FMO DATABASE

FMODB ID: QVVNY

Calculation Name: 4HA7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HA7

Chain ID: A

ChEMBL ID:

UniProt ID: P33312

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2766828.67617
FMO2-HF: Nuclear repulsion	2678683.593722
FMO2-HF: Total energy	-88145.082448
FMO2-MP2: Total energy	-88403.043237

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:8:GLU)

Summations of interaction energy for fragment #1(A:8: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.
-92.425	-84.542	4.673	-5.179	-7.378	0.027

Interaction energy analysis for fragmet #1(A:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.933 / q_NPA : -0.971

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	10	LEU	0	0.006	-0.002	2.012	-15.114	-9.986	4.464	-4.386	-5.206	0.022
4	A	11	PRO	0	0.037	-0.001	2.812	-8.567	-6.953	0.205	-0.578	-1.241	0.004
5	A	12	GLN	0	-0.042	-0.022	5.944	-4.543	-4.543	0.000	0.000	0.000	0.000
6	A	13	PHE	0	-0.009	-0.012	6.461	-2.406	-2.406	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.032	-0.003	6.329	-2.879	-2.879	0.000	0.000	0.000	0.000
8	A	15	GLN	0	0.027	0.030	9.592	-2.365	-2.365	0.000	0.000	0.000	0.000
9	A	16	ASN	0	-0.023	-0.018	11.643	-2.358	-2.358	0.000	0.000	0.000	0.000
10	A	17	TYR	0	-0.056	-0.035	12.388	-2.096	-2.096	0.000	0.000	0.000	0.000
11	A	18	LEU	0	0.025	0.034	10.480	-0.686	-0.686	0.000	0.000	0.000	0.000
12	A	19	PRO	0	0.029	-0.002	14.673	-0.830	-0.830	0.000	0.000	0.000	0.000
13	A	20	ASN	0	-0.045	-0.021	17.365	-1.412	-1.412	0.000	0.000	0.000	0.000
14	A	21	ALA	0	0.022	0.032	16.323	-0.240	-0.240	0.000	0.000	0.000	0.000
15	A	22	GLY	0	-0.041	-0.025	18.401	-0.532	-0.532	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.103	-0.059	20.269	-0.981	-0.981	0.000	0.000	0.000	0.000
17	A	24	THR	0	0.003	-0.024	23.480	0.219	0.219	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.911	-0.913	26.903	9.928	9.928	0.000	0.000	0.000	0.000
19	A	26	ASN	0	-0.006	-0.006	28.192	0.423	0.423	0.000	0.000	0.000	0.000
20	A	27	THR	0	-0.011	-0.006	27.805	-0.245	-0.245	0.000	0.000	0.000	0.000
21	A	28	ILE	0	0.058	0.027	30.667	0.127	0.127	0.000	0.000	0.000	0.000
22	A	29	VAL	0	0.006	0.010	27.486	0.023	0.023	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.032	0.005	24.786	0.133	0.133	0.000	0.000	0.000	0.000
24	A	31	PHE	0	0.032	0.012	18.435	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	32	VAL	0	-0.009	-0.002	21.576	0.494	0.494	0.000	0.000	0.000	0.000
26	A	33	THR	0	-0.024	-0.036	16.427	0.271	0.271	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.006	-0.001	18.707	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.066	-0.046	14.118	1.140	1.140	0.000	0.000	0.000	0.000
29	A	36	TYR	0	0.034	-0.003	15.703	-0.853	-0.853	0.000	0.000	0.000	0.000
30	A	37	ALA	0	0.001	0.003	14.077	1.347	1.347	0.000	0.000	0.000	0.000
31	A	38	GLN	0	-0.033	-0.010	15.841	-1.414	-1.414	0.000	0.000	0.000	0.000
32	A	39	SER	0	-0.034	-0.039	17.188	1.142	1.142	0.000	0.000	0.000	0.000
33	A	40	LEU	0	0.042	0.015	18.444	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	41	ASP	-1	-0.784	-0.858	21.034	12.984	12.984	0.000	0.000	0.000	0.000
35	A	42	ALA	0	0.010	0.012	22.208	-0.547	-0.547	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.778	0.888	23.018	-12.299	-12.299	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.016	0.002	20.118	0.855	0.855	0.000	0.000	0.000	0.000
38	A	45	SER	0	-0.102	-0.049	22.118	-0.120	-0.120	0.000	0.000	0.000	0.000
39	A	46	ARG	1	0.976	0.986	21.676	-14.269	-14.269	0.000	0.000	0.000	0.000
40	A	47	GLY	0	0.028	0.035	25.134	-0.504	-0.504	0.000	0.000	0.000	0.000
41	A	57	PRO	0	0.023	-0.008	8.289	-1.319	-1.319	0.000	0.000	0.000	0.000
42	A	58	GLU	-1	-0.816	-0.907	4.345	42.081	42.355	-0.001	-0.034	-0.240	0.000
43	A	59	THR	0	0.037	-0.004	5.540	2.546	2.577	-0.001	0.000	-0.029	0.000
44	A	60	LYS	1	0.934	0.979	8.219	-25.751	-25.751	0.000	0.000	0.000	0.000
45	A	61	THR	0	0.019	-0.002	5.224	-6.044	-6.044	0.000	0.000	0.000	0.000
46	A	62	MET	0	0.029	0.030	5.966	-0.718	-0.718	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.016	-0.008	6.869	-4.094	-4.094	0.000	0.000	0.000	0.000
48	A	64	HIS	0	-0.008	-0.004	9.981	-2.407	-2.407	0.000	0.000	0.000	0.000
49	A	65	TYR	0	0.055	0.030	5.836	-1.490	-1.490	0.000	0.000	0.000	0.000
50	A	66	LEU	0	0.032	0.022	9.063	-2.525	-2.525	0.000	0.000	0.000	0.000
51	A	67	ARG	1	0.796	0.868	11.606	-22.038	-22.038	0.000	0.000	0.000	0.000
52	A	68	HIS	0	-0.026	0.000	12.452	-2.968	-2.968	0.000	0.000	0.000	0.000
53	A	69	HIS	0	-0.048	-0.027	11.001	-0.891	-0.891	0.000	0.000	0.000	0.000
54	A	70	HIS	0	-0.025	-0.012	14.741	-1.401	-1.401	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.747	-0.819	18.271	13.943	13.943	0.000	0.000	0.000	0.000
56	A	72	GLY	0	0.007	0.004	21.290	-0.468	-0.468	0.000	0.000	0.000	0.000
57	A	73	ILE	0	-0.060	-0.026	17.199	0.655	0.655	0.000	0.000	0.000	0.000
58	A	74	LEU	0	-0.001	0.008	20.795	-0.610	-0.610	0.000	0.000	0.000	0.000
59	A	75	VAL	0	0.006	-0.016	21.787	0.588	0.588	0.000	0.000	0.000	0.000
60	A	76	GLY	0	0.041	0.030	24.316	-0.557	-0.557	0.000	0.000	0.000	0.000
61	A	77	SER	0	-0.021	-0.025	27.460	0.201	0.201	0.000	0.000	0.000	0.000
62	A	78	GLY	0	-0.004	-0.005	30.134	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	79	THR	0	-0.010	-0.025	24.298	0.274	0.274	0.000	0.000	0.000	0.000
64	A	80	VAL	0	-0.020	-0.005	25.238	0.263	0.263	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.063	-0.037	26.982	-0.450	-0.450	0.000	0.000	0.000	0.000
66	A	82	ALA	0	-0.016	0.004	27.415	-0.209	-0.209	0.000	0.000	0.000	0.000
67	A	83	ASP	-1	-0.921	-0.948	22.742	14.665	14.665	0.000	0.000	0.000	0.000
68	A	84	ASN	0	-0.006	-0.005	24.953	-0.240	-0.240	0.000	0.000	0.000	0.000
69	A	85	PRO	0	0.019	0.008	21.047	0.333	0.333	0.000	0.000	0.000	0.000
70	A	86	GLY	0	0.014	-0.021	21.257	-0.392	-0.392	0.000	0.000	0.000	0.000
71	A	87	LEU	0	-0.036	-0.024	19.216	-0.273	-0.273	0.000	0.000	0.000	0.000
72	A	88	ASN	0	0.004	0.003	18.894	0.730	0.730	0.000	0.000	0.000	0.000
73	A	89	CYS	0	-0.036	-0.009	13.078	0.622	0.622	0.000	0.000	0.000	0.000
74	A	90	LYS	1	0.832	0.922	8.671	-34.763	-34.763	0.000	0.000	0.000	0.000
75	A	91	TRP	0	0.066	0.018	11.090	1.021	1.021	0.000	0.000	0.000	0.000
76	A	92	GLY	0	-0.001	-0.002	7.491	1.392	1.392	0.000	0.000	0.000	0.000
77	A	93	PRO	0	-0.016	-0.001	4.209	-0.738	-0.546	-0.001	-0.024	-0.167	0.000
78	A	94	ASP	-1	-0.849	-0.937	6.151	29.440	29.440	0.000	0.000	0.000	0.000
79	A	95	PRO	0	-0.057	-0.010	9.017	-2.659	-2.659	0.000	0.000	0.000	0.000
80	A	96	ALA	0	-0.028	-0.036	12.175	0.821	0.821	0.000	0.000	0.000	0.000
81	A	97	ALA	0	0.043	0.020	15.229	-0.850	-0.850	0.000	0.000	0.000	0.000
82	A	98	ASN	0	-0.021	-0.008	18.545	-0.978	-0.978	0.000	0.000	0.000	0.000
83	A	99	SER	0	0.020	0.017	18.032	0.455	0.455	0.000	0.000	0.000	0.000
84	A	100	PRO	0	0.062	0.059	17.183	-0.784	-0.784	0.000	0.000	0.000	0.000
85	A	101	ARG	1	0.770	0.839	20.027	-11.101	-11.101	0.000	0.000	0.000	0.000
86	A	102	PRO	0	-0.009	-0.012	23.078	0.186	0.186	0.000	0.000	0.000	0.000
87	A	103	ILE	0	0.012	0.017	24.177	-0.580	-0.580	0.000	0.000	0.000	0.000
88	A	104	ILE	0	0.009	-0.001	25.793	0.364	0.364	0.000	0.000	0.000	0.000
89	A	105	ILE	0	0.006	0.006	27.921	-0.443	-0.443	0.000	0.000	0.000	0.000
90	A	106	ASP	-1	-0.763	-0.873	30.403	9.339	9.339	0.000	0.000	0.000	0.000
91	A	107	THR	0	0.031	0.020	33.546	-0.219	-0.219	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.877	0.939	36.329	-8.519	-8.519	0.000	0.000	0.000	0.000
93	A	109	GLN	0	0.011	0.018	37.178	-0.226	-0.226	0.000	0.000	0.000	0.000
94	A	110	LYS	1	0.917	0.959	35.530	-9.169	-9.169	0.000	0.000	0.000	0.000
95	A	111	TRP	0	-0.043	-0.029	28.557	0.013	0.013	0.000	0.000	0.000	0.000
96	A	112	ARG	1	0.819	0.897	33.559	-8.943	-8.943	0.000	0.000	0.000	0.000
97	A	113	PHE	0	0.028	0.014	28.710	0.399	0.399	0.000	0.000	0.000	0.000
98	A	114	ASP	-1	-0.865	-0.913	32.154	9.113	9.113	0.000	0.000	0.000	0.000
99	A	115	GLY	0	0.018	0.011	33.691	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	116	SER	0	-0.084	-0.050	28.821	0.430	0.430	0.000	0.000	0.000	0.000
101	A	117	LYS	1	0.951	0.956	22.039	-14.451	-14.451	0.000	0.000	0.000	0.000
102	A	118	MET	0	0.009	0.011	24.116	0.141	0.141	0.000	0.000	0.000	0.000
103	A	119	GLN	0	-0.008	-0.004	26.197	0.166	0.166	0.000	0.000	0.000	0.000
104	A	120	GLU	-1	-0.814	-0.900	26.740	12.143	12.143	0.000	0.000	0.000	0.000
105	A	121	LEU	0	-0.037	-0.015	21.954	0.120	0.120	0.000	0.000	0.000	0.000
106	A	122	PHE	0	-0.009	0.004	25.658	0.062	0.062	0.000	0.000	0.000	0.000
107	A	123	ILE	0	0.032	0.024	27.548	-0.118	-0.118	0.000	0.000	0.000	0.000
108	A	124	LYS	1	0.746	0.865	25.338	-12.764	-12.764	0.000	0.000	0.000	0.000
109	A	125	ARG	1	0.896	0.951	26.544	-10.220	-10.220	0.000	0.000	0.000	0.000
110	A	126	GLN	0	0.020	0.012	22.064	0.461	0.461	0.000	0.000	0.000	0.000
111	A	127	GLY	0	-0.007	-0.010	21.460	0.948	0.948	0.000	0.000	0.000	0.000
112	A	128	LYS	1	0.827	0.911	21.987	-14.459	-14.459	0.000	0.000	0.000	0.000
113	A	129	PRO	0	0.025	0.031	25.708	0.246	0.246	0.000	0.000	0.000	0.000
114	A	130	PRO	0	0.024	0.004	27.499	0.192	0.192	0.000	0.000	0.000	0.000
115	A	131	ILE	0	0.024	0.028	27.949	-0.342	-0.342	0.000	0.000	0.000	0.000
116	A	132	VAL	0	-0.025	-0.021	29.535	0.330	0.330	0.000	0.000	0.000	0.000
117	A	133	VAL	0	0.009	0.005	29.885	-0.300	-0.300	0.000	0.000	0.000	0.000
118	A	134	VAL	0	-0.038	-0.020	32.726	0.005	0.005	0.000	0.000	0.000	0.000
119	A	135	THR	0	0.016	-0.003	36.244	0.121	0.121	0.000	0.000	0.000	0.000
120	A	136	SER	0	-0.027	-0.019	38.912	-0.166	-0.166	0.000	0.000	0.000	0.000
121	A	137	GLU	-1	-0.772	-0.888	40.699	7.672	7.672	0.000	0.000	0.000	0.000
122	A	138	PRO	0	-0.018	0.003	38.726	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	139	ILE	0	-0.002	0.007	41.084	-0.146	-0.146	0.000	0.000	0.000	0.000
124	A	140	ILE	0	-0.033	-0.014	40.102	-0.157	-0.157	0.000	0.000	0.000	0.000
125	A	141	LYS	1	0.827	0.904	39.213	-7.355	-7.355	0.000	0.000	0.000	0.000
126	A	142	GLU	-1	-0.769	-0.876	35.760	9.025	9.025	0.000	0.000	0.000	0.000
127	A	143	GLN	0	0.023	-0.008	37.112	0.150	0.150	0.000	0.000	0.000	0.000
128	A	144	HIS	0	-0.005	-0.022	33.231	0.332	0.332	0.000	0.000	0.000	0.000
129	A	145	VAL	0	-0.051	0.001	32.527	0.360	0.360	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.787	-0.856	32.130	9.329	9.329	0.000	0.000	0.000	0.000
131	A	147	TYR	0	-0.001	-0.018	33.376	0.169	0.169	0.000	0.000	0.000	0.000
132	A	148	ALA	0	0.046	0.038	32.733	-0.176	-0.176	0.000	0.000	0.000	0.000
133	A	149	ILE	0	-0.010	-0.010	34.726	0.086	0.086	0.000	0.000	0.000	0.000
134	A	150	CYS	0	-0.031	0.010	34.693	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	151	PRO	0	0.037	0.007	36.833	-0.116	-0.116	0.000	0.000	0.000	0.000
136	A	152	ILE	0	-0.003	-0.002	37.674	0.287	0.287	0.000	0.000	0.000	0.000
137	A	153	ASN	0	0.002	-0.012	37.702	-0.297	-0.297	0.000	0.000	0.000	0.000
138	A	154	ASP	-1	-0.884	-0.956	39.696	7.348	7.348	0.000	0.000	0.000	0.000
139	A	155	THR	0	-0.046	-0.012	40.799	-0.142	-0.142	0.000	0.000	0.000	0.000
140	A	156	THR	0	0.001	-0.002	36.480	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	157	LYS	1	0.875	0.942	38.521	-8.176	-8.176	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.035	-0.014	34.488	0.039	0.039	0.000	0.000	0.000	0.000
143	A	159	VAL	0	0.034	0.016	32.534	-0.167	-0.167	0.000	0.000	0.000	0.000
144	A	160	ASP	-1	-0.821	-0.897	34.396	9.215	9.215	0.000	0.000	0.000	0.000
145	A	161	TRP	0	0.002	-0.025	28.285	0.234	0.234	0.000	0.000	0.000	0.000
146	A	162	LYS	1	0.846	0.936	30.540	-9.643	-9.643	0.000	0.000	0.000	0.000
147	A	163	LYS	1	0.867	0.901	32.091	-8.663	-8.663	0.000	0.000	0.000	0.000
148	A	164	LEU	0	0.021	0.010	29.822	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	165	PHE	0	-0.013	-0.023	24.947	0.215	0.215	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.847	-0.917	29.330	9.459	9.459	0.000	0.000	0.000	0.000
