FMO DATABASE

FMODB ID: G5VG1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3407463.519186
FMO2-HF: Nuclear repulsion	3307469.865404
FMO2-HF: Total energy	-99993.653782
FMO2-MP2: Total energy	-100288.229323

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.
-22.523	-13.883	9.222	-7.137	-10.722	0.006

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 : -0.004 / q_NPA : -0.021

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	-0.040	-0.021	2.335	-7.960	-2.964	0.816	-2.864	-2.948	0.013
4	A	10	LEU	0	-0.008	0.005	4.192	-1.419	-1.219	-0.001	-0.022	-0.177	0.000
5	A	11	GLY	0	0.036	0.034	6.103	-0.487	-0.487	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.009	-0.018	6.682	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	13	ASP	-1	-0.897	-0.926	8.861	1.097	1.097	0.000	0.000	0.000	0.000
8	A	14	VAL	0	0.003	-0.003	6.351	-0.163	-0.163	0.000	0.000	0.000	0.000
9	A	15	ASN	0	-0.067	-0.067	3.387	-1.852	-1.130	0.023	-0.214	-0.530	0.001
10	A	16	LEU	0	0.052	0.042	6.260	-0.381	-0.381	0.000	0.000	0.000	0.000
11	A	17	ILE	0	0.017	0.011	8.586	-0.422	-0.422	0.000	0.000	0.000	0.000
12	A	18	CYS	0	-0.035	-0.018	5.640	-0.326	-0.326	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.860	-0.933	4.152	2.581	2.788	-0.001	-0.038	-0.168	0.000
14	A	20	PHE	0	-0.038	-0.007	6.241	-0.523	-0.523	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.056	0.001	9.459	-0.208	-0.208	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.067	-0.020	3.043	-1.114	-0.591	0.069	-0.179	-0.412	0.001
17	A	23	ASN	0	-0.174	-0.091	7.579	-0.257	-0.257	0.000	0.000	0.000	0.000
18	A	24	THR	0	0.021	0.014	10.347	0.198	0.198	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.875	-0.907	12.853	-0.616	-0.616	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.857	0.935	15.188	0.430	0.430	0.000	0.000	0.000	0.000
21	A	27	GLN	0	0.023	-0.011	11.980	-0.136	-0.136	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.051	0.042	15.542	0.072	0.072	0.000	0.000	0.000	0.000
23	A	29	PRO	0	-0.032	-0.011	19.322	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.016	0.006	22.028	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.022	-0.040	22.659	0.006	0.006	0.000	0.000	0.000	0.000
26	A	32	PRO	0	0.011	0.009	21.554	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.817	-0.913	23.655	-0.352	-0.352	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.032	-0.022	25.863	0.021	0.021	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.030	-0.020	22.231	0.011	0.011	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.011	-0.005	24.953	0.014	0.014	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.942	0.978	27.560	0.235	0.235	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.009	0.020	27.128	0.020	0.020	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.008	-0.001	26.312	0.013	0.013	0.000	0.000	0.000	0.000
34	A	40	SER	0	-0.093	-0.046	28.908	0.017	0.017	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.030	-0.017	32.049	0.018	0.018	0.000	0.000	0.000	0.000
36	A	42	ILE	0	-0.048	-0.018	29.262	0.009	0.009	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.858	-0.899	32.455	-0.199	-0.199	0.000	0.000	0.000	0.000
38	A	44	ASN	0	-0.015	-0.017	31.705	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.020	0.004	27.999	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.027	-0.005	31.538	0.010	0.010	0.000	0.000	0.000	0.000
41	A	47	ASN	0	0.020	-0.016	30.048	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.888	0.936	29.579	0.195	0.195	0.000	0.000	0.000	0.000
43	A	49	SER	0	0.020	0.045	28.607	0.008	0.008	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.063	-0.022	25.010	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.031	0.015	22.538	0.023	0.023	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.006	0.006	20.140	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.798	-0.855	17.598	-0.671	-0.671	0.000	0.000	0.000	0.000
48	A	54	LEU	0	-0.011	-0.013	16.928	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.042	0.029	14.200	0.055	0.055	0.000	0.000	0.000	0.000
50	A	56	CYS	0	-0.072	-0.010	12.315	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	57	GLY	0	0.130	0.069	10.794	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	58	THR	0	-0.063	-0.052	7.716	-0.205	-0.205	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.029	0.007	10.135	-0.107	-0.107	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.026	-0.001	13.467	0.076	0.076	0.000	0.000	0.000	0.000
55	A	61	GLN	0	0.014	-0.027	15.382	0.058	0.058	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.007	-0.050	16.061	0.023	0.023	0.000	0.000	0.000	0.000
57	A	63	MET	0	-0.059	-0.022	13.510	0.087	0.087	0.000	0.000	0.000	0.000
58	A	64	ILE	0	0.014	0.024	18.171	0.067	0.067	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.037	0.015	20.914	0.048	0.048	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.007	0.003	20.214	0.043	0.043	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.082	-0.040	21.093	0.032	0.032	0.000	0.000	0.000	0.000
62	A	68	HIS	0	-0.040	-0.027	23.929	0.058	0.058	0.000	0.000	0.000	0.000
63	A	69	VAL	0	-0.007	0.028	25.114	0.037	0.037	0.000	0.000	0.000	0.000
64	A	70	PRO	0	-0.002	0.010	26.413	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.042	0.023	26.925	0.001	0.001	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.866	0.938	22.775	0.359	0.359	0.000	0.000	0.000	0.000
67	A	73	ILE	0	0.031	0.014	18.765	0.027	0.027	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.030	-0.011	16.357	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	75	GLY	0	0.000	0.014	15.024	0.076	0.076	0.000	0.000	0.000	0.000
70	A	76	ILE	0	-0.007	-0.006	13.321	-0.085	-0.085	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.754	-0.905	9.426	-0.969	-0.969	0.000	0.000	0.000	0.000
72	A	78	PHE	0	0.050	0.038	9.231	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	79	PHE	0	0.027	0.014	5.442	0.110	0.110	0.000	0.000	0.000	0.000
74	A	80	PRO	0	0.007	-0.005	1.871	-0.832	-1.744	4.441	-1.653	-1.876	0.010
75	A	81	GLY	0	0.033	0.016	2.340	-2.351	-1.041	3.084	-2.312	-2.081	0.002
76	A	82	PHE	0	-0.010	0.003	2.976	-0.566	-2.102	0.260	1.886	-0.610	0.000
77	A	83	ILE	0	0.026	0.015	6.429	-0.163	-0.163	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.980	-0.991	2.597	-17.290	-14.160	0.531	-1.741	-1.920	-0.021
79	A	85	ARG	1	0.896	0.960	5.026	4.332	4.332	0.000	0.000	0.000	0.000
80	A	86	PHE	0	0.043	0.032	6.473	0.733	0.733	0.000	0.000	0.000	0.000
81	A	87	ASN	0	0.022	-0.001	9.051	0.620	0.620	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.941	0.983	6.139	4.117	4.117	0.000	0.000	0.000	0.000
83	A	89	ASN	0	-0.032	-0.028	9.998	0.246	0.246	0.000	0.000	0.000	0.000
84	A	90	ALA	0	0.054	0.019	12.071	0.241	0.241	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.959	-0.979	12.707	-1.351	-1.351	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.892	0.950	11.997	1.638	1.638	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.030	-0.009	15.802	0.126	0.126	0.000	0.000	0.000	0.000
88	A	94	ASN	0	-0.071	-0.030	17.869	0.130	0.130	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.015	0.003	17.858	0.074	0.074	0.000	0.000	0.000	0.000
90	A	96	GLN	0	0.100	0.045	16.075	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	97	ASN	0	-0.058	-0.024	17.664	0.021	0.021	0.000	0.000	0.000	0.000
92	A	98	ARG	1	0.715	0.833	20.520	0.556	0.556	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.026	0.028	16.012	0.037	0.037	0.000	0.000	0.000	0.000
94	A	100	LYS	1	0.940	0.978	15.046	0.513	0.513	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.052	0.031	11.713	0.094	0.094	0.000	0.000	0.000	0.000
96	A	102	ILE	0	-0.038	-0.037	11.102	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.001	0.000	6.229	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	104	GLY	0	-0.002	-0.012	9.425	0.164	0.164	0.000	0.000	0.000	0.000
99	A	105	SER	0	0.046	0.010	12.134	-0.073	-0.073	0.000	0.000	0.000	0.000
100	A	106	MET	0	-0.035	-0.003	14.452	0.000	0.000	0.000	0.000	0.000	0.000
101	A	107	ASP	-1	-0.920	-0.970	17.561	-0.077	-0.077	0.000	0.000	0.000	0.000
102	A	108	ASP	-1	-0.959	-0.967	17.184	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.043	-0.003	17.509	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	110	SER	0	-0.002	-0.013	19.067	0.018	0.018	0.000	0.000	0.000	0.000
105	A	111	PHE	0	-0.036	-0.018	19.157	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	112	GLU	-1	-0.917	-0.955	22.987	-0.165	-0.165	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.949	0.982	26.595	0.104	0.104	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.937	-0.986	29.098	-0.145	-0.145	0.000	0.000	0.000	0.000
109	A	115	SER	0	-0.030	-0.035	26.695	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	116	LEU	0	-0.051	-0.017	23.199	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.873	-0.954	27.518	-0.238	-0.238	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.013	-0.007	25.590	0.014	0.014	0.000	0.000	0.000	0.000
113	A	119	ILE	0	0.005	0.020	22.456	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	120	TRP	0	-0.024	-0.031	20.742	0.043	0.043	0.000	0.000	0.000	0.000
115	A	121	SER	0	0.008	-0.021	19.140	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.810	-0.900	19.509	-0.415	-0.415	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.016	0.022	18.735	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.024	0.012	16.952	0.001	0.001	0.000	0.000	0.000	0.000
119	A	125	ILE	0	0.029	0.018	18.612	0.024	0.024	0.000	0.000	0.000	0.000
120	A	126	TYR	0	0.037	0.018	16.860	0.008	0.008	0.000	0.000	0.000	0.000
121	A	127	ASN	0	-0.072	-0.042	16.236	0.068	0.068	0.000	0.000	0.000	0.000
122	A	128	ILE	0	-0.069	-0.025	19.312	0.027	0.027	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.074	0.042	21.541	0.025	0.025	0.000	0.000	0.000	0.000
124	A	130	PHE	0	-0.022	-0.010	24.835	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.929	-0.977	26.904	-0.081	-0.081	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.831	0.908	22.593	0.063	0.063	0.000	0.000	0.000	0.000
127	A	133	GLY	0	0.055	0.026	24.651	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.007	0.009	25.322	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	135	LYS	1	0.940	0.978	28.689	0.073	0.073	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.874	-0.925	23.807	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	137	TRP	0	0.050	-0.007	20.367	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.872	0.957	25.860	0.116	0.116	0.000	0.000	0.000	0.000
133	A	139	ASN	0	-0.080	-0.043	27.887	0.007	0.007	0.000	0.000	0.000	0.000
134	A	140	TYR	0	0.056	0.036	23.536	0.002	0.002	0.000	0.000	0.000	0.000
135	A	141	LEU	0	-0.005	0.029	27.231	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.972	0.990	29.414	0.229	0.229	0.000	0.000	0.000	0.000
137	A	143	PRO	0	0.009	-0.008	32.498	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	144	GLY	0	-0.040	-0.008	35.568	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	145	GLY	0	-0.003	0.003	31.770	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	146	TYR	0	-0.024	-0.036	30.298	0.020	0.020	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.015	0.008	25.113	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.016	-0.002	26.214	0.021	0.021	0.000	0.000	0.000	0.000
143	A	149	VAL	0	0.019	0.003	23.919	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	150	SER	0	0.002	0.005	23.179	0.021	0.021	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.762	-0.871	23.794	-0.164	-0.164	0.000	0.000	0.000	0.000
146	A	152	SER	0	0.004	0.004	25.673	0.000	0.000	0.000	0.000	0.000	0.000
147	A	153	VAL	0	-0.024	-0.028	27.229	0.007	0.007	0.000	0.000	0.000	0.000
148	A	154	TRP	0	0.012	-0.001	31.070	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	155	PHE	0	-0.042	-0.043	32.633	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	156	THR	0	-0.048	-0.033	36.799	0.000	0.000	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.882	-0.950	39.012	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	158	GLN	0	-0.038	-0.007	41.091	0.007	0.007	0.000	0.000	0.000	0.000
153	A	159	ARG	1	0.879	0.941	35.699	0.043	0.043	0.000	0.000	0.000	0.000
154	A	160	PRO	0	-0.021	-0.005	38.028	0.005	0.005	0.000	0.000	0.000	0.000
155	A	161	ALA	0	0.051	0.013	37.554	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.808	-0.860	34.329	0.003	0.003	0.000	0.000	0.000	0.000
157	A	163	ILE	0	-0.008	-0.002	30.774	0.002	0.002	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.029	0.004	32.307	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.891	-0.957	32.807	0.010	0.010	0.000	0.000	0.000	0.000
160	A	166	PHE	0	-0.004	-0.001	24.773	0.007	0.007	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.042	0.013	25.316	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	168	MET	0	-0.058	-0.019	28.216	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	169	SER	0	-0.086	-0.038	27.725	0.011	0.011	0.000	0.000	0.000	0.000
164	A	170	ALA	0	-0.010	0.016	23.795	0.012	0.012	0.000	0.000	0.000	0.000
165	A	171	TYR	0	-0.069	-0.066	23.742	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	172	THR	0	0.024	-0.006	25.509	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.830	-0.933	27.188	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	174	ILE	0	-0.081	0.005	28.547	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.781	-0.889	29.657	-0.059	-0.059	0.000	0.000	0.000	0.000
170	A	176	THR	0	-0.033	-0.011	32.984	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	177	VAL	0	0.066	0.024	33.924	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	178	PRO	0	-0.011	-0.013	35.598	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.017	-0.010	36.140	0.000	0.000	0.000	0.000	0.000	0.000
174	A	180	LYS	1	0.837	0.933	28.620	0.114	0.114	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.021	-0.004	33.869	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.016	0.002	36.153	0.000	0.000	0.000	0.000	0.000	0.000
177	A	183	GLN	0	0.031	0.000	32.520	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	184	ILE	0	0.019	0.013	31.728	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	185	GLN	0	0.001	-0.004	34.305	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.915	0.959	36.765	0.064	0.064	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.034	0.000	32.732	0.005	0.005	0.000	0.000	0.000	0.000
182	A	188	GLY	0	-0.027	-0.012	34.526	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	189	TYR	0	-0.054	-0.059	29.557	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	190	ILE	0	-0.007	-0.008	35.888	0.010	0.010	0.000	0.000	0.000	0.000
185	A	191	PRO	0	0.023	0.010	35.534	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	192	VAL	0	-0.024	-0.010	35.558	0.005	0.005	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.015	0.016	34.098	0.003	0.003	0.000	0.000	0.000	0.000
188	A	194	THR	0	-0.003	-0.002	33.314	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	195	PHE	0	-0.074	-0.034	29.419	0.010	0.010	0.000	0.000	0.000	0.000
190	A	196	ILE	0	0.048	0.030	31.632	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.046	-0.026	25.459	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	198	PRO	0	0.003	-0.003	29.046	0.015	0.015	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.812	-0.926	28.916	-0.143	-0.143	0.000	0.000	0.000	0.000
194	A	200	ASN	0	0.015	0.016	27.781	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	201	CYS	0	-0.076	-0.022	24.757	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	202	TRP	0	0.043	0.023	23.450	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	203	ILE	0	0.050	0.026	23.830	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.892	-0.963	23.745	-0.228	-0.228	0.000	0.000	0.000	0.000
199	A	205	HIS	1	0.812	0.892	21.665	0.353	0.353	0.000	0.000	0.000	0.000
200	A	206	TYR	0	-0.028	-0.001	17.703	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	207	PHE	0	0.092	0.028	19.492	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	208	ALA	0	-0.033	0.001	21.193	0.014	0.014	0.000	0.000	0.000	0.000
203	A	209	PRO	0	-0.054	-0.036	17.750	0.014	0.014	0.000	0.000	0.000	0.000
204	A	210	GLN	0	0.016	0.022	16.200	0.017	0.017	0.000	0.000	0.000	0.000
205	A	211	ALA	0	0.077	0.033	17.555	0.028	0.028	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.867	0.929	19.077	0.329	0.329	0.000	0.000	0.000	0.000
207	A	213	ALA	0	-0.028	-0.001	14.083	0.010	0.010	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.786	-0.900	15.456	0.002	0.002	0.000	0.000	0.000	0.000
209	A	215	GLU	-1	-0.937	-0.958	17.335	0.055	0.055	0.000	0.000	0.000	0.000
210	A	216	ILE	0	-0.003	-0.018	14.597	0.051	0.051	0.000	0.000	0.000	0.000
211	A	217	PHE	0	-0.007	0.005	8.978	0.033	0.033	0.000	0.000	0.000	0.000
212	A	218	ARG	1	1.012	1.001	14.097	-0.087	-0.087	0.000	0.000	0.000	0.000
213	A	219	ARG	1	0.931	0.971	16.838	-0.109	-0.109	0.000	0.000	0.000	0.000
214	A	220	LYS	1	0.890	0.943	8.663	-0.437	-0.437	0.000	0.000	0.000	0.000
215	A	221	HIS	0	-0.053	-0.010	9.653	0.373	0.373	0.000	0.000	0.000	0.000
216	A	222	ALA	0	0.020	0.004	14.399	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	223	GLY	0	0.003	0.010	18.038	0.048	0.048	0.000	0.000	0.000	0.000
218	A	224	SER	0	-0.020	0.005	13.738	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	225	ARG	1	0.949	0.955	16.784	-0.415	-0.415	0.000	0.000	0.000	0.000
220	A	226	ILE	0	0.031	0.021	13.087	-0.067	-0.067	0.000	0.000	0.000	0.000
221	A	227	VAL	0	0.020	0.003	12.895	-0.065	-0.065	0.000	0.000	0.000	0.000
222	A	228	GLU	-1	-0.970	-0.998	15.507	0.240	0.240	0.000	0.000	0.000	0.000
223	A	229	GLU	-1	-0.850	-0.925	19.067	0.287	0.287	0.000	0.000	0.000	0.000
224	A	230	LEU	0	0.013	0.018	13.520	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	231	ILE	0	-0.036	-0.011	16.609	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	232	THR	0	-0.010	-0.006	19.102	-0.041	-0.041	0.000	0.000	0.000	0.000
227	A	233	SER	0	-0.031	-0.017	19.943	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	234	ASN	0	-0.037	-0.020	16.350	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	235	HIS	0	-0.058	-0.041	20.718	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	236	HIS	0	0.017	0.025	24.008	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	237	GLU	-1	-0.923	-0.971	21.265	-0.102	-0.102	0.000	0.000	0.000	0.000
232	A	238	ALA	0	-0.033	-0.017	23.849	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	239	GLU	-1	-0.931	-0.974	25.667	-0.052	-0.052	0.000	0.000	0.000	0.000
234	A	240	LEU	0	-0.024	-0.009	28.140	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	241	TYR	0	0.031	0.011	27.480	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	242	SER	0	-0.077	-0.044	29.486	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	243	LYS	1	0.953	0.993	31.455	0.020	0.020	0.000	0.000	0.000	0.000
238	A	244	TYR	0	-0.117	-0.105	32.857	0.002	0.002	0.000	0.000	0.000	0.000
239	A	245	LYS	1	0.922	0.980	31.637	0.108	0.108	0.000	0.000	0.000	0.000
240	A	246	ALA	0	-0.026	-0.003	33.100	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	247	TYR	0	-0.025	-0.033	35.514	0.001	0.001	0.000	0.000	0.000	0.000
242	A	248	TYR	0	0.009	0.009	27.888	0.005	0.005	0.000	0.000	0.000	0.000
243	A	249	GLY	0	0.042	0.024	29.437	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	250	TYR	0	0.027	0.020	22.304	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	251	ALA	0	-0.014	0.006	28.259	0.004	0.004	0.000	0.000	0.000	0.000
246	A	252	PHE	0	0.005	0.000	24.196	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	253	PHE	0	-0.004	-0.003	28.629	0.022	0.022	0.000	0.000	0.000	0.000
248	A	254	ILE	0	-0.010	-0.005	29.210	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	255	CYS	0	-0.037	-0.019	30.289	0.022	0.022	0.000	0.000	0.000	0.000
250	A	256	LYS	1	0.895	0.952	31.870	0.159	0.159	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.775	0.898	31.846	0.173	0.173	0.000	0.000	0.000	0.000
252	A	258	GLY	0	0.027	0.006	34.497	0.001	0.001	0.000	0.000	0.000	0.000
253	A	259	PHE	0	-0.014	-0.009	37.249	-0.001	-0.001	0.000	0.000	0.000	0.000

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