FMO DATABASE

FMODB ID: YZVJ2

Calculation Name: 1VZV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VZV

Chain ID: A

ChEMBL ID:

UniProt ID: P09286

Base Structure: X-ray

Registration Date: 2023-06-22

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2488066.806469
FMO2-HF: Nuclear repulsion	2405785.134246
FMO2-HF: Total energy	-82281.672223
FMO2-MP2: Total energy	-82522.535317

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:11:GLU)

Summations of interaction energy for fragment #1(A:11:GLU)

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.
-121.991	-118.702	14.686	-8.225	-9.75	0.08

Interaction energy analysis for fragmet #1(A:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.891 / q_NPA : -0.943

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	13	LEU	0	0.031	0.026	3.852	0.223	2.239	-0.022	-1.005	-0.990	0.004
4	A	14	TYR	0	-0.002	-0.002	6.529	-1.305	-1.305	0.000	0.000	0.000	0.000
5	A	15	VAL	0	0.002	-0.004	9.806	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.024	0.015	13.350	-0.596	-0.596	0.000	0.000	0.000	0.000
7	A	17	GLY	0	0.060	0.013	16.774	0.036	0.036	0.000	0.000	0.000	0.000
8	A	18	TYR	0	-0.066	-0.044	20.503	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.056	-0.023	21.462	0.025	0.025	0.000	0.000	0.000	0.000
10	A	20	ALA	0	-0.013	-0.020	24.796	-0.248	-0.248	0.000	0.000	0.000	0.000
11	A	21	LEU	0	-0.032	0.000	28.223	0.184	0.184	0.000	0.000	0.000	0.000
12	A	22	TYR	0	0.000	-0.034	30.611	-0.135	-0.135	0.000	0.000	0.000	0.000
13	A	23	SER	0	-0.014	0.019	33.715	-0.161	-0.161	0.000	0.000	0.000	0.000
14	A	24	LYS	1	0.859	0.886	33.278	-9.169	-9.169	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.900	-0.970	31.607	9.402	9.402	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.881	-0.928	33.465	8.089	8.089	0.000	0.000	0.000	0.000
17	A	27	GLY	0	0.057	0.026	36.673	0.085	0.085	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.919	-0.954	37.270	7.870	7.870	0.000	0.000	0.000	0.000
19	A	29	LEU	0	-0.125	-0.068	31.364	0.243	0.243	0.000	0.000	0.000	0.000
20	A	30	ASN	0	-0.043	-0.012	33.232	0.152	0.152	0.000	0.000	0.000	0.000
21	A	31	ILE	0	-0.021	0.006	30.126	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	32	THR	0	0.041	0.003	33.381	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	33	PRO	0	0.057	0.018	33.917	0.131	0.131	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.838	-0.872	34.845	7.931	7.931	0.000	0.000	0.000	0.000
25	A	35	ILE	0	0.023	0.022	32.103	0.085	0.085	0.000	0.000	0.000	0.000
26	A	36	VAL	0	0.023	-0.010	28.670	0.192	0.192	0.000	0.000	0.000	0.000
27	A	37	ARG	1	0.836	0.872	30.581	-8.520	-8.520	0.000	0.000	0.000	0.000
28	A	38	SER	0	0.010	-0.009	32.833	-0.094	-0.094	0.000	0.000	0.000	0.000
