FMO DATABASE

FMODB ID: 89QMY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3410016.165126
FMO2-HF: Nuclear repulsion	3310020.986083
FMO2-HF: Total energy	-99995.179044
FMO2-MP2: Total energy	-100289.702502

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.
-30.572	-26.586	18.723	-9.947	-12.762	-0.038

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 : -0.067 / q_NPA : -0.055

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	-0.032	-0.009	2.796	-6.758	-1.955	1.109	-2.784	-3.128	0.014
4	A	10	LEU	0	-0.008	0.003	4.760	-1.509	-1.300	-0.001	-0.027	-0.181	0.000
5	A	11	GLY	0	0.041	0.032	6.801	-0.729	-0.729	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.005	-0.016	7.646	0.284	0.284	0.000	0.000	0.000	0.000
7	A	13	ASP	-1	-0.901	-0.929	9.339	1.574	1.574	0.000	0.000	0.000	0.000
8	A	14	VAL	0	0.009	-0.001	6.908	-0.070	-0.070	0.000	0.000	0.000	0.000
9	A	15	ASN	0	-0.027	-0.030	3.809	-2.078	-1.723	0.000	-0.075	-0.280	0.000
10	A	16	LEU	0	0.022	0.023	6.298	0.189	0.189	0.000	0.000	0.000	0.000
11	A	17	ILE	0	0.031	0.017	8.726	-0.312	-0.312	0.000	0.000	0.000	0.000
12	A	18	CYS	0	-0.027	-0.016	5.679	-0.291	-0.291	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.868	-0.951	4.356	6.521	6.715	-0.001	-0.012	-0.181	0.000
14	A	20	PHE	0	-0.041	-0.010	6.877	-0.772	-0.772	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.063	0.009	10.180	-0.324	-0.324	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.056	-0.010	3.685	-1.042	-0.756	0.004	-0.051	-0.239	0.000
17	A	23	ASN	0	-0.152	-0.089	7.919	-0.594	-0.594	0.000	0.000	0.000	0.000
18	A	24	THR	0	0.006	0.017	10.737	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.858	-0.898	13.044	-0.273	-0.273	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.881	0.935	15.263	0.093	0.093	0.000	0.000	0.000	0.000
21	A	27	GLN	0	0.009	-0.012	12.079	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.052	0.045	15.907	0.063	0.063	0.000	0.000	0.000	0.000
23	A	29	PRO	0	-0.029	-0.006	19.672	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.011	0.004	22.108	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.026	-0.052	22.650	0.004	0.004	0.000	0.000	0.000	0.000
26	A	32	PRO	0	0.003	0.005	21.550	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.804	-0.890	23.666	-0.152	-0.152	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.015	-0.010	25.831	0.007	0.007	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.040	-0.030	22.360	0.004	0.004	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.011	-0.006	25.150	0.003	0.003	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.931	0.978	27.760	0.095	0.095	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.014	0.018	27.444	0.010	0.010	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.005	0.006	26.982	0.005	0.005	0.000	0.000	0.000	0.000
34	A	40	SER	0	-0.070	-0.043	29.127	0.004	0.004	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.035	-0.020	32.301	0.009	0.009	0.000	0.000	0.000	0.000
36	A	42	ILE	0	-0.057	-0.018	29.494	0.008	0.008	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.828	-0.890	32.586	-0.114	-0.114	0.000	0.000	0.000	0.000
38	A	44	ASN	0	-0.021	-0.023	31.417	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.006	0.014	27.933	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.036	0.000	31.422	0.000	0.000	0.000	0.000	0.000	0.000
41	A	47	ASN	0	0.024	-0.012	29.759	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.897	0.942	29.322	0.163	0.163	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.005	0.025	28.556	0.008	0.008	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.061	-0.026	24.818	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.025	0.012	22.545	0.029	0.029	0.000	0.000	0.000	0.000
46	A	52	ALA	0	0.015	0.012	19.867	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.816	-0.882	17.615	-0.313	-0.313	0.000	0.000	0.000	0.000
48	A	54	LEU	0	-0.005	-0.009	16.770	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.053	0.033	14.196	0.043	0.043	0.000	0.000	0.000	0.000
50	A	56	CYS	0	-0.085	-0.013	12.333	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	57	GLY	0	0.116	0.064	10.782	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	58	THR	0	-0.044	-0.043	7.989	-0.245	-0.245	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.036	0.009	10.435	-0.218	-0.218	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.026	0.001	13.669	0.001	0.001	0.000	0.000	0.000	0.000
55	A	61	GLN	0	0.009	-0.017	15.528	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	62	THR	0	0.006	-0.035	16.166	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	63	MET	0	-0.065	-0.023	13.393	0.034	0.034	0.000	0.000	0.000	0.000
58	A	64	ILE	0	0.003	0.018	18.207	0.038	0.038	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.058	0.024	21.227	0.023	0.023	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.007	0.003	20.109	0.022	0.022	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.074	-0.030	20.780	0.040	0.040	0.000	0.000	0.000	0.000
62	A	68	HIS	0	-0.052	-0.035	23.873	0.045	0.045	0.000	0.000	0.000	0.000
63	A	69	VAL	0	-0.017	0.020	24.908	0.032	0.032	0.000	0.000	0.000	0.000
64	A	70	PRO	0	-0.002	0.016	26.268	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.047	0.024	26.661	0.010	0.010	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.857	0.932	22.582	0.307	0.307	0.000	0.000	0.000	0.000
67	A	73	ILE	0	0.028	0.011	18.747	0.037	0.037	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.026	-0.010	16.139	-0.093	-0.093	0.000	0.000	0.000	0.000
69	A	75	GLY	0	0.002	0.016	14.883	0.091	0.091	0.000	0.000	0.000	0.000
70	A	76	ILE	0	-0.015	-0.010	13.077	-0.105	-0.105	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.765	-0.910	9.326	0.233	0.233	0.000	0.000	0.000	0.000
72	A	78	PHE	0	0.058	0.041	9.433	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	79	PHE	0	0.025	0.010	5.470	0.555	0.555	0.000	0.000	0.000	0.000
74	A	80	PRO	0	0.022	-0.002	1.967	-1.867	-1.780	3.092	-1.434	-1.745	0.003
75	A	81	GLY	0	0.029	0.015	2.655	-5.387	-3.569	2.512	-2.193	-2.137	0.003
76	A	82	PHE	0	-0.022	-0.002	2.944	-0.581	-1.565	0.270	1.312	-0.598	0.000
77	A	83	ILE	0	0.031	0.019	6.480	-0.544	-0.544	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.850	-0.895	1.789	-27.672	-30.530	11.739	-4.679	-4.202	-0.058
79	A	85	ARG	1	0.863	0.928	5.008	2.541	2.617	-0.001	-0.004	-0.071	0.000
80	A	86	PHE	0	0.048	0.037	6.463	0.536	0.536	0.000	0.000	0.000	0.000
81	A	87	ASN	0	0.006	-0.011	8.720	0.639	0.639	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.872	0.929	5.273	6.147	6.147	0.000	0.000	0.000	0.000
83	A	89	ASN	0	-0.061	-0.037	9.555	0.272	0.272	0.000	0.000	0.000	0.000
84	A	90	ALA	0	0.050	0.015	11.899	0.237	0.237	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.948	-0.976	11.509	-1.933	-1.933	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.892	0.952	11.375	1.705	1.705	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.038	-0.014	15.453	0.136	0.136	0.000	0.000	0.000	0.000
88	A	94	ASN	0	-0.059	-0.027	17.469	0.115	0.115	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.019	0.007	17.504	0.080	0.080	0.000	0.000	0.000	0.000
90	A	96	GLN	0	0.085	0.038	15.536	0.024	0.024	0.000	0.000	0.000	0.000
91	A	97	ASN	0	-0.056	-0.024	17.132	0.009	0.009	0.000	0.000	0.000	0.000
92	A	98	ARG	1	0.725	0.836	20.054	0.500	0.500	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.023	0.026	15.802	0.064	0.064	0.000	0.000	0.000	0.000
94	A	100	LYS	1	0.936	0.980	14.844	0.432	0.432	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.058	0.030	11.652	0.150	0.150	0.000	0.000	0.000	0.000
96	A	102	ILE	0	-0.035	-0.036	10.839	-0.168	-0.168	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.000	0.001	6.065	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	GLY	0	-0.002	-0.009	9.309	0.024	0.024	0.000	0.000	0.000	0.000
99	A	105	SER	0	0.045	0.012	12.414	0.076	0.076	0.000	0.000	0.000	0.000
100	A	106	MET	0	-0.029	-0.009	14.880	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	107	ASP	-1	-0.908	-0.964	17.902	0.283	0.283	0.000	0.000	0.000	0.000
102	A	108	ASP	-1	-0.973	-0.977	17.715	0.184	0.184	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.027	0.005	17.479	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	110	SER	0	0.007	-0.009	18.903	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	PHE	0	-0.037	-0.018	18.723	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	112	GLU	-1	-0.908	-0.952	22.861	-0.111	-0.111	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.938	0.982	26.440	0.028	0.028	0.000	0.000	0.000	0.000
108	A	114	ASP	-1	-0.928	-0.984	29.036	-0.061	-0.061	0.000	0.000	0.000	0.000
109	A	115	SER	0	0.004	-0.017	26.432	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	116	LEU	0	-0.043	-0.019	22.896	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.820	-0.905	27.190	-0.161	-0.161	0.000	0.000	0.000	0.000
112	A	118	LEU	0	0.012	0.001	25.514	0.012	0.012	0.000	0.000	0.000	0.000
113	A	119	ILE	0	0.003	0.018	22.327	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	120	TRP	0	-0.021	-0.031	20.851	0.022	0.022	0.000	0.000	0.000	0.000
115	A	121	SER	0	0.010	-0.020	19.176	0.005	0.005	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.799	-0.892	19.502	-0.154	-0.154	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.013	0.021	18.728	0.005	0.005	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.025	0.010	16.996	0.046	0.046	0.000	0.000	0.000	0.000
119	A	125	ILE	0	0.032	0.016	18.613	0.038	0.038	0.000	0.000	0.000	0.000
120	A	126	TYR	0	0.025	0.010	16.503	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	ASN	0	-0.062	-0.041	16.485	0.085	0.085	0.000	0.000	0.000	0.000
122	A	128	ILE	0	-0.077	-0.017	19.328	0.027	0.027	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.070	0.038	21.707	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	130	PHE	0	-0.019	-0.014	24.850	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.800	-0.895	26.912	0.058	0.058	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.801	0.879	22.607	-0.202	-0.202	0.000	0.000	0.000	0.000
127	A	133	GLY	0	0.050	0.026	24.897	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.008	0.007	25.514	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	135	LYS	1	0.957	0.981	28.812	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.840	-0.900	24.729	0.115	0.115	0.000	0.000	0.000	0.000
131	A	137	TRP	0	0.051	0.002	20.534	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.851	0.955	26.009	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	139	ASN	0	-0.096	-0.055	28.041	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	140	TYR	0	0.040	0.029	23.439	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	141	LEU	0	-0.008	0.023	27.182	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.860	0.928	29.277	0.175	0.175	0.000	0.000	0.000	0.000
137	A	143	PRO	0	0.018	-0.007	32.275	0.003	0.003	0.000	0.000	0.000	0.000
138	A	144	GLY	0	-0.031	-0.002	35.400	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	145	GLY	0	-0.023	-0.009	31.520	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	146	TYR	0	-0.031	-0.048	30.162	0.018	0.018	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.003	0.003	25.132	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.007	-0.002	26.290	0.011	0.011	0.000	0.000	0.000	0.000
143	A	149	VAL	0	0.015	0.002	23.983	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	150	SER	0	0.005	0.006	23.279	0.009	0.009	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.747	-0.844	23.792	0.133	0.133	0.000	0.000	0.000	0.000
146	A	152	SER	0	-0.002	-0.003	25.672	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	153	VAL	0	-0.038	-0.039	27.235	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	154	TRP	0	0.012	-0.001	31.075	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	PHE	0	-0.042	-0.043	32.811	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	156	THR	0	-0.035	-0.024	36.804	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.851	-0.915	39.021	0.068	0.068	0.000	0.000	0.000	0.000
152	A	158	GLN	0	-0.046	-0.029	41.104	0.010	0.010	0.000	0.000	0.000	0.000
153	A	159	ARG	1	0.836	0.923	35.694	-0.096	-0.096	0.000	0.000	0.000	0.000
154	A	160	PRO	0	0.010	0.008	38.124	0.002	0.002	0.000	0.000	0.000	0.000
155	A	161	ALA	0	0.060	0.019	37.572	0.004	0.004	0.000	0.000	0.000	0.000
156	A	162	GLU	-1	-0.757	-0.833	34.430	0.152	0.152	0.000	0.000	0.000	0.000
157	A	163	ILE	0	0.003	0.004	30.739	0.011	0.011	0.000	0.000	0.000	0.000
158	A	164	HIS	0	0.026	-0.001	32.326	0.002	0.002	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.893	-0.955	32.828	0.168	0.168	0.000	0.000	0.000	0.000
160	A	166	PHE	0	-0.011	-0.005	24.794	0.013	0.013	0.000	0.000	0.000	0.000
161	A	167	TRP	0	0.034	0.016	25.096	0.021	0.021	0.000	0.000	0.000	0.000
162	A	168	MET	0	-0.045	-0.010	28.238	0.007	0.007	0.000	0.000	0.000	0.000
163	A	169	SER	0	-0.088	-0.048	27.981	0.013	0.013	0.000	0.000	0.000	0.000
164	A	170	ALA	0	-0.022	0.009	23.909	0.028	0.028	0.000	0.000	0.000	0.000
165	A	171	TYR	0	-0.048	-0.063	23.766	0.023	0.023	0.000	0.000	0.000	0.000
166	A	172	THR	0	0.012	-0.007	25.530	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.828	-0.923	27.225	0.125	0.125	0.000	0.000	0.000	0.000
168	A	174	ILE	0	-0.043	0.028	28.498	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.766	-0.880	29.670	0.082	0.082	0.000	0.000	0.000	0.000
170	A	176	THR	0	-0.026	-0.013	32.991	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	177	VAL	0	0.065	0.022	33.924	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	178	PRO	0	-0.012	-0.009	35.600	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.028	-0.014	36.071	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	180	LYS	1	0.833	0.917	28.507	-0.100	-0.100	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.019	-0.004	33.873	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.017	-0.002	36.153	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	183	GLN	0	-0.020	-0.016	32.725	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	184	ILE	0	0.018	0.010	31.723	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	185	GLN	0	-0.021	-0.016	34.304	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.798	0.884	35.433	-0.068	-0.068	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.035	-0.002	32.914	0.001	0.001	0.000	0.000	0.000	0.000
182	A	188	GLY	0	-0.017	-0.006	34.741	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	189	TYR	0	-0.052	-0.051	29.574	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	190	ILE	0	0.000	-0.005	35.893	0.007	0.007	0.000	0.000	0.000	0.000
185	A	191	PRO	0	0.024	0.008	35.533	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	192	VAL	0	-0.025	-0.008	35.531	0.001	0.001	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.022	0.020	34.259	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	194	THR	0	-0.022	-0.017	33.297	0.004	0.004	0.000	0.000	0.000	0.000
189	A	195	PHE	0	-0.054	-0.019	29.494	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	ILE	0	0.046	0.027	31.720	0.000	0.000	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.045	-0.021	25.591	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	198	PRO	0	0.006	-0.003	29.371	0.011	0.011	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.756	-0.874	29.138	0.035	0.035	0.000	0.000	0.000	0.000
194	A	200	ASN	0	0.034	0.023	28.036	0.011	0.011	0.000	0.000	0.000	0.000
195	A	201	CYS	0	-0.091	-0.027	24.927	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	202	TRP	0	0.038	0.021	23.714	0.005	0.005	0.000	0.000	0.000	0.000
197	A	203	ILE	0	0.044	0.027	24.241	0.018	0.018	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.880	-0.956	24.108	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	205	HIS	1	0.778	0.867	21.591	0.112	0.112	0.000	0.000	0.000	0.000
200	A	206	TYR	0	-0.077	-0.043	18.105	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	207	PHE	0	0.089	0.029	19.930	0.006	0.006	0.000	0.000	0.000	0.000
202	A	208	ALA	0	-0.029	0.002	21.730	0.020	0.020	0.000	0.000	0.000	0.000
203	A	209	PRO	0	-0.055	-0.038	18.159	0.014	0.014	0.000	0.000	0.000	0.000
204	A	210	GLN	0	0.023	0.020	17.038	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	211	ALA	0	0.067	0.031	18.184	0.044	0.044	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.864	0.925	19.499	0.028	0.028	0.000	0.000	0.000	0.000
207	A	213	ALA	0	-0.029	0.002	14.660	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.765	-0.881	16.135	0.431	0.431	0.000	0.000	0.000	0.000
209	A	215	GLU	-1	-0.947	-0.964	18.046	0.257	0.257	0.000	0.000	0.000	0.000
210	A	216	ILE	0	0.007	-0.015	15.515	0.034	0.034	0.000	0.000	0.000	0.000
211	A	217	PHE	0	0.000	0.014	9.600	0.024	0.024	0.000	0.000	0.000	0.000
212	A	218	ARG	1	0.885	0.922	14.740	-0.346	-0.346	0.000	0.000	0.000	0.000
213	A	219	ARG	1	0.939	0.975	17.225	-0.278	-0.278	0.000	0.000	0.000	0.000
214	A	220	LYS	1	0.832	0.912	8.859	-1.538	-1.538	0.000	0.000	0.000	0.000
215	A	221	HIS	0	-0.007	0.011	9.647	0.277	0.277	0.000	0.000	0.000	0.000
216	A	222	ALA	0	0.030	0.013	14.580	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	223	GLY	0	0.008	0.010	18.323	0.021	0.021	0.000	0.000	0.000	0.000
218	A	224	SER	0	-0.010	0.006	13.986	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	225	ARG	1	0.880	0.915	17.064	-0.574	-0.574	0.000	0.000	0.000	0.000
220	A	226	ILE	0	0.040	0.022	13.262	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	227	VAL	0	0.007	-0.002	12.933	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	228	GLU	-1	-0.841	-0.910	15.605	0.418	0.418	0.000	0.000	0.000	0.000
223	A	229	GLU	-1	-0.815	-0.885	19.166	0.538	0.538	0.000	0.000	0.000	0.000
224	A	230	LEU	0	0.016	0.023	13.706	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	231	ILE	0	-0.034	-0.007	16.973	-0.063	-0.063	0.000	0.000	0.000	0.000
226	A	232	THR	0	-0.027	-0.027	19.515	-0.067	-0.067	0.000	0.000	0.000	0.000
227	A	233	SER	0	-0.036	-0.024	20.207	-0.046	-0.046	0.000	0.000	0.000	0.000
228	A	234	ASN	0	-0.049	-0.032	16.992	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	235	HIS	0	-0.063	-0.047	21.317	-0.047	-0.047	0.000	0.000	0.000	0.000
230	A	236	HIS	0	0.012	0.024	24.641	-0.030	-0.030	0.000	0.000	0.000	0.000
231	A	237	GLU	-1	-0.883	-0.933	21.752	0.255	0.255	0.000	0.000	0.000	0.000
232	A	238	ALA	0	-0.010	-0.009	24.488	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	239	GLU	-1	-0.910	-0.966	26.334	0.127	0.127	0.000	0.000	0.000	0.000
234	A	240	LEU	0	-0.026	-0.008	28.404	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	241	TYR	0	-0.001	-0.001	28.064	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	242	SER	0	-0.041	-0.026	30.078	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	243	LYS	1	0.841	0.931	32.047	-0.144	-0.144	0.000	0.000	0.000	0.000
238	A	244	TYR	0	-0.090	-0.095	33.371	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	245	LYS	1	0.845	0.928	32.078	-0.056	-0.056	0.000	0.000	0.000	0.000
240	A	246	ALA	0	-0.036	-0.015	33.599	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	247	TYR	0	-0.028	-0.036	35.637	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	248	TYR	0	-0.002	0.008	27.925	0.002	0.002	0.000	0.000	0.000	0.000
243	A	249	GLY	0	0.049	0.024	29.663	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	250	TYR	0	0.024	0.017	22.412	0.008	0.008	0.000	0.000	0.000	0.000
245	A	251	ALA	0	-0.012	0.004	28.258	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	252	PHE	0	0.001	-0.003	24.430	0.008	0.008	0.000	0.000	0.000	0.000
247	A	253	PHE	0	-0.002	-0.003	28.619	0.002	0.002	0.000	0.000	0.000	0.000
248	A	254	ILE	0	-0.012	-0.008	29.199	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	255	CYS	0	-0.037	-0.017	30.337	0.012	0.012	0.000	0.000	0.000	0.000
250	A	256	LYS	1	0.883	0.959	31.858	0.078	0.078	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.772	0.900	31.962	0.061	0.061	0.000	0.000	0.000	0.000
252	A	258	GLY	0	0.028	0.006	34.435	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	259	PHE	0	0.004	-0.006	36.833	-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)