FMO DATABASE

FMODB ID: 982R2

Calculation Name: 1VLW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VLW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXS1

Base Structure: X-ray

Registration Date: 2023-09-23

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2339448.698504
FMO2-HF: Nuclear repulsion	2260859.88753
FMO2-HF: Total energy	-78588.810974
FMO2-MP2: Total energy	-78815.959159

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:HIS)

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

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.
-61.974	-50.71	14.184	-9.824	-15.622	-0.024

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / 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	1	MET	0	0.029	0.012	3.902	-2.202	-0.932	-0.006	-0.513	-0.751	0.001
4	A	2	LYS	1	0.956	0.988	2.286	-27.645	-27.868	8.613	-2.914	-5.476	0.031
5	A	3	MET	0	0.009	0.026	2.712	-4.008	-2.359	1.043	-0.637	-2.054	0.003
6	A	4	GLU	-1	-0.767	-0.862	5.521	0.355	0.548	-0.001	-0.011	-0.180	0.000
7	A	5	GLU	-1	-0.818	-0.903	8.410	0.872	0.872	0.000	0.000	0.000	0.000
8	A	6	LEU	0	-0.013	0.002	4.494	-0.625	-0.473	-0.001	-0.012	-0.139	0.000
9	A	7	PHE	0	0.001	-0.012	7.695	-0.071	-0.071	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.814	0.889	10.966	-1.018	-1.018	0.000	0.000	0.000	0.000
11	A	9	LYS	1	0.866	0.944	11.576	0.699	0.699	0.000	0.000	0.000	0.000
12	A	10	HIS	0	0.033	0.003	9.171	0.347	0.347	0.000	0.000	0.000	0.000
13	A	11	LYS	1	0.909	0.959	13.588	0.133	0.133	0.000	0.000	0.000	0.000
14	A	12	ILE	0	0.020	0.006	15.024	0.072	0.072	0.000	0.000	0.000	0.000
15	A	13	VAL	0	-0.009	0.000	12.069	-0.163	-0.163	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.037	0.018	14.441	0.180	0.180	0.000	0.000	0.000	0.000
17	A	15	VAL	0	-0.052	-0.025	15.427	-0.147	-0.147	0.000	0.000	0.000	0.000
18	A	16	LEU	0	0.045	0.022	16.479	0.143	0.143	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.864	0.944	18.573	0.706	0.706	0.000	0.000	0.000	0.000
20	A	18	ALA	0	-0.012	-0.020	21.539	0.022	0.022	0.000	0.000	0.000	0.000
21	A	19	ASN	0	-0.031	-0.029	23.776	0.002	0.002	0.000	0.000	0.000	0.000
22	A	20	SER	0	-0.007	-0.019	25.418	0.021	0.021	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.078	0.035	20.874	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.802	-0.904	21.853	-0.760	-0.760	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.733	-0.836	23.490	-0.633	-0.633	0.000	0.000	0.000	0.000
26	A	24	ALA	0	-0.007	-0.014	19.222	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	25	LYS	1	0.760	0.878	18.935	0.761	0.761	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.903	-0.954	19.804	-0.656	-0.656	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.785	0.886	20.868	0.679	0.679	0.000	0.000	0.000	0.000
30	A	28	ALA	0	-0.002	-0.007	15.810	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	29	LEU	0	0.012	0.009	17.187	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.027	0.022	19.063	0.006	0.006	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.011	-0.027	16.574	0.041	0.041	0.000	0.000	0.000	0.000
34	A	32	PHE	0	-0.036	-0.005	12.524	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.837	-0.910	16.887	-0.643	-0.643	0.000	0.000	0.000	0.000
36	A	34	GLY	0	-0.027	-0.005	20.131	0.083	0.083	0.000	0.000	0.000	0.000
37	A	35	GLY	0	-0.028	-0.014	17.680	0.066	0.066	0.000	0.000	0.000	0.000
38	A	36	VAL	0	-0.051	-0.025	14.937	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	37	HIS	0	-0.015	-0.022	10.691	-0.067	-0.067	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.036	0.006	8.494	-0.454	-0.454	0.000	0.000	0.000	0.000
41	A	39	ILE	0	0.024	0.004	10.411	0.412	0.412	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.797	-0.891	11.068	-1.605	-1.605	0.000	0.000	0.000	0.000
43	A	41	ILE	0	0.032	0.011	12.706	0.293	0.293	0.000	0.000	0.000	0.000
44	A	42	THR	0	-0.062	-0.050	14.595	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	43	PHE	0	0.050	-0.003	13.849	0.045	0.045	0.000	0.000	0.000	0.000
46	A	44	THR	0	-0.018	-0.004	18.298	0.080	0.080	0.000	0.000	0.000	0.000
47	A	45	VAL	0	-0.065	-0.011	19.659	0.066	0.066	0.000	0.000	0.000	0.000
48	A	46	PRO	0	0.007	0.006	21.026	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.884	-0.951	20.865	-0.756	-0.756	0.000	0.000	0.000	0.000
50	A	48	ALA	0	0.014	0.014	16.623	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.792	-0.903	14.928	-1.204	-1.204	0.000	0.000	0.000	0.000
52	A	50	THR	0	0.029	0.032	15.705	-0.141	-0.141	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.001	0.016	16.395	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	52	ILE	0	-0.041	-0.029	10.781	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.868	0.932	13.144	1.173	1.173	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.791	-0.891	14.921	-0.899	-0.899	0.000	0.000	0.000	0.000
57	A	55	LEU	0	-0.042	-0.013	13.901	0.051	0.051	0.000	0.000	0.000	0.000
58	A	56	SER	0	-0.001	-0.005	12.231	-0.156	-0.156	0.000	0.000	0.000	0.000
59	A	57	PHE	0	0.048	0.023	13.168	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	58	LEU	0	-0.009	0.004	13.951	0.087	0.087	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.841	0.907	4.734	7.207	7.246	-0.001	0.001	-0.038	0.000
62	A	60	GLU	-1	-0.904	-0.944	10.267	-1.347	-1.347	0.000	0.000	0.000	0.000
63	A	61	LYS	1	0.774	0.873	12.586	1.288	1.288	0.000	0.000	0.000	0.000
64	A	62	GLY	0	0.010	0.012	10.140	0.209	0.209	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.032	-0.001	9.678	-0.195	-0.195	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.058	-0.036	4.669	-0.666	-0.584	-0.001	-0.003	-0.078	0.000
67	A	65	ILE	0	0.018	0.007	6.869	0.871	0.871	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.026	0.014	7.279	-1.067	-1.067	0.000	0.000	0.000	0.000
69	A	67	ALA	0	-0.015	0.009	8.638	0.514	0.514	0.000	0.000	0.000	0.000
70	A	68	GLY	0	0.041	-0.001	11.587	0.003	0.003	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.082	-0.043	14.238	0.123	0.123	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.009	0.020	12.967	0.067	0.067	0.000	0.000	0.000	0.000
73	A	71	THR	0	-0.020	-0.040	16.209	0.059	0.059	0.000	0.000	0.000	0.000
74	A	72	SER	0	0.055	0.020	17.712	0.067	0.067	0.000	0.000	0.000	0.000
75	A	73	VAL	0	0.062	0.022	15.158	-0.136	-0.136	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.815	-0.901	16.053	-0.689	-0.689	0.000	0.000	0.000	0.000
77	A	75	GLN	0	0.014	0.032	16.666	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	76	CYS	0	-0.019	0.004	11.643	-0.260	-0.260	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.888	0.948	12.277	0.413	0.413	0.000	0.000	0.000	0.000
80	A	78	LYS	1	0.883	0.935	13.670	0.773	0.773	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.007	0.005	11.155	-0.102	-0.102	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.008	-0.008	8.259	-0.313	-0.313	0.000	0.000	0.000	0.000
83	A	81	GLU	-1	-0.911	-0.959	10.071	-1.107	-1.107	0.000	0.000	0.000	0.000
84	A	82	SER	0	-0.050	-0.052	12.123	0.276	0.276	0.000	0.000	0.000	0.000
85	A	83	GLY	0	-0.011	0.014	8.846	0.046	0.046	0.000	0.000	0.000	0.000
86	A	84	ALA	0	-0.064	-0.024	7.479	-0.868	-0.868	0.000	0.000	0.000	0.000
87	A	85	GLU	-1	-0.789	-0.899	2.744	-16.743	-14.428	0.197	-1.167	-1.345	-0.010
88	A	86	PHE	0	-0.071	-0.043	2.930	-4.916	-2.481	0.158	-1.223	-1.370	-0.014
89	A	87	ILE	0	0.044	0.023	5.698	0.617	0.617	0.000	0.000	0.000	0.000
90	A	88	VAL	0	0.005	-0.005	9.300	0.235	0.235	0.000	0.000	0.000	0.000
91	A	89	SER	0	-0.003	0.010	12.443	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	90	PRO	0	-0.034	-0.009	15.851	0.030	0.030	0.000	0.000	0.000	0.000
93	A	91	HIS	0	0.014	0.001	18.704	0.045	0.045	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.015	0.020	15.794	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.799	-0.886	15.748	-0.430	-0.430	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.799	-0.927	15.079	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	95	GLU	-1	-0.891	-0.933	15.373	-0.237	-0.237	0.000	0.000	0.000	0.000
98	A	96	ILE	0	0.007	-0.007	11.823	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	97	SER	0	0.000	0.001	11.191	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	98	GLN	0	-0.052	-0.009	10.762	0.197	0.197	0.000	0.000	0.000	0.000
101	A	99	PHE	0	0.070	0.021	10.933	0.034	0.034	0.000	0.000	0.000	0.000
102	A	100	CYS	0	-0.024	-0.018	7.158	-0.193	-0.193	0.000	0.000	0.000	0.000
103	A	101	LYS	1	0.832	0.905	6.426	-0.682	-0.682	0.000	0.000	0.000	0.000
104	A	102	GLU	-1	-0.878	-0.920	7.500	-0.153	-0.153	0.000	0.000	0.000	0.000
105	A	103	LYS	1	0.814	0.895	7.875	0.676	0.676	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.000	0.018	3.860	-0.273	-0.068	0.001	-0.060	-0.146	0.000
107	A	105	VAL	0	-0.026	-0.008	2.250	-9.602	-7.716	4.067	-2.866	-3.087	-0.033
108	A	106	PHE	0	-0.008	-0.013	2.975	0.470	1.584	0.115	-0.393	-0.836	-0.002
109	A	107	TYR	0	0.024	-0.022	4.236	-0.223	-0.076	0.000	-0.026	-0.122	0.000
110	A	108	MET	0	-0.058	-0.011	8.068	0.595	0.595	0.000	0.000	0.000	0.000
111	A	109	PRO	0	0.012	0.005	10.861	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	110	GLY	0	0.014	0.020	14.281	0.033	0.033	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.070	-0.049	17.515	0.068	0.068	0.000	0.000	0.000	0.000
114	A	112	MET	0	0.010	0.003	20.305	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	113	THR	0	0.002	-0.037	23.865	0.036	0.036	0.000	0.000	0.000	0.000
116	A	114	PRO	0	0.056	-0.003	23.448	0.010	0.010	0.000	0.000	0.000	0.000
117	A	115	THR	0	-0.005	0.004	23.531	0.037	0.037	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.768	-0.844	21.025	-0.105	-0.105	0.000	0.000	0.000	0.000
119	A	117	LEU	0	0.017	0.022	19.156	0.016	0.016	0.000	0.000	0.000	0.000
120	A	118	VAL	0	0.019	-0.003	18.626	0.059	0.059	0.000	0.000	0.000	0.000
121	A	119	LYS	1	0.833	0.921	19.339	0.048	0.048	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.049	0.017	15.427	0.030	0.030	0.000	0.000	0.000	0.000
123	A	121	MET	0	-0.023	-0.012	14.506	0.058	0.058	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.915	0.968	14.950	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	123	LEU	0	-0.015	0.015	14.180	0.054	0.054	0.000	0.000	0.000	0.000
126	A	124	GLY	0	-0.015	-0.005	11.026	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	125	HIS	1	0.789	0.892	9.194	0.247	0.247	0.000	0.000	0.000	0.000
128	A	126	THR	0	0.041	0.018	11.454	-0.112	-0.112	0.000	0.000	0.000	0.000
129	A	127	ILE	0	-0.026	-0.003	8.759	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	128	LEU	0	-0.007	-0.004	12.209	-0.098	-0.098	0.000	0.000	0.000	0.000
131	A	129	LYS	1	0.833	0.907	14.572	0.960	0.960	0.000	0.000	0.000	0.000
132	A	130	LEU	0	-0.074	-0.023	16.029	0.053	0.053	0.000	0.000	0.000	0.000
133	A	131	PHE	0	-0.012	-0.005	19.758	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	132	PRO	0	0.071	0.035	21.927	0.027	0.027	0.000	0.000	0.000	0.000
135	A	133	GLY	0	0.026	0.004	23.640	0.040	0.040	0.000	0.000	0.000	0.000
136	A	134	GLU	-1	-0.856	-0.948	24.657	-0.331	-0.331	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.044	-0.013	27.526	0.022	0.022	0.000	0.000	0.000	0.000
138	A	136	VAL	0	-0.040	-0.012	23.921	0.030	0.030	0.000	0.000	0.000	0.000
139	A	137	GLY	0	0.062	0.029	25.129	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	138	PRO	0	0.009	-0.007	25.660	0.026	0.026	0.000	0.000	0.000	0.000
141	A	139	GLN	0	0.040	0.002	26.536	0.033	0.033	0.000	0.000	0.000	0.000
142	A	140	PHE	0	0.005	0.015	22.675	0.029	0.029	0.000	0.000	0.000	0.000
143	A	141	VAL	0	0.003	0.002	21.534	0.029	0.029	0.000	0.000	0.000	0.000
144	A	142	LYS	1	0.844	0.915	23.838	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	143	ALA	0	-0.006	0.000	26.531	0.029	0.029	0.000	0.000	0.000	0.000
146	A	144	MET	0	-0.016	-0.008	23.046	0.030	0.030	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.871	0.934	20.449	-0.326	-0.326	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.017	0.012	24.348	0.038	0.038	0.000	0.000	0.000	0.000
149	A	147	PRO	0	-0.014	-0.001	25.746	0.030	0.030	0.000	0.000	0.000	0.000
150	A	148	PHE	0	0.006	-0.011	20.834	0.028	0.028	0.000	0.000	0.000	0.000
151	A	149	PRO	0	0.048	0.038	20.826	0.016	0.016	0.000	0.000	0.000	0.000
152	A	150	ASN	0	-0.024	-0.014	16.856	0.003	0.003	0.000	0.000	0.000	0.000
153	A	151	VAL	0	-0.022	-0.006	16.127	0.109	0.109	0.000	0.000	0.000	0.000
154	A	152	LYS	1	0.826	0.894	12.282	-1.140	-1.140	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.059	0.019	14.849	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	154	VAL	0	0.018	0.009	13.047	0.011	0.011	0.000	0.000	0.000	0.000
157	A	155	PRO	0	0.017	0.031	16.348	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	156	THR	0	-0.019	-0.024	17.825	-0.155	-0.155	0.000	0.000	0.000	0.000
159	A	157	GLY	0	0.068	0.047	20.112	0.034	0.034	0.000	0.000	0.000	0.000
160	A	158	GLY	0	-0.012	-0.020	23.618	0.013	0.013	0.000	0.000	0.000	0.000
161	A	159	VAL	0	-0.029	0.013	21.316	0.034	0.034	0.000	0.000	0.000	0.000
162	A	160	ASN	0	0.020	-0.002	24.602	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	161	LEU	0	0.069	0.022	25.773	0.012	0.012	0.000	0.000	0.000	0.000
164	A	162	ASP	-1	-0.875	-0.922	27.621	-0.212	-0.212	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.002	-0.003	27.132	0.000	0.000	0.000	0.000	0.000	0.000
166	A	164	VAL	0	0.021	0.013	22.370	0.019	0.019	0.000	0.000	0.000	0.000
167	A	203	CYS	0	-0.087	-0.056	23.631	0.061	0.061	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.886	-0.920	26.519	-0.055	-0.055	0.000	0.000	0.000	0.000
169	A	167	TRP	0	0.006	-0.008	22.607	0.037	0.037	0.000	0.000	0.000	0.000
170	A	168	PHE	0	-0.005	-0.008	18.578	0.030	0.030	0.000	0.000	0.000	0.000
171	A	169	LYS	1	0.871	0.937	23.519	0.095	0.095	0.000	0.000	0.000	0.000
172	A	170	ALA	0	-0.049	-0.018	24.697	0.038	0.038	0.000	0.000	0.000	0.000
173	A	171	GLY	0	-0.003	-0.003	22.406	0.042	0.042	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.078	-0.026	18.684	0.046	0.046	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.040	-0.014	11.406	0.050	0.050	0.000	0.000	0.000	0.000
176	A	174	ALA	0	-0.014	-0.011	14.115	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	175	VAL	0	0.000	-0.005	16.083	0.061	0.061	0.000	0.000	0.000	0.000
178	A	176	GLY	0	0.037	0.025	16.533	-0.130	-0.130	0.000	0.000	0.000	0.000
179	A	177	VAL	0	-0.038	-0.022	17.190	0.100	0.100	0.000	0.000	0.000	0.000
180	A	178	GLY	0	0.091	0.053	19.468	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	179	SER	0	-0.013	-0.019	21.657	0.003	0.003	0.000	0.000	0.000	0.000
182	A	180	ALA	0	0.026	0.010	25.258	0.004	0.004	0.000	0.000	0.000	0.000
183	A	181	LEU	0	-0.012	0.023	19.000	0.025	0.025	0.000	0.000	0.000	0.000
184	A	182	VAL	0	0.025	-0.003	19.894	0.008	0.008	0.000	0.000	0.000	0.000
185	A	183	LYS	1	0.916	0.964	23.035	0.405	0.405	0.000	0.000	0.000	0.000
186	A	184	GLY	0	0.037	0.019	26.686	0.025	0.025	0.000	0.000	0.000	0.000
187	A	185	THR	0	-0.015	-0.033	27.813	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	186	PRO	0	0.066	0.018	25.128	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	187	ASP	-1	-0.801	-0.886	25.507	-0.491	-0.491	0.000	0.000	0.000	0.000
190	A	188	GLU	-1	-0.854	-0.898	27.614	-0.407	-0.407	0.000	0.000	0.000	0.000
191	A	189	VAL	0	-0.063	-0.027	21.986	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	190	ARG	1	0.799	0.888	22.851	0.543	0.543	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.789	-0.887	23.900	-0.444	-0.444	0.000	0.000	0.000	0.000
194	A	192	LYS	1	0.830	0.908	25.564	0.501	0.501	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.010	-0.010	20.267	0.009	0.009	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.855	0.917	21.894	0.461	0.461	0.000	0.000	0.000	0.000
197	A	195	ALA	0	-0.008	-0.001	23.581	0.033	0.033	0.000	0.000	0.000	0.000
198	A	196	PHE	0	0.019	-0.015	21.479	0.038	0.038	0.000	0.000	0.000	0.000
199	A	197	VAL	0	-0.024	-0.002	18.790	0.033	0.033	0.000	0.000	0.000	0.000
200	A	198	GLU	-1	-0.841	-0.873	21.453	-0.238	-0.238	0.000	0.000	0.000	0.000
201	A	199	LYS	1	0.833	0.889	25.016	0.273	0.273	0.000	0.000	0.000	0.000
202	A	200	ILE	0	0.008	-0.002	19.457	0.038	0.038	0.000	0.000	0.000	0.000
203	A	201	ARG	1	0.774	0.872	22.053	0.345	0.345	0.000	0.000	0.000	0.000
204	A	202	GLY	0	0.008	0.017	23.350	0.038	0.038	0.000	0.000	0.000	0.000

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