29	A	39	ALA	0	-0.050	-0.024	28.715	0.033	0.033	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.076	-0.021	25.358	0.417	0.417	0.000	0.000	0.000	0.000
31	A	41	PRO	0	0.026	-0.003	25.683	-0.246	-0.246	0.000	0.000	0.000	0.000
32	A	42	PRO	0	0.008	0.008	23.527	-0.237	-0.237	0.000	0.000	0.000	0.000
33	A	43	THR	0	-0.002	0.003	25.423	0.338	0.338	0.000	0.000	0.000	0.000
34	A	44	SER	0	-0.010	0.001	24.764	0.149	0.149	0.000	0.000	0.000	0.000
35	A	45	LYS	1	0.862	0.929	17.681	-14.878	-14.878	0.000	0.000	0.000	0.000
36	A	46	ILE	0	0.004	0.010	20.364	0.240	0.240	0.000	0.000	0.000	0.000
37	A	47	PRO	0	0.008	0.013	17.750	0.709	0.709	0.000	0.000	0.000	0.000
38	A	48	ILE	0	0.009	0.000	14.285	-0.627	-0.627	0.000	0.000	0.000	0.000
39	A	49	ASN	0	-0.022	-0.011	16.283	0.730	0.730	0.000	0.000	0.000	0.000
40	A	50	ILE	0	0.074	0.039	14.810	0.238	0.238	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.789	-0.885	19.050	11.794	11.794	0.000	0.000	0.000	0.000
42	A	52	HIS	0	-0.040	-0.015	22.452	-0.674	-0.674	0.000	0.000	0.000	0.000
43	A	53	ARG	1	0.849	0.907	21.924	-12.570	-12.570	0.000	0.000	0.000	0.000
44	A	54	LYS	1	0.985	0.974	21.813	-10.273	-10.273	0.000	0.000	0.000	0.000
45	A	55	ASP	-1	-0.780	-0.833	21.932	12.906	12.906	0.000	0.000	0.000	0.000
46	A	56	CYS	0	-0.013	-0.004	17.583	0.427	0.427	0.000	0.000	0.000	0.000
47	A	57	VAL	0	-0.019	-0.005	16.018	0.418	0.418	0.000	0.000	0.000	0.000
48	A	58	VAL	0	-0.004	-0.019	12.448	0.352	0.352	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.066	0.020	11.515	2.025	2.025	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.825	-0.873	12.943	15.901	15.901	0.000	0.000	0.000	0.000
51	A	61	VAL	0	0.052	0.019	14.392	0.930	0.930	0.000	0.000	0.000	0.000
52	A	62	ILE	0	-0.034	-0.001	11.992	-0.809	-0.809	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.007	0.004	15.918	-0.676	-0.676	0.000	0.000	0.000	0.000
54	A	64	ILE	0	-0.012	-0.019	18.831	0.243	0.243	0.000	0.000	0.000	0.000
55	A	65	ILE	0	-0.015	0.003	21.915	-0.274	-0.274	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.755	-0.839	24.654	9.237	9.237	0.000	0.000	0.000	0.000
57	A	67	ASP	-1	-0.762	-0.861	26.369	10.531	10.531	0.000	0.000	0.000	0.000
58	A	68	ILE	0	-0.021	-0.011	28.279	-0.236	-0.236	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.839	0.914	28.203	-10.624	-10.624	0.000	0.000	0.000	0.000
60	A	70	GLY	0	0.027	0.017	29.326	-0.126	-0.126	0.000	0.000	0.000	0.000
61	A	71	PRO	0	-0.051	-0.005	26.030	0.211	0.211	0.000	0.000	0.000	0.000
62	A	72	PHE	0	0.026	0.009	19.236	0.145	0.145	0.000	0.000	0.000	0.000
63	A	73	PHE	0	-0.047	-0.030	16.101	-0.095	-0.095	0.000	0.000	0.000	0.000
64	A	74	LEU	0	0.041	0.026	13.198	0.261	0.261	0.000	0.000	0.000	0.000
65	A	75	GLY	0	-0.052	-0.026	14.053	-0.665	-0.665	0.000	0.000	0.000	0.000
66	A	76	ILE	0	-0.024	0.005	7.273	0.885	0.885	0.000	0.000	0.000	0.000
67	A	77	VAL	0	0.016	-0.005	8.981	-1.683	-1.683	0.000	0.000	0.000	0.000
68	A	78	ARG	1	0.839	0.927	2.007	-57.605	-60.867	10.081	-3.618	-3.200	0.044
69	A	79	CYS	0	-0.056	-0.027	7.049	-2.066	-2.066	0.000	0.000	0.000	0.000
70	A	80	PRO	0	0.030	0.020	5.967	0.402	0.402	0.000	0.000	0.000	0.000
71	A	81	GLN	0	-0.014	-0.024	7.260	0.408	0.408	0.000	0.000	0.000	0.000
72	A	82	LEU	0	0.003	-0.011	9.957	-0.916	-0.916	0.000	0.000	0.000	0.000
73	A	83	HIS	0	0.011	-0.001	4.540	1.687	1.821	-0.001	-0.006	-0.126	0.000
74	A	84	ALA	0	0.003	0.021	9.269	-0.730	-0.730	0.000	0.000	0.000	0.000
75	A	85	VAL	0	0.029	0.007	11.168	-1.051	-1.051	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.031	-0.012	12.178	-1.092	-1.092	0.000	0.000	0.000	0.000
77	A	87	PHE	0	-0.016	-0.025	7.018	-0.107	-0.107	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.974	-0.976	12.935	16.238	16.238	0.000	0.000	0.000	0.000
79	A	89	ALA	0	-0.035	-0.017	15.932	-1.017	-1.017	0.000	0.000	0.000	0.000
80	A	90	ALA	0	-0.049	-0.008	15.600	-0.857	-0.857	0.000	0.000	0.000	0.000
81	A	91	HIS	0	0.042	0.015	17.525	0.039	0.039	0.000	0.000	0.000	0.000
82	A	92	SER	0	0.016	-0.005	18.581	0.436	0.436	0.000	0.000	0.000	0.000
83	A	93	ASN	0	-0.064	-0.029	19.556	-0.322	-0.322	0.000	0.000	0.000	0.000
84	A	94	PHE	0	-0.017	0.008	16.110	-0.619	-0.619	0.000	0.000	0.000	0.000
85	A	95	PHE	0	-0.005	-0.003	13.041	1.606	1.606	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.043	0.019	17.237	-0.814	-0.814	0.000	0.000	0.000	0.000
87	A	97	ASN	0	0.032	-0.007	17.334	1.664	1.664	0.000	0.000	0.000	0.000
88	A	98	ARG	1	0.850	0.907	17.209	-16.686	-16.686	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.730	-0.842	14.010	18.984	18.984	0.000	0.000	0.000	0.000
90	A	100	SER	0	-0.045	-0.013	13.123	2.377	2.377	0.000	0.000	0.000	0.000
91	A	101	VAL	0	-0.046	-0.020	13.087	1.571	1.571	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.008	-0.001	12.435	-0.998	-0.998	0.000	0.000	0.000	0.000
93	A	103	SER	0	0.015	-0.005	9.281	0.863	0.863	0.000	0.000	0.000	0.000
94	A	104	PRO	0	-0.009	0.001	4.294	0.279	0.432	-0.001	-0.031	-0.122	0.000
95	A	105	LEU	0	0.020	0.005	2.265	-14.773	-10.612	4.629	-3.519	-5.271	0.032
96	A	106	GLU	-1	-0.833	-0.917	4.568	24.663	24.750	0.000	-0.046	-0.041	0.000
97	A	107	ARG	1	0.859	0.934	7.856	-32.896	-32.896	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.028	0.014	6.488	-3.407	-3.407	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.014	0.001	7.612	-3.071	-3.071	0.000	0.000	0.000	0.000
100	A	110	TYR	0	0.020	0.021	9.101	-3.159	-3.159	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.021	0.015	11.796	-2.144	-2.144	0.000	0.000	0.000	0.000
102	A	112	VAL	0	0.000	-0.007	10.224	-1.847	-1.847	0.000	0.000	0.000	0.000
103	A	113	THR	0	-0.043	-0.032	12.400	-1.619	-1.619	0.000	0.000	0.000	0.000
104	A	114	ASN	0	-0.076	-0.045	14.626	-2.273	-2.273	0.000	0.000	0.000	0.000
105	A	115	TYR	0	-0.047	-0.034	16.237	-1.039	-1.039	0.000	0.000	0.000	0.000
106	A	116	LEU	0	-0.072	-0.031	15.198	-0.962	-0.962	0.000	0.000	0.000	0.000
107	A	117	PRO	0	0.043	0.045	17.220	0.399	0.399	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.023	-0.014	18.897	-0.466	-0.466	0.000	0.000	0.000	0.000
109	A	119	VAL	0	-0.016	0.000	18.558	0.424	0.424	0.000	0.000	0.000	0.000
110	A	120	SER	0	-0.020	-0.032	21.175	-0.806	-0.806	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.020	0.008	23.713	0.265	0.265	0.000	0.000	0.000	0.000
112	A	122	SER	0	-0.007	-0.013	24.776	-0.478	-0.478	0.000	0.000	0.000	0.000
113	A	123	SER	0	-0.004	-0.004	27.057	0.100	0.100	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.913	0.955	29.152	-9.008	-9.008	0.000	0.000	0.000	0.000
115	A	125	ARG	1	0.810	0.910	31.883	-8.617	-8.617	0.000	0.000	0.000	0.000
116	A	126	LEU	0	0.003	0.015	29.675	0.224	0.224	0.000	0.000	0.000	0.000
117	A	137	PHE	0	0.068	0.018	25.086	0.158	0.158	0.000	0.000	0.000	0.000
118	A	138	THR	0	-0.043	-0.031	25.660	-0.463	-0.463	0.000	0.000	0.000	0.000
119	A	139	HIS	0	-0.007	-0.005	21.741	0.340	0.340	0.000	0.000	0.000	0.000
120	A	140	VAL	0	0.022	0.036	19.218	-0.535	-0.535	0.000	0.000	0.000	0.000
121	A	141	ALA	0	-0.010	0.013	19.878	0.522	0.522	0.000	0.000	0.000	0.000
122	A	142	LEU	0	0.018	0.008	14.053	-0.317	-0.317	0.000	0.000	0.000	0.000
123	A	143	CYS	0	-0.050	-0.033	18.569	-0.559	-0.559	0.000	0.000	0.000	0.000
124	A	144	VAL	0	0.075	0.044	20.585	0.331	0.331	0.000	0.000	0.000	0.000
125	A	145	VAL	0	0.012	-0.007	22.641	0.077	0.077	0.000	0.000	0.000	0.000
126	A	146	GLY	0	0.065	0.044	25.079	-0.152	-0.152	0.000	0.000	0.000	0.000
127	A	147	ARG	1	0.936	0.963	26.007	-9.628	-9.628	0.000	0.000	0.000	0.000
128	A	148	ARG	1	0.862	0.932	28.113	-10.294	-10.294	0.000	0.000	0.000	0.000
129	A	149	VAL	0	0.042	0.019	28.318	0.399	0.399	0.000	0.000	0.000	0.000
130	A	150	GLY	0	0.009	-0.006	27.156	0.008	0.008	0.000	0.000	0.000	0.000
131	A	151	THR	0	-0.048	-0.037	24.037	0.386	0.386	0.000	0.000	0.000	0.000
132	A	152	VAL	0	-0.012	0.009	20.952	0.364	0.364	0.000	0.000	0.000	0.000
133	A	153	VAL	0	-0.053	-0.022	16.876	-0.244	-0.244	0.000	0.000	0.000	0.000
134	A	154	ASN	0	-0.041	-0.023	15.204	0.000	0.000	0.000	0.000	0.000	0.000
135	A	155	TYR	0	-0.011	-0.032	10.922	0.197	0.197	0.000	0.000	0.000	0.000
136	A	156	ASP	-1	-0.829	-0.910	10.154	25.970	25.970	0.000	0.000	0.000	0.000
137	A	157	CYS	0	-0.023	-0.019	5.820	2.344	2.344	0.000	0.000	0.000	0.000
138	A	158	THR	0	-0.050	-0.049	6.105	2.070	2.070	0.000	0.000	0.000	0.000
