FMO DATABASE

FMODB ID: 3JL2L

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	OptHSide
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	-2681828.78215
FMO2-HF: Nuclear repulsion	2596485.079769
FMO2-HF: Total energy	-85343.702381
FMO2-MP2: Total energy	-85593.240257

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.
25.906	11.264	20.958	8.196	-14.512	0.05

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 : -0.941 / 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	-0.054	-0.029	1.750	-28.327	-48.525	16.019	11.433	-7.254	0.075
4	A	5	ASP	-1	-0.860	-0.911	2.384	44.430	47.556	1.906	-1.245	-3.787	-0.018
5	A	6	TYR	0	-0.026	-0.034	4.223	-9.750	-9.495	0.000	-0.034	-0.221	0.000
6	A	7	PRO	0	-0.030	-0.023	6.294	2.315	2.315	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.005	0.005	8.343	-0.416	-0.416	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.051	0.036	2.274	4.082	6.216	3.034	-1.955	-3.213	-0.007
9	A	10	GLN	0	-0.097	-0.063	5.594	-4.444	-4.403	-0.001	-0.003	-0.037	0.000
10	A	11	LEU	0	-0.072	-0.038	8.122	-3.163	-3.163	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.816	-0.879	10.308	20.150	20.150	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.065	-0.054	11.678	-1.551	-1.551	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.018	0.010	13.511	-0.575	-0.575	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.839	-0.927	15.030	13.484	13.484	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.047	-0.032	16.440	-0.933	-0.933	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.827	0.917	17.928	-12.036	-12.036	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.023	-0.010	16.159	-0.153	-0.153	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.036	-0.028	19.049	-0.361	-0.361	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.034	-0.021	17.355	0.392	0.392	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.006	0.009	20.802	-0.644	-0.644	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.028	0.020	19.674	-0.427	-0.427	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.049	0.030	23.988	0.078	0.078	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.002	0.008	25.824	-0.164	-0.164	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.029	-0.012	29.399	0.051	0.051	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.009	0.015	32.075	-0.148	-0.148	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.941	0.974	28.222	-10.737	-10.737	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.007	0.006	25.831	0.241	0.241	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.026	-0.025	21.983	-0.141	-0.141	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.829	-0.900	21.423	12.524	12.524	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.052	-0.015	15.926	-0.189	-0.189	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.805	-0.909	18.530	12.831	12.831	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.040	0.029	12.812	0.994	0.994	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.051	0.010	14.945	-0.753	-0.753	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.006	-0.013	13.733	1.156	1.156	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.075	-0.049	13.237	1.211	1.211	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.900	-0.945	9.179	26.833	26.833	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.037	-0.010	7.750	2.503	2.503	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.040	-0.008	9.454	-1.001	-1.001	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.031	-0.005	9.497	1.401	1.401	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.065	-0.025	11.621	-1.388	-1.388	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.020	0.039	13.325	-0.462	-0.462	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.034	-0.031	15.146	-1.015	-1.015	0.000	0.000	0.000	0.000
43	A	44	TRP	0	0.007	-0.015	16.694	-0.114	-0.114	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.073	0.056	12.825	-0.574	-0.574	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.016	0.001	10.813	-1.336	-1.336	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.089	0.081	5.831	-3.124	-3.124	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.019	-0.010	9.170	0.928	0.928	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.054	0.009	9.110	2.709	2.709	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.890	0.936	9.454	-19.329	-19.329	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.001	-0.008	7.713	-0.307	-0.307	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.075	0.030	10.522	-2.234	-2.234	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.032	0.010	10.562	2.298	2.298	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.085	-0.044	12.440	-1.857	-1.857	0.000	0.000	0.000	0.000
54	A	56	PHE	0	0.039	0.016	14.861	0.365	0.365	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.838	0.908	17.654	-16.865	-16.865	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.055	0.028	20.319	0.084	0.084	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.011	0.018	23.586	-0.313	-0.313	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.024	0.014	26.329	-0.128	-0.128	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.021	-0.038	28.317	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.030	0.001	26.976	0.039	0.039	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.026	-0.017	26.794	-0.467	-0.467	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.010	-0.010	27.799	0.199	0.199	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.037	0.003	30.317	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.013	-0.007	32.080	-0.163	-0.163	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.015	-0.006	33.930	-0.167	-0.167	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.081	-0.018	34.859	-0.127	-0.127	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.074	0.029	33.889	0.026	0.026	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.028	-0.001	30.579	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.004	0.023	26.591	0.113	0.113	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.851	0.896	23.970	-11.445	-11.445	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.009	-0.011	18.150	0.142	0.142	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.819	-0.892	20.471	12.400	12.400	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.056	0.039	15.837	-0.099	-0.099	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.814	0.880	19.985	-11.926	-11.926	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.749	-0.851	21.690	11.878	11.878	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.037	0.001	20.747	-0.841	-0.841	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.006	-0.016	22.502	0.083	0.083	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.936	-0.962	23.071	11.323	11.323	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.045	0.022	18.687	0.027	0.027	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.025	-0.022	18.738	0.472	0.472	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.981	-0.966	19.913	12.772	12.772	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.972	-0.980	22.784	9.731	9.731	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.917	0.934	24.588	-10.024	-10.024	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.017	0.029	25.025	-0.321	-0.321	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.009	-0.005	26.944	-0.207	-0.207	0.000	0.000	0.000	0.000
86	A	88	TRP	0	-0.031	-0.029	27.237	-0.468	-0.468	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.018	0.006	31.994	-0.141	-0.141	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.053	0.031	34.345	0.189	0.189	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.033	-0.029	36.273	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.011	0.013	37.114	-0.130	-0.130	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.037	0.029	33.728	0.225	0.225	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.044	-0.033	30.578	-0.224	-0.224	0.000	0.000	0.000	0.000
93	A	95	HIS	1	0.815	0.898	28.656	-9.333	-9.333	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.004	-0.008	25.410	-0.315	-0.315	0.000	0.000	0.000	0.000
95	A	97	MET	0	0.038	0.052	22.212	0.465	0.465	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.070	-0.043	21.535	-0.464	-0.464	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.024	0.015	19.833	0.565	0.565	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.848	0.903	18.349	-15.764	-15.764	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.803	-0.918	18.705	15.055	15.055	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.005	0.000	20.130	-0.627	-0.627	0.000	0.000	0.000	0.000
101	A	103	PHE	0	0.058	0.032	21.157	0.510	0.510	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.021	-0.022	18.942	0.213	0.213	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.023	-0.012	22.403	-0.087	-0.087	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.011	-0.001	24.761	0.060	0.060	0.000	0.000	0.000	0.000
105	A	107	PRO	0	-0.017	0.004	28.072	0.042	0.042	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.835	-0.936	30.074	9.680	9.680	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.038	0.015	33.200	-0.095	-0.095	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.803	0.886	35.130	-9.274	-9.274	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.031	0.027	32.012	0.266	0.266	0.000	0.000	0.000	0.000
110	A	112	HIS	0	0.019	0.001	32.109	0.052	0.052	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.048	-0.010	24.436	0.152	0.152	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.022	-0.011	27.321	-0.157	-0.157	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.024	0.012	24.039	0.344	0.344	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.037	0.024	23.280	0.509	0.509	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.077	-0.060	25.397	-0.825	-0.825	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.003	0.019	27.275	0.321	0.321	0.000	0.000	0.000	0.000
117	A	119	HIS	0	-0.048	-0.019	29.886	-0.098	-0.098	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.775	-0.898	31.474	8.628	8.628	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.046	-0.025	33.740	0.159	0.159	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.979	-0.981	35.604	7.720	7.720	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.876	-0.944	35.146	8.783	8.783	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.991	-0.987	32.279	9.446	9.446	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.006	0.001	33.368	-0.279	-0.279	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.071	-0.065	32.349	-0.182	-0.182	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.010	0.006	29.705	0.392	0.392	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.032	-0.004	27.509	-0.289	-0.289	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.864	0.904	28.692	-8.975	-8.975	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.008	0.005	27.976	-0.256	-0.256	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.779	-0.870	30.907	8.856	8.856	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.012	0.011	32.699	-0.248	-0.248	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.008	-0.008	31.602	0.302	0.302	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.040	-0.016	33.256	-0.135	-0.135	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.024	0.008	29.127	0.110	0.110	0.000	0.000	0.000	0.000
134	A	136	TYR	0	0.013	-0.006	32.729	-0.386	-0.386	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.014	0.011	31.504	0.334	0.334	0.000	0.000	0.000	0.000
136	A	138	THR	0	-0.004	0.000	33.833	-0.226	-0.226	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.959	0.972	35.957	-7.486	-7.486	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.020	0.023	37.402	-0.242	-0.242	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.868	-0.931	37.792	7.885	7.885	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.911	-0.951	40.113	7.684	7.684	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.002	-0.036	36.763	0.153	0.153	0.000	0.000	0.000	0.000
142	A	144	HIS	1	0.786	0.862	37.052	-7.976	-7.976	0.000	0.000	0.000	0.000
143	A	145	HIS	0	0.028	0.067	37.782	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.858	0.929	36.936	-8.640	-8.640	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.020	0.018	36.747	0.267	0.267	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.046	-0.021	32.037	-0.150	-0.150	0.000	0.000	0.000	0.000
147	A	149	THR	0	0.017	-0.007	32.432	-0.167	-0.167	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.041	0.033	35.024	0.093	0.093	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.878	-0.940	34.633	9.417	9.417	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.025	-0.019	24.610	0.260	0.260	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.869	0.927	28.556	-9.956	-9.956	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.033	0.013	25.308	0.397	0.397	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.017	-0.016	21.266	0.649	0.649	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.023	0.004	21.977	0.458	0.458	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.018	0.002	19.197	-0.139	-0.139	0.000	0.000	0.000	0.000
156	A	158	PHE	0	-0.064	-0.016	22.377	-0.619	-0.619	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.791	-0.884	21.901	14.116	14.116	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.011	0.021	23.904	-0.683	-0.683	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.897	0.950	24.627	-10.198	-10.198	0.000	0.000	0.000	0.000
160	A	162	PHE	0	0.051	0.040	26.751	-0.466	-0.466	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.012	-0.017	28.217	0.239	0.239	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.005	0.011	30.774	-0.320	-0.320	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.050	0.018	33.013	0.140	0.140	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.007	-0.002	35.725	-0.109	-0.109	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.010	0.004	38.608	-0.195	-0.195	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.835	0.910	38.197	-7.382	-7.382	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.058	0.040	32.917	0.176	0.176	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.844	0.929	33.597	-8.266	-8.266	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.069	0.035	30.711	0.310	0.310	0.000	0.000	0.000	0.000
170	A	172	TYR	0	-0.050	-0.040	29.468	-0.307	-0.307	0.000	0.000	0.000	0.000
171	A	173	TYR	0	0.076	0.029	28.539	0.251	0.251	0.000	0.000	0.000	0.000
172	A	174	ASN	0	0.014	-0.002	26.673	0.098	0.098	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.018	0.011	28.427	-0.201	-0.201	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.009	0.006	29.968	-0.321	-0.321	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.057	-0.026	33.117	0.155	0.155	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.013	-0.017	33.307	-0.356	-0.356	0.000	0.000	0.000	0.000
177	A	179	THR	0	0.023	-0.017	35.888	-0.314	-0.314	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.008	-0.006	36.410	0.192	0.192	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.018	0.020	36.077	-0.268	-0.268	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.045	-0.023	38.795	0.043	0.043	0.000	0.000	0.000	0.000
181	A	183	HIS	0	0.028	0.011	36.072	-0.189	-0.189	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.008	-0.025	39.223	0.073	0.073	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.017	0.038	38.135	-0.082	-0.082	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.020	-0.027	36.352	0.175	0.175	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.053	0.030	33.830	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.060	-0.040	31.859	0.074	0.074	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.043	-0.016	26.586	0.301	0.301	0.000	0.000	0.000	0.000
188	A	190	PHE	0	0.016	-0.012	24.294	-0.197	-0.197	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.840	0.912	23.451	-12.058	-12.058	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.028	0.011	20.302	-0.295	-0.295	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.019	0.025	19.638	0.618	0.618	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.013	-0.003	20.574	-0.413	-0.413	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.062	0.027	22.617	-0.088	-0.088	0.000	0.000	0.000	0.000
194	A	196	THR	0	0.028	-0.025	25.964	-0.248	-0.248	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.045	-0.011	27.922	-0.607	-0.607	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.020	0.010	31.298	-0.366	-0.366	0.000	0.000	0.000	0.000
197	A	199	ASN	0	0.056	0.025	31.427	0.149	0.149	0.000	0.000	0.000	0.000
198	A	200	CYS	0	-0.023	-0.017	33.049	0.264	0.264	0.000	0.000	0.000	0.000
199	A	201	SER	0	-0.067	-0.027	35.579	-0.253	-0.253	0.000	0.000	0.000	0.000
200	A	202	ASN	0	0.015	-0.016	36.202	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.004	-0.001	33.838	0.088	0.088	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.010	0.023	35.736	-0.072	-0.072	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.057	0.005	32.413	0.004	0.004	0.000	0.000	0.000	0.000
204	A	207	SER	0	0.021	-0.001	29.613	0.062	0.062	0.000	0.000	0.000	0.000
205	A	208	SER	0	0.065	0.020	24.971	0.023	0.023	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.028	-0.012	25.147	0.457	0.457	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.040	-0.003	26.637	0.240	0.240	0.000	0.000	0.000	0.000
208	A	211	TYR	0	-0.010	-0.029	22.207	0.312	0.312	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.052	0.051	25.377	-0.197	-0.197	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.019	-0.024	17.916	0.251	0.251	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.009	0.017	20.035	-0.533	-0.533	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.037	-0.028	16.089	1.255	1.255	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.009	-0.003	15.637	-0.930	-0.930	0.000	0.000	0.000	0.000
214	A	217	TYR	0	-0.020	-0.029	14.322	1.569	1.569	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.859	0.932	14.022	-14.152	-14.152	0.000	0.000	0.000	0.000
216	A	219	LEU	0	0.045	0.023	15.716	-0.831	-0.831	0.000	0.000	0.000	0.000
217	A	220	GLN	0	-0.014	-0.007	16.505	0.782	0.782	0.000	0.000	0.000	0.000
218	A	221	VAL	0	0.047	0.025	19.008	-0.560	-0.560	0.000	0.000	0.000	0.000
219	A	222	THR	0	-0.040	-0.015	21.515	0.089	0.089	0.000	0.000	0.000	0.000
220	A	223	HIS	0	0.095	0.041	24.132	-0.667	-0.667	0.000	0.000	0.000	0.000
221	A	224	SER	0	0.004	0.018	27.425	-0.049	-0.049	0.000	0.000	0.000	0.000

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