FMO DATABASE

FMODB ID: NNLQQ

Calculation Name: 3E7P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E7P

Chain ID: A

ChEMBL ID:

UniProt ID: A6L5C0

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	OptAll
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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3419344.204118
FMO2-HF: Nuclear repulsion	3319348.488444
FMO2-HF: Total energy	-99995.715675
FMO2-MP2: Total energy	-100290.149665

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:7:ASN)

Summations of interaction energy for fragment #1(A:7: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.
-35.763	-31.494	16.075	-8.31	-12.032	-0.046

Interaction energy analysis for fragmet #1(A:7:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.045

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	9	ILE	0	-0.026	-0.008	2.837	-5.263	-1.827	0.965	-1.905	-2.496	0.010
4	A	10	LEU	0	0.000	-0.002	4.719	-1.317	-1.084	-0.001	-0.029	-0.204	0.000
5	A	11	GLY	0	0.036	0.033	7.122	-0.634	-0.634	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.001	-0.011	8.090	0.413	0.413	0.000	0.000	0.000	0.000
7	A	13	ASP	-1	-0.902	-0.942	9.116	1.944	1.944	0.000	0.000	0.000	0.000
8	A	14	VAL	0	0.032	0.018	7.824	-0.086	-0.086	0.000	0.000	0.000	0.000
9	A	15	ASN	0	0.030	0.009	4.107	-1.663	-1.315	0.000	-0.052	-0.296	0.000
10	A	16	LEU	0	-0.006	0.003	5.995	0.580	0.580	0.000	0.000	0.000	0.000
11	A	17	ILE	0	0.040	0.019	8.605	-0.410	-0.410	0.000	0.000	0.000	0.000
12	A	18	CYS	0	-0.037	-0.016	5.041	-0.388	-0.333	-0.001	-0.003	-0.051	0.000
13	A	19	ASP	-1	-0.857	-0.950	5.032	4.344	4.483	-0.001	-0.002	-0.136	0.000
14	A	20	PHE	0	-0.022	0.005	6.776	-0.988	-0.988	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.072	0.023	9.897	-0.371	-0.371	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.059	-0.020	3.382	-1.218	-0.818	0.010	-0.087	-0.323	0.000
17	A	23	ASN	0	-0.114	-0.066	7.588	-0.878	-0.878	0.000	0.000	0.000	0.000
18	A	24	THR	0	0.006	0.011	10.595	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.840	-0.890	12.821	-0.182	-0.182	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.811	0.888	15.218	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	27	GLN	0	0.017	-0.005	11.626	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.061	0.047	15.341	0.069	0.069	0.000	0.000	0.000	0.000
23	A	29	PRO	0	-0.033	-0.011	19.207	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.011	0.003	21.651	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	31	SER	0	0.028	-0.004	22.121	0.001	0.001	0.000	0.000	0.000	0.000
26	A	32	PRO	0	-0.008	0.002	21.106	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.784	-0.888	23.303	-0.085	-0.085	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.004	-0.001	25.243	0.004	0.004	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.043	-0.041	21.738	0.002	0.002	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.016	-0.001	24.512	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.893	0.963	27.310	0.053	0.053	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.018	0.015	26.819	0.006	0.006	0.000	0.000	0.000	0.000
33	A	39	LEU	0	-0.001	0.002	26.780	0.003	0.003	0.000	0.000	0.000	0.000
34	A	40	SER	0	-0.081	-0.058	28.776	0.002	0.002	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.022	-0.007	31.970	0.006	0.006	0.000	0.000	0.000	0.000
36	A	42	ILE	0	-0.035	-0.003	29.524	0.008	0.008	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.828	-0.889	32.815	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	44	ASN	0	-0.012	-0.021	31.529	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.007	0.015	27.873	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.022	-0.004	31.283	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	47	ASN	0	0.043	-0.010	29.758	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.942	0.966	29.522	0.132	0.132	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.007	0.016	29.086	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.046	-0.022	24.533	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.037	0.025	22.661	0.028	0.028	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.009	0.011	19.925	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.804	-0.881	17.319	-0.136	-0.136	0.000	0.000	0.000	0.000
48	A	54	LEU	0	0.000	0.003	16.678	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.056	0.028	14.188	0.035	0.035	0.000	0.000	0.000	0.000
50	A	56	CYS	0	-0.096	-0.015	12.259	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	57	GLY	0	0.117	0.061	10.939	-0.103	-0.103	0.000	0.000	0.000	0.000
52	A	58	THR	0	-0.030	-0.034	7.897	-0.243	-0.243	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.038	0.010	10.059	-0.301	-0.301	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.020	0.001	13.353	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	61	GLN	0	0.004	-0.018	15.235	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	62	THR	0	0.003	-0.030	16.393	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	63	MET	0	-0.070	-0.017	13.413	0.000	0.000	0.000	0.000	0.000	0.000
58	A	64	ILE	0	0.005	0.009	18.161	0.028	0.028	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.050	0.021	20.992	0.018	0.018	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.013	-0.004	20.307	0.014	0.014	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.070	-0.027	20.742	0.033	0.033	0.000	0.000	0.000	0.000
62	A	68	HIS	0	-0.058	-0.032	23.930	0.033	0.033	0.000	0.000	0.000	0.000
63	A	69	VAL	0	-0.006	0.017	24.724	0.032	0.032	0.000	0.000	0.000	0.000
64	A	70	PRO	0	0.002	0.017	26.503	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.009	0.009	27.148	0.005	0.005	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.781	0.896	23.053	0.226	0.226	0.000	0.000	0.000	0.000
67	A	73	ILE	0	0.030	0.011	19.346	0.041	0.041	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.035	-0.027	16.451	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	75	GLY	0	0.011	0.011	14.694	0.082	0.082	0.000	0.000	0.000	0.000
70	A	76	ILE	0	-0.016	-0.010	13.425	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.747	-0.902	9.385	0.785	0.785	0.000	0.000	0.000	0.000
72	A	78	PHE	0	0.056	0.038	9.868	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	79	PHE	0	0.034	0.012	5.967	0.528	0.528	0.000	0.000	0.000	0.000
74	A	80	PRO	0	0.010	-0.007	2.635	-1.911	-0.947	0.942	-0.686	-1.219	0.002
75	A	81	GLY	0	0.038	0.021	2.729	-5.668	-3.702	2.869	-2.421	-2.413	0.002
76	A	82	PHE	0	-0.039	-0.004	3.054	-1.428	-2.590	0.183	1.587	-0.608	0.001
77	A	83	ILE	0	0.040	0.019	6.325	-0.760	-0.760	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.835	-0.890	1.783	-31.398	-33.576	11.110	-4.708	-4.223	-0.061
79	A	85	ARG	1	0.816	0.906	5.277	2.103	2.171	-0.001	-0.004	-0.063	0.000
80	A	86	PHE	0	0.046	0.034	6.710	0.414	0.414	0.000	0.000	0.000	0.000
81	A	87	ASN	0	-0.041	-0.026	9.024	0.535	0.535	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.889	0.926	5.457	6.368	6.368	0.000	0.000	0.000	0.000
83	A	89	ASN	0	-0.079	-0.032	9.467	0.139	0.139	0.000	0.000	0.000	0.000
84	A	90	ALA	0	0.057	0.012	12.056	0.211	0.211	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.938	-0.980	10.766	-2.313	-2.313	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.902	0.955	10.950	1.987	1.987	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.030	-0.004	15.532	0.133	0.133	0.000	0.000	0.000	0.000
88	A	94	ASN	0	-0.030	-0.014	17.679	0.107	0.107	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.026	0.018	17.473	0.074	0.074	0.000	0.000	0.000	0.000
90	A	96	GLN	0	0.072	0.028	15.826	0.010	0.010	0.000	0.000	0.000	0.000
91	A	97	ASN	0	-0.078	-0.037	17.373	0.022	0.022	0.000	0.000	0.000	0.000
92	A	98	ARG	1	0.727	0.839	20.169	0.461	0.461	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.019	0.018	16.055	0.069	0.069	0.000	0.000	0.000	0.000
94	A	100	LYS	1	0.953	0.995	14.757	0.318	0.318	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.033	0.019	11.854	0.156	0.156	0.000	0.000	0.000	0.000
96	A	102	ILE	0	-0.024	-0.026	10.914	-0.230	-0.230	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.005	0.001	6.321	0.034	0.034	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.003	-0.009	9.656	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	105	SER	0	0.032	0.018	12.901	0.092	0.092	0.000	0.000	0.000	0.000
100	A	106	MET	0	-0.031	-0.016	15.233	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	107	ASP	-1	-0.856	-0.926	17.724	0.381	0.381	0.000	0.000	0.000	0.000
102	A	108	ASP	-1	-0.926	-0.945	18.570	0.294	0.294	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.023	0.002	17.948	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	110	SER	0	-0.002	-0.002	18.800	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	111	PHE	0	-0.018	-0.008	18.899	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	112	GLU	-1	-0.910	-0.954	23.073	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.944	0.984	26.689	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.913	-0.973	29.494	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	115	SER	0	0.000	-0.006	27.123	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	116	LEU	0	-0.025	-0.020	23.289	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.804	-0.899	27.546	-0.113	-0.113	0.000	0.000	0.000	0.000
112	A	118	LEU	0	0.009	0.004	25.451	0.010	0.010	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.001	0.012	22.268	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	120	TRP	0	0.019	0.000	20.443	0.010	0.010	0.000	0.000	0.000	0.000
115	A	121	SER	0	0.021	-0.016	19.235	0.023	0.023	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.765	-0.862	19.445	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.025	0.025	19.035	0.024	0.024	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.005	0.015	16.781	0.064	0.064	0.000	0.000	0.000	0.000
119	A	125	ILE	0	0.026	0.010	18.650	0.047	0.047	0.000	0.000	0.000	0.000
120	A	126	TYR	0	0.035	0.015	17.002	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	ASN	0	-0.062	-0.039	16.892	0.086	0.086	0.000	0.000	0.000	0.000
122	A	128	ILE	0	-0.099	-0.033	19.439	0.025	0.025	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.074	0.045	21.794	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	130	PHE	0	-0.024	-0.019	25.068	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.787	-0.894	27.199	0.117	0.117	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.762	0.868	22.475	-0.313	-0.313	0.000	0.000	0.000	0.000
127	A	133	GLY	0	0.053	0.023	24.764	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.018	-0.002	25.457	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	135	LYS	1	0.878	0.937	28.815	-0.173	-0.173	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.848	-0.911	25.981	0.191	0.191	0.000	0.000	0.000	0.000
131	A	137	TRP	0	0.056	0.002	20.362	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.834	0.935	25.949	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	139	ASN	0	-0.076	-0.042	28.224	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	140	TYR	0	0.025	0.008	23.823	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	141	LEU	0	-0.021	0.020	27.371	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.873	0.937	29.393	0.119	0.119	0.000	0.000	0.000	0.000
137	A	143	PRO	0	0.004	-0.012	32.677	0.005	0.005	0.000	0.000	0.000	0.000
138	A	144	GLY	0	-0.032	-0.005	35.805	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	145	GLY	0	-0.018	-0.009	31.778	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	146	TYR	0	-0.052	-0.066	29.815	0.016	0.016	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.027	0.017	25.132	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.016	-0.008	26.334	0.006	0.006	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.001	-0.004	23.942	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	150	SER	0	0.006	0.002	23.235	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.729	-0.829	23.867	0.251	0.251	0.000	0.000	0.000	0.000
146	A	152	SER	0	-0.002	-0.004	25.979	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	153	VAL	0	-0.040	-0.035	27.538	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	154	TRP	0	0.012	0.007	31.379	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	155	PHE	0	-0.027	-0.030	32.343	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	156	THR	0	-0.039	-0.035	37.067	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.841	-0.908	39.152	0.110	0.110	0.000	0.000	0.000	0.000
152	A	158	GLN	0	-0.049	-0.032	41.408	0.011	0.011	0.000	0.000	0.000	0.000
153	A	159	ARG	1	0.845	0.931	35.997	-0.147	-0.147	0.000	0.000	0.000	0.000
154	A	160	PRO	0	-0.003	0.008	37.942	0.000	0.000	0.000	0.000	0.000	0.000
155	A	161	ALA	0	0.042	0.019	37.503	0.007	0.007	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.787	-0.850	34.164	0.200	0.200	0.000	0.000	0.000	0.000
157	A	163	ILE	0	0.014	0.016	30.540	0.014	0.014	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.040	0.011	32.312	0.006	0.006	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.878	-0.952	33.082	0.219	0.219	0.000	0.000	0.000	0.000
160	A	166	PHE	0	0.001	0.004	24.997	0.016	0.016	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.054	0.028	25.160	0.029	0.029	0.000	0.000	0.000	0.000
162	A	168	MET	0	-0.064	-0.023	28.627	0.013	0.013	0.000	0.000	0.000	0.000
163	A	169	SER	0	-0.086	-0.044	28.692	0.014	0.014	0.000	0.000	0.000	0.000
164	A	170	ALA	0	-0.009	0.007	24.404	0.032	0.032	0.000	0.000	0.000	0.000
165	A	171	TYR	0	-0.057	-0.067	23.974	0.039	0.039	0.000	0.000	0.000	0.000
166	A	172	THR	0	-0.011	-0.021	25.934	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.809	-0.890	27.556	0.211	0.211	0.000	0.000	0.000	0.000
168	A	174	ILE	0	-0.020	0.019	28.779	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.772	-0.876	30.082	0.133	0.133	0.000	0.000	0.000	0.000
170	A	176	THR	0	-0.027	-0.026	33.328	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	177	VAL	0	0.060	0.025	34.124	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	178	PRO	0	-0.011	-0.009	35.722	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.018	-0.008	36.501	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	180	LYS	1	0.834	0.918	28.676	-0.182	-0.182	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.004	-0.005	34.016	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.016	-0.006	36.224	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	183	GLN	0	-0.031	-0.029	33.030	0.001	0.001	0.000	0.000	0.000	0.000
178	A	184	ILE	0	0.012	0.006	31.638	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	GLN	0	-0.026	-0.017	34.159	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.796	0.881	35.574	-0.128	-0.128	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.024	0.002	32.693	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	GLY	0	-0.009	0.000	34.511	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	189	TYR	0	-0.066	-0.053	29.673	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	190	ILE	0	0.021	0.006	35.750	0.005	0.005	0.000	0.000	0.000	0.000
185	A	191	PRO	0	0.027	0.013	35.391	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	192	VAL	0	-0.040	-0.019	35.483	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.021	0.022	34.233	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	194	THR	0	-0.027	-0.028	33.317	0.011	0.011	0.000	0.000	0.000	0.000
189	A	195	PHE	0	-0.057	-0.014	28.955	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	196	ILE	0	0.040	0.024	31.577	0.006	0.006	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.032	-0.010	25.104	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	198	PRO	0	-0.007	-0.009	29.113	0.010	0.010	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.725	-0.844	28.561	0.093	0.093	0.000	0.000	0.000	0.000
194	A	200	ASN	0	0.028	0.021	27.517	0.022	0.022	0.000	0.000	0.000	0.000
195	A	201	CYS	0	-0.104	-0.039	24.231	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	202	TRP	0	0.043	0.030	23.253	0.021	0.021	0.000	0.000	0.000	0.000
197	A	203	ILE	0	0.033	0.017	23.911	0.023	0.023	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.882	-0.961	23.596	0.038	0.038	0.000	0.000	0.000	0.000
199	A	205	HIS	1	0.746	0.844	21.264	0.040	0.040	0.000	0.000	0.000	0.000
200	A	206	TYR	0	-0.074	-0.047	17.647	0.002	0.002	0.000	0.000	0.000	0.000
201	A	207	PHE	0	0.070	0.036	19.733	0.003	0.003	0.000	0.000	0.000	0.000
202	A	208	ALA	0	-0.013	0.002	21.615	0.016	0.016	0.000	0.000	0.000	0.000
203	A	209	PRO	0	-0.078	-0.050	17.834	0.000	0.000	0.000	0.000	0.000	0.000
204	A	210	GLN	0	0.006	0.020	16.759	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	211	ALA	0	0.072	0.032	17.714	0.034	0.034	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.872	0.927	19.370	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	213	ALA	0	-0.001	0.017	14.341	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.776	-0.881	16.337	0.520	0.520	0.000	0.000	0.000	0.000
209	A	215	GLU	-1	-0.940	-0.959	17.912	0.243	0.243	0.000	0.000	0.000	0.000
210	A	216	ILE	0	0.009	-0.011	15.427	0.030	0.030	0.000	0.000	0.000	0.000
211	A	217	PHE	0	0.003	0.004	9.737	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	218	ARG	1	0.891	0.925	14.587	-0.378	-0.378	0.000	0.000	0.000	0.000
213	A	219	ARG	1	0.926	0.964	17.282	-0.215	-0.215	0.000	0.000	0.000	0.000
214	A	220	LYS	1	0.752	0.875	8.697	-1.672	-1.672	0.000	0.000	0.000	0.000
215	A	221	HIS	0	0.007	0.016	10.231	0.310	0.310	0.000	0.000	0.000	0.000
216	A	222	ALA	0	0.038	0.024	14.943	0.016	0.016	0.000	0.000	0.000	0.000
217	A	223	GLY	0	0.023	0.023	18.772	0.003	0.003	0.000	0.000	0.000	0.000
218	A	224	SER	0	-0.025	-0.010	13.589	0.005	0.005	0.000	0.000	0.000	0.000
219	A	225	ARG	1	0.834	0.875	16.801	-0.590	-0.590	0.000	0.000	0.000	0.000
220	A	226	ILE	0	0.031	0.022	12.975	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	227	VAL	0	0.013	0.004	12.719	0.010	0.010	0.000	0.000	0.000	0.000
222	A	228	GLU	-1	-0.849	-0.911	15.346	0.460	0.460	0.000	0.000	0.000	0.000
223	A	229	GLU	-1	-0.782	-0.857	18.986	0.600	0.600	0.000	0.000	0.000	0.000
224	A	230	LEU	0	0.004	0.026	13.304	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	231	ILE	0	-0.021	-0.013	16.889	-0.071	-0.071	0.000	0.000	0.000	0.000
226	A	232	THR	0	-0.042	-0.032	19.188	-0.076	-0.076	0.000	0.000	0.000	0.000
227	A	233	SER	0	-0.032	-0.027	19.733	-0.054	-0.054	0.000	0.000	0.000	0.000
228	A	234	ASN	0	-0.055	-0.033	16.742	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	235	HIS	0	-0.058	-0.046	20.963	-0.058	-0.058	0.000	0.000	0.000	0.000
230	A	236	HIS	0	-0.006	0.014	24.369	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	237	GLU	-1	-0.860	-0.919	21.812	0.376	0.376	0.000	0.000	0.000	0.000
232	A	238	ALA	0	-0.005	-0.007	24.325	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	239	GLU	-1	-0.879	-0.926	26.028	0.169	0.169	0.000	0.000	0.000	0.000
234	A	240	LEU	0	-0.014	-0.002	28.352	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	241	TYR	0	-0.047	-0.039	27.794	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	242	SER	0	-0.070	-0.075	29.805	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	243	LYS	1	0.817	0.911	31.910	-0.194	-0.194	0.000	0.000	0.000	0.000
238	A	244	TYR	0	-0.070	-0.076	33.159	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	245	LYS	1	0.870	0.929	32.084	-0.104	-0.104	0.000	0.000	0.000	0.000
240	A	246	ALA	0	-0.044	-0.015	33.384	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	247	TYR	0	-0.019	-0.025	35.685	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	248	TYR	0	-0.021	-0.006	27.643	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	249	GLY	0	0.050	0.024	29.593	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	250	TYR	0	0.027	0.012	22.635	0.014	0.014	0.000	0.000	0.000	0.000
245	A	251	ALA	0	-0.015	-0.002	28.357	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	252	PHE	0	0.022	0.002	24.170	0.015	0.015	0.000	0.000	0.000	0.000
247	A	253	PHE	0	-0.009	-0.007	28.696	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	254	ILE	0	-0.017	-0.008	29.158	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	255	CYS	0	-0.008	0.000	30.208	0.004	0.004	0.000	0.000	0.000	0.000
250	A	256	LYS	1	0.861	0.943	31.843	0.040	0.040	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.775	0.892	32.203	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	258	GLY	0	0.042	0.021	34.590	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	259	PHE	0	-0.001	-0.005	37.225	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASN)