FMO DATABASE

FMODB ID: 9MYV2

Calculation Name: 1VI5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VI5

Chain ID: A

ChEMBL ID:

UniProt ID: O29132

Base Structure: X-ray

Registration Date: 2023-09-26

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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2282290.766921
FMO2-HF: Nuclear repulsion	2205431.851693
FMO2-HF: Total energy	-76858.915228
FMO2-MP2: Total energy	-77086.42044

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:5:GLU)

Summations of interaction energy for fragment #1(A:5: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.
-51.904	-47.945	0.065	-2.083	-1.941	0.014

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.992 / q_NPA : -1.007

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	7	GLU	-1	-0.891	-0.942	3.769	23.670	25.817	0.034	-1.055	-1.126	0.005
4	A	8	TYR	0	-0.025	-0.002	5.401	-0.825	-0.825	0.000	0.000	0.000	0.000
5	A	9	LEU	0	-0.053	-0.029	9.588	-1.445	-1.445	0.000	0.000	0.000	0.000
6	A	10	VAL	0	0.009	0.008	12.622	-2.013	-2.013	0.000	0.000	0.000	0.000
7	A	11	PRO	0	0.044	0.031	10.912	2.233	2.233	0.000	0.000	0.000	0.000
8	A	12	PRO	0	0.019	-0.006	8.148	-1.219	-1.219	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.871	-0.942	11.203	19.145	19.145	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.844	-0.919	14.395	15.853	15.853	0.000	0.000	0.000	0.000
11	A	15	TYR	0	-0.048	-0.066	12.188	-1.679	-1.679	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.049	-0.029	12.620	-0.972	-0.972	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.003	-0.004	16.381	-0.917	-0.917	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.021	-0.011	18.929	-0.827	-0.827	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.006	-0.001	19.368	-0.576	-0.576	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.012	-0.006	16.162	-0.360	-0.360	0.000	0.000	0.000	0.000
17	A	21	HIS	0	0.050	0.032	15.647	0.136	0.136	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.087	-0.031	17.646	-0.189	-0.189	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.058	0.038	21.144	-0.320	-0.320	0.000	0.000	0.000	0.000
20	A	24	THR	0	0.013	-0.008	23.004	-0.615	-0.615	0.000	0.000	0.000	0.000
21	A	25	GLN	0	0.000	-0.024	25.754	0.308	0.308	0.000	0.000	0.000	0.000
22	A	26	ILE	0	-0.004	0.006	27.797	-0.118	-0.118	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.923	0.987	21.276	-13.877	-13.877	0.000	0.000	0.000	0.000
24	A	28	THR	0	0.003	-0.002	25.861	-0.235	-0.235	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.005	-0.008	25.084	0.450	0.450	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.814	-0.888	24.177	12.567	12.567	0.000	0.000	0.000	0.000
27	A	31	MET	0	0.025	0.012	20.715	0.979	0.979	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.930	0.974	20.226	-13.955	-13.955	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.867	0.941	17.216	-15.235	-15.235	0.000	0.000	0.000	0.000
30	A	34	PHE	0	0.025	0.000	15.492	1.345	1.345	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.041	-0.005	16.892	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	36	PHE	0	0.014	0.025	11.719	-0.454	-0.454	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.929	0.971	15.570	-15.133	-15.133	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.020	-0.004	18.248	-0.216	-0.216	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.841	0.900	20.468	-12.602	-12.602	0.000	0.000	0.000	0.000
36	A	40	GLN	0	0.028	0.006	22.550	-0.558	-0.558	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.799	-0.870	24.994	11.670	11.670	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.036	0.027	26.306	-0.279	-0.279	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.057	-0.014	24.311	0.081	0.081	0.000	0.000	0.000	0.000
40	A	44	TYR	0	0.000	-0.017	21.794	0.715	0.715	0.000	0.000	0.000	0.000
41	A	45	VAL	0	-0.028	-0.009	15.890	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.025	-0.021	17.321	0.646	0.646	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.842	-0.928	11.087	28.442	28.442	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.064	0.024	11.059	0.138	0.138	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.824	0.929	3.157	-63.773	-61.961	0.031	-1.028	-0.815	0.009
46	A	50	LYS	1	0.865	0.920	9.647	-29.174	-29.174	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.004	0.010	12.293	-0.896	-0.896	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.696	-0.795	10.441	27.443	27.443	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.798	-0.895	8.122	35.942	35.942	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.858	0.914	11.796	-19.836	-19.836	0.000	0.000	0.000	0.000
51	A	55	ILE	0	0.020	0.016	15.284	-1.334	-1.334	0.000	0.000	0.000	0.000
52	A	56	ARG	1	0.837	0.902	9.425	-31.655	-31.655	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.040	-0.019	14.705	-1.040	-1.040	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.015	0.001	17.037	-1.027	-1.027	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.031	0.019	18.860	-0.882	-0.882	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.963	0.982	18.772	-16.579	-16.579	0.000	0.000	0.000	0.000
57	A	61	PHE	0	-0.038	-0.013	20.614	-0.568	-0.568	0.000	0.000	0.000	0.000
58	A	62	LEU	0	0.040	0.009	22.757	-0.605	-0.605	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.066	-0.045	23.497	-0.486	-0.486	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.892	0.946	24.212	-12.802	-12.802	0.000	0.000	0.000	0.000
61	A	65	TYR	0	-0.006	0.017	27.236	-0.129	-0.129	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.846	-0.908	30.441	8.844	8.844	0.000	0.000	0.000	0.000
63	A	67	PRO	0	-0.005	-0.017	32.252	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.026	0.007	33.310	0.178	0.178	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.806	0.902	34.099	-8.840	-8.840	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.016	-0.004	28.636	0.226	0.226	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.005	0.013	32.193	-0.224	-0.224	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.042	-0.018	28.575	0.285	0.285	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.034	-0.021	31.698	-0.409	-0.409	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.010	-0.007	31.888	0.391	0.391	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.027	0.022	33.681	-0.253	-0.253	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.791	0.889	29.459	-10.929	-10.929	0.000	0.000	0.000	0.000
73	A	77	GLN	0	0.058	0.022	33.729	0.036	0.036	0.000	0.000	0.000	0.000
74	A	78	TYR	0	-0.029	-0.027	30.608	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	79	ALA	0	0.020	0.016	30.124	0.252	0.252	0.000	0.000	0.000	0.000
76	A	80	HIS	0	-0.014	-0.010	31.063	0.030	0.030	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.802	0.899	32.048	-9.639	-9.639	0.000	0.000	0.000	0.000
78	A	82	PRO	0	0.004	0.008	27.619	0.042	0.042	0.000	0.000	0.000	0.000
79	A	83	VAL	0	0.036	0.023	29.549	0.218	0.218	0.000	0.000	0.000	0.000
80	A	84	GLN	0	0.010	0.019	31.030	0.186	0.186	0.000	0.000	0.000	0.000
81	A	85	MET	0	-0.018	-0.012	30.383	-0.115	-0.115	0.000	0.000	0.000	0.000
82	A	86	PHE	0	0.016	-0.005	24.842	0.209	0.209	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.000	-0.009	29.161	0.064	0.064	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.867	0.947	32.301	-9.486	-9.486	0.000	0.000	0.000	0.000
85	A	89	VAL	0	-0.032	-0.002	27.468	-0.116	-0.116	0.000	0.000	0.000	0.000
86	A	90	VAL	0	-0.015	-0.005	27.130	0.035	0.035	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.034	0.016	30.045	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.034	-0.007	31.266	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.757	-0.869	33.303	8.310	8.310	0.000	0.000	0.000	0.000
90	A	94	TYR	0	-0.071	-0.046	34.163	0.327	0.327	0.000	0.000	0.000	0.000
91	A	95	ILE	0	0.019	0.020	35.810	-0.295	-0.295	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.013	-0.010	35.124	0.292	0.292	0.000	0.000	0.000	0.000
93	A	97	GLY	0	-0.005	0.009	37.643	-0.270	-0.270	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.907	0.936	39.174	-7.037	-7.037	0.000	0.000	0.000	0.000
95	A	99	PHE	0	0.087	0.043	37.607	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.041	-0.006	40.732	-0.100	-0.100	0.000	0.000	0.000	0.000
97	A	101	PRO	0	-0.061	-0.033	43.463	0.068	0.068	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.026	0.015	43.678	-0.215	-0.215	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.042	-0.044	40.408	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	104	LEU	0	0.000	-0.006	37.016	0.077	0.077	0.000	0.000	0.000	0.000
101	A	105	THR	0	-0.038	-0.039	41.499	-0.057	-0.057	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.011	-0.006	44.210	-0.220	-0.220	0.000	0.000	0.000	0.000
103	A	107	PRO	0	0.046	0.019	47.155	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	108	MET	0	-0.057	-0.018	48.582	-0.147	-0.147	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.075	-0.014	45.792	-0.119	-0.119	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.050	-0.051	48.601	0.052	0.052	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.827	-0.913	44.515	6.898	6.898	0.000	0.000	0.000	0.000
108	A	112	TYR	0	-0.084	-0.052	43.776	0.244	0.244	0.000	0.000	0.000	0.000
109	A	113	ARG	1	0.767	0.864	39.294	-7.984	-7.984	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.855	-0.902	40.039	7.547	7.547	0.000	0.000	0.000	0.000
111	A	115	PRO	0	-0.046	-0.010	34.563	0.070	0.070	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.834	-0.920	33.470	9.173	9.173	0.000	0.000	0.000	0.000
113	A	117	VAL	0	-0.064	-0.030	27.641	0.391	0.391	0.000	0.000	0.000	0.000
114	A	118	VAL	0	0.038	0.026	30.716	-0.216	-0.216	0.000	0.000	0.000	0.000
115	A	119	PHE	0	-0.043	-0.031	24.222	0.573	0.573	0.000	0.000	0.000	0.000
116	A	120	VAL	0	0.000	0.011	28.780	-0.259	-0.259	0.000	0.000	0.000	0.000
117	A	121	ASN	0	0.003	-0.008	27.776	0.336	0.336	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.779	-0.892	28.232	11.111	11.111	0.000	0.000	0.000	0.000
119	A	123	PRO	0	0.049	0.031	27.620	-0.394	-0.394	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.025	-0.008	30.685	-0.297	-0.297	0.000	0.000	0.000	0.000
121	A	125	ILE	0	-0.080	-0.043	33.112	-0.361	-0.361	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.729	-0.872	32.207	9.594	9.594	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.968	0.979	34.759	-8.537	-8.537	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.053	-0.016	35.656	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.042	0.020	34.992	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	130	VAL	0	-0.015	-0.001	31.838	0.072	0.072	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.006	-0.014	34.263	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.724	-0.842	37.422	7.679	7.679	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.011	0.015	33.834	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.029	-0.042	34.441	0.042	0.042	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.080	-0.038	35.880	-0.089	-0.089	0.000	0.000	0.000	0.000
132	A	136	VAL	0	-0.019	-0.001	38.279	-0.213	-0.213	0.000	0.000	0.000	0.000
133	A	137	GLY	0	-0.024	0.001	35.317	0.008	0.008	0.000	0.000	0.000	0.000
134	A	138	ILE	0	-0.037	-0.011	32.939	0.240	0.240	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.014	-0.008	28.265	0.144	0.144	0.000	0.000	0.000	0.000
136	A	140	VAL	0	0.020	0.007	28.589	-0.073	-0.073	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.008	-0.012	23.322	0.567	0.567	0.000	0.000	0.000	0.000
138	A	142	ALA	0	0.023	0.002	24.481	-0.559	-0.559	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.031	0.010	22.448	0.749	0.749	0.000	0.000	0.000	0.000
140	A	144	CYS	0	-0.088	-0.041	22.628	-0.727	-0.727	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.655	-0.824	22.350	13.538	13.538	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.046	-0.057	22.791	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	147	ASN	0	0.014	0.005	24.126	0.008	0.008	0.000	0.000	0.000	0.000
144	A	148	ASN	0	-0.018	-0.011	25.982	-0.217	-0.217	0.000	0.000	0.000	0.000
145	A	149	SER	0	-0.002	0.007	26.385	0.394	0.394	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.075	-0.083	24.634	0.162	0.162	0.000	0.000	0.000	0.000
147	A	151	ALA	0	-0.043	-0.017	26.707	0.070	0.070	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.809	-0.876	30.233	9.631	9.631	0.000	0.000	0.000	0.000
149	A	153	VAL	0	-0.043	-0.033	24.960	0.004	0.004	0.000	0.000	0.000	0.000
150	A	154	ASP	-1	-0.811	-0.883	25.547	12.028	12.028	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.082	-0.043	19.348	0.885	0.885	0.000	0.000	0.000	0.000
152	A	156	VAL	0	0.012	-0.005	20.189	-0.084	-0.084	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.024	0.022	18.601	1.153	1.153	0.000	0.000	0.000	0.000
154	A	158	PRO	0	-0.048	-0.017	16.367	-0.741	-0.741	0.000	0.000	0.000	0.000
155	A	159	THR	0	0.028	-0.016	18.083	1.126	1.126	0.000	0.000	0.000	0.000
156	A	160	ASN	0	-0.021	0.006	20.357	-1.184	-1.184	0.000	0.000	0.000	0.000
157	A	161	ASN	0	-0.001	0.005	22.747	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	162	LYS	1	0.791	0.864	25.723	-12.003	-12.003	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.001	0.000	25.631	-0.406	-0.406	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.828	0.902	26.079	-10.042	-10.042	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.850	0.909	22.853	-12.330	-12.330	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.003	0.010	21.608	0.402	0.402	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.011	-0.006	22.335	0.402	0.402	0.000	0.000	0.000	0.000
164	A	168	ALA	0	0.007	0.015	24.681	0.174	0.174	0.000	0.000	0.000	0.000
165	A	169	ILE	0	0.012	0.005	17.930	0.085	0.085	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.022	0.014	19.289	0.540	0.540	0.000	0.000	0.000	0.000
167	A	171	TYR	0	0.026	0.005	21.240	0.174	0.174	0.000	0.000	0.000	0.000
168	A	172	TRP	0	-0.025	-0.021	18.969	0.346	0.346	0.000	0.000	0.000	0.000
169	A	173	LEU	0	-0.010	-0.005	16.632	0.048	0.048	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.031	-0.012	19.906	0.230	0.230	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.013	0.006	21.613	-0.126	-0.126	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.787	0.895	16.094	-17.924	-17.924	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.765	-0.881	17.271	18.653	18.653	0.000	0.000	0.000	0.000
174	A	178	ILE	0	0.002	0.006	20.600	-0.069	-0.069	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.011	0.000	23.689	-0.318	-0.318	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.854	0.911	16.423	-18.906	-18.906	0.000	0.000	0.000	0.000
177	A	181	ILE	0	-0.076	-0.038	19.457	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.808	0.894	23.045	-11.404	-11.404	0.000	0.000	0.000	0.000
179	A	183	GLY	0	-0.019	0.008	25.616	-0.416	-0.416	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.070	-0.027	27.148	-0.418	-0.418	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.852	-0.933	27.573	11.090	11.090	0.000	0.000	0.000	0.000
182	A	186	PHE	0	-0.035	-0.033	24.267	0.008	0.008	0.000	0.000	0.000	0.000
183	A	187	THR	0	-0.010	-0.010	26.285	0.319	0.319	0.000	0.000	0.000	0.000
184	A	188	TYR	0	-0.034	0.015	27.614	-0.355	-0.355	0.000	0.000	0.000	0.000
185	A	189	SER	0	0.016	-0.007	25.375	0.564	0.564	0.000	0.000	0.000	0.000
186	A	190	ILE	0	0.022	-0.005	20.550	-0.084	-0.084	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.791	-0.894	25.123	11.724	11.724	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.819	-0.873	28.460	10.059	10.059	0.000	0.000	0.000	0.000
189	A	193	PHE	0	0.023	0.007	26.753	-0.257	-0.257	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.793	-0.896	27.085	11.176	11.176	0.000	0.000	0.000	0.000
191	A	195	ALA	0	-0.015	0.000	29.398	-0.369	-0.369	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.813	-0.880	32.476	8.826	8.826	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.013	-0.013	33.269	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.906	-0.954	37.105	7.098	7.098	0.000	0.000	0.000	0.000
195	A	199	GLY	0	-0.011	-0.006	39.694	0.093	0.093	0.000	0.000	0.000	0.000
196	A	200	GLY	0	-0.023	-0.001	36.894	0.036	0.036	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.016	-0.013	33.879	-0.185	-0.185	0.000	0.000	0.000	0.000
198	A	202	HIS	1	0.876	0.932	36.567	-8.123	-8.123	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)