FMO DATABASE

FMODB ID: JQN89

Calculation Name: 1UAI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UAI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RB42

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	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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2681631.01912
FMO2-HF: Nuclear repulsion	2596287.840068
FMO2-HF: Total energy	-85343.179052
FMO2-MP2: Total energy	-85592.747274

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:2:GLU)

Summations of interaction energy for fragment #1(A:2: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.
44.797	22.89	33.409	6.452	-17.953	0.025

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.963 / q_NPA : -0.921

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	4	CYS	0	-0.044	-0.028	1.861	-26.751	-44.396	11.711	12.997	-7.062	0.064
4	A	5	ASP	-1	-0.850	-0.907	2.153	59.199	59.328	8.017	-2.595	-5.551	-0.025
5	A	6	TYR	0	-0.009	-0.022	4.192	-9.641	-9.327	0.000	-0.039	-0.275	0.000
6	A	7	PRO	0	-0.034	-0.025	6.223	2.114	2.114	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.012	0.008	8.084	-0.462	-0.462	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.044	0.027	1.698	6.555	1.850	13.681	-3.911	-5.065	-0.014
9	A	10	GLN	0	-0.090	-0.054	5.452	-4.119	-4.119	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.078	-0.043	8.122	-3.153	-3.153	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.818	-0.885	10.156	20.111	20.111	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.074	-0.058	11.520	-1.534	-1.534	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.023	0.015	13.425	-0.557	-0.557	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.846	-0.930	14.910	13.472	13.472	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.053	-0.034	16.204	-0.929	-0.929	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.925	0.973	17.739	-11.966	-11.966	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.024	-0.012	16.291	-0.167	-0.167	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.036	-0.027	19.030	-0.298	-0.298	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.033	-0.023	17.390	0.393	0.393	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.005	0.002	20.652	-0.646	-0.646	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.030	0.023	19.808	-0.418	-0.418	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.033	0.016	23.966	0.074	0.074	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.013	0.004	25.835	-0.147	-0.147	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.020	-0.014	29.421	0.070	0.070	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.043	0.028	32.081	-0.135	-0.135	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.946	0.978	28.271	-10.675	-10.675	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.022	-0.003	25.745	0.260	0.260	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.012	-0.016	22.121	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.827	-0.898	21.445	12.496	12.496	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.047	-0.010	15.847	-0.162	-0.162	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.897	-0.960	18.446	12.993	12.993	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.022	0.026	12.695	1.025	1.025	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.066	0.015	14.858	-0.715	-0.715	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.002	-0.011	13.588	1.192	1.192	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.068	-0.047	13.144	1.232	1.232	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.912	-0.954	9.012	27.224	27.224	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.062	-0.018	7.473	2.420	2.420	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.015	0.006	9.369	-0.858	-0.858	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.023	-0.012	9.497	1.370	1.370	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.071	-0.026	11.627	-1.360	-1.360	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.027	0.042	13.356	-0.492	-0.492	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.050	-0.041	15.079	-1.049	-1.049	0.000	0.000	0.000	0.000
43	A	44	TRP	0	0.018	-0.014	16.697	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.074	0.058	12.799	-0.605	-0.605	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.021	0.007	10.727	-1.046	-1.046	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.090	0.084	5.652	-3.158	-3.158	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.006	-0.010	9.002	0.986	0.986	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.048	0.006	9.178	2.629	2.629	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.886	0.932	9.501	-19.332	-19.332	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.007	-0.010	7.804	-0.485	-0.485	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.075	0.024	10.602	-2.181	-2.181	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.027	0.014	10.417	2.300	2.300	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.076	-0.038	12.269	-1.766	-1.766	0.000	0.000	0.000	0.000
54	A	56	PHE	0	0.033	0.013	14.693	0.391	0.391	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.838	0.911	17.518	-17.056	-17.056	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.048	0.025	20.188	0.094	0.094	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.009	0.014	23.475	-0.318	-0.318	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.001	0.006	26.216	-0.129	-0.129	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.010	-0.033	28.200	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.034	-0.002	26.903	0.041	0.041	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.019	-0.013	26.747	-0.469	-0.469	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.013	-0.011	27.749	0.188	0.188	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.039	0.005	30.271	0.020	0.020	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.023	-0.013	32.053	-0.172	-0.172	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.010	-0.004	33.894	-0.166	-0.166	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.082	-0.021	34.823	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.070	0.028	33.821	0.024	0.024	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.031	0.001	30.427	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.001	0.015	26.552	0.128	0.128	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.885	0.921	23.687	-11.473	-11.473	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.007	-0.005	18.036	0.143	0.143	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.833	-0.918	20.348	12.418	12.418	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.053	0.036	15.810	-0.097	-0.097	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.820	0.899	19.921	-11.992	-11.992	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.729	-0.861	21.487	11.928	11.928	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.038	0.001	20.591	-0.842	-0.842	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.003	-0.011	22.384	0.156	0.156	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.916	-0.960	22.957	11.432	11.432	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.043	0.025	18.611	0.051	0.051	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.023	-0.023	18.635	0.467	0.467	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.973	-0.956	19.781	13.012	13.012	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.968	-0.975	22.660	9.787	9.787	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.885	0.915	24.439	-10.090	-10.090	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.028	0.033	24.902	-0.324	-0.324	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.005	-0.013	26.790	-0.204	-0.204	0.000	0.000	0.000	0.000
86	A	88	TRP	0	-0.035	-0.022	27.148	-0.465	-0.465	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.026	0.005	31.856	-0.117	-0.117	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.055	0.030	34.229	0.190	0.190	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.038	-0.032	36.180	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.017	0.013	37.069	-0.123	-0.123	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.038	0.024	33.781	0.224	0.224	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.045	-0.031	30.600	-0.210	-0.210	0.000	0.000	0.000	0.000
93	A	95	HIS	1	0.789	0.874	28.761	-9.299	-9.299	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.003	-0.003	25.451	-0.329	-0.329	0.000	0.000	0.000	0.000
95	A	97	MET	0	0.031	0.048	22.255	0.466	0.466	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.071	-0.043	21.571	-0.436	-0.436	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.037	0.017	19.946	0.587	0.587	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.821	0.891	18.494	-15.610	-15.610	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.808	-0.915	18.664	14.997	14.997	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.001	0.004	20.117	-0.629	-0.629	0.000	0.000	0.000	0.000
101	A	103	PHE	0	0.057	0.033	21.040	0.512	0.512	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.005	-0.022	19.189	0.385	0.385	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.040	-0.018	22.484	-0.134	-0.134	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.015	-0.002	24.833	0.046	0.046	0.000	0.000	0.000	0.000
105	A	107	PRO	0	-0.014	0.008	28.144	0.034	0.034	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.848	-0.943	30.134	9.772	9.772	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.030	0.011	33.258	-0.106	-0.106	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.816	0.893	35.003	-9.298	-9.298	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.025	0.027	31.991	0.268	0.268	0.000	0.000	0.000	0.000
110	A	112	HIS	0	0.022	0.003	31.945	0.037	0.037	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.045	-0.011	24.281	0.144	0.144	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.023	-0.010	27.133	-0.166	-0.166	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.028	0.013	23.886	0.339	0.339	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.035	0.021	23.132	0.498	0.498	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.060	-0.054	25.260	-0.892	-0.892	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.012	0.012	27.207	0.323	0.323	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.044	-0.012	29.804	-0.123	-0.123	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.766	-0.895	31.276	8.680	8.680	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.071	-0.043	33.527	0.161	0.161	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.994	-0.991	35.400	7.741	7.741	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.932	-0.982	35.086	8.782	8.782	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.918	-0.939	32.469	9.347	9.347	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.009	-0.005	33.264	-0.272	-0.272	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.095	-0.071	32.163	-0.184	-0.184	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.019	0.007	29.537	0.370	0.370	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.032	-0.006	27.350	-0.301	-0.301	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.880	0.909	28.532	-8.972	-8.972	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.006	0.008	27.969	-0.254	-0.254	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.801	-0.880	30.722	8.825	8.825	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.010	0.007	32.673	-0.249	-0.249	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.008	-0.010	31.690	0.295	0.295	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.027	-0.011	33.348	-0.129	-0.129	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.020	0.010	29.088	0.119	0.119	0.000	0.000	0.000	0.000
134	A	136	TYR	0	0.012	-0.007	32.533	-0.383	-0.383	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.016	0.011	31.451	0.329	0.329	0.000	0.000	0.000	0.000
136	A	138	THR	0	0.001	-0.001	33.702	-0.230	-0.230	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.949	0.968	35.808	-7.512	-7.512	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.010	0.017	37.281	-0.242	-0.242	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.848	-0.920	37.668	7.962	7.962	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.936	-0.962	39.991	7.630	7.630	0.000	0.000	0.000	0.000
141	A	143	THR	0	0.001	-0.036	36.700	0.154	0.154	0.000	0.000	0.000	0.000
142	A	144	HIS	1	0.791	0.868	36.889	-7.945	-7.945	0.000	0.000	0.000	0.000
143	A	145	HIS	0	0.018	0.051	38.012	-0.046	-0.046	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.932	0.970	37.156	-8.345	-8.345	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.006	0.008	36.551	0.253	0.253	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.054	-0.031	31.985	-0.127	-0.127	0.000	0.000	0.000	0.000
147	A	149	THR	0	0.005	-0.006	32.317	-0.169	-0.169	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.033	0.024	34.919	0.085	0.085	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.944	-0.979	34.731	9.349	9.349	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.032	-0.021	24.683	0.301	0.301	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.943	0.970	28.647	-10.117	-10.117	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.041	0.017	25.363	0.380	0.380	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.016	-0.017	21.561	0.525	0.525	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.029	0.003	22.072	0.434	0.434	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.016	0.005	19.302	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	158	PHE	0	-0.062	-0.016	22.432	-0.592	-0.592	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.832	-0.913	22.673	13.744	13.744	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.011	0.019	24.015	-0.677	-0.677	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.900	0.952	24.773	-10.238	-10.238	0.000	0.000	0.000	0.000
160	A	162	PHE	0	0.050	0.041	26.783	-0.463	-0.463	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.014	-0.018	28.373	0.232	0.232	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.009	0.008	30.929	-0.318	-0.318	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.026	0.007	33.137	0.087	0.087	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.016	0.008	35.850	-0.106	-0.106	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.007	0.005	38.674	-0.191	-0.191	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.832	0.905	38.333	-7.391	-7.391	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.059	0.041	32.973	0.175	0.175	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.844	0.926	33.805	-8.223	-8.223	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.071	0.038	30.775	0.304	0.304	0.000	0.000	0.000	0.000
170	A	172	TYR	0	-0.045	-0.036	29.619	-0.371	-0.371	0.000	0.000	0.000	0.000
171	A	173	TYR	0	0.067	0.027	28.475	0.262	0.262	0.000	0.000	0.000	0.000
172	A	174	ASN	0	0.022	-0.001	26.941	0.088	0.088	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.011	0.008	28.664	-0.206	-0.206	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.004	0.008	30.190	-0.321	-0.321	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.053	-0.025	33.328	0.159	0.159	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.025	-0.020	33.340	-0.321	-0.321	0.000	0.000	0.000	0.000
177	A	179	THR	0	0.013	-0.014	35.809	-0.315	-0.315	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.016	-0.013	36.520	0.185	0.185	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.024	0.025	36.143	-0.272	-0.272	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.047	-0.025	38.836	0.076	0.076	0.000	0.000	0.000	0.000
181	A	183	HIS	0	0.013	-0.003	35.747	-0.186	-0.186	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.004	-0.021	39.160	0.077	0.077	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.031	0.050	38.048	-0.065	-0.065	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.023	-0.027	36.210	0.164	0.164	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.042	0.022	33.676	-0.058	-0.058	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.032	-0.006	31.661	0.082	0.082	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.042	-0.013	26.478	0.308	0.308	0.000	0.000	0.000	0.000
188	A	190	PHE	0	0.021	-0.003	24.099	-0.207	-0.207	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.865	0.930	23.305	-11.771	-11.771	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.029	0.008	20.215	-0.305	-0.305	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.020	0.027	19.503	0.615	0.615	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.002	0.003	20.445	-0.408	-0.408	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.033	0.012	22.482	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	196	THR	0	0.029	-0.020	25.765	-0.261	-0.261	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.058	-0.023	27.792	-0.679	-0.679	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.026	0.003	31.181	-0.361	-0.361	0.000	0.000	0.000	0.000
197	A	199	ASN	0	0.066	0.039	31.311	0.163	0.163	0.000	0.000	0.000	0.000
198	A	200	CYS	0	-0.014	-0.018	33.088	0.263	0.263	0.000	0.000	0.000	0.000
199	A	201	SER	0	-0.076	-0.031	35.477	-0.257	-0.257	0.000	0.000	0.000	0.000
200	A	202	ASN	0	0.028	-0.006	36.047	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.013	-0.003	33.771	0.087	0.087	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.028	0.010	35.678	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.079	0.019	32.476	0.006	0.006	0.000	0.000	0.000	0.000
204	A	207	SER	0	0.024	0.012	29.633	0.160	0.160	0.000	0.000	0.000	0.000
205	A	208	SER	0	0.067	0.019	24.953	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.065	-0.042	25.181	0.473	0.473	0.000	0.000	0.000	0.000
207	A	210	ASN	0	0.012	0.029	26.669	0.245	0.245	0.000	0.000	0.000	0.000
208	A	211	TYR	0	0.001	-0.027	22.154	0.256	0.256	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.052	0.052	25.251	-0.202	-0.202	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.020	-0.023	17.991	0.275	0.275	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.004	0.016	19.541	-0.534	-0.534	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.041	-0.027	16.095	1.307	1.307	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.007	-0.002	15.442	-0.939	-0.939	0.000	0.000	0.000	0.000
214	A	217	TYR	0	-0.034	-0.033	14.028	0.848	0.848	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.897	0.955	14.173	-15.164	-15.164	0.000	0.000	0.000	0.000
216	A	219	LEU	0	0.049	0.027	15.853	-0.835	-0.835	0.000	0.000	0.000	0.000
217	A	220	GLN	0	-0.002	-0.003	16.650	1.004	1.004	0.000	0.000	0.000	0.000
218	A	221	VAL	0	0.053	0.033	19.154	-0.564	-0.564	0.000	0.000	0.000	0.000
219	A	222	THR	0	-0.040	-0.012	21.611	0.078	0.078	0.000	0.000	0.000	0.000
220	A	223	HIS	0	0.094	0.045	24.230	-0.673	-0.673	0.000	0.000	0.000	0.000
221	A	224	SER	0	0.004	0.018	27.504	-0.052	-0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)