151	A	167	ILE	0	0.027	0.019	31.926	0.006	0.006	0.000	0.000	0.000	0.000
152	A	168	LEU	0	-0.021	-0.019	26.488	0.036	0.036	0.000	0.000	0.000	0.000
153	A	169	LYS	1	0.790	0.907	27.218	-11.004	-11.004	0.000	0.000	0.000	0.000
154	A	170	GLU	-1	-0.902	-0.969	30.041	8.749	8.749	0.000	0.000	0.000	0.000
155	A	171	GLU	-1	-0.943	-0.965	33.502	8.542	8.542	0.000	0.000	0.000	0.000
156	A	172	PHE	0	-0.033	-0.029	30.213	0.040	0.040	0.000	0.000	0.000	0.000
157	A	173	ASN	0	-0.054	-0.015	28.715	0.316	0.316	0.000	0.000	0.000	0.000
158	A	174	ILE	0	-0.025	-0.013	24.029	0.497	0.497	0.000	0.000	0.000	0.000
159	A	175	ARG	1	0.861	0.883	21.715	-13.626	-13.626	0.000	0.000	0.000	0.000
160	A	176	SER	0	-0.002	0.000	19.540	-0.125	-0.125	0.000	0.000	0.000	0.000
161	A	177	VAL	0	-0.044	-0.025	20.999	0.011	0.011	0.000	0.000	0.000	0.000
162	A	178	MET	0	0.004	0.040	13.664	0.200	0.200	0.000	0.000	0.000	0.000
163	A	179	VAL	0	-0.019	-0.021	18.630	-0.746	-0.746	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.716	-0.837	15.863	19.982	19.982	0.000	0.000	0.000	0.000
165	A	181	GLY	0	-0.036	-0.010	19.278	-0.150	-0.150	0.000	0.000	0.000	0.000
166	A	182	GLY	0	0.061	0.007	22.560	-0.747	-0.747	0.000	0.000	0.000	0.000
167	A	183	ALA	0	0.038	0.032	24.801	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	184	ASN	0	-0.005	-0.008	25.954	-0.193	-0.193	0.000	0.000	0.000	0.000
169	A	185	VAL	0	0.016	0.021	25.179	-0.332	-0.332	0.000	0.000	0.000	0.000
170	A	186	ILE	0	0.017	0.007	20.991	-0.111	-0.111	0.000	0.000	0.000	0.000
171	A	187	ASN	0	0.013	-0.011	24.469	0.280	0.280	0.000	0.000	0.000	0.000
172	A	188	GLN	0	-0.003	0.013	27.535	-0.564	-0.564	0.000	0.000	0.000	0.000
173	A	189	LEU	0	0.012	-0.005	24.299	-0.186	-0.186	0.000	0.000	0.000	0.000
174	A	190	LEU	0	0.014	0.003	22.480	0.085	0.085	0.000	0.000	0.000	0.000
175	A	191	LEU	0	-0.025	-0.008	26.101	-0.104	-0.104	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.804	0.875	28.016	-10.311	-10.311	0.000	0.000	0.000	0.000
177	A	193	SER	0	0.079	0.027	26.878	0.294	0.294	0.000	0.000	0.000	0.000
178	A	194	ASP	-1	-0.830	-0.860	27.967	10.171	10.171	0.000	0.000	0.000	0.000
179	A	195	ILE	0	-0.068	-0.037	25.868	-0.201	-0.201	0.000	0.000	0.000	0.000
180	A	196	VAL	0	-0.005	-0.001	21.538	0.360	0.360	0.000	0.000	0.000	0.000
181	A	197	ASN	0	0.000	0.020	21.231	-0.130	-0.130	0.000	0.000	0.000	0.000
182	A	198	SER	0	-0.035	-0.042	16.586	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	199	LEU	0	-0.024	-0.005	18.083	-0.347	-0.347	0.000	0.000	0.000	0.000
184	A	200	ILE	0	0.011	0.003	11.536	0.425	0.425	0.000	0.000	0.000	0.000
185	A	201	ILE	0	-0.001	0.015	14.535	0.002	0.002	0.000	0.000	0.000	0.000
186	A	202	THR	0	0.019	0.009	11.370	2.182	2.182	0.000	0.000	0.000	0.000
187	A	203	ILE	0	-0.019	-0.019	13.272	-1.895	-1.895	0.000	0.000	0.000	0.000
188	A	204	GLY	0	0.059	0.043	13.785	1.474	1.474	0.000	0.000	0.000	0.000
189	A	205	SER	0	-0.052	-0.054	14.571	-1.817	-1.817	0.000	0.000	0.000	0.000
190	A	206	THR	0	-0.035	-0.026	16.780	-0.961	-0.961	0.000	0.000	0.000	0.000
191	A	207	PHE	0	0.018	-0.001	19.622	0.026	0.026	0.000	0.000	0.000	0.000
192	A	208	LEU	0	-0.051	-0.034	20.688	0.035	0.035	0.000	0.000	0.000	0.000
193	A	209	GLY	0	0.019	0.020	24.422	-0.408	-0.408	0.000	0.000	0.000	0.000
194	A	210	SER	0	0.015	-0.018	28.069	0.134	0.134	0.000	0.000	0.000	0.000
195	A	211	SER	0	0.000	0.002	30.187	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	212	GLY	0	-0.009	0.013	27.250	-0.102	-0.102	0.000	0.000	0.000	0.000
197	A	213	THR	0	-0.027	-0.037	26.361	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	214	GLU	-1	-0.822	-0.899	25.625	11.694	11.694	0.000	0.000	0.000	0.000
199	A	215	VAL	0	-0.046	-0.022	21.464	-0.273	-0.273	0.000	0.000	0.000	0.000
200	A	216	SER	0	0.052	0.028	24.649	0.365	0.365	0.000	0.000	0.000	0.000
201	A	217	PRO	0	-0.034	0.002	26.403	-0.253	-0.253	0.000	0.000	0.000	0.000
202	A	218	PRO	0	-0.019	-0.018	29.094	-0.190	-0.190	0.000	0.000	0.000	0.000
203	A	219	GLN	0	-0.016	-0.006	31.772	-0.348	-0.348	0.000	0.000	0.000	0.000
204	A	220	THR	0	0.011	0.000	30.794	0.256	0.256	0.000	0.000	0.000	0.000
205	A	221	VAL	0	0.010	0.011	25.951	-0.186	-0.186	0.000	0.000	0.000	0.000
206	A	222	ASN	0	-0.008	0.007	26.694	0.466	0.466	0.000	0.000	0.000	0.000
207	A	223	LEU	0	0.024	0.006	20.172	0.119	0.119	0.000	0.000	0.000	0.000
208	A	224	LYS	1	0.853	0.908	22.611	-13.268	-13.268	0.000	0.000	0.000	0.000
209	A	225	ASP	-1	-0.805	-0.889	19.679	14.246	14.246	0.000	0.000	0.000	0.000
210	A	226	MET	0	-0.014	0.015	17.638	0.689	0.689	0.000	0.000	0.000	0.000
211	A	227	SER	0	-0.014	0.000	13.205	0.232	0.232	0.000	0.000	0.000	0.000
212	A	228	TRP	0	-0.001	-0.017	12.452	0.294	0.294	0.000	0.000	0.000	0.000
213	A	229	TRP	0	0.006	0.006	3.748	-1.596	-0.952	0.007	-0.157	-0.495	0.001
214	A	230	LYS	1	0.885	0.925	8.132	-31.315	-31.315	0.000	0.000	0.000	0.000
215	A	231	GLY	0	0.050	0.060	6.653	2.359	2.359	0.000	0.000	0.000	0.000
216	A	232	ILE	0	-0.071	-0.039	7.448	-4.026	-4.026	0.000	0.000	0.000	0.000
217	A	233	THR	0	-0.008	-0.016	9.996	-2.233	-2.233	0.000	0.000	0.000	0.000
218	A	234	ASP	-1	-0.814	-0.861	9.131	26.225	26.225	0.000	0.000	0.000	0.000
219	A	235	VAL	0	-0.031	-0.015	10.142	2.082	2.082	0.000	0.000	0.000	0.000
220	A	236	VAL	0	-0.007	-0.013	8.654	-0.449	-0.449	0.000	0.000	0.000	0.000
221	A	237	LEU	0	-0.014	0.012	11.461	-0.187	-0.187	0.000	0.000	0.000	0.000
222	A	238	CYS	0	0.003	0.009	10.655	0.527	0.527	0.000	0.000	0.000	0.000
223	A	239	ALA	0	0.042	0.026	14.050	-0.640	-0.640	0.000	0.000	0.000	0.000
224	A	240	ARG	1	0.874	0.928	17.714	-15.702	-15.702	0.000	0.000	0.000	0.000
225	A	241	LEU	0	0.039	0.027	20.986	-0.154	-0.154	0.000	0.000	0.000	0.000
226	A	242	ALA	0	-0.043	-0.019	24.405	-0.282	-0.282	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLU)