0	-0.006	0.007	34.125	0.001	0.001	0.000	0.000	0.000	0.000
108	A	220	SER	0	0.009	-0.002	33.761	0.002	0.002	0.000	0.000	0.000	0.000
109	A	221	ASN	0	-0.038	-0.027	30.051	0.000	0.000	0.000	0.000	0.000	0.000
110	A	222	LEU	0	-0.028	-0.002	33.985	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	223	CYS	0	0.002	0.011	37.198	0.002	0.002	0.000	0.000	0.000	0.000
112	A	224	LEU	0	-0.005	0.011	39.112	0.003	0.003	0.000	0.000	0.000	0.000
113	A	225	PRO	0	0.053	0.030	40.901	0.000	0.000	0.000	0.000	0.000	0.000
114	A	226	LYS	1	0.970	0.968	42.475	0.022	0.022	0.000	0.000	0.000	0.000
115	A	227	GLN	0	0.033	0.000	43.464	0.001	0.001	0.000	0.000	0.000	0.000
116	A	228	VAL	0	0.058	0.040	42.813	0.001	0.001	0.000	0.000	0.000	0.000
117	A	229	GLN	0	0.044	0.008	38.407	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	230	MET	0	-0.028	-0.008	40.104	0.000	0.000	0.000	0.000	0.000	0.000
119	A	231	ALA	0	0.034	0.028	43.704	0.001	0.001	0.000	0.000	0.000	0.000
120	A	232	ALA	0	0.038	0.016	41.281	0.000	0.000	0.000	0.000	0.000	0.000
121	A	233	THR	0	-0.031	-0.045	39.590	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	234	HIS	0	-0.048	-0.030	41.465	0.002	0.002	0.000	0.000	0.000	0.000
123	A	235	ILE	0	0.006	0.016	44.515	0.000	0.000	0.000	0.000	0.000	0.000
124	A	236	ALA	0	0.014	-0.016	39.841	0.000	0.000	0.000	0.000	0.000	0.000
125	A	237	ARG	1	0.822	0.900	41.583	0.018	0.018	0.000	0.000	0.000	0.000
126	A	238	LYS	1	0.884	0.927	42.629	0.018	0.018	0.000	0.000	0.000	0.000
127	A	239	ALA	0	0.012	-0.001	42.975	0.001	0.001	0.000	0.000	0.000	0.000
128	A	240	VAL	0	-0.037	-0.015	39.635	0.000	0.000	0.000	0.000	0.000	0.000
129	A	241	GLU	-1	-0.801	-0.865	43.039	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	242	LEU	0	-0.038	-0.017	45.835	0.001	0.001	0.000	0.000	0.000	0.000
131	A	243	ASP	-1	-0.878	-0.942	44.191	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	244	LEU	0	-0.011	0.008	45.983	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	245	VAL	0	-0.077	-0.059	41.359	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	246	PRO	0	0.064	0.040	41.090	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	247	GLY	0	0.008	0.016	38.707	0.000	0.000	0.000	0.000	0.000	0.000
136	A	248	ARG	1	0.789	0.897	37.741	0.038	0.038	0.000	0.000	0.000	0.000
137	A	249	SER	0	0.014	0.009	31.913	0.001	0.001	0.000	0.000	0.000	0.000
138	A	250	PRO	0	0.096	0.039	32.283	0.000	0.000	0.000	0.000	0.000	0.000
139	A	251	ILE	0	-0.002	0.004	29.654	0.001	0.001	0.000	0.000	0.000	0.000
140	A	252	SER	0	-0.021	-0.017	33.555	0.000	0.000	0.000	0.000	0.000	0.000
141	A	253	VAL	0	0.028	0.024	36.517	0.001	0.001	0.000	0.000	0.000	0.000
142	A	254	ALA	0	0.027	0.011	35.718	0.002	0.002	0.000	0.000	0.000	0.000
143	A	255	ALA	0	0.012	0.004	36.292	0.001	0.001	0.000	0.000	0.000	0.000
144	A	256	ALA	0	-0.028	-0.017	38.181	0.001	0.001	0.000	0.000	0.000	0.000
145	A	257	ALA	0	0.024	0.008	41.078	0.002	0.002	0.000	0.000	0.000	0.000
146	A	258	ILE	0	0.016	-0.010	37.375	0.002	0.002	0.000	0.000	0.000	0.000
147	A	259	TYR	0	-0.049	-0.018	41.632	0.001	0.001	0.000	0.000	0.000	0.000
148	A	260	MET	0	0.013	0.008	43.664	0.002	0.002	0.000	0.000	0.000	0.000
149	A	261	ALA	0	0.001	0.002	44.302	0.001	0.001	0.000	0.000	0.000	0.000
150	A	262	SER	0	-0.044	-0.038	43.560	0.001	0.001	0.000	0.000	0.000	0.000
151	A	263	GLN	0	-0.013	-0.010	45.694	0.002	0.002	0.000	0.000	0.000	0.000
152	A	264	ALA	0	0.011	0.021	48.550	0.001	0.001	0.000	0.000	0.000	0.000
153	A	265	SER	0	-0.077	-0.058	47.786	0.002	0.002	0.000	0.000	0.000	0.000
154	A	266	ALA	0	0.105	0.050	50.176	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	267	GLU	-1	-0.864	-0.900	45.076	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	268	LYS	1	0.812	0.914	45.445	0.028	0.028	0.000	0.000	0.000	0.000
157	A	269	ARG	1	0.796	0.884	40.977	0.042	0.042	0.000	0.000	0.000	0.000
158	A	270	THR	0	-0.018	-0.055	42.319	0.001	0.001	0.000	0.000	0.000	0.000
159	A	271	GLN	0	0.047	0.011	41.193	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	272	LYS	1	0.830	0.914	35.600	0.069	0.069	0.000	0.000	0.000	0.000
161	A	273	GLU	-1	-0.729	-0.828	37.261	-0.054	-0.054	0.000	0.000	0.000	0.000
162	A	274	ILE	0	-0.005	-0.001	36.311	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	275	GLY	0	-0.001	-0.008	35.636	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	276	ASP	-1	-0.837	-0.906	32.867	-0.082	-0.082	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.046	-0.008	31.460	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	278	ALA	0	-0.009	-0.006	31.122	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	279	GLY	0	0.000	0.009	29.656	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	280	VAL	0	-0.104	-0.058	30.541	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	281	ALA	0	0.059	0.037	33.554	0.000	0.000	0.000	0.000	0.000	0.000
170	A	282	ASP	-1	-0.785	-0.907	36.329	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	283	VAL	0	0.023	0.011	39.749	0.003	0.003	0.000	0.000	0.000	0.000
172	A	284	THR	0	-0.025	-0.022	35.820	0.002	0.002	0.000	0.000	0.000	0.000
173	A	285	ILE	0	0.016	0.022	37.500	0.003	0.003	0.000	0.000	0.000	0.000
174	A	286	ARG	1	0.868	0.926	40.412	0.044	0.044	0.000	0.000	0.000	0.000
175	A	287	GLN	0	0.026	0.003	41.430	0.003	0.003	0.000	0.000	0.000	0.000
176	A	288	SER	0	0.013	0.011	40.057	0.002	0.002	0.000	0.000	0.000	0.000
177	A	289	TYR	0	-0.013	-0.027	42.588	0.002	0.002	0.000	0.000	0.000	0.000
178	A	290	ARG	1	0.913	0.958	45.081	0.036	0.036	0.000	0.000	0.000	0.000
179	A	291	LEU	0	-0.020	0.004	44.109	0.001	0.001	0.000	0.000	0.000	0.000
180	A	292	ILE	0	0.017	0.011	43.944	0.001	0.001	0.000	0.000	0.000	0.000
181	A	293	TYR	0	0.027	0.015	47.655	0.001	0.001	0.000	0.000	0.000	0.000
182	A	294	PRO	0	-0.023	-0.017	50.332	0.001	0.001	0.000	0.000	0.000	0.000
183	A	295	ARG	1	0.842	0.899	50.843	0.020	0.020	0.000	0.000	0.000	0.000
184	A	296	ALA	0	0.022	0.006	50.936	0.000	0.000	0.000	0.000	0.000	0.000
185	A	297	PRO	0	-0.018	-0.019	51.984	0.000	0.000	0.000	0.000	0.000	0.000
186	A	298	ASP	-1	-0.792	-0.856	52.176	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	299	LEU	0	-0.028	-0.001	46.603	0.000	0.000	0.000	0.000	0.000	0.000
188	A	300	PHE	0	0.030	0.013	48.464	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	301	PRO	0	-0.028	-0.010	47.955	0.001	0.001	0.000	0.000	0.000	0.000
190	A	302	THR	0	-0.032	-0.003	50.508	0.002	0.002	0.000	0.000	0.000	0.000
191	A	303	ASP	-1	-0.802	-0.902	51.830	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	304	PHE	0	-0.089	-0.052	48.540	0.000	0.000	0.000	0.000	0.000	0.000
193	A	305	LYS	1	0.813	0.896	51.381	0.020	0.020	0.000	0.000	0.000	0.000
194	A	306	PHE	0	-0.014	-0.012	52.918	0.000	0.000	0.000	0.000	0.000	0.000
195	A	307	ASP	-1	-0.821	-0.885	52.835	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	308	THR	0	-0.039	-0.014	53.267	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	309	PRO	0	0.059	0.040	54.236	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	310	VAL	0	0.078	0.013	53.683	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	311	ASP	-1	-0.851	-0.911	55.659	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	312	LYS	1	0.818	0.886	57.123	0.021	0.021	0.000	0.000	0.000	0.000
201	A	313	LEU	0	-0.014	0.019	50.550	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	314	PRO	0	0.007	0.022	49.535	0.000	0.000	0.000	0.000	0.000	0.000
203	A	315	GLN	0	-0.056	-0.035	50.333	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:113:ALA)