FMO DATABASE

FMODB ID: ZY4VN

Calculation Name: 3PNT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PNT

Chain ID: A

ChEMBL ID:

UniProt ID: D7S065

Base Structure: X-ray

Registration Date: 2023-06-20

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3333735.977041
FMO2-HF: Nuclear repulsion	3234467.396746
FMO2-HF: Total energy	-99268.580296
FMO2-MP2: Total energy	-99560.01844

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:196:GLU)

Summations of interaction energy for fragment #1(A:196: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.
-122.744	-112.092	11.031	-9.435	-12.245	0.096

Interaction energy analysis for fragmet #1(A:196:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.878 / q_NPA : -0.944

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	198	ASP	-1	-0.912	-0.956	2.889	28.956	31.664	1.028	-1.529	-2.208	0.012
4	A	199	LEU	0	0.019	-0.004	2.333	-12.530	-10.688	2.435	-1.315	-2.961	0.005
5	A	200	PHE	0	-0.024	-0.016	4.126	-5.778	-5.379	0.004	-0.094	-0.309	0.000
6	A	201	GLU	-1	-0.931	-0.964	6.484	22.063	22.063	0.000	0.000	0.000	0.000
7	A	202	LYS	1	0.942	0.969	7.251	-27.978	-27.978	0.000	0.000	0.000	0.000
8	A	203	LYS	1	0.842	0.935	8.598	-26.636	-26.636	0.000	0.000	0.000	0.000
9	A	204	PHE	0	0.045	0.024	10.525	-2.252	-2.252	0.000	0.000	0.000	0.000
10	A	205	LYS	1	0.918	0.955	12.334	-21.864	-21.864	0.000	0.000	0.000	0.000
11	A	206	GLU	-1	-0.922	-0.952	12.484	20.528	20.528	0.000	0.000	0.000	0.000
12	A	207	ILE	0	-0.030	-0.025	14.072	-1.105	-1.105	0.000	0.000	0.000	0.000
13	A	208	LYS	1	0.941	0.999	16.633	-15.786	-15.786	0.000	0.000	0.000	0.000
14	A	209	ASP	-1	-0.811	-0.867	18.262	14.341	14.341	0.000	0.000	0.000	0.000
15	A	210	LYS	1	0.930	0.928	21.820	-12.344	-12.344	0.000	0.000	0.000	0.000
16	A	211	TRP	0	0.009	0.016	22.460	-0.315	-0.315	0.000	0.000	0.000	0.000
17	A	212	VAL	0	-0.015	0.019	19.661	-0.200	-0.200	0.000	0.000	0.000	0.000
18	A	213	THR	0	-0.003	-0.005	22.940	0.150	0.150	0.000	0.000	0.000	0.000
19	A	214	ASP	-1	-0.874	-0.952	21.615	13.249	13.249	0.000	0.000	0.000	0.000
20	A	215	LYS	1	0.943	0.985	21.241	-11.487	-11.487	0.000	0.000	0.000	0.000
21	A	216	GLN	0	0.052	0.018	21.344	0.405	0.405	0.000	0.000	0.000	0.000
22	A	217	ALA	0	-0.020	-0.020	17.794	0.858	0.858	0.000	0.000	0.000	0.000
23	A	218	ASP	-1	-0.922	-0.953	16.767	16.067	16.067	0.000	0.000	0.000	0.000
24	A	219	GLU	-1	-0.834	-0.949	17.087	14.391	14.391	0.000	0.000	0.000	0.000
25	A	220	PHE	0	-0.048	0.011	12.843	1.083	1.083	0.000	0.000	0.000	0.000
26	A	221	ILE	0	0.010	-0.006	11.309	1.632	1.632	0.000	0.000	0.000	0.000
27	A	222	GLU	-1	-0.944	-0.960	12.351	17.302	17.302	0.000	0.000	0.000	0.000
28	A	223	THR	0	-0.058	-0.066	13.713	0.788	0.788	0.000	0.000	0.000	0.000
29	A	224	ALA	0	0.031	0.016	10.141	0.362	0.362	0.000	0.000	0.000	0.000
30	A	225	ASP	-1	-0.819	-0.918	8.433	32.178	32.178	0.000	0.000	0.000	0.000
31	A	226	LYS	1	0.969	0.993	10.728	-16.372	-16.372	0.000	0.000	0.000	0.000
32	A	227	TYR	0	0.011	-0.015	13.337	-0.390	-0.390	0.000	0.000	0.000	0.000
33	A	228	ALA	0	-0.018	-0.004	8.990	0.275	0.275	0.000	0.000	0.000	0.000
34	A	229	ASP	-1	-0.876	-0.942	10.791	21.685	21.685	0.000	0.000	0.000	0.000
35	A	230	LYS	1	0.903	0.967	13.279	-17.201	-17.201	0.000	0.000	0.000	0.000
36	A	231	ALA	0	0.007	-0.004	12.111	-0.876	-0.876	0.000	0.000	0.000	0.000
37	A	232	VAL	0	-0.036	-0.014	11.404	-0.330	-0.330	0.000	0.000	0.000	0.000
38	A	233	GLN	0	-0.005	0.004	14.026	-1.943	-1.943	0.000	0.000	0.000	0.000
39	A	234	MET	0	-0.035	0.007	17.489	-1.025	-1.025	0.000	0.000	0.000	0.000
40	A	235	SER	0	-0.065	-0.026	16.636	-0.938	-0.938	0.000	0.000	0.000	0.000
41	A	236	ALA	0	-0.041	-0.005	15.356	-0.548	-0.548	0.000	0.000	0.000	0.000
42	A	237	VAL	0	-0.042	-0.039	9.856	1.125	1.125	0.000	0.000	0.000	0.000
43	A	238	ALA	0	-0.031	0.005	10.792	-1.290	-1.290	0.000	0.000	0.000	0.000
44	A	239	SER	0	0.003	0.000	7.324	2.121	2.121	0.000	0.000	0.000	0.000
45	A	240	ARG	1	0.934	0.924	7.470	-24.980	-24.980	0.000	0.000	0.000	0.000
46	A	241	ALA	0	0.008	0.005	3.154	-0.461	1.333	0.143	-1.077	-0.859	0.010
47	A	242	GLU	-1	-0.933	-0.973	3.883	41.484	41.883	0.011	-0.090	-0.319	0.000
48	A	243	TYR	0	0.043	0.022	6.564	-1.734	-1.734	0.000	0.000	0.000	0.000
49	A	244	TYR	0	0.015	-0.013	3.409	-5.560	-4.803	0.033	-0.254	-0.536	0.002
50	A	245	ARG	1	0.930	0.959	1.920	-103.618	-100.872	7.378	-5.072	-5.052	0.067
51	A	246	MET	0	-0.032	0.018	5.134	-7.760	-7.753	-0.001	-0.004	-0.001	0.000
52	A	247	TYR	0	0.016	-0.008	8.170	-2.796	-2.796	0.000	0.000	0.000	0.000
53	A	248	VAL	0	-0.025	-0.011	5.143	-3.770	-3.770	0.000	0.000	0.000	0.000
54	A	249	SER	0	-0.068	-0.038	8.533	-4.124	-4.124	0.000	0.000	0.000	0.000
55	A	250	ARG	1	0.864	0.939	10.567	-25.355	-25.355	0.000	0.000	0.000	0.000
56	A	251	LYS	1	1.004	1.019	12.816	-21.771	-21.771	0.000	0.000	0.000	0.000
57	A	252	TYR	0	0.000	-0.009	12.712	2.394	2.394	0.000	0.000	0.000	0.000
