FMO DATABASE

FMODB ID: 49J5N

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	OptH
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	-2489203.390537
FMO2-HF: Nuclear repulsion	2406925.480674
FMO2-HF: Total energy	-82277.909863
FMO2-MP2: Total energy	-82519.242997

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.
-88.129	-85.135	9.931	-5.68	-7.242	0.031

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 : -0.929 / q_NPA : -0.973

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	0.028	0.021	3.833	-1.209	1.351	-0.028	-1.327	-1.205	0.006
4	A	14	TYR	0	-0.021	-0.006	6.082	-0.971	-0.971	0.000	0.000	0.000	0.000
5	A	15	VAL	0	0.009	0.001	9.855	0.024	0.024	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.018	-0.005	13.257	-0.364	-0.364	0.000	0.000	0.000	0.000
7	A	17	GLY	0	0.044	0.018	16.449	0.038	0.038	0.000	0.000	0.000	0.000
8	A	18	TYR	0	-0.060	-0.018	20.061	0.028	0.028	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.063	-0.022	21.440	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	20	ALA	0	-0.020	-0.029	24.416	-0.187	-0.187	0.000	0.000	0.000	0.000
11	A	21	LEU	0	-0.019	0.003	27.938	0.023	0.023	0.000	0.000	0.000	0.000
12	A	22	TYR	0	0.038	0.007	30.286	-0.184	-0.184	0.000	0.000	0.000	0.000
13	A	23	SER	0	-0.021	0.011	33.337	-0.153	-0.153	0.000	0.000	0.000	0.000
14	A	24	LYS	1	0.902	0.919	32.510	-9.107	-9.107	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.905	-0.964	31.169	9.199	9.199	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.825	-0.890	33.071	7.981	7.981	0.000	0.000	0.000	0.000
17	A	27	GLY	0	0.029	0.016	36.293	0.077	0.077	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.919	-0.957	36.879	7.913	7.913	0.000	0.000	0.000	0.000
19	A	29	LEU	0	-0.130	-0.085	31.576	0.258	0.258	0.000	0.000	0.000	0.000
20	A	30	ASN	0	-0.008	-0.021	32.725	0.310	0.310	0.000	0.000	0.000	0.000
21	A	31	ILE	0	-0.011	0.009	29.941	0.026	0.026	0.000	0.000	0.000	0.000
22	A	32	THR	0	0.036	-0.002	33.092	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	33	PRO	0	0.085	0.013	33.787	0.119	0.119	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.915	-0.938	34.545	7.496	7.496	0.000	0.000	0.000	0.000
25	A	35	ILE	0	-0.074	-0.010	32.392	0.048	0.048	0.000	0.000	0.000	0.000
26	A	36	VAL	0	0.010	0.006	28.899	0.214	0.214	0.000	0.000	0.000	0.000
27	A	37	ARG	1	0.885	0.900	30.582	-8.451	-8.451	0.000	0.000	0.000	0.000
28	A	38	SER	0	-0.027	-0.031	32.392	0.062	0.062	0.000	0.000	0.000	0.000
29	A	39	ALA	0	-0.042	-0.022	29.295	0.087	0.087	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.059	-0.041	25.740	0.449	0.449	0.000	0.000	0.000	0.000
31	A	41	PRO	0	0.051	0.016	25.780	-0.200	-0.200	0.000	0.000	0.000	0.000
32	A	42	PRO	0	-0.027	0.001	23.996	-0.221	-0.221	0.000	0.000	0.000	0.000
33	A	43	THR	0	-0.017	-0.002	25.475	0.326	0.326	0.000	0.000	0.000	0.000
34	A	44	SER	0	-0.014	-0.003	24.633	0.364	0.364	0.000	0.000	0.000	0.000
35	A	45	LYS	1	0.903	0.942	17.588	-14.752	-14.752	0.000	0.000	0.000	0.000
36	A	46	ILE	0	0.015	0.015	20.341	0.128	0.128	0.000	0.000	0.000	0.000
37	A	47	PRO	0	0.002	0.009	17.423	0.733	0.733	0.000	0.000	0.000	0.000
38	A	48	ILE	0	0.047	0.017	14.292	-0.682	-0.682	0.000	0.000	0.000	0.000
39	A	49	ASN	0	-0.024	0.007	15.794	0.726	0.726	0.000	0.000	0.000	0.000
40	A	50	ILE	0	0.045	0.016	14.520	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.860	-0.951	18.782	11.747	11.747	0.000	0.000	0.000	0.000
42	A	52	HIS	0	-0.044	-0.032	21.874	-0.661	-0.661	0.000	0.000	0.000	0.000
43	A	53	ARG	1	0.851	0.928	21.130	-12.681	-12.681	0.000	0.000	0.000	0.000
44	A	54	LYS	1	0.968	0.980	20.812	-10.319	-10.319	0.000	0.000	0.000	0.000
45	A	55	ASP	-1	-0.831	-0.901	21.178	12.887	12.887	0.000	0.000	0.000	0.000
46	A	56	CYS	0	-0.058	-0.043	17.037	0.597	0.597	0.000	0.000	0.000	0.000
47	A	57	VAL	0	-0.003	0.002	15.166	0.095	0.095	0.000	0.000	0.000	0.000
48	A	58	VAL	0	-0.011	-0.025	11.636	0.334	0.334	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.057	0.009	10.847	2.006	2.006	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.895	-0.935	12.275	15.144	15.144	0.000	0.000	0.000	0.000
51	A	61	VAL	0	0.029	0.026	14.124	0.825	0.825	0.000	0.000	0.000	0.000
52	A	62	ILE	0	-0.042	-0.022	12.385	-0.585	-0.585	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.003	-0.003	15.956	-0.543	-0.543	0.000	0.000	0.000	0.000
54	A	64	ILE	0	-0.022	-0.006	18.977	0.314	0.314	0.000	0.000	0.000	0.000
55	A	65	ILE	0	-0.009	0.003	21.870	-0.340	-0.340	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.803	-0.887	24.518	9.294	9.294	0.000	0.000	0.000	0.000
57	A	67	ASP	-1	-0.821	-0.915	26.301	10.437	10.437	0.000	0.000	0.000	0.000
58	A	68	ILE	0	-0.009	-0.014	28.244	-0.240	-0.240	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.851	0.931	28.901	-10.386	-10.386	0.000	0.000	0.000	0.000
60	A	70	GLY	0	0.042	0.021	28.791	-0.129	-0.129	0.000	0.000	0.000	0.000
61	A	71	PRO	0	-0.031	0.001	25.623	0.216	0.216	0.000	0.000	0.000	0.000
62	A	72	PHE	0	0.021	0.018	19.003	0.177	0.177	0.000	0.000	0.000	0.000
63	A	73	PHE	0	-0.044	-0.039	16.600	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	74	LEU	0	0.067	0.043	13.072	0.309	0.309	0.000	0.000	0.000	0.000
65	A	75	GLY	0	-0.026	-0.024	13.813	-0.745	-0.745	0.000	0.000	0.000	0.000
66	A	76	ILE	0	-0.031	0.010	7.088	1.162	1.162	0.000	0.000	0.000	0.000
67	A	77	VAL	0	0.010	0.009	8.877	-1.559	-1.559	0.000	0.000	0.000	0.000
68	A	78	ARG	1	0.932	0.985	4.319	-34.954	-34.726	0.003	-0.074	-0.157	0.000
69	A	79	CYS	0	-0.031	-0.004	6.676	-2.289	-2.289	0.000	0.000	0.000	0.000
70	A	80	PRO	0	-0.011	-0.004	6.177	0.900	0.900	0.000	0.000	0.000	0.000
71	A	81	GLN	0	0.093	0.020	7.158	0.564	0.564	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.004	-0.017	9.517	-0.636	-0.636	0.000	0.000	0.000	0.000
73	A	83	HIS	0	0.027	0.005	4.257	1.378	1.571	-0.001	-0.019	-0.172	0.000
74	A	84	ALA	0	-0.008	0.007	8.771	-0.355	-0.355	0.000	0.000	0.000	0.000
75	A	85	VAL	0	0.091	0.041	10.766	-1.038	-1.038	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.038	-0.013	12.064	-1.246	-1.246	0.000	0.000	0.000	0.000
77	A	87	PHE	0	-0.040	-0.034	6.872	-0.427	-0.427	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.978	-0.965	12.610	16.825	16.825	0.000	0.000	0.000	0.000
79	A	89	ALA	0	-0.029	-0.019	15.501	-0.938	-0.938	0.000	0.000	0.000	0.000
80	A	90	ALA	0	-0.061	-0.018	15.521	-1.013	-1.013	0.000	0.000	0.000	0.000
81	A	91	HIS	0	0.052	0.024	17.445	0.190	0.190	0.000	0.000	0.000	0.000
82	A	92	SER	0	0.016	-0.015	18.383	0.881	0.881	0.000	0.000	0.000	0.000
83	A	93	ASN	0	-0.053	-0.028	19.064	-0.094	-0.094	0.000	0.000	0.000	0.000
84	A	94	PHE	0	-0.023	0.020	15.870	-0.582	-0.582	0.000	0.000	0.000	0.000
85	A	95	PHE	0	-0.011	-0.009	12.945	1.407	1.407	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.014	0.014	17.115	-0.613	-0.613	0.000	0.000	0.000	0.000
87	A	97	ASN	0	0.045	-0.008	17.357	1.435	1.435	0.000	0.000	0.000	0.000
88	A	98	ARG	1	0.936	0.962	17.654	-15.894	-15.894	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.805	-0.896	13.875	19.819	19.819	0.000	0.000	0.000	0.000
90	A	100	SER	0	-0.048	-0.026	13.148	2.083	2.083	0.000	0.000	0.000	0.000
91	A	101	VAL	0	-0.046	-0.031	12.998	1.666	1.666	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.027	-0.015	12.298	-1.195	-1.195	0.000	0.000	0.000	0.000
93	A	103	SER	0	0.006	0.024	9.508	0.579	0.579	0.000	0.000	0.000	0.000
94	A	104	PRO	0	-0.009	-0.012	4.567	-1.283	-1.201	-0.001	-0.009	-0.071	0.000
95	A	105	LEU	0	0.045	0.045	2.059	-3.641	-3.700	9.959	-4.242	-5.658	0.025
96	A	106	GLU	-1	-0.868	-0.965	5.064	27.698	27.688	-0.001	-0.009	0.021	0.000
97	A	107	ARG	1	0.938	0.975	7.978	-33.537	-33.537	0.000	0.000	0.000	0.000
98	A	108	ALA	0	-0.003	0.013	6.189	-3.034	-3.034	0.000	0.000	0.000	0.000
99	A	109	LEU	0	0.032	-0.001	7.297	-3.586	-3.586	0.000	0.000	0.000	0.000
100	A	110	TYR	0	0.000	0.007	8.856	-2.913	-2.913	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.003	0.003	11.617	-2.161	-2.161	0.000	0.000	0.000	0.000
102	A	112	VAL	0	-0.030	-0.008	9.518	-1.709	-1.709	0.000	0.000	0.000	0.000
103	A	113	THR	0	-0.024	-0.004	12.179	-1.550	-1.550	0.000	0.000	0.000	0.000
104	A	114	ASN	0	-0.053	-0.037	14.301	-2.120	-2.120	0.000	0.000	0.000	0.000
105	A	115	TYR	0	-0.023	-0.012	16.178	-1.113	-1.113	0.000	0.000	0.000	0.000
106	A	116	LEU	0	-0.074	-0.036	14.766	-1.041	-1.041	0.000	0.000	0.000	0.000
107	A	117	PRO	0	0.035	0.040	16.897	0.319	0.319	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.014	-0.013	18.710	-0.354	-0.354	0.000	0.000	0.000	0.000
109	A	119	VAL	0	-0.006	-0.002	18.243	0.455	0.455	0.000	0.000	0.000	0.000
110	A	120	SER	0	-0.033	-0.035	20.822	-0.743	-0.743	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.015	0.025	23.275	0.280	0.280	0.000	0.000	0.000	0.000
112	A	122	SER	0	0.020	0.001	24.624	-0.494	-0.494	0.000	0.000	0.000	0.000
113	A	123	SER	0	-0.018	-0.015	26.920	0.113	0.113	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.926	0.975	28.973	-9.170	-9.170	0.000	0.000	0.000	0.000
115	A	125	ARG	1	0.897	0.959	31.030	-8.593	-8.593	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.041	0.020	29.236	0.001	0.001	0.000	0.000	0.000	0.000
117	A	137	PHE	0	0.034	0.004	24.647	-0.092	-0.092	0.000	0.000	0.000	0.000
118	A	138	THR	0	0.040	-0.012	25.319	-0.383	-0.383	0.000	0.000	0.000	0.000
119	A	139	HIS	0	-0.040	0.000	21.289	0.365	0.365	0.000	0.000	0.000	0.000
120	A	140	VAL	0	0.023	0.037	18.575	-0.578	-0.578	0.000	0.000	0.000	0.000
121	A	141	ALA	0	-0.014	-0.012	19.379	0.544	0.544	0.000	0.000	0.000	0.000
122	A	142	LEU	0	0.040	0.039	14.049	-0.175	-0.175	0.000	0.000	0.000	0.000
123	A	143	CYS	0	-0.050	-0.038	18.689	-0.530	-0.530	0.000	0.000	0.000	0.000
124	A	144	VAL	0	0.089	0.062	20.534	0.298	0.298	0.000	0.000	0.000	0.000
125	A	145	VAL	0	0.006	-0.009	22.531	0.146	0.146	0.000	0.000	0.000	0.000
126	A	146	GLY	0	0.044	0.031	24.950	-0.164	-0.164	0.000	0.000	0.000	0.000
127	A	147	ARG	1	0.961	0.973	26.249	-9.756	-9.756	0.000	0.000	0.000	0.000
128	A	148	ARG	1	0.847	0.944	27.864	-10.174	-10.174	0.000	0.000	0.000	0.000
129	A	149	VAL	0	0.072	0.025	28.285	0.357	0.357	0.000	0.000	0.000	0.000
130	A	150	GLY	0	0.019	0.017	26.929	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	151	THR	0	-0.104	-0.043	23.806	0.370	0.370	0.000	0.000	0.000	0.000
132	A	152	VAL	0	0.029	0.022	20.618	0.254	0.254	0.000	0.000	0.000	0.000
133	A	153	VAL	0	-0.082	-0.040	16.801	-0.133	-0.133	0.000	0.000	0.000	0.000
134	A	154	ASN	0	-0.017	-0.013	15.046	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	155	TYR	0	-0.006	-0.034	10.515	0.152	0.152	0.000	0.000	0.000	0.000
136	A	156	ASP	-1	-0.809	-0.920	9.651	25.218	25.218	0.000	0.000	0.000	0.000
137	A	157	CYS	0	-0.046	-0.041	5.113	1.415	1.415	0.000	0.000	0.000	0.000
138	A	158	THR	0	0.029	0.034	6.555	1.261	1.261	0.000	0.000	0.000	0.000
139	A	159	PRO	0	-0.001	0.028	8.988	-1.216	-1.216	0.000	0.000	0.000	0.000
140	A	160	GLU	-1	-0.889	-0.974	11.813	20.031	20.031	0.000	0.000	0.000	0.000
141	A	161	SER	0	0.049	0.007	11.668	-1.374	-1.374	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.061	-0.024	11.480	-0.554	-0.554	0.000	0.000	0.000	0.000
143	A	163	ILE	0	0.015	-0.020	13.904	-1.103	-1.103	0.000	0.000	0.000	0.000
144	A	164	GLU	-1	-0.937	-0.946	16.389	15.661	15.661	0.000	0.000	0.000	0.000
145	A	165	PRO	0	-0.001	0.005	17.211	-1.060	-1.060	0.000	0.000	0.000	0.000
146	A	166	PHE	0	-0.062	-0.027	18.021	-0.732	-0.732	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.863	0.897	22.516	-11.780	-11.780	0.000	0.000	0.000	0.000
148	A	168	VAL	0	-0.003	0.012	25.667	-0.318	-0.318	0.000	0.000	0.000	0.000
149	A	169	LEU	0	-0.018	0.013	21.476	-0.271	-0.271	0.000	0.000	0.000	0.000
150	A	170	SER	0	0.095	0.048	25.259	0.247	0.247	0.000	0.000	0.000	0.000
151	A	171	MET	0	0.070	0.024	21.762	0.381	0.381	0.000	0.000	0.000	0.000
152	A	172	GLU	-1	-0.920	-0.962	24.423	10.011	10.011	0.000	0.000	0.000	0.000
153	A	173	SER	0	0.017	-0.002	24.223	0.093	0.093	0.000	0.000	0.000	0.000
154	A	174	LYS	1	0.834	0.920	20.566	-12.852	-12.852	0.000	0.000	0.000	0.000
155	A	175	ALA	0	-0.002	0.003	20.147	0.568	0.568	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.962	0.988	21.041	-11.210	-11.210	0.000	0.000	0.000	0.000
157	A	177	LEU	0	-0.025	-0.015	18.198	0.172	0.172	0.000	0.000	0.000	0.000
158	A	178	LEU	0	0.060	0.015	15.320	0.485	0.485	0.000	0.000	0.000	0.000
159	A	179	SER	0	-0.040	0.003	16.933	0.574	0.574	0.000	0.000	0.000	0.000
160	A	180	LEU	0	0.021	0.004	18.787	0.093	0.093	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.051	-0.029	12.617	0.348	0.348	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.936	0.971	14.882	-16.394	-16.394	0.000	0.000	0.000	0.000
163	A	183	ASP	-1	-0.939	-0.948	16.226	13.362	13.362	0.000	0.000	0.000	0.000
164	A	184	TYR	0	-0.103	-0.092	11.534	0.768	0.768	0.000	0.000	0.000	0.000
165	A	185	ALA	0	0.061	0.045	14.107	1.169	1.169	0.000	0.000	0.000	0.000
166	A	186	GLY	0	0.009	0.002	12.907	-0.627	-0.627	0.000	0.000	0.000	0.000
167	A	187	LEU	0	0.012	0.000	8.148	0.945	0.945	0.000	0.000	0.000	0.000
168	A	188	ASN	0	-0.049	-0.042	7.353	1.799	1.799	0.000	0.000	0.000	0.000
169	A	189	LYS	1	0.954	0.974	7.547	-15.338	-15.338	0.000	0.000	0.000	0.000
170	A	190	VAL	0	0.007	0.013	5.827	1.617	1.617	0.000	0.000	0.000	0.000
171	A	191	TRP	0	0.001	0.003	8.200	-1.539	-1.539	0.000	0.000	0.000	0.000
172	A	192	LYS	1	0.961	0.984	10.123	-21.132	-21.132	0.000	0.000	0.000	0.000
173	A	193	VAL	0	0.015	0.019	12.210	-1.348	-1.348	0.000	0.000	0.000	0.000
174	A	194	SER	0	-0.010	-0.037	14.371	0.556	0.556	0.000	0.000	0.000	0.000
175	A	195	GLU	-1	-0.833	-0.923	14.718	19.623	19.623	0.000	0.000	0.000	0.000
176	A	196	ASP	-1	-0.819	-0.890	16.691	13.570	13.570	0.000	0.000	0.000	0.000
177	A	197	LYS	1	0.834	0.905	18.725	-14.384	-14.384	0.000	0.000	0.000	0.000
178	A	198	LEU	0	-0.033	-0.007	13.123	-0.354	-0.354	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.065	0.026	17.769	-0.097	-0.097	0.000	0.000	0.000	0.000
180	A	200	LYS	1	0.928	0.970	19.379	-12.327	-12.327	0.000	0.000	0.000	0.000
181	A	201	VAL	0	-0.038	-0.017	19.396	-0.498	-0.498	0.000	0.000	0.000	0.000
182	A	202	LEU	0	0.032	0.002	15.007	-0.324	-0.324	0.000	0.000	0.000	0.000
183	A	203	LEU	0	0.032	0.047	19.712	-0.195	-0.195	0.000	0.000	0.000	0.000
184	A	204	SER	0	-0.027	-0.022	22.921	-0.651	-0.651	0.000	0.000	0.000	0.000
185	A	205	THR	0	-0.013	0.008	20.646	-0.395	-0.395	0.000	0.000	0.000	0.000
186	A	206	ALA	0	0.036	0.034	23.555	-0.282	-0.282	0.000	0.000	0.000	0.000
187	A	207	VAL	0	0.084	0.022	24.976	-0.422	-0.422	0.000	0.000	0.000	0.000
188	A	208	ASN	0	-0.070	-0.036	27.244	-0.748	-0.748	0.000	0.000	0.000	0.000
189	A	209	ASN	0	-0.071	-0.058	25.866	-0.094	-0.094	0.000	0.000	0.000	0.000
190	A	210	MET	0	-0.045	-0.009	28.432	0.032	0.032	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.004	-0.006	30.028	-0.105	-0.105	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.029	0.007	27.604	-0.250	-0.250	0.000	0.000	0.000	0.000
193	A	213	ARG	1	0.949	0.961	31.134	-8.460	-8.460	0.000	0.000	0.000	0.000
194	A	214	ASP	-1	-0.821	-0.902	31.490	9.190	9.190	0.000	0.000	0.000	0.000
195	A	215	ARG	1	0.919	0.972	25.003	-11.168	-11.168	0.000	0.000	0.000	0.000
196	A	216	TRP	0	0.045	-0.003	20.427	0.046	0.046	0.000	0.000	0.000	0.000
197	A	217	ASP	-1	-0.829	-0.898	26.565	10.109	10.109	0.000	0.000	0.000	0.000
198	A	218	VAL	0	-0.089	-0.046	27.647	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	219	VAL	0	0.026	-0.006	22.189	0.011	0.011	0.000	0.000	0.000	0.000
200	A	220	ALA	0	-0.004	0.018	24.884	0.260	0.260	0.000	0.000	0.000	0.000
201	A	221	LYS	1	0.881	0.923	26.824	-9.770	-9.770	0.000	0.000	0.000	0.000
202	A	222	ARG	1	0.891	0.956	25.498	-10.841	-10.841	0.000	0.000	0.000	0.000
203	A	223	ARG	1	0.975	0.999	21.693	-12.800	-12.800	0.000	0.000	0.000	0.000
204	A	224	ARG	1	0.933	0.956	24.574	-9.999	-9.999	0.000	0.000	0.000	0.000
205	A	225	GLU	-1	-0.820	-0.892	27.577	9.330	9.330	0.000	0.000	0.000	0.000
206	A	226	ALA	0	-0.015	-0.002	23.633	-0.149	-0.149	0.000	0.000	0.000	0.000
207	A	227	GLY	0	0.052	0.022	25.141	0.108	0.108	0.000	0.000	0.000	0.000
208	A	228	ILE	0	0.002	0.034	19.445	0.104	0.104	0.000	0.000	0.000	0.000
209	A	229	MET	0	-0.080	-0.054	23.024	-0.263	-0.263	0.000	0.000	0.000	0.000
210	A	230	GLY	0	-0.004	-0.015	21.773	-0.135	-0.135	0.000	0.000	0.000	0.000
211	A	231	HIS	0	0.070	0.051	22.409	0.283	0.283	0.000	0.000	0.000	0.000

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