FMO DATABASE

FMODB ID: R9L98

Calculation Name: 4J3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J3C

Chain ID: A

ChEMBL ID:

UniProt ID: Q92RS8

Base Structure: X-ray

Registration Date: 2023-06-22

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2789827.891827
FMO2-HF: Nuclear repulsion	2697364.102217
FMO2-HF: Total energy	-92463.78961
FMO2-MP2: Total energy	-92734.22571

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:MET)

Summations of interaction energy for fragment #1(A:7:MET)

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.
-6.273	-2.367	10.315	-4.322	-9.895	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.002

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	ARG	1	0.813	0.893	3.463	1.259	3.573	0.040	-1.223	-1.131	0.002
4	A	10	LEU	0	-0.036	-0.002	5.900	0.254	0.254	0.000	0.000	0.000	0.000
5	A	11	PHE	0	0.008	-0.016	9.056	0.189	0.189	0.000	0.000	0.000	0.000
6	A	12	ILE	0	-0.042	-0.015	11.808	0.062	0.062	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.838	-0.936	14.373	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	14	ASN	0	-0.027	-0.014	16.398	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	15	ALA	0	-0.018	-0.001	16.717	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.031	-0.014	12.016	0.055	0.055	0.000	0.000	0.000	0.000
11	A	17	HIS	0	-0.026	-0.016	15.727	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.047	0.017	14.241	0.061	0.061	0.000	0.000	0.000	0.000
13	A	19	GLY	0	-0.014	-0.003	14.335	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.052	-0.012	15.142	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.944	0.969	14.588	-0.266	-0.266	0.000	0.000	0.000	0.000
16	A	22	HIS	0	0.021	0.005	13.547	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.947	-0.965	14.690	0.275	0.275	0.000	0.000	0.000	0.000
18	A	24	ALA	0	0.030	-0.006	13.892	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.043	0.022	15.353	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.850	0.941	18.123	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.802	-0.884	13.375	-0.107	-0.107	0.000	0.000	0.000	0.000
22	A	28	GLN	0	-0.383	-0.475	13.629	0.001	0.001	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.413	-0.193	7.534	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	30	ASN	0	0.594	0.484	11.062	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	31	TYR	0	0.024	0.107	10.360	0.003	0.003	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.027	-0.037	10.067	0.169	0.169	0.000	0.000	0.000	0.000
27	A	33	ILE	0	-0.081	-0.044	11.465	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	34	ASN	0	-0.031	0.016	14.809	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	35	VAL	0	0.023	-0.041	12.059	0.075	0.075	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.080	0.019	6.458	0.031	0.031	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.937	0.987	9.166	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.004	0.020	4.906	0.076	0.076	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.035	0.004	9.324	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	40	GLU	-1	-0.937	-0.978	10.493	0.699	0.699	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.024	0.017	10.004	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	42	SER	0	-0.077	-0.037	6.602	0.156	0.156	0.000	0.000	0.000	0.000
37	A	43	SER	0	0.007	0.006	2.890	-1.277	-3.209	5.541	-1.323	-2.286	0.002
38	A	44	LEU	0	-0.027	-0.016	2.319	-0.986	0.225	2.273	-1.296	-2.188	-0.007
39	A	45	LEU	0	0.000	0.008	2.167	-0.130	1.112	1.262	-0.047	-2.456	-0.005
40	A	46	VAL	0	0.016	0.008	4.505	-0.803	-0.794	-0.001	-0.015	0.008	0.000
41	A	47	PHE	0	-0.004	-0.018	8.193	0.090	0.090	0.000	0.000	0.000	0.000
42	A	48	ASN	0	0.027	-0.016	11.106	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.005	0.017	14.721	0.001	0.001	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.787	0.896	16.728	0.007	0.007	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.797	-0.878	15.806	0.103	0.103	0.000	0.000	0.000	0.000
46	A	52	GLY	0	-0.003	0.003	13.967	0.076	0.076	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.796	-0.896	7.111	-1.228	-1.228	0.000	0.000	0.000	0.000
48	A	54	TRP	0	0.007	-0.009	8.845	0.120	0.120	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.767	0.864	2.329	-3.696	-2.763	1.201	-0.412	-1.721	-0.001
50	A	56	ALA	0	-0.013	-0.011	5.904	-0.920	-0.920	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.828	-0.896	6.030	2.714	2.843	-0.001	-0.006	-0.121	0.000
52	A	58	ILE	0	-0.013	0.000	7.459	-0.458	-0.458	0.000	0.000	0.000	0.000
53	A	59	ALA	0	0.013	0.007	10.827	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.039	-0.003	14.360	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	61	PRO	0	0.029	0.023	16.560	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	62	SER	0	0.065	0.022	20.279	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	63	ARG	1	1.021	1.177	19.213	-0.302	-0.302	0.000	0.000	0.000	0.000
58	A	64	LYN	1	0.029	0.197	15.896	-0.261	-0.261	0.000	0.000	0.000	0.000
59	A	65	GLN	-1	-0.073	-0.254	18.670	0.178	0.178	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.005	-0.101	13.208	0.047	0.047	0.000	0.000	0.000	0.000
61	A	67	VAL	0	-0.052	-0.016	14.818	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.019	0.006	9.367	0.132	0.132	0.000	0.000	0.000	0.000
63	A	69	VAL	0	-0.018	-0.024	11.374	-0.165	-0.165	0.000	0.000	0.000	0.000
64	A	70	ALA	0	0.021	0.020	10.076	0.286	0.286	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.038	-0.017	8.358	-0.210	-0.210	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.840	-0.914	6.490	1.011	1.011	0.000	0.000	0.000	0.000
67	A	73	GLN	0	-0.051	-0.025	9.291	0.220	0.220	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.012	-0.013	6.825	0.055	0.055	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.775	0.876	8.515	0.574	0.574	0.000	0.000	0.000	0.000
70	A	76	PRO	0	0.033	0.032	12.210	0.037	0.037	0.000	0.000	0.000	0.000
71	A	77	GLN	0	0.011	-0.012	15.112	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.034	-0.005	15.511	0.023	0.023	0.000	0.000	0.000	0.000
73	A	79	ALA	0	-0.006	-0.002	18.591	0.016	0.016	0.000	0.000	0.000	0.000
74	A	80	PRO	0	-0.002	-0.015	20.944	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	81	CYS	0	0.030	0.034	20.197	0.003	0.003	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.789	-0.896	22.636	-0.126	-0.126	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.006	0.017	24.978	0.012	0.012	0.000	0.000	0.000	0.000
78	A	84	VAL	0	0.025	0.012	26.256	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	85	TYR	0	0.014	0.000	26.386	0.005	0.005	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.010	-0.003	28.698	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	PHE	0	0.019	-0.004	28.558	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.043	0.045	32.072	0.005	0.005	0.000	0.000	0.000	0.000
83	A	89	PRO	0	-0.043	-0.017	32.096	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.006	0.005	30.851	0.011	0.011	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.837	0.915	33.629	0.110	0.110	0.000	0.000	0.000	0.000
86	A	92	VAL	0	-0.083	-0.050	34.177	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.057	0.020	30.282	0.001	0.001	0.000	0.000	0.000	0.000
88	A	94	ARG	1	0.769	0.850	23.980	0.307	0.307	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.051	0.026	26.999	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.750	-0.839	22.155	-0.326	-0.326	0.000	0.000	0.000	0.000
91	A	97	TYR	0	0.031	-0.002	21.486	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	98	LEU	0	-0.027	-0.001	22.482	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	99	VAL	0	-0.001	0.007	21.627	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	100	GLN	0	-0.015	-0.022	17.536	0.032	0.032	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.840	0.908	18.379	0.482	0.482	0.000	0.000	0.000	0.000
96	A	102	ALA	0	0.009	0.013	20.689	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.006	0.006	16.450	0.013	0.013	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.856	-0.920	15.491	-0.607	-0.607	0.000	0.000	0.000	0.000
99	A	105	MET	0	-0.082	-0.029	17.325	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	106	GLY	0	0.045	0.027	19.586	0.038	0.038	0.000	0.000	0.000	0.000
101	A	107	ALA	0	-0.043	-0.022	20.563	0.036	0.036	0.000	0.000	0.000	0.000
102	A	108	GLY	0	0.027	0.011	21.871	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.038	-0.017	23.621	0.009	0.009	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.012	0.003	23.168	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	111	GLN	0	-0.009	-0.025	27.082	0.013	0.013	0.000	0.000	0.000	0.000
106	A	112	PRO	0	-0.015	-0.002	30.299	0.002	0.002	0.000	0.000	0.000	0.000
107	A	113	VAL	0	0.014	0.004	32.549	0.011	0.011	0.000	0.000	0.000	0.000
108	A	114	MET	0	-0.063	-0.031	35.959	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.013	-0.039	38.723	0.003	0.003	0.000	0.000	0.000	0.000
110	A	116	GLN	0	0.003	-0.004	41.385	0.000	0.000	0.000	0.000	0.000	0.000
111	A	117	HIS	0	-0.073	-0.043	42.148	0.007	0.007	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.046	-0.001	37.513	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	119	GLN	0	0.037	0.016	38.998	0.007	0.007	0.000	0.000	0.000	0.000
114	A	120	GLY	0	0.008	0.013	35.616	0.002	0.002	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.930	0.951	35.065	0.113	0.113	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.055	0.033	30.579	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	123	GLY	0	-0.023	-0.002	30.957	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	124	SER	0	0.010	-0.007	29.517	0.002	0.002	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.104	0.041	28.540	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.942	-0.957	25.883	-0.155	-0.155	0.000	0.000	0.000	0.000
121	A	127	ARG	1	0.952	0.967	24.447	0.194	0.194	0.000	0.000	0.000	0.000
122	A	128	VAL	0	0.015	0.024	23.671	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.881	0.915	22.682	0.133	0.133	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.030	0.029	19.972	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	131	ASN	0	-0.037	-0.036	18.788	-0.069	-0.069	0.000	0.000	0.000	0.000
126	A	132	VAL	0	-0.011	-0.004	18.412	-0.062	-0.062	0.000	0.000	0.000	0.000
127	A	133	ILE	0	-0.013	0.000	14.938	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.874	-0.924	14.369	-0.743	-0.743	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.007	-0.007	13.483	-0.169	-0.169	0.000	0.000	0.000	0.000
130	A	136	ALA	0	-0.017	-0.009	13.376	-0.116	-0.116	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.840	-0.924	10.244	-0.990	-0.990	0.000	0.000	0.000	0.000
132	A	138	GLN	0	-0.057	-0.032	8.692	-0.761	-0.761	0.000	0.000	0.000	0.000
133	A	139	CYS	0	-0.041	-0.022	9.111	-0.275	-0.275	0.000	0.000	0.000	0.000
134	A	140	GLY	0	-0.016	0.017	9.002	0.071	0.071	0.000	0.000	0.000	0.000
135	A	141	VAL	0	0.027	0.023	9.657	0.201	0.201	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.010	-0.004	10.331	0.010	0.010	0.000	0.000	0.000	0.000
137	A	143	GLY	0	-0.013	0.007	13.967	0.083	0.083	0.000	0.000	0.000	0.000
138	A	144	ILE	0	-0.006	-0.011	15.414	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	145	PRO	0	-0.003	0.008	18.487	0.039	0.039	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.010	0.017	21.725	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.037	-0.023	24.139	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.884	-0.936	26.788	-0.126	-0.126	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.873	-0.961	30.552	-0.132	-0.132	0.000	0.000	0.000	0.000
144	A	150	PRO	0	-0.039	-0.017	33.413	0.001	0.001	0.000	0.000	0.000	0.000
145	A	151	ARG	1	0.890	0.948	35.145	0.099	0.099	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.807	0.888	38.049	0.078	0.078	0.000	0.000	0.000	0.000
147	A	153	LEU	0	0.027	0.015	38.982	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.780	-0.894	40.708	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.882	-0.943	41.854	-0.076	-0.076	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.069	-0.029	36.301	0.002	0.002	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.003	-0.004	40.227	0.001	0.001	0.000	0.000	0.000	0.000
152	A	158	ILE	0	-0.031	-0.011	42.271	0.003	0.003	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.892	-0.934	41.192	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	160	TRP	0	-0.019	-0.010	34.132	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	161	PRO	0	0.011	0.018	36.597	0.006	0.006	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.903	0.918	38.926	0.066	0.066	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.864	-0.911	36.299	-0.086	-0.086	0.000	0.000	0.000	0.000
158	A	164	ARG	1	0.767	0.866	30.004	0.127	0.127	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.809	0.904	35.658	0.091	0.091	0.000	0.000	0.000	0.000
160	A	166	ILE	0	-0.013	-0.013	34.945	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.028	0.016	33.618	0.006	0.006	0.000	0.000	0.000	0.000
162	A	168	PHE	0	0.018	-0.005	34.975	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	169	CYS	0	-0.034	-0.014	34.652	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.852	-0.933	37.363	-0.093	-0.093	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.938	-0.956	40.857	-0.094	-0.094	0.000	0.000	0.000	0.000
166	A	172	GLY	0	-0.009	-0.001	42.299	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	ASN	0	-0.081	-0.077	43.580	0.006	0.006	0.000	0.000	0.000	0.000
168	A	174	ASP	-1	-0.804	-0.857	46.202	-0.072	-0.072	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.059	-0.035	42.601	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	176	GLN	0	-0.031	-0.040	39.834	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	177	ASN	0	-0.008	-0.012	36.480	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	178	PRO	0	0.048	0.025	33.801	0.005	0.005	0.000	0.000	0.000	0.000
173	A	179	LEU	0	0.029	0.014	31.651	0.003	0.003	0.000	0.000	0.000	0.000
174	A	180	PRO	0	0.019	0.004	35.515	0.002	0.002	0.000	0.000	0.000	0.000
175	A	181	ILE	0	-0.024	-0.006	38.502	0.004	0.004	0.000	0.000	0.000	0.000
176	A	182	LEU	0	-0.024	-0.023	31.938	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	GLU	-1	-0.911	-0.965	35.244	-0.105	-0.105	0.000	0.000	0.000	0.000
178	A	184	GLY	0	-0.065	-0.013	36.866	0.005	0.005	0.000	0.000	0.000	0.000
179	A	185	ILE	0	-0.075	-0.025	35.309	0.004	0.004	0.000	0.000	0.000	0.000
180	A	186	ALA	0	0.013	0.008	36.798	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.857	-0.908	36.348	-0.087	-0.087	0.000	0.000	0.000	0.000
182	A	188	ARG	1	0.939	0.959	30.726	0.083	0.083	0.000	0.000	0.000	0.000
183	A	189	ARG	1	0.830	0.924	31.367	0.089	0.089	0.000	0.000	0.000	0.000
184	A	190	LEU	0	0.063	0.029	29.799	0.005	0.005	0.000	0.000	0.000	0.000
185	A	191	ALA	0	0.014	0.005	30.751	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	192	LEU	0	-0.014	0.023	28.793	0.006	0.006	0.000	0.000	0.000	0.000
187	A	193	LEU	0	-0.013	-0.008	31.709	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	194	ILE	0	-0.034	-0.017	30.895	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.028	0.011	34.013	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	PRO	0	0.010	-0.004	35.173	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	197	GLU	-1	-0.787	-0.908	35.607	-0.140	-0.140	0.000	0.000	0.000	0.000
192	A	198	GLY	0	-0.040	-0.014	37.735	0.003	0.003	0.000	0.000	0.000	0.000
193	A	199	GLY	0	0.010	0.016	39.590	0.006	0.006	0.000	0.000	0.000	0.000
194	A	200	PHE	0	0.008	0.003	37.653	0.001	0.001	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.004	-0.037	42.890	0.004	0.004	0.000	0.000	0.000	0.000
196	A	202	GLU	-1	-0.800	-0.912	46.498	-0.080	-0.080	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.049	0.024	49.147	0.001	0.001	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.749	-0.838	43.276	-0.096	-0.096	0.000	0.000	0.000	0.000
199	A	205	ARG	1	0.831	0.910	44.234	0.086	0.086	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.867	-0.930	45.914	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	207	LEU	0	-0.033	-0.014	45.674	0.002	0.002	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.014	0.000	40.647	0.001	0.001	0.000	0.000	0.000	0.000
203	A	209	ARG	1	0.860	0.923	44.182	0.082	0.082	0.000	0.000	0.000	0.000
204	A	210	SER	0	-0.084	-0.033	46.252	0.003	0.003	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.846	0.923	43.451	0.073	0.073	0.000	0.000	0.000	0.000
206	A	212	ASP	-1	-0.850	-0.924	44.878	-0.066	-0.066	0.000	0.000	0.000	0.000
207	A	213	PHE	0	-0.030	-0.027	40.011	0.000	0.000	0.000	0.000	0.000	0.000
208	A	214	VAL	0	-0.023	0.001	39.749	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	215	THR	0	-0.002	0.002	38.702	0.006	0.006	0.000	0.000	0.000	0.000
210	A	216	ALA	0	-0.010	0.010	38.525	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	217	ILE	0	0.000	-0.012	33.555	0.001	0.001	0.000	0.000	0.000	0.000
212	A	218	PRO	0	0.028	0.049	38.001	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	219	LEU	0	-0.016	-0.033	32.451	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	220	GLY	0	-0.008	0.002	35.649	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	221	PRO	0	0.000	-0.009	37.222	0.002	0.002	0.000	0.000	0.000	0.000
216	A	222	ARG	1	0.927	0.969	34.181	0.141	0.141	0.000	0.000	0.000	0.000
217	A	223	ILE	0	0.047	0.032	37.373	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.016	-0.006	31.871	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	225	ARG	1	0.983	0.981	31.469	0.182	0.182	0.000	0.000	0.000	0.000
220	A	226	ALA	0	0.080	0.028	32.288	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	227	ASP	-1	-0.838	-0.931	27.550	-0.221	-0.221	0.000	0.000	0.000	0.000
222	A	228	THR	0	-0.096	-0.047	27.333	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	229	ALA	0	0.006	-0.003	28.484	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	230	ALA	0	0.031	0.036	27.485	0.002	0.002	0.000	0.000	0.000	0.000
225	A	231	VAL	0	0.031	0.012	22.908	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	232	ALA	0	-0.015	-0.016	25.479	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	233	ALA	0	0.034	0.002	27.974	0.006	0.006	0.000	0.000	0.000	0.000
228	A	234	MET	0	-0.008	-0.004	24.562	0.003	0.003	0.000	0.000	0.000	0.000
229	A	235	ALA	0	0.029	0.026	24.576	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	236	VAL	0	-0.022	-0.010	25.515	0.008	0.008	0.000	0.000	0.000	0.000
231	A	237	ILE	0	0.012	0.019	28.129	0.012	0.012	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.023	-0.017	22.269	0.039	0.039	0.000	0.000	0.000	0.000
233	A	239	ALA	0	-0.037	-0.020	25.676	0.005	0.005	0.000	0.000	0.000	0.000
234	A	240	THR	0	-0.043	-0.030	26.586	0.013	0.013	0.000	0.000	0.000	0.000
235	A	241	LEU	0	-0.029	-0.018	29.290	0.009	0.009	0.000	0.000	0.000	0.000
236	A	242	GLY	0	-0.022	0.002	26.134	0.007	0.007	0.000	0.000	0.000	0.000
237	A	243	ASP	-1	-0.931	-0.963	21.201	-0.275	-0.275	0.000	0.000	0.000	0.000
238	A	244	TRP	0	0.009	-0.008	20.236	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	245	ARG	1	0.821	0.929	22.597	0.149	0.149	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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