58	A	253	GLN	0	-0.016	-0.004	13.982	-1.071	-1.071	0.000	0.000	0.000	0.000
59	A	254	TYR	0	0.078	0.036	14.751	1.378	1.378	0.000	0.000	0.000	0.000
60	A	255	LYS	1	0.996	0.991	15.431	-20.339	-20.339	0.000	0.000	0.000	0.000
61	A	256	LYS	1	1.007	0.992	19.080	-12.975	-12.975	0.000	0.000	0.000	0.000
62	A	257	GLU	-1	-0.976	-0.992	22.164	13.916	13.916	0.000	0.000	0.000	0.000
63	A	258	PHE	0	0.045	0.033	19.023	-0.389	-0.389	0.000	0.000	0.000	0.000
64	A	259	VAL	0	0.023	0.001	21.188	-0.430	-0.430	0.000	0.000	0.000	0.000
65	A	260	GLU	-1	-0.927	-0.971	23.229	11.130	11.130	0.000	0.000	0.000	0.000
66	A	261	LYS	1	0.988	1.003	24.478	-13.119	-13.119	0.000	0.000	0.000	0.000
67	A	262	LEU	0	-0.013	-0.003	22.530	-0.373	-0.373	0.000	0.000	0.000	0.000
68	A	263	LYS	1	0.884	0.930	25.573	-11.847	-11.847	0.000	0.000	0.000	0.000
69	A	264	GLN	0	-0.007	0.004	28.506	-0.196	-0.196	0.000	0.000	0.000	0.000
70	A	265	VAL	0	0.077	0.043	28.047	-0.396	-0.396	0.000	0.000	0.000	0.000
71	A	266	TYR	0	-0.001	0.001	25.558	-0.350	-0.350	0.000	0.000	0.000	0.000
72	A	267	LYS	1	0.861	0.936	31.234	-10.433	-10.433	0.000	0.000	0.000	0.000
73	A	268	GLU	-1	-1.016	-0.987	33.776	9.113	9.113	0.000	0.000	0.000	0.000
74	A	269	SER	0	-0.008	-0.010	34.785	-0.355	-0.355	0.000	0.000	0.000	0.000
75	A	270	GLY	0	0.001	0.009	34.962	-0.166	-0.166	0.000	0.000	0.000	0.000
76	A	271	ALA	0	-0.038	-0.013	31.600	0.304	0.304	0.000	0.000	0.000	0.000
77	A	272	SER	0	-0.136	-0.137	31.637	-0.457	-0.457	0.000	0.000	0.000	0.000
78	A	273	HIS	0	-0.015	-0.028	29.754	0.210	0.210	0.000	0.000	0.000	0.000
79	A	274	VAL	0	0.034	0.026	31.607	-0.349	-0.349	0.000	0.000	0.000	0.000
80	A	275	THR	0	-0.005	-0.002	32.175	0.324	0.324	0.000	0.000	0.000	0.000
81	A	276	SER	0	0.043	0.029	34.642	-0.300	-0.300	0.000	0.000	0.000	0.000
82	A	277	LYS	1	0.989	0.997	37.032	-7.192	-7.192	0.000	0.000	0.000	0.000
83	A	278	LYS	1	0.982	0.987	37.300	-8.558	-8.558	0.000	0.000	0.000	0.000
84	A	279	ASP	-1	-0.892	-0.967	33.696	9.443	9.443	0.000	0.000	0.000	0.000
85	A	280	LEU	0	-0.021	-0.001	36.959	0.011	0.011	0.000	0.000	0.000	0.000
86	A	281	MET	0	-0.036	-0.026	39.001	-0.093	-0.093	0.000	0.000	0.000	0.000
87	A	282	LEU	0	-0.010	-0.002	36.582	-0.076	-0.076	0.000	0.000	0.000	0.000
88	A	283	ALA	0	-0.046	-0.017	37.501	0.036	0.036	0.000	0.000	0.000	0.000
89	A	284	PHE	0	-0.045	-0.031	38.859	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	285	ASP	-1	-0.878	-0.949	42.583	7.054	7.054	0.000	0.000	0.000	0.000
91	A	286	ASP	-1	-0.845	-0.912	37.685	8.471	8.471	0.000	0.000	0.000	0.000
92	A	287	ALA	0	0.050	0.013	40.524	0.121	0.121	0.000	0.000	0.000	0.000
93	A	288	LYS	1	0.858	0.936	35.215	-8.811	-8.811	0.000	0.000	0.000	0.000
94	A	289	ARG	1	0.872	0.926	34.615	-8.897	-8.897	0.000	0.000	0.000	0.000
95	A	290	LYS	1	0.935	0.988	37.889	-7.775	-7.775	0.000	0.000	0.000	0.000
96	A	291	SER	0	0.017	0.009	40.807	-0.060	-0.060	0.000	0.000	0.000	0.000
97	A	292	THR	0	-0.031	-0.024	36.951	0.051	0.051	0.000	0.000	0.000	0.000
98	A	293	ILE	0	0.011	0.028	35.350	0.090	0.090	0.000	0.000	0.000	0.000
99	A	294	GLY	0	0.051	0.012	32.307	0.102	0.102	0.000	0.000	0.000	0.000
100	A	295	ARG	1	0.882	0.940	27.919	-11.618	-11.618	0.000	0.000	0.000	0.000
101	A	296	GLN	0	0.038	0.019	31.955	0.070	0.070	0.000	0.000	0.000	0.000
102	A	297	GLU	-1	-0.850	-0.903	31.810	9.772	9.772	0.000	0.000	0.000	0.000
103	A	298	ASN	0	-0.056	-0.048	27.794	0.541	0.541	0.000	0.000	0.000	0.000
104	A	299	GLY	0	-0.034	-0.005	27.989	0.433	0.433	0.000	0.000	0.000	0.000
105	A	300	LEU	0	0.001	0.004	29.863	-0.102	-0.102	0.000	0.000	0.000	0.000
106	A	301	PHE	0	-0.013	0.005	21.971	-0.077	-0.077	0.000	0.000	0.000	0.000
107	A	302	VAL	0	-0.051	-0.010	26.797	-0.499	-0.499	0.000	0.000	0.000	0.000
108	A	303	THR	0	0.102	0.056	26.136	0.462	0.462	0.000	0.000	0.000	0.000
109	A	304	SER	0	-0.038	-0.050	27.854	-0.603	-0.603	0.000	0.000	0.000	0.000
110	A	305	PHE	0	0.001	-0.022	30.063	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	306	ALA	0	0.001	-0.011	32.251	-0.143	-0.143	0.000	0.000	0.000	0.000
112	A	307	GLU	-1	-0.785	-0.859	26.032	12.225	12.225	0.000	0.000	0.000	0.000
113	A	308	ASP	-1	-0.644	-0.742	30.567	10.383	10.383	0.000	0.000	0.000	0.000
114	A	309	MET	0	-0.078	-0.026	32.312	-0.177	-0.177	0.000	0.000	0.000	0.000
115	A	310	ALA	0	-0.009	0.002	32.237	-0.231	-0.231	0.000	0.000	0.000	0.000
116	A	311	LEU	0	0.004	0.015	27.549	-0.141	-0.141	0.000	0.000	0.000	0.000
117	A	312	LEU	0	-0.019	-0.039	31.932	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	313	PHE	0	-0.040	-0.019	34.475	-0.274	-0.274	0.000	0.000	0.000	0.000
119	A	314	THR	0	-0.046	-0.004	36.676	0.237	0.237	0.000	0.000	0.000	0.000
120	A	315	ASP	-1	-0.862	-0.924	37.122	8.583	8.583	0.000	0.000	0.000	0.000
121	A	316	GLN	0	-0.090	-0.071	39.890	-0.194	-0.194	0.000	0.000	0.000	0.000
122	A	317	GLY	0	0.018	0.000	41.816	-0.204	-0.204	0.000	0.000	0.000	0.000
123	A	318	LYS	1	0.905	0.965	42.673	-6.954	-6.954	0.000	0.000	0.000	0.000
124	A	319	LEU	0	0.029	0.028	38.109	0.220	0.220	0.000	0.000	0.000	0.000
125	A	320	LYS	1	0.885	0.949	33.237	-9.636	-9.636	0.000	0.000	0.000	0.000
126	A	321	SER	0	0.003	-0.003	38.271	-0.170	-0.170	0.000	0.000	0.000	0.000
127	A	322	ALA	0	0.030	0.011	37.188	0.231	0.231	0.000	0.000	0.000	0.000
128	A	323	ASP	-1	-0.881	-0.949	35.937	9.062	9.062	0.000	0.000	0.000	0.000
129	A	324	GLN	0	0.007	-0.001	34.231	0.244	0.244	0.000	0.000	0.000	0.000
130	A	325	ILE	0	0.012	0.008	32.527	0.383	0.383	0.000	0.000	0.000	0.000
131	A	326	GLU	-1	-0.816	-0.924	31.414	9.291	9.291	0.000	0.000	0.000	0.000
132	A	327	ASN	0	-0.024	-0.006	28.773	0.710	0.710	0.000	0.000	0.000	0.000
133	A	328	ILE	0	-0.036	-0.013	28.074	0.416	0.416	0.000	0.000	0.000	0.000
134	A	329	LYS	1	0.824	0.906	26.952	-10.730	-10.730	0.000	0.000	0.000	0.000
135	A	330	GLY	0	-0.004	0.016	25.383	0.329	0.329	0.000	0.000	0.000	0.000
136	A	331	VAL	0	-0.113	-0.041	26.392	0.169	0.169	0.000	0.000	0.000	0.000
137	A	332	ASP	-1	-0.937	-0.968	29.153	10.480	10.480	0.000	0.000	0.000	0.000
138	A	333	SER	0	-0.023	-0.017	31.568	-0.253	-0.253	0.000	0.000	0.000	0.000
139	A	334	GLY	0	0.032	0.003	34.430	-0.111	-0.111	0.000	0.000	0.000	0.000
140	A	335	LYS	1	0.860	0.945	31.612	-10.194	-10.194	0.000	0.000	0.000	0.000
141	A	336	TYR	0	-0.016	-0.027	31.358	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	337	SER	0	-0.025	-0.003	37.833	-0.247	-0.247	0.000	0.000	0.000	0.000
143	A	338	ASP	-1	-0.927	-0.960	40.915	7.508	7.508	0.000	0.000	0.000	0.000
144	A	339	GLY	0	-0.044	-0.029	41.810	-0.093	-0.093	0.000	0.000	0.000	0.000
145	A	340	VAL	0	0.043	0.022	36.087	0.154	0.154	0.000	0.000	0.000	0.000
146	A	341	TYR	0	-0.021	-0.020	38.164	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	342	GLN	0	0.001	-0.026	34.884	0.042	0.042	0.000	0.000	0.000	0.000
148	A	343	TYR	0	-0.038	-0.007	34.397	-0.385	-0.385	0.000	0.000	0.000	0.000
149	A	344	GLU	-1	-0.863	-0.950	35.512	8.414	8.414	0.000	0.000	0.000	0.000
150	A	345	TYR	0	-0.047	-0.048	33.634	-0.209	-0.209	0.000	0.000	0.000	0.000
151	A	346	ASP	-1	-0.713	-0.881	36.765	8.029	8.029	0.000	0.000	0.000	0.000
152	A	347	SER	0	-0.006	-0.006	37.383	0.070	0.070	0.000	0.000	0.000	0.000
153	A	348	GLU	-1	-0.891	-0.958	38.022	7.516	7.516	0.000	0.000	0.000	0.000
154	A	349	LEU	0	0.004	0.017	37.805	0.106	0.106	0.000	0.000	0.000	0.000
155	A	350	THR	0	-0.026	-0.019	33.220	0.255	0.255	0.000	0.000	0.000	0.000
156	A	351	LYS	1	0.911	0.949	35.171	-8.527	-8.527	0.000	0.000	0.000	0.000
157	A	352	ASN	0	-0.053	-0.039	36.959	0.108	0.108	0.000	0.000	0.000	0.000
158	A	353	ILE	0	0.007	0.016	33.061	0.006	0.006	0.000	0.000	0.000	0.000
159	A	354	ASP	-1	-0.862	-0.961	31.611	10.572	10.572	0.000	0.000	0.000	0.000
160	A	355	LYS	1	0.908	0.962	33.517	-8.056	-8.056	0.000	0.000	0.000	0.000
161	A	356	LEU	0	-0.035	-0.003	36.024	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	357	GLY	0	-0.011	0.018	31.885	0.073	0.073	0.000	0.000	0.000	0.000
163	A	358	TYR	0	-0.028	-0.037	31.097	0.151	0.151	0.000	0.000	0.000	0.000
164	A	359	ILE	0	-0.015	0.003	26.688	0.083	0.083	0.000	0.000	0.000	0.000
165	A	360	ARG	1	0.901	0.968	24.930	-11.268	-11.268	0.000	0.000	0.000	0.000
166	A	361	THR	0	-0.007	-0.005	20.003	-0.043	-0.043	0.000	0.000	0.000	0.000
167	A	362	ALA	0	0.009	0.018	19.797	-0.241	-0.241	0.000	0.000	0.000	0.000
168	A	363	SER	0	-0.003	-0.021	17.178	1.530	1.530	0.000	0.000	0.000	0.000
169	A	364	GLY	0	0.011	-0.001	16.099	-0.614	-0.614	0.000	0.000	0.000	0.000
170	A	365	ASP	-1	-0.972	-0.977	16.971	15.211	15.211	0.000	0.000	0.000	0.000
171	A	366	THR	0	-0.007	0.006	20.258	-0.798	-0.798	0.000	0.000	0.000	0.000
172	A	367	PRO	0	0.038	0.012	22.425	0.088	0.088	0.000	0.000	0.000	0.000
173	A	368	GLY	0	-0.078	-0.063	25.163	-0.230	-0.230	0.000	0.000	0.000	0.000
174	A	369	ALA	0	0.005	0.025	19.507	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	370	ASN	0	-0.026	-0.023	20.134	0.154	0.154	0.000	0.000	0.000	0.000
176	A	371	SER	0	-0.034	-0.057	16.663	0.846	0.846	0.000	0.000	0.000	0.000
177	A	372	LEU	0	-0.005	0.002	15.988	1.320	1.320	0.000	0.000	0.000	0.000
178	A	373	ASN	0	0.021	0.031	17.601	-0.463	-0.463	0.000	0.000	0.000	0.000
179	A	374	ILE	0	-0.024	-0.019	13.291	1.600	1.600	0.000	0.000	0.000	0.000
180	A	375	PRO	0	-0.045	-0.008	10.360	-1.051	-1.051	0.000	0.000	0.000	0.000
181	A	376	GLY	0	0.049	-0.007	13.543	0.031	0.031	0.000	0.000	0.000	0.000
182	A	377	CYS	0	-0.078	-0.025	15.452	-1.089	-1.089	0.000	0.000	0.000	0.000
183	A	378	GLN	0	-0.004	-0.021	14.546	-1.593	-1.593	0.000	0.000	0.000	0.000
184	A	379	THR	0	0.062	0.049	18.325	0.878	0.878	0.000	0.000	0.000	0.000
185	A	380	TRP	0	0.018	0.031	16.502	-0.117	-0.117	0.000	0.000	0.000	0.000
186	A	381	SER	0	0.013	0.004	19.191	-0.281	-0.281	0.000	0.000	0.000	0.000
187	A	382	GLY	0	0.051	0.017	20.982	-0.479	-0.479	0.000	0.000	0.000	0.000
188	A	383	LYS	1	0.909	0.968	19.974	-12.942	-12.942	0.000	0.000	0.000	0.000
189	A	384	HIS	0	-0.025	-0.008	21.015	0.364	0.364	0.000	0.000	0.000	0.000
190	A	385	ILE	0	0.042	0.029	17.120	-0.054	-0.054	0.000	0.000	0.000	0.000
191	A	386	GLU	-1	-0.931	-0.976	21.064	13.759	13.759	0.000	0.000	0.000	0.000
192	A	387	ASN	0	0.002	0.006	23.988	-0.734	-0.734	0.000	0.000	0.000	0.000
193	A	388	SER	0	-0.095	-0.057	20.258	0.190	0.190	0.000	0.000	0.000	0.000
194	A	389	GLU	-1	-0.896	-0.926	22.603	11.593	11.593	0.000	0.000	0.000	0.000
195	A	390	SER	0	-0.081	-0.060	22.112	0.665	0.665	0.000	0.000	0.000	0.000
196	A	391	GLU	-1	-0.916	-0.961	19.345	15.490	15.490	0.000	0.000	0.000	0.000
197	A	392	LEU	0	-0.046	-0.032	22.178	0.550	0.550	0.000	0.000	0.000	0.000
198	A	393	ILE	0	-0.019	0.003	23.345	-0.198	-0.198	0.000	0.000	0.000	0.000
199	A	394	PHE	0	0.018	0.003	26.653	-0.115	-0.115	0.000	0.000	0.000	0.000
200	A	395	PRO	0	0.011	0.011	30.348	0.116	0.116	0.000	0.000	0.000	0.000
201	A	396	SER	0	0.002	-0.010	32.848	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	397	ILE	0	0.018	0.021	34.815	-0.189	-0.189	0.000	0.000	0.000	0.000
203	A	398	SER	0	-0.015	-0.015	38.440	-0.061	-0.061	0.000	0.000	0.000	0.000
204	A	399	VAL	0	-0.013	-0.010	40.950	-0.121	-0.121	0.000	0.000	0.000	0.000
205	A	400	LYS	1	0.979	0.986	43.405	-6.756	-6.756	0.000	0.000	0.000	0.000
206	A	401	ASP	-1	-0.918	-0.956	45.582	6.443	6.443	0.000	0.000	0.000	0.000
207	A	402	LEU	0	-0.051	-0.025	45.326	-0.146	-0.146	0.000	0.000	0.000	0.000
208	A	403	LYS	1	0.940	0.966	47.278	-6.158	-6.158	0.000	0.000	0.000	0.000
209	A	404	SER	0	0.081	0.047	44.826	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	405	LYS	1	0.981	0.970	46.663	-6.076	-6.076	0.000	0.000	0.000	0.000
211	A	406	ALA	0	-0.027	-0.014	49.605	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	407	VAL	0	0.035	0.030	44.477	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	408	LEU	0	0.026	0.009	43.992	0.022	0.022	0.000	0.000	0.000	0.000
214	A	409	ALA	0	0.008	0.016	47.697	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	410	GLU	-1	-0.849	-0.936	49.806	6.178	6.178	0.000	0.000	0.000	0.000
216	A	411	ILE	0	-0.050	-0.018	44.021	0.004	0.004	0.000	0.000	0.000	0.000
217	A	412	ASP	-1	-0.970	-0.979	48.272	6.693	6.693	0.000	0.000	0.000	0.000
218	A	413	ALA	0	-0.075	-0.034	50.299	-0.085	-0.085	0.000	0.000	0.000	0.000
219	A	414	LYS	1	0.835	0.917	50.783	-6.198	-6.198	0.000	0.000	0.000	0.000
220	A	415	GLY	0	0.014	0.021	47.681	0.016	0.016	0.000	0.000	0.000	0.000
221	A	416	TYR	0	-0.091	-0.063	45.319	0.224	0.224	0.000	0.000	0.000	0.000
222	A	417	PHE	0	0.082	0.042	44.910	-0.172	-0.172	0.000	0.000	0.000	0.000
223	A	418	GLU	-1	-0.937	-0.979	44.863	7.018	7.018	0.000	0.000	0.000	0.000
224	A	419	ILE	0	-0.031	-0.003	43.455	-0.139	-0.139	0.000	0.000	0.000	0.000
225	A	420	ILE	0	0.000	-0.013	44.431	0.148	0.148	0.000	0.000	0.000	0.000
226	A	421	ASP	-1	-0.867	-0.928	44.909	6.799	6.799	0.000	0.000	0.000	0.000
227	A	422	PRO	0	-0.016	-0.002	41.132	-0.103	-0.103	0.000	0.000	0.000	0.000
228	A	423	THR	0	-0.053	-0.032	41.937	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	424	ILE	0	0.000	0.004	36.443	0.092	0.092	0.000	0.000	0.000	0.000
230	A	425	ILE	0	-0.020	-0.015	35.448	-0.199	-0.199	0.000	0.000	0.000	0.000
231	A	426	ALA	0	0.005	0.015	34.401	0.290	0.290	0.000	0.000	0.000	0.000
232	A	427	PRO	0	0.006	0.001	30.194	-0.051	-0.051	0.000	0.000	0.000	0.000
233	A	428	ASN	0	-0.043	-0.043	32.135	0.207	0.207	0.000	0.000	0.000	0.000
234	A	429	GLY	0	0.059	0.023	34.606	-0.163	-0.163	0.000	0.000	0.000	0.000
235	A	430	ASP	-1	-0.905	-0.916	36.487	8.051	8.051	0.000	0.000	0.000	0.000
236	A	431	HIS	0	-0.064	-0.036	39.088	0.004	0.004	0.000	0.000	0.000	0.000
237	A	432	LYS	1	0.910	0.939	40.373	-7.759	-7.759	0.000	0.000	0.000	0.000
238	A	433	LYS	1	0.894	0.957	41.444	-6.850	-6.850	0.000	0.000	0.000	0.000
239	A	434	VAL	0	0.004	0.002	39.188	0.031	0.031	0.000	0.000	0.000	0.000
240	A	435	THR	0	0.008	0.010	42.377	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	436	GLY	0	0.057	0.017	42.223	0.206	0.206	0.000	0.000	0.000	0.000
242	A	437	ARG	1	0.908	0.963	42.305	-7.053	-7.053	0.000	0.000	0.000	0.000
243	A	438	PHE	0	0.018	0.013	36.672	0.209	0.209	0.000	0.000	0.000	0.000
244	A	439	LYS	1	0.926	0.976	40.717	-7.529	-7.529	0.000	0.000	0.000	0.000
245	A	440	ILE	0	-0.007	-0.004	40.208	0.255	0.255	0.000	0.000	0.000	0.000
246	A	441	LYS	1	0.964	0.985	40.527	-8.017	-8.017	0.000	0.000	0.000	0.000
247	A	442	LYS	1	0.980	1.002	40.962	-6.983	-6.983	0.000	0.000	0.000	0.000
248	A	443	MET	0	-0.058	-0.016	36.714	-0.063	-0.063	0.000	0.000	0.000	0.000
249	A	444	GLN	0	-0.031	-0.022	41.432	0.006	0.006	0.000	0.000	0.000	0.000
250	A	445	ASP	-1	-0.896	-0.939	43.497	7.205	7.205	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:196:GLU)