139	A	159	PRO	0	-0.006	0.002	8.850	-1.326	-1.326	0.000	0.000	0.000	0.000
140	A	160	GLU	-1	-0.804	-0.896	11.813	21.380	21.380	0.000	0.000	0.000	0.000
141	A	161	SER	0	0.030	0.017	11.731	-1.625	-1.625	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.027	-0.018	11.792	-0.629	-0.629	0.000	0.000	0.000	0.000
143	A	163	ILE	0	0.007	-0.005	13.955	-1.109	-1.109	0.000	0.000	0.000	0.000
144	A	164	GLU	-1	-0.930	-0.940	16.849	15.263	15.263	0.000	0.000	0.000	0.000
145	A	165	PRO	0	0.006	-0.004	17.672	-1.084	-1.084	0.000	0.000	0.000	0.000
146	A	166	PHE	0	-0.044	-0.020	18.216	-0.795	-0.795	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.855	0.909	22.641	-11.838	-11.838	0.000	0.000	0.000	0.000
148	A	168	VAL	0	-0.015	-0.007	25.908	-0.379	-0.379	0.000	0.000	0.000	0.000
149	A	169	LEU	0	-0.005	0.029	21.796	-0.289	-0.289	0.000	0.000	0.000	0.000
150	A	170	SER	0	0.037	-0.004	25.463	0.365	0.365	0.000	0.000	0.000	0.000
151	A	171	MET	0	0.060	0.015	21.455	0.412	0.412	0.000	0.000	0.000	0.000
152	A	172	GLU	-1	-0.844	-0.893	24.186	10.334	10.334	0.000	0.000	0.000	0.000
153	A	173	SER	0	0.002	-0.011	24.750	0.178	0.178	0.000	0.000	0.000	0.000
154	A	174	LYS	1	0.802	0.890	20.449	-13.182	-13.182	0.000	0.000	0.000	0.000
155	A	175	ALA	0	0.028	0.015	20.024	0.646	0.646	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.951	0.978	21.160	-11.169	-11.169	0.000	0.000	0.000	0.000
157	A	177	LEU	0	-0.018	-0.015	18.197	0.201	0.201	0.000	0.000	0.000	0.000
158	A	178	LEU	0	0.035	0.006	15.778	0.552	0.552	0.000	0.000	0.000	0.000
159	A	179	SER	0	-0.005	0.006	17.059	0.364	0.364	0.000	0.000	0.000	0.000
160	A	180	LEU	0	-0.023	-0.006	18.922	0.091	0.091	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.032	-0.022	12.274	0.433	0.433	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.898	0.951	14.380	-15.676	-15.676	0.000	0.000	0.000	0.000
163	A	183	ASP	-1	-0.888	-0.941	16.217	13.461	13.461	0.000	0.000	0.000	0.000
164	A	184	TYR	0	-0.089	-0.068	11.180	0.405	0.405	0.000	0.000	0.000	0.000
165	A	185	ALA	0	0.005	0.001	13.892	1.349	1.349	0.000	0.000	0.000	0.000
166	A	186	GLY	0	0.016	0.001	12.855	-0.815	-0.815	0.000	0.000	0.000	0.000
167	A	187	LEU	0	0.012	0.014	8.617	0.910	0.910	0.000	0.000	0.000	0.000
168	A	188	ASN	0	0.011	0.000	6.785	3.272	3.272	0.000	0.000	0.000	0.000
169	A	189	LYS	1	0.840	0.917	7.537	-16.673	-16.673	0.000	0.000	0.000	0.000
170	A	190	VAL	0	0.016	0.008	5.992	1.317	1.317	0.000	0.000	0.000	0.000
171	A	191	TRP	0	0.017	0.018	8.593	-1.794	-1.794	0.000	0.000	0.000	0.000
172	A	192	LYS	1	0.919	0.950	10.511	-21.328	-21.328	0.000	0.000	0.000	0.000
173	A	193	VAL	0	0.015	0.005	13.084	-1.279	-1.279	0.000	0.000	0.000	0.000
174	A	194	SER	0	0.026	0.002	15.077	0.667	0.667	0.000	0.000	0.000	0.000
175	A	195	GLU	-1	-0.703	-0.854	13.091	20.102	20.102	0.000	0.000	0.000	0.000
176	A	196	ASP	-1	-0.813	-0.874	16.787	12.496	12.496	0.000	0.000	0.000	0.000
177	A	197	LYS	1	0.824	0.882	19.175	-14.425	-14.425	0.000	0.000	0.000	0.000
178	A	198	LEU	0	-0.028	-0.002	13.752	-0.393	-0.393	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.055	0.030	18.256	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	200	LYS	1	0.835	0.896	19.740	-13.016	-13.016	0.000	0.000	0.000	0.000
181	A	201	VAL	0	-0.027	-0.010	19.881	-0.526	-0.526	0.000	0.000	0.000	0.000
182	A	202	LEU	0	0.042	0.015	15.450	-0.322	-0.322	0.000	0.000	0.000	0.000
183	A	203	LEU	0	0.028	0.032	19.956	-0.306	-0.306	0.000	0.000	0.000	0.000
184	A	204	SER	0	-0.059	-0.047	23.418	-0.647	-0.647	0.000	0.000	0.000	0.000
185	A	205	THR	0	-0.051	-0.029	20.679	-0.186	-0.186	0.000	0.000	0.000	0.000
186	A	206	ALA	0	0.033	0.023	23.162	-0.344	-0.344	0.000	0.000	0.000	0.000
187	A	207	VAL	0	0.035	-0.001	24.736	-0.425	-0.425	0.000	0.000	0.000	0.000
188	A	208	ASN	0	-0.035	-0.016	27.254	-0.720	-0.720	0.000	0.000	0.000	0.000
189	A	209	ASN	0	-0.041	-0.027	25.723	-0.256	-0.256	0.000	0.000	0.000	0.000
190	A	210	MET	0	0.004	0.017	28.215	0.016	0.016	0.000	0.000	0.000	0.000
191	A	211	LEU	0	0.012	0.000	29.825	-0.119	-0.119	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.043	0.004	27.816	-0.276	-0.276	0.000	0.000	0.000	0.000
193	A	213	ARG	1	0.942	0.960	31.022	-8.449	-8.449	0.000	0.000	0.000	0.000
194	A	214	ASP	-1	-0.840	-0.922	31.865	9.178	9.178	0.000	0.000	0.000	0.000
195	A	215	ARG	1	0.845	0.924	25.363	-11.084	-11.084	0.000	0.000	0.000	0.000
196	A	216	TRP	0	0.063	0.020	20.766	0.187	0.187	0.000	0.000	0.000	0.000
197	A	217	ASP	-1	-0.815	-0.904	26.898	10.268	10.268	0.000	0.000	0.000	0.000
198	A	218	VAL	0	-0.055	-0.023	27.961	-0.109	-0.109	0.000	0.000	0.000	0.000
199	A	219	VAL	0	0.041	0.022	22.508	0.018	0.018	0.000	0.000	0.000	0.000
200	A	220	ALA	0	0.008	0.005	25.382	0.202	0.202	0.000	0.000	0.000	0.000
201	A	221	LYS	1	0.871	0.917	27.010	-9.740	-9.740	0.000	0.000	0.000	0.000
202	A	222	ARG	1	0.874	0.945	26.088	-10.818	-10.818	0.000	0.000	0.000	0.000
203	A	223	ARG	1	0.917	0.966	22.057	-13.063	-13.063	0.000	0.000	0.000	0.000
204	A	224	ARG	1	0.895	0.949	24.984	-10.124	-10.124	0.000	0.000	0.000	0.000
205	A	225	GLU	-1	-0.747	-0.853	28.174	9.422	9.422	0.000	0.000	0.000	0.000
206	A	226	ALA	0	0.018	0.016	23.708	-0.140	-0.140	0.000	0.000	0.000	0.000
207	A	227	GLY	0	0.027	0.007	25.036	0.195	0.195	0.000	0.000	0.000	0.000
208	A	228	ILE	0	0.002	0.033	20.085	0.021	0.021	0.000	0.000	0.000	0.000
209	A	229	MET	0	-0.047	-0.041	23.331	0.059	0.059	0.000	0.000	0.000	0.000
210	A	230	GLY	0	0.036	0.034	22.275	-0.253	-0.253	0.000	0.000	0.000	0.000
211	A	231	HIS	0	0.050	0.031	23.356	0.105	0.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLU)