FMO DATABASE

FMODB ID: 82QVY

Calculation Name: 3P5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CWY8

Base Structure: X-ray

Registration Date: 2023-03-14

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	265
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3284319.587226
FMO2-HF: Nuclear repulsion	3180868.033598
FMO2-HF: Total energy	-103451.553629
FMO2-MP2: Total energy	-103753.367463

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:10:ASN)

Summations of interaction energy for fragment #1(A:10:ASN)

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.
-5.841	-1.685	0.957	-2.057	-3.057	-0.008

Interaction energy analysis for fragmet #1(A:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.004

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	12	GLY	0	0.002	0.015	3.921	-2.903	-1.284	-0.003	-0.670	-0.946	0.004
4	A	13	ARG	1	0.890	0.947	5.143	1.550	1.862	-0.001	-0.028	-0.283	0.000
5	A	14	CYS	0	0.011	-0.006	2.396	-5.181	-3.103	0.953	-1.339	-1.693	-0.012
6	A	15	ARG	1	0.913	0.996	3.759	2.513	2.660	0.008	-0.020	-0.135	0.000
7	A	16	LEU	0	-0.013	-0.003	6.486	0.037	0.037	0.000	0.000	0.000	0.000
8	A	17	SER	0	0.023	-0.020	9.032	0.108	0.108	0.000	0.000	0.000	0.000
9	A	18	SER	0	0.029	0.050	12.208	0.032	0.032	0.000	0.000	0.000	0.000
10	A	19	PRO	0	-0.035	-0.011	15.705	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	20	VAL	0	0.048	0.017	17.558	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	21	PRO	0	0.033	0.038	19.805	0.046	0.046	0.000	0.000	0.000	0.000
13	A	22	ALA	0	0.039	-0.013	23.336	0.007	0.007	0.000	0.000	0.000	0.000
14	A	23	VAL	0	0.021	0.011	25.876	0.010	0.010	0.000	0.000	0.000	0.000
15	A	24	CYS	0	0.006	0.007	23.434	0.007	0.007	0.000	0.000	0.000	0.000
16	A	25	LEU	0	0.000	0.029	21.935	0.001	0.001	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.819	0.914	25.693	0.203	0.203	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.818	-0.891	29.423	-0.203	-0.203	0.000	0.000	0.000	0.000
19	A	28	PRO	0	0.009	0.022	28.582	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	29	CYS	0	-0.040	-0.017	25.311	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	30	VAL	0	0.018	0.017	26.745	0.006	0.006	0.000	0.000	0.000	0.000
22	A	31	LEU	0	0.011	-0.013	19.449	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	32	GLY	0	-0.014	-0.010	22.140	0.030	0.030	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.027	-0.021	18.096	-0.061	-0.061	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.791	-0.899	18.838	-0.539	-0.539	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.959	-0.990	16.486	-0.794	-0.794	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.018	0.005	16.333	0.095	0.095	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.017	0.017	15.803	-0.114	-0.114	0.000	0.000	0.000	0.000
29	A	38	ARG	1	1.009	0.992	16.545	0.507	0.507	0.000	0.000	0.000	0.000
30	A	39	GLY	0	0.020	-0.007	18.635	0.002	0.002	0.000	0.000	0.000	0.000
31	A	40	PRO	0	-0.026	-0.002	17.570	0.051	0.051	0.000	0.000	0.000	0.000
32	A	41	VAL	0	0.022	0.016	18.476	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.039	0.020	16.113	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.069	0.036	12.432	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	44	PRO	0	0.007	0.004	9.284	0.099	0.099	0.000	0.000	0.000	0.000
36	A	45	MET	0	-0.049	-0.011	11.393	0.307	0.307	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.037	-0.015	11.150	-0.319	-0.319	0.000	0.000	0.000	0.000
38	A	47	TYR	0	0.071	0.030	12.124	0.225	0.225	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.024	-0.017	13.090	-0.170	-0.170	0.000	0.000	0.000	0.000
40	A	49	ILE	0	-0.013	-0.005	15.432	0.080	0.080	0.000	0.000	0.000	0.000
41	A	50	CYS	0	-0.017	0.010	17.634	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	51	TYR	0	0.028	0.001	17.780	0.048	0.048	0.000	0.000	0.000	0.000
43	A	52	CYS	0	0.061	0.017	22.536	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	53	PRO	0	-0.022	-0.008	25.713	0.006	0.006	0.000	0.000	0.000	0.000
45	A	54	LEU	0	0.003	-0.007	28.866	0.002	0.002	0.000	0.000	0.000	0.000
46	A	55	SER	0	-0.073	-0.062	31.602	0.002	0.002	0.000	0.000	0.000	0.000
47	A	56	ARG	1	0.834	0.900	30.132	0.235	0.235	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.029	0.012	29.126	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.002	0.004	31.945	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	59	ASP	-1	-0.852	-0.905	31.051	-0.230	-0.230	0.000	0.000	0.000	0.000
51	A	60	LEU	0	0.031	-0.001	26.211	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.943	-0.978	30.116	-0.272	-0.272	0.000	0.000	0.000	0.000
53	A	62	ALA	0	-0.016	0.002	32.868	0.004	0.004	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.039	-0.016	27.377	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.893	0.960	28.134	0.258	0.258	0.000	0.000	0.000	0.000
56	A	65	VAL	0	-0.061	-0.025	28.778	0.020	0.020	0.000	0.000	0.000	0.000
57	A	66	ALA	0	0.070	-0.016	30.400	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	67	DAS	0	-0.747	-0.709	33.256	0.026	0.026	0.000	0.000	0.000	0.000
59	A	68	SER	-1	-0.087	-0.151	31.371	-0.289	-0.289	0.000	0.000	0.000	0.000
60	A	69	LYS	1	0.692	0.841	25.298	0.378	0.378	0.000	0.000	0.000	0.000
61	A	70	THR	0	-0.082	-0.029	27.278	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.008	0.021	26.628	0.016	0.016	0.000	0.000	0.000	0.000
63	A	72	THR	0	0.021	-0.005	26.679	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.862	-0.938	21.900	-0.493	-0.493	0.000	0.000	0.000	0.000
65	A	74	ASN	0	-0.012	-0.011	23.720	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.837	-0.938	26.058	-0.305	-0.305	0.000	0.000	0.000	0.000
67	A	76	ARG	1	0.871	0.939	21.613	0.526	0.526	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.920	-0.953	20.369	-0.584	-0.584	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.917	0.960	22.790	0.305	0.305	0.000	0.000	0.000	0.000
70	A	79	LEU	0	0.008	-0.004	25.658	0.009	0.009	0.000	0.000	0.000	0.000
71	A	80	PHE	0	0.043	0.021	16.633	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	81	ALA	0	0.058	0.028	21.935	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.761	0.884	23.365	0.314	0.314	0.000	0.000	0.000	0.000
74	A	83	MET	0	-0.027	-0.016	22.829	0.003	0.003	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.976	-0.983	17.832	-0.602	-0.602	0.000	0.000	0.000	0.000
76	A	85	GLU	-1	-0.954	-0.963	21.843	-0.240	-0.240	0.000	0.000	0.000	0.000
77	A	86	ASP	-1	-0.867	-0.935	25.041	-0.312	-0.312	0.000	0.000	0.000	0.000
78	A	87	GLY	0	0.064	0.025	22.778	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	88	ASP	-1	-0.935	-0.967	23.528	-0.229	-0.229	0.000	0.000	0.000	0.000
80	A	89	PHE	0	-0.147	-0.103	25.942	0.016	0.016	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.036	0.027	22.184	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.019	0.013	20.029	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	92	TRP	0	-0.011	-0.007	12.659	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	93	ALA	0	-0.007	-0.016	12.527	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	94	LEU	0	-0.010	-0.007	10.471	0.043	0.043	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.809	-0.931	7.935	-2.952	-2.952	0.000	0.000	0.000	0.000
87	A	96	VAL	0	-0.019	-0.009	6.188	0.355	0.355	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.020	-0.018	6.405	-0.880	-0.880	0.000	0.000	0.000	0.000
89	A	98	SER	0	0.025	0.013	6.275	0.580	0.580	0.000	0.000	0.000	0.000
90	A	99	PRO	0	0.018	0.005	8.239	0.237	0.237	0.000	0.000	0.000	0.000
91	A	100	ASN	0	0.091	0.054	8.494	0.262	0.262	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.001	0.026	7.855	0.215	0.215	0.000	0.000	0.000	0.000
93	A	102	ILE	0	-0.019	-0.018	10.584	0.194	0.194	0.000	0.000	0.000	0.000
94	A	103	SER	0	-0.037	-0.024	13.440	0.150	0.150	0.000	0.000	0.000	0.000
95	A	104	THR	0	0.019	-0.042	12.504	0.055	0.055	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.030	-0.010	13.352	0.060	0.060	0.000	0.000	0.000	0.000
97	A	106	MET	0	-0.096	-0.037	15.683	0.029	0.029	0.000	0.000	0.000	0.000
98	A	107	LEU	0	-0.027	0.000	18.227	0.023	0.023	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.042	0.046	19.731	0.050	0.050	0.000	0.000	0.000	0.000
100	A	109	ARG	1	1.021	1.008	20.321	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	110	VAL	0	-0.080	-0.030	21.045	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.979	0.980	21.634	0.117	0.117	0.000	0.000	0.000	0.000
103	A	112	TYR	0	-0.027	-0.034	15.247	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	113	ASN	0	0.039	0.010	19.427	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.104	0.050	17.100	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	115	ASN	0	-0.010	0.017	18.588	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	116	SER	0	-0.006	0.008	20.059	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	117	LEU	0	0.054	0.041	12.573	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	118	SER	0	-0.096	-0.083	15.207	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	119	HIS	1	0.902	0.942	16.346	0.479	0.479	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.785	-0.863	15.528	-0.540	-0.540	0.000	0.000	0.000	0.000
112	A	121	THR	0	-0.037	-0.023	11.775	-0.135	-0.135	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.010	0.004	13.793	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	123	ALA	0	0.009	0.003	16.652	0.009	0.009	0.000	0.000	0.000	0.000
115	A	124	GLY	0	0.037	0.018	12.939	0.039	0.039	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.033	-0.015	11.225	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	126	ILE	0	0.025	0.012	14.083	0.044	0.044	0.000	0.000	0.000	0.000
118	A	127	GLN	0	-0.054	-0.045	15.408	0.052	0.052	0.000	0.000	0.000	0.000
119	A	128	TYR	0	-0.051	-0.025	12.212	0.015	0.015	0.000	0.000	0.000	0.000
120	A	129	ALA	0	0.016	0.005	14.637	0.055	0.055	0.000	0.000	0.000	0.000
121	A	130	LEU	0	0.010	0.001	17.728	0.049	0.049	0.000	0.000	0.000	0.000
122	A	131	ASP	-1	-0.858	-0.922	15.984	-0.401	-0.401	0.000	0.000	0.000	0.000
123	A	132	GLN	0	-0.131	-0.045	15.028	0.068	0.068	0.000	0.000	0.000	0.000
124	A	133	ASN	0	-0.045	-0.031	18.327	0.036	0.036	0.000	0.000	0.000	0.000
125	A	134	VAL	0	0.020	0.021	19.786	0.023	0.023	0.000	0.000	0.000	0.000
126	A	135	ASN	0	-0.028	-0.002	22.525	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.047	-0.039	21.941	0.006	0.006	0.000	0.000	0.000	0.000
128	A	137	THR	0	-0.034	-0.014	25.311	0.018	0.018	0.000	0.000	0.000	0.000
129	A	138	GLN	0	0.006	0.000	27.475	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.011	0.019	22.499	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	140	PHE	0	-0.005	0.005	24.940	0.027	0.027	0.000	0.000	0.000	0.000
132	A	141	VAL	0	-0.048	-0.041	21.695	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	142	ASP	-1	-0.744	-0.886	23.367	-0.408	-0.408	0.000	0.000	0.000	0.000
134	A	143	THR	0	-0.089	-0.055	23.512	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	144	VAL	0	0.000	0.007	24.339	0.013	0.013	0.000	0.000	0.000	0.000
136	A	145	GLY	0	-0.001	-0.005	27.047	0.010	0.010	0.000	0.000	0.000	0.000
137	A	146	MET	0	-0.027	-0.036	29.736	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	147	PRO	0	0.028	0.029	29.228	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.862	-0.936	29.335	-0.249	-0.249	0.000	0.000	0.000	0.000
140	A	149	THR	0	-0.008	-0.015	28.344	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	150	TYR	0	-0.027	-0.012	21.001	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	151	GLN	0	0.122	0.064	25.987	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	152	ALA	0	-0.008	0.015	28.113	0.002	0.002	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.901	0.940	24.351	0.305	0.305	0.000	0.000	0.000	0.000
145	A	154	LEU	0	0.018	0.013	20.591	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	155	GLN	0	-0.006	-0.028	24.455	0.001	0.001	0.000	0.000	0.000	0.000
147	A	156	GLN	0	-0.066	-0.031	27.289	0.017	0.017	0.000	0.000	0.000	0.000
148	A	157	HIS	0	-0.043	-0.022	19.009	0.027	0.027	0.000	0.000	0.000	0.000
149	A	158	PHE	0	-0.020	0.000	18.870	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	159	PRO	0	0.015	-0.006	24.838	0.007	0.007	0.000	0.000	0.000	0.000
151	A	160	GLY	0	-0.021	0.001	27.204	0.017	0.017	0.000	0.000	0.000	0.000
152	A	161	ILE	0	-0.026	-0.007	23.606	0.001	0.001	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.916	-0.917	28.266	-0.216	-0.216	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.021	-0.019	24.900	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	164	THR	0	-0.043	-0.029	27.563	0.023	0.023	0.000	0.000	0.000	0.000
156	A	165	VAL	0	-0.003	0.002	25.464	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.891	0.924	28.088	0.292	0.292	0.000	0.000	0.000	0.000
158	A	167	ALA	0	-0.013	-0.011	28.308	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	168	LYN	0	0.076	0.052	28.856	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	169	ALA	0	0.038	0.023	26.677	0.011	0.011	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.822	-0.908	25.456	-0.399	-0.399	0.000	0.000	0.000	0.000
162	A	171	SER	0	0.025	0.001	27.207	0.011	0.011	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.093	-0.040	30.576	0.023	0.023	0.000	0.000	0.000	0.000
164	A	173	PHE	0	0.021	-0.007	28.428	0.018	0.018	0.000	0.000	0.000	0.000
165	A	174	PRO	0	0.000	0.021	28.087	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	175	VAL	0	0.057	0.048	23.787	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	176	VAL	0	0.001	0.006	23.598	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	177	SER	0	0.008	0.009	23.503	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	178	ALA	0	0.023	0.006	23.109	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.035	-0.014	19.575	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	180	SER	0	0.028	0.000	19.080	-0.077	-0.077	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.033	-0.013	20.166	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	182	PHE	0	0.058	0.021	16.397	-0.052	-0.052	0.000	0.000	0.000	0.000
174	A	183	ALA	0	0.023	0.015	15.217	-0.121	-0.121	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.916	0.940	15.771	0.530	0.530	0.000	0.000	0.000	0.000
176	A	185	VAL	0	0.033	0.034	16.857	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	186	ALA	0	-0.024	-0.013	12.246	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	187	ARG	1	0.804	0.897	12.676	0.824	0.824	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.876	-0.964	14.200	-0.759	-0.759	0.000	0.000	0.000	0.000
180	A	189	LYS	1	0.934	0.966	13.299	1.010	1.010	0.000	0.000	0.000	0.000
181	A	190	ALA	0	-0.028	0.000	9.849	-0.047	-0.047	0.000	0.000	0.000	0.000
182	A	191	VAL	0	-0.035	-0.029	11.257	0.000	0.000	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.921	0.979	13.989	0.627	0.627	0.000	0.000	0.000	0.000
184	A	193	ASN	0	0.006	-0.002	10.045	0.248	0.248	0.000	0.000	0.000	0.000
185	A	194	TRP	0	0.000	0.009	11.570	0.084	0.084	0.000	0.000	0.000	0.000
186	A	195	GLN	0	0.035	0.000	12.684	0.132	0.132	0.000	0.000	0.000	0.000
187	A	196	PHE	0	-0.031	0.003	15.034	0.085	0.085	0.000	0.000	0.000	0.000
188	A	197	VAL	0	-0.004	-0.002	11.430	0.085	0.085	0.000	0.000	0.000	0.000
189	A	198	GLU	-1	-0.923	-0.970	14.846	-0.286	-0.286	0.000	0.000	0.000	0.000
190	A	199	ASN	0	-0.008	-0.010	16.935	0.084	0.084	0.000	0.000	0.000	0.000
191	A	200	LEU	0	-0.033	0.011	16.453	0.046	0.046	0.000	0.000	0.000	0.000
192	A	201	GLN	0	-0.102	-0.058	14.819	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	202	ASP	-1	-0.916	-0.952	18.983	-0.049	-0.049	0.000	0.000	0.000	0.000
194	A	203	LEU	0	-0.060	-0.021	17.496	0.016	0.016	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.901	-0.962	20.833	-0.256	-0.256	0.000	0.000	0.000	0.000
196	A	205	SER	0	0.018	-0.013	18.951	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	206	ASP	-1	-0.899	-0.939	20.476	-0.305	-0.305	0.000	0.000	0.000	0.000
198	A	207	TYR	0	-0.004	-0.014	17.594	0.001	0.001	0.000	0.000	0.000	0.000
199	A	208	GLY	0	0.021	0.002	22.537	0.026	0.026	0.000	0.000	0.000	0.000
200	A	209	SER	0	-0.040	-0.027	22.329	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	210	GLY	0	0.042	0.012	19.947	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	211	TYR	0	0.026	0.007	20.661	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	212	PRO	0	0.059	0.029	22.400	0.031	0.031	0.000	0.000	0.000	0.000
204	A	213	ASN	0	-0.021	-0.026	24.844	0.019	0.019	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.806	-0.909	25.952	-0.289	-0.289	0.000	0.000	0.000	0.000
206	A	215	PRO	0	-0.034	-0.020	27.551	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	216	LYS	1	0.938	0.984	26.054	0.283	0.283	0.000	0.000	0.000	0.000
208	A	217	THR	0	-0.012	0.002	22.126	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	218	LYS	1	0.896	0.948	24.609	0.257	0.257	0.000	0.000	0.000	0.000
210	A	219	ALA	0	-0.041	-0.016	26.645	0.010	0.010	0.000	0.000	0.000	0.000
211	A	220	TRP	0	-0.027	-0.008	17.835	0.005	0.005	0.000	0.000	0.000	0.000
212	A	221	LEU	0	0.000	0.000	20.632	0.008	0.008	0.000	0.000	0.000	0.000
213	A	222	ARG	1	0.965	0.983	23.614	0.193	0.193	0.000	0.000	0.000	0.000
214	A	223	LYS	1	0.897	0.968	25.941	0.217	0.217	0.000	0.000	0.000	0.000
215	A	224	HIS	1	0.807	0.901	20.595	0.249	0.249	0.000	0.000	0.000	0.000
216	A	225	VAL	0	0.028	0.011	21.820	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.853	-0.921	21.777	0.045	0.045	0.000	0.000	0.000	0.000
218	A	227	PRO	0	0.036	0.006	23.592	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	228	VAL	0	0.012	0.021	22.886	0.001	0.001	0.000	0.000	0.000	0.000
220	A	229	PHE	0	-0.054	-0.033	18.864	0.015	0.015	0.000	0.000	0.000	0.000
221	A	230	GLY	0	0.011	0.010	19.686	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	231	PHE	0	-0.022	-0.002	18.158	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	232	PRO	0	0.041	0.027	15.042	0.021	0.021	0.000	0.000	0.000	0.000
224	A	233	GLN	0	0.039	-0.008	9.150	-0.094	-0.094	0.000	0.000	0.000	0.000
225	A	234	PHE	0	-0.017	-0.016	12.043	-0.138	-0.138	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.022	0.003	13.128	-0.066	-0.066	0.000	0.000	0.000	0.000
227	A	236	ARG	1	0.724	0.871	14.327	0.930	0.930	0.000	0.000	0.000	0.000
228	A	237	PHE	0	0.105	0.028	15.681	0.044	0.044	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.004	0.005	17.681	0.039	0.039	0.000	0.000	0.000	0.000
230	A	239	TRP	0	-0.064	-0.023	18.363	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	240	SER	0	0.053	0.021	21.735	0.016	0.016	0.000	0.000	0.000	0.000
232	A	241	THR	0	-0.039	-0.025	24.326	0.023	0.023	0.000	0.000	0.000	0.000
233	A	242	ALA	0	0.016	0.010	20.978	0.018	0.018	0.000	0.000	0.000	0.000
234	A	243	GLN	0	0.019	-0.010	21.811	0.045	0.045	0.000	0.000	0.000	0.000
235	A	244	ALA	0	0.064	0.033	24.835	0.022	0.022	0.000	0.000	0.000	0.000
236	A	245	ILE	0	-0.080	-0.027	25.155	0.013	0.013	0.000	0.000	0.000	0.000
237	A	246	LEU	0	0.017	0.019	21.400	0.013	0.013	0.000	0.000	0.000	0.000
238	A	247	GLU	-1	-0.933	-0.960	25.914	-0.108	-0.108	0.000	0.000	0.000	0.000
239	A	248	LYS	1	0.779	0.870	29.308	0.156	0.156	0.000	0.000	0.000	0.000
240	A	249	GLU	-1	-0.911	-0.984	27.733	-0.134	-0.134	0.000	0.000	0.000	0.000
241	A	250	ALA	0	-0.049	0.001	25.339	0.005	0.005	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.952	-0.971	27.386	0.007	0.007	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.946	-0.972	27.734	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	253	VAL	0	-0.042	-0.021	24.765	0.019	0.019	0.000	0.000	0.000	0.000
245	A	254	ILE	0	-0.059	-0.023	27.855	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	255	TRP	0	-0.006	0.000	20.659	0.030	0.030	0.000	0.000	0.000	0.000
247	A	256	GLU	-1	-0.963	-0.996	26.021	0.099	0.099	0.000	0.000	0.000	0.000
248	A	257	ASP	-1	-0.994	-0.995	26.717	-0.038	-0.038	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.013	0.001	28.785	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	284	PRO	0	0.036	0.000	47.975	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	285	HIS	0	0.034	0.006	48.005	0.006	0.006	0.000	0.000	0.000	0.000
252	A	286	ARG	1	0.971	0.988	43.555	-0.063	-0.063	0.000	0.000	0.000	0.000
253	A	287	TYR	0	0.000	0.007	42.494	0.004	0.004	0.000	0.000	0.000	0.000
254	A	288	PHE	0	0.024	0.005	42.366	0.005	0.005	0.000	0.000	0.000	0.000
255	A	289	GLN	0	0.045	0.027	41.551	0.004	0.004	0.000	0.000	0.000	0.000
256	A	290	GLU	-1	-0.951	-0.963	39.118	0.095	0.095	0.000	0.000	0.000	0.000
257	A	291	ARG	1	0.820	0.900	37.404	-0.114	-0.114	0.000	0.000	0.000	0.000
258	A	292	GLY	0	0.011	0.016	36.802	0.008	0.008	0.000	0.000	0.000	0.000
259	A	293	LEU	0	-0.045	-0.015	38.569	0.001	0.001	0.000	0.000	0.000	0.000
260	A	294	GLU	-1	-0.918	-0.962	41.077	0.083	0.083	0.000	0.000	0.000	0.000
261	A	295	ALA	0	-0.030	-0.014	43.772	0.005	0.005	0.000	0.000	0.000	0.000
262	A	296	ALA	0	0.031	0.008	44.295	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	297	SER	0	-0.030	-0.017	45.913	0.000	0.000	0.000	0.000	0.000	0.000
264	A	298	SER	0	-0.023	-0.013	43.085	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	299	LEU	0	0.027	0.028	43.164	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASN)