FMO DATABASE

FMODB ID: QVR7Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2243082.258649
FMO2-HF: Nuclear repulsion	2162393.981506
FMO2-HF: Total energy	-80688.277143
FMO2-MP2: Total energy	-80919.007881

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.
-5.655	-0.935	1.147	-2.24	-3.627	-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 : 0.011 / q_NPA : -0.001

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	0.054	0.026	3.817	-3.272	-1.295	-0.017	-0.980	-0.980	0.001
4	A	116	ASN	0	0.014	-0.007	2.861	-0.887	-0.207	0.065	-0.196	-0.549	0.000
5	A	117	ALA	0	0.057	0.048	4.091	-0.258	-0.010	0.000	-0.072	-0.176	0.000
6	A	118	PHE	0	0.047	0.002	5.526	0.334	0.334	0.000	0.000	0.000	0.000
7	A	119	LYS	1	0.884	0.946	6.307	-0.341	-0.341	0.000	0.000	0.000	0.000
8	A	120	GLU	-1	-0.884	-0.925	8.478	-0.440	-0.440	0.000	0.000	0.000	0.000
9	A	121	ILE	0	-0.023	-0.010	9.751	0.086	0.086	0.000	0.000	0.000	0.000
10	A	122	THR	0	-0.033	-0.018	11.757	0.064	0.064	0.000	0.000	0.000	0.000
11	A	123	THR	0	0.044	0.032	12.693	0.044	0.044	0.000	0.000	0.000	0.000
12	A	124	MET	0	-0.097	-0.061	11.565	0.031	0.031	0.000	0.000	0.000	0.000
13	A	125	ALA	0	-0.004	-0.023	15.728	0.030	0.030	0.000	0.000	0.000	0.000
14	A	126	ASP	-1	-0.818	-0.904	17.778	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	127	ARG	1	0.913	0.970	17.605	0.197	0.197	0.000	0.000	0.000	0.000
16	A	128	ILE	0	-0.067	-0.033	20.385	0.011	0.011	0.000	0.000	0.000	0.000
17	A	129	ASN	0	-0.047	-0.022	22.369	0.012	0.012	0.000	0.000	0.000	0.000
18	A	130	LEU	0	-0.050	-0.013	19.045	0.011	0.011	0.000	0.000	0.000	0.000
19	A	131	PRO	0	0.061	0.031	21.480	0.003	0.003	0.000	0.000	0.000	0.000
20	A	132	ARG	1	0.889	0.910	18.153	0.009	0.009	0.000	0.000	0.000	0.000
21	A	133	ASN	0	0.103	0.068	20.204	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	134	LYS	1	0.937	0.973	20.024	0.042	0.042	0.000	0.000	0.000	0.000
23	A	135	VAL	0	-0.024	-0.015	16.253	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	136	ASP	-1	-0.883	-0.927	15.643	0.128	0.128	0.000	0.000	0.000	0.000
25	A	137	ARG	1	0.922	0.937	15.729	0.006	0.006	0.000	0.000	0.000	0.000
26	A	138	THR	0	-0.002	-0.017	13.184	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	139	ASN	0	-0.017	-0.003	11.474	-0.102	-0.102	0.000	0.000	0.000	0.000
28	A	140	ASN	0	-0.016	-0.018	11.854	0.027	0.027	0.000	0.000	0.000	0.000
29	A	141	LEU	0	0.002	0.015	14.057	0.010	0.010	0.000	0.000	0.000	0.000
30	A	142	PHE	0	-0.004	-0.020	5.030	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	143	ARG	1	0.817	0.881	8.772	-0.726	-0.726	0.000	0.000	0.000	0.000
32	A	144	GLN	0	0.086	0.046	9.963	0.055	0.055	0.000	0.000	0.000	0.000
33	A	145	ALA	0	-0.010	0.013	10.139	0.001	0.001	0.000	0.000	0.000	0.000
34	A	146	TYR	0	-0.122	-0.101	2.729	-0.500	0.171	0.134	-0.248	-0.557	0.000
35	A	147	GLU	-1	-0.731	-0.842	8.366	0.640	0.640	0.000	0.000	0.000	0.000
36	A	148	GLN	0	0.064	0.057	11.347	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	149	LYS	1	0.758	0.899	6.126	0.146	0.146	0.000	0.000	0.000	0.000
38	A	150	SER	0	0.004	0.000	11.554	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	151	LEU	0	-0.002	-0.017	9.878	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	152	LYS	1	0.962	0.952	9.873	0.019	0.019	0.000	0.000	0.000	0.000
41	A	153	GLY	0	0.043	0.040	8.809	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	154	ARG	1	0.828	0.916	10.041	0.266	0.266	0.000	0.000	0.000	0.000
43	A	155	ALA	0	0.081	0.031	7.968	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	156	ASN	0	0.074	0.027	2.548	-2.284	-1.140	0.965	-0.744	-1.365	-0.010
45	A	157	ASP	-1	-0.718	-0.867	5.919	-0.798	-0.798	0.000	0.000	0.000	0.000
46	A	158	ALA	0	-0.059	-0.016	8.389	0.196	0.196	0.000	0.000	0.000	0.000
47	A	159	ILE	0	-0.021	-0.020	6.788	0.111	0.111	0.000	0.000	0.000	0.000
48	A	160	ALA	0	0.041	0.041	8.478	0.114	0.114	0.000	0.000	0.000	0.000
49	A	161	SER	0	0.034	0.015	10.391	0.126	0.126	0.000	0.000	0.000	0.000
50	A	162	ALA	0	-0.032	-0.014	13.592	0.055	0.055	0.000	0.000	0.000	0.000
51	A	163	CYS	0	0.056	0.043	11.981	0.061	0.061	0.000	0.000	0.000	0.000
52	A	164	LEU	0	0.020	0.027	14.347	0.053	0.053	0.000	0.000	0.000	0.000
53	A	165	TYR	0	-0.087	-0.062	16.220	0.005	0.005	0.000	0.000	0.000	0.000
54	A	166	ILE	0	-0.054	-0.036	16.660	0.018	0.018	0.000	0.000	0.000	0.000
55	A	167	ALA	0	0.040	0.029	17.567	0.020	0.020	0.000	0.000	0.000	0.000
56	A	168	CYS	0	-0.066	-0.036	19.514	0.015	0.015	0.000	0.000	0.000	0.000
57	A	169	ARG	1	0.952	0.962	22.340	0.086	0.086	0.000	0.000	0.000	0.000
58	A	170	GLN	0	0.014	0.025	21.131	0.009	0.009	0.000	0.000	0.000	0.000
59	A	171	GLU	-1	-0.874	-0.910	22.398	0.009	0.009	0.000	0.000	0.000	0.000
60	A	172	GLY	0	0.015	0.022	25.304	0.004	0.004	0.000	0.000	0.000	0.000
61	A	173	VAL	0	-0.046	-0.022	26.496	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	174	PRO	0	0.016	0.020	24.786	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	175	ARG	1	0.934	0.957	21.862	0.090	0.090	0.000	0.000	0.000	0.000
64	A	176	THR	0	0.015	-0.004	24.290	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	177	PHE	0	-0.001	-0.015	20.468	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	178	LYS	1	0.883	0.920	21.878	0.088	0.088	0.000	0.000	0.000	0.000
67	A	179	GLU	-1	-0.727	-0.820	23.206	-0.098	-0.098	0.000	0.000	0.000	0.000
68	A	180	ILE	0	0.025	0.024	17.270	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	181	CYS	0	-0.021	-0.016	18.458	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	182	ALA	0	0.004	0.015	19.051	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	183	VAL	0	-0.062	-0.023	17.051	0.013	0.013	0.000	0.000	0.000	0.000
72	A	184	SER	0	-0.043	-0.021	14.216	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	185	ARG	1	0.961	0.990	10.025	0.559	0.559	0.000	0.000	0.000	0.000
74	A	186	ILE	0	-0.059	-0.023	11.296	0.030	0.030	0.000	0.000	0.000	0.000
75	A	187	SER	0	0.038	0.009	15.275	0.042	0.042	0.000	0.000	0.000	0.000
76	A	188	LYS	1	1.085	1.017	18.338	0.124	0.124	0.000	0.000	0.000	0.000
77	A	189	LYS	1	0.906	0.954	20.173	0.171	0.171	0.000	0.000	0.000	0.000
78	A	190	GLU	-1	-0.761	-0.864	14.913	-0.271	-0.271	0.000	0.000	0.000	0.000
79	A	191	ILE	0	0.075	0.053	15.537	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	192	GLY	0	0.030	0.008	16.983	0.024	0.024	0.000	0.000	0.000	0.000
81	A	193	ARG	1	0.788	0.887	17.583	0.212	0.212	0.000	0.000	0.000	0.000
82	A	194	CYS	0	0.033	0.014	13.196	0.003	0.003	0.000	0.000	0.000	0.000
83	A	195	PHE	0	0.053	0.040	15.224	0.013	0.013	0.000	0.000	0.000	0.000
84	A	196	LYS	1	0.861	0.915	17.505	0.149	0.149	0.000	0.000	0.000	0.000
85	A	197	LEU	0	-0.033	-0.024	15.174	0.011	0.011	0.000	0.000	0.000	0.000
86	A	198	ILE	0	0.033	0.007	12.254	0.010	0.010	0.000	0.000	0.000	0.000
87	A	199	LEU	0	-0.045	-0.001	15.961	0.019	0.019	0.000	0.000	0.000	0.000
88	A	200	LYS	1	0.930	0.958	19.534	0.088	0.088	0.000	0.000	0.000	0.000
89	A	201	ALA	0	-0.023	0.006	15.546	0.011	0.011	0.000	0.000	0.000	0.000
90	A	202	LEU	0	0.004	-0.004	14.465	0.013	0.013	0.000	0.000	0.000	0.000
91	A	203	GLU	-1	-0.911	-0.929	18.230	0.036	0.036	0.000	0.000	0.000	0.000
92	A	204	THR	0	-0.046	-0.024	20.623	0.007	0.007	0.000	0.000	0.000	0.000
93	A	205	SER	0	-0.028	-0.040	22.244	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	206	VAL	0	-0.057	-0.046	22.887	0.003	0.003	0.000	0.000	0.000	0.000
95	A	207	ASP	-1	-0.824	-0.912	25.702	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	208	LEU	0	-0.034	-0.025	28.435	0.000	0.000	0.000	0.000	0.000	0.000
97	A	209	ILE	0	-0.112	-0.021	26.305	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	210	THR	0	0.014	-0.006	30.525	0.002	0.002	0.000	0.000	0.000	0.000
99	A	211	THR	0	0.053	0.001	33.886	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	212	GLY	0	0.002	0.017	35.614	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	213	ASP	-1	-0.859	-0.944	30.732	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	214	PHE	0	-0.021	-0.022	28.031	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	215	MET	0	-0.034	0.006	32.338	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	216	SER	0	0.023	0.030	33.500	0.000	0.000	0.000	0.000	0.000	0.000
105	A	217	ARG	1	0.841	0.880	27.474	0.071	0.071	0.000	0.000	0.000	0.000
106	A	218	PHE	0	0.043	0.026	29.814	0.000	0.000	0.000	0.000	0.000	0.000
107	A	219	CYS	0	0.024	0.009	33.736	0.000	0.000	0.000	0.000	0.000	0.000
108	A	220	SER	0	-0.008	-0.006	33.510	0.002	0.002	0.000	0.000	0.000	0.000
109	A	221	ASN	0	-0.043	-0.025	29.752	0.002	0.002	0.000	0.000	0.000	0.000
110	A	222	LEU	0	0.013	0.008	33.912	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	223	CYS	0	-0.051	-0.002	36.894	0.002	0.002	0.000	0.000	0.000	0.000
112	A	224	LEU	0	-0.007	0.017	38.945	0.003	0.003	0.000	0.000	0.000	0.000
113	A	225	PRO	0	0.046	0.021	40.878	0.001	0.001	0.000	0.000	0.000	0.000
114	A	226	LYS	1	0.975	0.975	42.336	0.017	0.017	0.000	0.000	0.000	0.000
115	A	227	GLN	0	0.016	-0.009	43.350	0.000	0.000	0.000	0.000	0.000	0.000
116	A	228	VAL	0	0.087	0.052	42.755	0.000	0.000	0.000	0.000	0.000	0.000
117	A	229	GLN	0	0.009	-0.003	38.107	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	230	MET	0	-0.008	-0.008	40.533	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	231	ALA	0	0.057	0.036	43.811	0.001	0.001	0.000	0.000	0.000	0.000
120	A	232	ALA	0	0.039	0.025	41.366	0.000	0.000	0.000	0.000	0.000	0.000
121	A	233	THR	0	-0.061	-0.072	39.723	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	234	HIS	0	-0.043	-0.015	41.674	0.002	0.002	0.000	0.000	0.000	0.000
123	A	235	ILE	0	0.012	0.030	44.687	0.000	0.000	0.000	0.000	0.000	0.000
124	A	236	ALA	0	-0.003	-0.024	40.220	0.000	0.000	0.000	0.000	0.000	0.000
125	A	237	ARG	1	0.844	0.910	41.655	0.019	0.019	0.000	0.000	0.000	0.000
126	A	238	LYS	1	0.912	0.949	42.849	0.019	0.019	0.000	0.000	0.000	0.000
127	A	239	ALA	0	-0.009	-0.001	43.376	0.000	0.000	0.000	0.000	0.000	0.000
128	A	240	VAL	0	-0.039	-0.029	39.837	0.000	0.000	0.000	0.000	0.000	0.000
129	A	241	GLU	-1	-0.784	-0.849	43.188	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	242	LEU	0	-0.052	-0.040	45.801	0.001	0.001	0.000	0.000	0.000	0.000
131	A	243	ASP	-1	-0.908	-0.954	44.363	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	244	LEU	0	-0.009	0.008	46.014	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	245	VAL	0	-0.115	-0.068	41.730	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	246	PRO	0	0.073	0.036	41.447	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	247	GLY	0	0.049	0.036	39.016	0.000	0.000	0.000	0.000	0.000	0.000
136	A	248	ARG	1	0.797	0.899	37.683	0.043	0.043	0.000	0.000	0.000	0.000
137	A	249	SER	0	0.030	0.013	31.835	0.001	0.001	0.000	0.000	0.000	0.000
138	A	250	PRO	0	0.108	0.048	32.325	0.001	0.001	0.000	0.000	0.000	0.000
139	A	251	ILE	0	-0.002	0.005	29.732	0.002	0.002	0.000	0.000	0.000	0.000
140	A	252	SER	0	-0.053	-0.028	33.589	0.000	0.000	0.000	0.000	0.000	0.000
141	A	253	VAL	0	0.039	0.032	36.474	0.002	0.002	0.000	0.000	0.000	0.000
142	A	254	ALA	0	0.036	0.013	35.654	0.002	0.002	0.000	0.000	0.000	0.000
143	A	255	ALA	0	0.019	0.005	35.855	0.002	0.002	0.000	0.000	0.000	0.000
144	A	256	ALA	0	-0.030	-0.024	37.763	0.002	0.002	0.000	0.000	0.000	0.000
145	A	257	ALA	0	0.008	-0.003	41.112	0.002	0.002	0.000	0.000	0.000	0.000
146	A	258	ILE	0	0.015	-0.011	37.063	0.002	0.002	0.000	0.000	0.000	0.000
147	A	259	TYR	0	-0.029	-0.018	41.321	0.001	0.001	0.000	0.000	0.000	0.000
148	A	260	MET	0	-0.005	0.007	43.417	0.002	0.002	0.000	0.000	0.000	0.000
149	A	261	ALA	0	0.008	0.004	44.160	0.001	0.001	0.000	0.000	0.000	0.000
150	A	262	SER	0	-0.010	-0.004	43.480	0.001	0.001	0.000	0.000	0.000	0.000
151	A	263	GLN	0	-0.030	-0.016	45.620	0.002	0.002	0.000	0.000	0.000	0.000
152	A	264	ALA	0	0.003	0.016	48.206	0.001	0.001	0.000	0.000	0.000	0.000
153	A	265	SER	0	-0.052	-0.038	47.785	0.002	0.002	0.000	0.000	0.000	0.000
154	A	266	ALA	0	0.076	0.059	49.840	0.000	0.000	0.000	0.000	0.000	0.000
155	A	267	GLU	-1	-0.854	-0.949	44.958	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	268	LYS	1	0.823	0.964	45.600	0.026	0.026	0.000	0.000	0.000	0.000
157	A	269	ARG	1	0.821	0.884	40.507	0.037	0.037	0.000	0.000	0.000	0.000
158	A	270	THR	0	-0.009	-0.046	42.169	0.000	0.000	0.000	0.000	0.000	0.000
159	A	271	GLN	0	0.024	0.015	40.868	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	272	LYS	1	0.857	0.914	35.347	0.068	0.068	0.000	0.000	0.000	0.000
161	A	273	GLU	-1	-0.725	-0.837	37.197	-0.049	-0.049	0.000	0.000	0.000	0.000
162	A	274	ILE	0	-0.025	-0.007	36.565	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	275	GLY	0	-0.013	-0.032	35.385	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	276	ASP	-1	-0.819	-0.895	33.107	-0.081	-0.081	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.040	0.002	31.603	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	278	ALA	0	-0.030	-0.024	30.897	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	279	GLY	0	0.016	0.022	29.576	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	280	VAL	0	-0.111	-0.062	30.532	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	281	ALA	0	0.045	0.018	33.307	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	282	ASP	-1	-0.793	-0.908	35.953	-0.059	-0.059	0.000	0.000	0.000	0.000
171	A	283	VAL	0	0.018	0.018	39.313	0.003	0.003	0.000	0.000	0.000	0.000
172	A	284	THR	0	-0.006	-0.019	36.070	0.003	0.003	0.000	0.000	0.000	0.000
173	A	285	ILE	0	-0.011	0.024	37.481	0.002	0.002	0.000	0.000	0.000	0.000
174	A	286	ARG	1	0.905	0.947	40.107	0.046	0.046	0.000	0.000	0.000	0.000
175	A	287	GLN	0	0.004	-0.004	41.527	0.003	0.003	0.000	0.000	0.000	0.000
176	A	288	SER	0	0.036	0.019	40.341	0.002	0.002	0.000	0.000	0.000	0.000
177	A	289	TYR	0	-0.018	-0.017	42.845	0.002	0.002	0.000	0.000	0.000	0.000
178	A	290	ARG	1	0.934	0.956	44.981	0.040	0.040	0.000	0.000	0.000	0.000
179	A	291	LEU	0	-0.034	-0.016	43.967	0.001	0.001	0.000	0.000	0.000	0.000
180	A	292	ILE	0	-0.001	-0.004	44.090	0.001	0.001	0.000	0.000	0.000	0.000
181	A	293	TYR	0	0.044	0.026	47.847	0.002	0.002	0.000	0.000	0.000	0.000
182	A	294	PRO	0	-0.007	-0.005	50.358	0.001	0.001	0.000	0.000	0.000	0.000
183	A	295	ARG	1	0.836	0.894	50.844	0.022	0.022	0.000	0.000	0.000	0.000
184	A	296	ALA	0	-0.004	-0.008	50.919	0.001	0.001	0.000	0.000	0.000	0.000
185	A	297	PRO	0	-0.001	-0.005	51.972	0.000	0.000	0.000	0.000	0.000	0.000
186	A	298	ASP	-1	-0.801	-0.866	52.762	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	299	LEU	0	-0.047	-0.012	47.023	0.000	0.000	0.000	0.000	0.000	0.000
188	A	300	PHE	0	-0.004	-0.017	48.931	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	301	PRO	0	-0.036	-0.014	48.271	0.001	0.001	0.000	0.000	0.000	0.000
190	A	302	THR	0	0.014	0.026	50.749	0.001	0.001	0.000	0.000	0.000	0.000
191	A	303	ASP	-1	-0.827	-0.895	52.089	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	304	PHE	0	-0.091	-0.074	48.264	0.000	0.000	0.000	0.000	0.000	0.000
193	A	305	LYS	1	0.825	0.907	51.001	0.018	0.018	0.000	0.000	0.000	0.000
194	A	306	PHE	0	0.015	-0.016	52.388	0.000	0.000	0.000	0.000	0.000	0.000
195	A	307	ASP	-1	-0.881	-0.917	52.951	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	308	THR	0	-0.028	-0.011	53.250	0.000	0.000	0.000	0.000	0.000	0.000
197	A	309	PRO	0	0.047	0.034	54.228	0.000	0.000	0.000	0.000	0.000	0.000
198	A	310	VAL	0	0.107	0.030	53.666	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	311	ASP	-1	-0.886	-0.917	55.575	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	312	LYS	1	0.840	0.888	56.913	0.020	0.020	0.000	0.000	0.000	0.000
201	A	313	LEU	0	-0.032	0.009	50.098	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	314	PRO	0	-0.009	0.005	49.246	0.000	0.000	0.000	0.000	0.000	0.000
203	A	315	GLN	0	-0.023	-0.001	51.017	-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:113:ALA)