FMO DATABASE

FMODB ID: R5788

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3339285.930206
FMO2-HF: Nuclear repulsion	3240015.375104
FMO2-HF: Total energy	-99270.555102
FMO2-MP2: Total energy	-99562.104234

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.
-130.192	-123.182	21.529	-13.491	-15.047	0.122

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 : -0.849 / q_NPA : -0.925

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	-0.900	-0.953	2.803	25.292	28.260	1.042	-1.677	-2.334	0.009
4	A	199	LEU	0	0.009	-0.007	1.856	-7.435	-6.569	4.019	-1.761	-3.124	-0.001
5	A	200	PHE	0	-0.021	-0.013	3.494	-3.413	-3.005	0.014	-0.050	-0.372	0.000
6	A	201	GLU	-1	-0.844	-0.918	6.086	20.393	20.393	0.000	0.000	0.000	0.000
7	A	202	LYS	1	0.946	0.972	6.556	-26.766	-26.766	0.000	0.000	0.000	0.000
8	A	203	LYS	1	0.816	0.906	7.941	-25.257	-25.257	0.000	0.000	0.000	0.000
9	A	204	PHE	0	0.040	0.021	9.914	-1.881	-1.881	0.000	0.000	0.000	0.000
10	A	205	LYS	1	0.849	0.913	11.167	-22.203	-22.203	0.000	0.000	0.000	0.000
11	A	206	GLU	-1	-0.904	-0.928	11.993	19.919	19.919	0.000	0.000	0.000	0.000
12	A	207	ILE	0	-0.030	-0.027	14.061	-0.984	-0.984	0.000	0.000	0.000	0.000
13	A	208	LYS	1	0.900	0.986	16.067	-14.962	-14.962	0.000	0.000	0.000	0.000
14	A	209	ASP	-1	-0.784	-0.862	17.613	13.966	13.966	0.000	0.000	0.000	0.000
15	A	210	LYS	1	0.918	0.925	21.294	-12.075	-12.075	0.000	0.000	0.000	0.000
16	A	211	TRP	0	-0.020	0.001	22.625	-0.331	-0.331	0.000	0.000	0.000	0.000
17	A	212	VAL	0	-0.026	0.016	19.336	-0.193	-0.193	0.000	0.000	0.000	0.000
18	A	213	THR	0	0.017	-0.016	22.388	0.107	0.107	0.000	0.000	0.000	0.000
19	A	214	ASP	-1	-0.845	-0.944	21.145	13.396	13.396	0.000	0.000	0.000	0.000
20	A	215	LYS	1	0.919	0.959	20.912	-11.618	-11.618	0.000	0.000	0.000	0.000
21	A	216	GLN	0	0.066	0.040	21.327	0.371	0.371	0.000	0.000	0.000	0.000
22	A	217	ALA	0	-0.015	-0.019	17.391	0.823	0.823	0.000	0.000	0.000	0.000
23	A	218	ASP	-1	-0.900	-0.945	16.551	15.843	15.843	0.000	0.000	0.000	0.000
24	A	219	GLU	-1	-0.841	-0.927	17.081	14.305	14.305	0.000	0.000	0.000	0.000
25	A	220	PHE	0	-0.043	0.000	12.806	1.060	1.060	0.000	0.000	0.000	0.000
26	A	221	ILE	0	0.003	-0.006	11.135	1.673	1.673	0.000	0.000	0.000	0.000
27	A	222	GLU	-1	-0.870	-0.892	12.474	17.217	17.217	0.000	0.000	0.000	0.000
28	A	223	THR	0	-0.042	-0.038	13.832	0.899	0.899	0.000	0.000	0.000	0.000
29	A	224	ALA	0	0.034	0.021	10.466	0.460	0.460	0.000	0.000	0.000	0.000
30	A	225	ASP	-1	-0.796	-0.882	8.607	33.155	33.155	0.000	0.000	0.000	0.000
31	A	226	LYS	1	0.933	0.979	10.841	-16.099	-16.099	0.000	0.000	0.000	0.000
32	A	227	TYR	0	-0.016	-0.018	13.183	-0.365	-0.365	0.000	0.000	0.000	0.000
33	A	228	ALA	0	-0.019	-0.004	8.543	0.235	0.235	0.000	0.000	0.000	0.000
34	A	229	ASP	-1	-0.818	-0.904	10.517	22.627	22.627	0.000	0.000	0.000	0.000
35	A	230	LYS	1	0.864	0.934	12.862	-17.685	-17.685	0.000	0.000	0.000	0.000
36	A	231	ALA	0	-0.002	-0.007	11.843	-0.928	-0.928	0.000	0.000	0.000	0.000
37	A	232	VAL	0	-0.021	-0.009	10.809	-0.324	-0.324	0.000	0.000	0.000	0.000
38	A	233	GLN	0	-0.037	-0.016	13.587	-1.828	-1.828	0.000	0.000	0.000	0.000
39	A	234	MET	0	-0.037	0.007	17.113	-1.036	-1.036	0.000	0.000	0.000	0.000
40	A	235	SER	0	-0.076	-0.033	16.237	-0.997	-0.997	0.000	0.000	0.000	0.000
41	A	236	ALA	0	-0.051	-0.012	15.190	-0.589	-0.589	0.000	0.000	0.000	0.000
42	A	237	VAL	0	-0.051	-0.042	9.400	1.016	1.016	0.000	0.000	0.000	0.000
43	A	238	ALA	0	-0.010	0.005	10.878	-1.392	-1.392	0.000	0.000	0.000	0.000
44	A	239	SER	0	0.000	-0.008	7.299	2.355	2.355	0.000	0.000	0.000	0.000
45	A	240	ARG	1	0.902	0.902	7.284	-26.017	-26.017	0.000	0.000	0.000	0.000
46	A	241	ALA	0	0.005	0.000	2.898	-1.499	0.880	0.418	-1.417	-1.380	0.015
47	A	242	GLU	-1	-0.902	-0.946	3.689	41.897	42.373	0.029	-0.090	-0.415	0.001
48	A	243	TYR	0	0.038	0.027	6.318	-2.122	-2.122	0.000	0.000	0.000	0.000
49	A	244	TYR	0	0.003	-0.040	3.363	-6.465	-5.566	0.035	-0.331	-0.603	0.002
50	A	245	ARG	1	0.893	0.927	1.707	-116.902	-117.899	15.973	-8.163	-6.811	0.096
51	A	246	MET	0	-0.022	0.026	5.463	-7.756	-7.745	-0.001	-0.002	-0.008	0.000
52	A	247	TYR	0	0.019	-0.011	8.434	-2.789	-2.789	0.000	0.000	0.000	0.000
53	A	248	VAL	0	-0.037	-0.014	5.293	-3.710	-3.710	0.000	0.000	0.000	0.000
54	A	249	SER	0	-0.070	-0.034	8.523	-3.755	-3.755	0.000	0.000	0.000	0.000
55	A	250	ARG	1	0.855	0.932	10.781	-24.852	-24.852	0.000	0.000	0.000	0.000
56	A	251	LYS	1	0.965	1.000	13.000	-22.114	-22.114	0.000	0.000	0.000	0.000
57	A	252	TYR	0	-0.012	-0.017	12.691	2.368	2.368	0.000	0.000	0.000	0.000
58	A	253	GLN	0	0.003	0.001	13.986	-1.327	-1.327	0.000	0.000	0.000	0.000
59	A	254	TYR	0	0.083	0.042	14.757	1.424	1.424	0.000	0.000	0.000	0.000
60	A	255	LYS	1	0.918	0.944	16.425	-18.317	-18.317	0.000	0.000	0.000	0.000
61	A	256	LYS	1	0.926	0.939	19.037	-12.554	-12.554	0.000	0.000	0.000	0.000
62	A	257	GLU	-1	-0.874	-0.930	21.339	14.775	14.775	0.000	0.000	0.000	0.000
63	A	258	PHE	0	0.046	0.026	19.101	-0.438	-0.438	0.000	0.000	0.000	0.000
64	A	259	VAL	0	0.040	0.008	20.951	-0.492	-0.492	0.000	0.000	0.000	0.000
65	A	260	GLU	-1	-0.853	-0.903	23.082	11.018	11.018	0.000	0.000	0.000	0.000
66	A	261	LYS	1	0.955	0.975	24.349	-13.066	-13.066	0.000	0.000	0.000	0.000
67	A	262	LEU	0	-0.028	0.000	21.753	-0.415	-0.415	0.000	0.000	0.000	0.000
68	A	263	LYS	1	0.841	0.891	25.374	-11.771	-11.771	0.000	0.000	0.000	0.000
69	A	264	GLN	0	0.012	0.017	28.360	-0.359	-0.359	0.000	0.000	0.000	0.000
70	A	265	VAL	0	0.095	0.048	27.920	-0.361	-0.361	0.000	0.000	0.000	0.000
71	A	266	TYR	0	-0.021	-0.021	25.612	-0.373	-0.373	0.000	0.000	0.000	0.000
72	A	267	LYS	1	0.837	0.915	31.109	-10.682	-10.682	0.000	0.000	0.000	0.000
73	A	268	GLU	-1	-0.989	-0.976	33.273	9.346	9.346	0.000	0.000	0.000	0.000
74	A	269	SER	0	-0.013	-0.016	34.619	-0.370	-0.370	0.000	0.000	0.000	0.000
75	A	270	GLY	0	0.003	0.015	34.829	-0.179	-0.179	0.000	0.000	0.000	0.000
76	A	271	ALA	0	-0.026	-0.009	31.570	0.297	0.297	0.000	0.000	0.000	0.000
77	A	272	SER	0	-0.052	-0.053	31.624	-0.548	-0.548	0.000	0.000	0.000	0.000
78	A	273	HIS	0	-0.025	-0.027	29.662	0.196	0.196	0.000	0.000	0.000	0.000
79	A	274	VAL	0	0.025	0.025	31.669	-0.359	-0.359	0.000	0.000	0.000	0.000
80	A	275	THR	0	-0.022	-0.010	32.300	0.318	0.318	0.000	0.000	0.000	0.000
81	A	276	SER	0	0.032	0.003	34.792	-0.293	-0.293	0.000	0.000	0.000	0.000
82	A	277	LYS	1	0.900	0.937	37.212	-7.225	-7.225	0.000	0.000	0.000	0.000
83	A	278	LYS	1	0.960	0.983	36.084	-8.829	-8.829	0.000	0.000	0.000	0.000
84	A	279	ASP	-1	-0.841	-0.921	34.651	9.238	9.238	0.000	0.000	0.000	0.000
85	A	280	LEU	0	0.003	0.013	37.216	0.007	0.007	0.000	0.000	0.000	0.000
86	A	281	MET	0	-0.012	-0.011	39.223	-0.081	-0.081	0.000	0.000	0.000	0.000
87	A	282	LEU	0	-0.010	-0.004	36.597	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	283	ALA	0	-0.044	-0.019	37.759	0.038	0.038	0.000	0.000	0.000	0.000
89	A	284	PHE	0	-0.032	-0.028	39.142	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	285	ASP	-1	-0.843	-0.916	42.872	7.031	7.031	0.000	0.000	0.000	0.000
91	A	286	ASP	-1	-0.813	-0.867	37.808	8.422	8.422	0.000	0.000	0.000	0.000
92	A	287	ALA	0	0.053	0.014	40.860	0.120	0.120	0.000	0.000	0.000	0.000
93	A	288	LYS	1	0.822	0.889	35.840	-8.620	-8.620	0.000	0.000	0.000	0.000
94	A	289	ARG	1	0.870	0.931	35.319	-8.758	-8.758	0.000	0.000	0.000	0.000
95	A	290	LYS	1	0.905	0.974	38.248	-7.824	-7.824	0.000	0.000	0.000	0.000
96	A	291	SER	0	0.001	0.001	41.152	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	292	THR	0	-0.021	-0.018	37.202	0.047	0.047	0.000	0.000	0.000	0.000
98	A	293	ILE	0	0.004	0.026	35.607	0.082	0.082	0.000	0.000	0.000	0.000
99	A	294	GLY	0	0.049	0.013	32.547	0.099	0.099	0.000	0.000	0.000	0.000
100	A	295	ARG	1	0.885	0.950	27.624	-11.555	-11.555	0.000	0.000	0.000	0.000
101	A	296	GLN	0	0.043	0.025	32.274	0.016	0.016	0.000	0.000	0.000	0.000
102	A	297	GLU	-1	-0.830	-0.902	31.897	9.742	9.742	0.000	0.000	0.000	0.000
103	A	298	ASN	0	-0.060	-0.050	28.121	0.582	0.582	0.000	0.000	0.000	0.000
104	A	299	GLY	0	-0.043	-0.008	28.240	0.428	0.428	0.000	0.000	0.000	0.000
105	A	300	LEU	0	-0.006	0.003	30.087	-0.116	-0.116	0.000	0.000	0.000	0.000
106	A	301	PHE	0	-0.009	0.003	21.957	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	302	VAL	0	-0.058	-0.014	26.880	-0.499	-0.499	0.000	0.000	0.000	0.000
108	A	303	THR	0	0.071	0.028	25.858	0.448	0.448	0.000	0.000	0.000	0.000
109	A	304	SER	0	-0.030	-0.058	27.829	-0.589	-0.589	0.000	0.000	0.000	0.000
110	A	305	PHE	0	-0.017	-0.031	29.968	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	306	ALA	0	0.001	-0.008	32.078	-0.140	-0.140	0.000	0.000	0.000	0.000
112	A	307	GLU	-1	-0.742	-0.813	25.730	12.296	12.296	0.000	0.000	0.000	0.000
113	A	308	ASP	-1	-0.687	-0.808	30.417	10.327	10.327	0.000	0.000	0.000	0.000
114	A	309	MET	0	-0.073	-0.013	32.225	-0.163	-0.163	0.000	0.000	0.000	0.000
115	A	310	ALA	0	-0.011	-0.010	32.050	-0.184	-0.184	0.000	0.000	0.000	0.000
116	A	311	LEU	0	0.008	0.019	27.676	-0.138	-0.138	0.000	0.000	0.000	0.000
117	A	312	LEU	0	-0.006	-0.022	31.736	-0.085	-0.085	0.000	0.000	0.000	0.000
118	A	313	PHE	0	-0.037	-0.017	34.386	-0.272	-0.272	0.000	0.000	0.000	0.000
119	A	314	THR	0	-0.058	-0.022	36.508	0.222	0.222	0.000	0.000	0.000	0.000
120	A	315	ASP	-1	-0.861	-0.924	36.986	8.537	8.537	0.000	0.000	0.000	0.000
121	A	316	GLN	0	-0.081	-0.059	39.660	-0.190	-0.190	0.000	0.000	0.000	0.000
122	A	317	GLY	0	0.009	0.001	41.621	-0.200	-0.200	0.000	0.000	0.000	0.000
123	A	318	LYS	1	0.853	0.931	42.563	-6.964	-6.964	0.000	0.000	0.000	0.000
124	A	319	LEU	0	-0.004	0.001	38.232	0.233	0.233	0.000	0.000	0.000	0.000
125	A	320	LYS	1	0.854	0.927	33.879	-9.450	-9.450	0.000	0.000	0.000	0.000
126	A	321	SER	0	0.001	-0.001	38.171	-0.164	-0.164	0.000	0.000	0.000	0.000
127	A	322	ALA	0	0.020	0.005	37.186	0.228	0.228	0.000	0.000	0.000	0.000
128	A	323	ASP	-1	-0.840	-0.947	35.990	8.878	8.878	0.000	0.000	0.000	0.000
129	A	324	GLN	0	-0.006	0.007	34.232	0.278	0.278	0.000	0.000	0.000	0.000
130	A	325	ILE	0	0.014	0.008	32.512	0.381	0.381	0.000	0.000	0.000	0.000
131	A	326	GLU	-1	-0.800	-0.903	31.443	9.228	9.228	0.000	0.000	0.000	0.000
132	A	327	ASN	0	-0.033	-0.013	29.001	0.686	0.686	0.000	0.000	0.000	0.000
133	A	328	ILE	0	-0.033	-0.009	28.096	0.424	0.424	0.000	0.000	0.000	0.000
134	A	329	LYS	1	0.750	0.844	26.945	-10.704	-10.704	0.000	0.000	0.000	0.000
135	A	330	GLY	0	-0.013	0.009	25.484	0.323	0.323	0.000	0.000	0.000	0.000
136	A	331	VAL	0	-0.103	-0.042	26.551	0.144	0.144	0.000	0.000	0.000	0.000
137	A	332	ASP	-1	-0.941	-0.970	29.315	10.405	10.405	0.000	0.000	0.000	0.000
138	A	333	SER	0	-0.032	-0.021	31.568	-0.260	-0.260	0.000	0.000	0.000	0.000
139	A	334	GLY	0	0.023	-0.002	34.430	-0.114	-0.114	0.000	0.000	0.000	0.000
140	A	335	LYS	1	0.838	0.930	32.119	-10.057	-10.057	0.000	0.000	0.000	0.000
141	A	336	TYR	0	-0.026	-0.038	32.255	0.044	0.044	0.000	0.000	0.000	0.000
142	A	337	SER	0	-0.029	-0.013	37.966	-0.242	-0.242	0.000	0.000	0.000	0.000
143	A	338	ASP	-1	-0.892	-0.922	41.051	7.415	7.415	0.000	0.000	0.000	0.000
144	A	339	GLY	0	-0.009	-0.010	41.916	-0.090	-0.090	0.000	0.000	0.000	0.000
145	A	340	VAL	0	0.032	0.015	35.985	0.156	0.156	0.000	0.000	0.000	0.000
146	A	341	TYR	0	-0.013	-0.017	38.292	-0.160	-0.160	0.000	0.000	0.000	0.000
147	A	342	GLN	0	0.047	0.013	35.165	0.021	0.021	0.000	0.000	0.000	0.000
148	A	343	TYR	0	-0.030	-0.007	34.446	-0.379	-0.379	0.000	0.000	0.000	0.000
149	A	344	GLU	-1	-0.810	-0.911	35.562	8.340	8.340	0.000	0.000	0.000	0.000
150	A	345	TYR	0	-0.024	-0.031	33.595	-0.217	-0.217	0.000	0.000	0.000	0.000
151	A	346	ASP	-1	-0.690	-0.862	36.738	8.069	8.069	0.000	0.000	0.000	0.000
152	A	347	SER	0	-0.006	-0.010	37.295	0.125	0.125	0.000	0.000	0.000	0.000
153	A	348	GLU	-1	-0.936	-0.979	37.936	7.520	7.520	0.000	0.000	0.000	0.000
154	A	349	LEU	0	0.006	0.016	38.065	0.110	0.110	0.000	0.000	0.000	0.000
155	A	350	THR	0	-0.030	-0.020	33.190	0.255	0.255	0.000	0.000	0.000	0.000
156	A	351	LYS	1	0.854	0.926	35.135	-8.391	-8.391	0.000	0.000	0.000	0.000
157	A	352	ASN	0	-0.026	-0.021	36.896	0.101	0.101	0.000	0.000	0.000	0.000
158	A	353	ILE	0	0.020	0.017	33.087	0.009	0.009	0.000	0.000	0.000	0.000
159	A	354	ASP	-1	-0.787	-0.905	31.309	10.680	10.680	0.000	0.000	0.000	0.000
160	A	355	LYS	1	0.852	0.935	33.490	-8.008	-8.008	0.000	0.000	0.000	0.000
161	A	356	LEU	0	-0.032	-0.002	36.097	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	357	GLY	0	-0.007	0.020	31.900	0.074	0.074	0.000	0.000	0.000	0.000
163	A	358	TYR	0	-0.024	-0.036	31.174	0.160	0.160	0.000	0.000	0.000	0.000
164	A	359	ILE	0	-0.015	0.004	26.738	0.078	0.078	0.000	0.000	0.000	0.000
165	A	360	ARG	1	0.886	0.956	24.987	-11.103	-11.103	0.000	0.000	0.000	0.000
166	A	361	THR	0	0.005	0.000	20.083	-0.115	-0.115	0.000	0.000	0.000	0.000
167	A	362	ALA	0	0.024	0.022	19.942	-0.237	-0.237	0.000	0.000	0.000	0.000
168	A	363	SER	0	-0.010	-0.025	17.413	1.544	1.544	0.000	0.000	0.000	0.000
169	A	364	GLY	0	0.004	-0.004	16.493	-0.645	-0.645	0.000	0.000	0.000	0.000
170	A	365	ASP	-1	-0.926	-0.960	17.348	15.608	15.608	0.000	0.000	0.000	0.000
171	A	366	THR	0	-0.029	-0.005	20.652	-0.901	-0.901	0.000	0.000	0.000	0.000
172	A	367	PRO	0	0.051	0.015	22.771	0.089	0.089	0.000	0.000	0.000	0.000
173	A	368	GLY	0	-0.080	-0.070	25.501	-0.207	-0.207	0.000	0.000	0.000	0.000
174	A	369	ALA	0	-0.006	0.022	19.839	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	370	ASN	0	-0.012	-0.014	20.327	0.157	0.157	0.000	0.000	0.000	0.000
176	A	371	SER	0	-0.014	-0.036	16.581	0.877	0.877	0.000	0.000	0.000	0.000
177	A	372	LEU	0	0.008	0.010	16.054	1.326	1.326	0.000	0.000	0.000	0.000
178	A	373	ASN	0	-0.021	0.004	17.850	-0.405	-0.405	0.000	0.000	0.000	0.000
179	A	374	ILE	0	-0.017	-0.020	13.227	1.522	1.522	0.000	0.000	0.000	0.000
180	A	375	PRO	0	-0.027	0.005	10.431	-1.041	-1.041	0.000	0.000	0.000	0.000
181	A	376	GLY	0	0.051	-0.008	13.612	0.059	0.059	0.000	0.000	0.000	0.000
182	A	377	CYS	0	-0.089	-0.029	15.367	-1.061	-1.061	0.000	0.000	0.000	0.000
183	A	378	GLN	0	0.000	-0.010	14.335	-1.589	-1.589	0.000	0.000	0.000	0.000
184	A	379	THR	0	0.068	0.056	18.354	0.874	0.874	0.000	0.000	0.000	0.000
185	A	380	TRP	0	0.022	0.022	16.408	-0.112	-0.112	0.000	0.000	0.000	0.000
186	A	381	SER	0	0.015	0.007	19.245	-0.589	-0.589	0.000	0.000	0.000	0.000
187	A	382	GLY	0	0.048	0.017	21.045	-0.453	-0.453	0.000	0.000	0.000	0.000
188	A	383	LYS	1	0.839	0.894	20.095	-13.757	-13.757	0.000	0.000	0.000	0.000
189	A	384	HIS	0	-0.031	-0.009	21.137	0.357	0.357	0.000	0.000	0.000	0.000
190	A	385	ILE	0	0.017	0.015	16.818	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	386	GLU	-1	-0.892	-0.961	20.906	14.141	14.141	0.000	0.000	0.000	0.000
192	A	387	ASN	0	-0.009	0.001	23.771	-0.756	-0.756	0.000	0.000	0.000	0.000
193	A	388	SER	0	-0.072	-0.041	20.206	0.020	0.020	0.000	0.000	0.000	0.000
194	A	389	GLU	-1	-0.835	-0.889	22.507	11.468	11.468	0.000	0.000	0.000	0.000
195	A	390	SER	0	-0.078	-0.054	22.019	0.698	0.698	0.000	0.000	0.000	0.000
196	A	391	GLU	-1	-0.877	-0.945	19.873	15.172	15.172	0.000	0.000	0.000	0.000
197	A	392	LEU	0	-0.037	-0.026	22.187	0.562	0.562	0.000	0.000	0.000	0.000
198	A	393	ILE	0	-0.025	0.001	23.511	-0.219	-0.219	0.000	0.000	0.000	0.000
199	A	394	PHE	0	0.025	0.008	26.772	-0.115	-0.115	0.000	0.000	0.000	0.000
200	A	395	PRO	0	-0.002	0.001	30.450	0.104	0.104	0.000	0.000	0.000	0.000
201	A	396	SER	0	0.009	-0.003	33.004	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	397	ILE	0	0.001	0.011	35.011	-0.189	-0.189	0.000	0.000	0.000	0.000
203	A	398	SER	0	-0.005	-0.010	38.620	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	399	VAL	0	-0.011	-0.008	41.235	-0.127	-0.127	0.000	0.000	0.000	0.000
205	A	400	LYS	1	0.907	0.928	43.631	-6.772	-6.772	0.000	0.000	0.000	0.000
206	A	401	ASP	-1	-0.860	-0.895	45.845	6.438	6.438	0.000	0.000	0.000	0.000
207	A	402	LEU	0	-0.001	0.000	45.341	-0.164	-0.164	0.000	0.000	0.000	0.000
208	A	403	LYS	1	0.885	0.929	47.538	-6.256	-6.256	0.000	0.000	0.000	0.000
209	A	404	SER	0	0.039	0.011	45.200	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	405	LYS	1	0.990	0.974	46.907	-6.039	-6.039	0.000	0.000	0.000	0.000
211	A	406	ALA	0	-0.024	-0.013	49.836	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	407	VAL	0	0.034	0.028	44.572	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	408	LEU	0	0.034	0.017	44.163	0.022	0.022	0.000	0.000	0.000	0.000
214	A	409	ALA	0	-0.006	0.006	47.863	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	410	GLU	-1	-0.808	-0.895	50.032	6.124	6.124	0.000	0.000	0.000	0.000
216	A	411	ILE	0	-0.044	-0.015	44.198	0.002	0.002	0.000	0.000	0.000	0.000
217	A	412	ASP	-1	-0.891	-0.937	48.374	6.741	6.741	0.000	0.000	0.000	0.000
218	A	413	ALA	0	-0.066	-0.022	50.400	-0.081	-0.081	0.000	0.000	0.000	0.000
219	A	414	LYS	1	0.791	0.874	50.917	-6.170	-6.170	0.000	0.000	0.000	0.000
220	A	415	GLY	0	0.025	0.027	47.722	0.015	0.015	0.000	0.000	0.000	0.000
221	A	416	TYR	0	-0.057	-0.052	45.232	0.228	0.228	0.000	0.000	0.000	0.000
222	A	417	PHE	0	0.076	0.041	44.850	-0.163	-0.163	0.000	0.000	0.000	0.000
223	A	418	GLU	-1	-0.847	-0.923	44.943	7.063	7.063	0.000	0.000	0.000	0.000
224	A	419	ILE	0	-0.025	0.003	43.574	-0.146	-0.146	0.000	0.000	0.000	0.000
225	A	420	ILE	0	0.017	-0.004	44.500	0.147	0.147	0.000	0.000	0.000	0.000
226	A	421	ASP	-1	-0.867	-0.932	44.940	6.828	6.828	0.000	0.000	0.000	0.000
227	A	422	PRO	0	-0.007	0.009	41.242	-0.110	-0.110	0.000	0.000	0.000	0.000
228	A	423	THR	0	-0.035	-0.021	42.200	0.015	0.015	0.000	0.000	0.000	0.000
229	A	424	ILE	0	-0.005	0.000	36.357	0.102	0.102	0.000	0.000	0.000	0.000
230	A	425	ILE	0	-0.036	-0.021	35.751	-0.209	-0.209	0.000	0.000	0.000	0.000
231	A	426	ALA	0	0.002	0.022	34.579	0.294	0.294	0.000	0.000	0.000	0.000
232	A	427	PRO	0	0.046	0.021	30.264	-0.055	-0.055	0.000	0.000	0.000	0.000
233	A	428	ASN	0	-0.066	-0.053	32.370	0.181	0.181	0.000	0.000	0.000	0.000
234	A	429	GLY	0	0.061	0.014	34.728	-0.171	-0.171	0.000	0.000	0.000	0.000
235	A	430	ASP	-1	-0.893	-0.910	36.761	7.950	7.950	0.000	0.000	0.000	0.000
236	A	431	HIS	0	-0.065	-0.047	39.307	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	432	LYS	1	0.909	0.937	40.498	-7.871	-7.871	0.000	0.000	0.000	0.000
238	A	433	LYS	1	0.888	0.955	41.587	-6.738	-6.738	0.000	0.000	0.000	0.000
239	A	434	VAL	0	0.012	0.002	39.226	0.035	0.035	0.000	0.000	0.000	0.000
240	A	435	THR	0	0.005	0.014	42.443	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	436	GLY	0	0.057	0.021	42.222	0.213	0.213	0.000	0.000	0.000	0.000
242	A	437	ARG	1	0.863	0.924	42.293	-7.038	-7.038	0.000	0.000	0.000	0.000
243	A	438	PHE	0	0.035	0.015	36.642	0.199	0.199	0.000	0.000	0.000	0.000
244	A	439	LYS	1	0.850	0.935	40.768	-7.414	-7.414	0.000	0.000	0.000	0.000
245	A	440	ILE	0	-0.021	-0.014	40.274	0.245	0.245	0.000	0.000	0.000	0.000
246	A	441	LYS	1	0.853	0.916	39.556	-8.294	-8.294	0.000	0.000	0.000	0.000
247	A	442	LYS	1	0.868	0.940	41.039	-6.775	-6.775	0.000	0.000	0.000	0.000
248	A	443	MET	0	-0.034	-0.003	36.268	-0.060	-0.060	0.000	0.000	0.000	0.000
249	A	444	GLN	0	-0.017	-0.015	41.440	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	445	ASP	-1	-0.812	-0.881	43.441	7.220	7.220	0.000	0.000	0.000	0.000

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