FMO DATABASE

FMODB ID: V5191

Calculation Name: 3I4F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I4F

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3113508.317297
FMO2-HF: Nuclear repulsion	3018134.628587
FMO2-HF: Total energy	-95373.68871
FMO2-MP2: Total energy	-95649.735635

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:37:PHE)

Summations of interaction energy for fragment #1(A:37:PHE)

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.
-1.02	0.557	0.006	-0.571	-1.012	0.002

Interaction energy analysis for fragmet #1(A:37:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / 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	39	ARG	1	0.773	0.852	3.878	1.693	2.976	-0.007	-0.511	-0.765	0.002
4	A	40	HIS	0	0.015	0.029	6.526	0.698	0.698	0.000	0.000	0.000	0.000
5	A	41	ALA	0	-0.011	-0.004	8.703	-0.277	-0.277	0.000	0.000	0.000	0.000
6	A	42	LEU	0	0.016	0.018	12.491	0.087	0.087	0.000	0.000	0.000	0.000
7	A	43	ILE	0	-0.024	-0.007	15.546	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	44	THR	0	0.052	0.023	18.879	0.010	0.010	0.000	0.000	0.000	0.000
9	A	45	ALA	0	0.011	-0.003	22.363	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	46	GLY	0	0.001	0.018	21.195	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	47	THR	0	0.025	0.004	21.840	0.008	0.008	0.000	0.000	0.000	0.000
12	A	48	LYS	1	0.896	0.945	24.352	-0.123	-0.123	0.000	0.000	0.000	0.000
13	A	49	GLY	0	-0.025	-0.009	26.871	0.001	0.001	0.000	0.000	0.000	0.000
14	A	50	LEU	0	0.022	-0.007	26.234	0.004	0.004	0.000	0.000	0.000	0.000
15	A	51	GLY	0	0.036	0.018	23.094	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	52	LYS	1	0.844	0.948	22.063	-0.089	-0.089	0.000	0.000	0.000	0.000
17	A	53	GLN	0	0.048	0.012	22.169	0.006	0.006	0.000	0.000	0.000	0.000
18	A	54	VAL	0	-0.038	-0.020	18.958	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	55	THR	0	0.005	-0.014	17.612	0.009	0.009	0.000	0.000	0.000	0.000
20	A	56	GLU	-1	-0.824	-0.896	17.452	0.155	0.155	0.000	0.000	0.000	0.000
21	A	57	LYS	1	0.840	0.902	18.251	0.010	0.010	0.000	0.000	0.000	0.000
22	A	58	LEU	0	-0.013	-0.015	14.140	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	59	LEU	0	0.010	0.012	13.429	0.010	0.010	0.000	0.000	0.000	0.000
24	A	60	ALA	0	-0.022	-0.009	13.793	0.007	0.007	0.000	0.000	0.000	0.000
25	A	61	LYS	1	0.744	0.875	12.356	0.210	0.210	0.000	0.000	0.000	0.000
26	A	62	GLY	0	0.006	0.010	9.483	-0.144	-0.144	0.000	0.000	0.000	0.000
27	A	63	TYR	0	0.001	-0.007	8.426	0.241	0.241	0.000	0.000	0.000	0.000
28	A	64	SER	0	-0.008	-0.008	7.855	0.269	0.269	0.000	0.000	0.000	0.000
29	A	65	VAL	0	-0.031	-0.029	9.765	-0.181	-0.181	0.000	0.000	0.000	0.000
30	A	66	THR	0	0.012	0.004	13.034	0.069	0.069	0.000	0.000	0.000	0.000
31	A	67	VAL	0	-0.009	-0.004	15.291	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	68	THR	0	0.012	0.004	18.827	0.000	0.000	0.000	0.000	0.000	0.000
33	A	69	TYR	0	0.015	-0.003	22.175	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	70	HIS	0	-0.003	0.010	25.715	0.008	0.008	0.000	0.000	0.000	0.000
35	A	71	SER	0	0.052	0.007	28.991	0.001	0.001	0.000	0.000	0.000	0.000
36	A	72	ASP	-1	-0.837	-0.893	30.179	0.121	0.121	0.000	0.000	0.000	0.000
37	A	73	THR	0	0.064	0.023	28.324	0.008	0.008	0.000	0.000	0.000	0.000
38	A	74	THR	0	0.022	-0.001	28.282	0.008	0.008	0.000	0.000	0.000	0.000
39	A	75	ALA	0	-0.044	-0.013	27.686	0.001	0.001	0.000	0.000	0.000	0.000
40	A	76	MET	0	-0.031	0.000	23.848	0.018	0.018	0.000	0.000	0.000	0.000
41	A	77	GLU	-1	-0.879	-0.952	24.257	0.217	0.217	0.000	0.000	0.000	0.000
42	A	78	THR	0	-0.059	-0.045	25.848	0.003	0.003	0.000	0.000	0.000	0.000
43	A	79	MET	0	-0.043	0.013	21.180	0.008	0.008	0.000	0.000	0.000	0.000
44	A	80	LYS	1	0.828	0.895	18.181	-0.381	-0.381	0.000	0.000	0.000	0.000
45	A	81	GLU	-1	-0.881	-0.946	21.420	0.220	0.220	0.000	0.000	0.000	0.000
46	A	82	THR	0	-0.083	-0.055	22.762	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	83	TYR	0	-0.090	-0.070	17.861	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	84	LYS	1	0.865	0.946	18.062	-0.221	-0.221	0.000	0.000	0.000	0.000
49	A	85	ASP	-1	-0.933	-0.973	18.068	0.225	0.225	0.000	0.000	0.000	0.000
50	A	86	VAL	0	-0.071	-0.037	13.627	0.012	0.012	0.000	0.000	0.000	0.000
51	A	87	GLU	-1	-0.788	-0.857	14.022	0.447	0.447	0.000	0.000	0.000	0.000
52	A	88	GLU	-1	-0.915	-0.963	11.051	0.667	0.667	0.000	0.000	0.000	0.000
53	A	89	ARG	1	0.751	0.866	9.166	-0.337	-0.337	0.000	0.000	0.000	0.000
54	A	90	LEU	0	-0.002	-0.001	11.259	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	91	GLN	0	0.020	0.034	14.433	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	92	PHE	0	0.024	-0.009	15.982	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	93	VAL	0	-0.002	0.002	18.690	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	94	GLN	0	-0.016	-0.009	21.477	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	95	ALA	0	0.013	-0.016	24.095	0.008	0.008	0.000	0.000	0.000	0.000
60	A	96	ASP	-1	-0.790	-0.849	26.137	0.104	0.104	0.000	0.000	0.000	0.000
61	A	97	VAL	0	0.006	-0.017	24.550	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	98	THR	0	0.010	-0.006	27.126	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	99	LYS	1	0.811	0.897	29.478	-0.112	-0.112	0.000	0.000	0.000	0.000
64	A	100	LYS	1	0.921	0.945	27.520	-0.103	-0.103	0.000	0.000	0.000	0.000
65	A	101	GLU	-1	-0.831	-0.912	26.263	0.134	0.134	0.000	0.000	0.000	0.000
66	A	102	ASP	-1	-0.752	-0.866	25.739	0.195	0.195	0.000	0.000	0.000	0.000
67	A	103	LEU	0	-0.055	-0.027	23.277	0.022	0.022	0.000	0.000	0.000	0.000
68	A	104	HIS	0	-0.051	-0.029	21.710	0.007	0.007	0.000	0.000	0.000	0.000
69	A	105	LYS	1	0.825	0.916	20.893	-0.182	-0.182	0.000	0.000	0.000	0.000
70	A	106	ILE	0	0.024	0.005	19.617	0.033	0.033	0.000	0.000	0.000	0.000
71	A	107	VAL	0	-0.010	0.006	16.397	0.056	0.056	0.000	0.000	0.000	0.000
72	A	108	GLU	-1	-0.903	-0.948	15.989	0.332	0.332	0.000	0.000	0.000	0.000
73	A	109	GLU	-1	-0.847	-0.925	16.602	0.512	0.512	0.000	0.000	0.000	0.000
74	A	110	ALA	0	0.003	0.011	13.280	0.088	0.088	0.000	0.000	0.000	0.000
75	A	111	MET	0	-0.056	-0.022	11.398	0.205	0.205	0.000	0.000	0.000	0.000
76	A	112	SER	0	-0.068	-0.049	11.916	0.097	0.097	0.000	0.000	0.000	0.000
77	A	113	HIS	0	-0.073	-0.022	11.831	0.039	0.039	0.000	0.000	0.000	0.000
78	A	114	PHE	0	-0.010	-0.005	7.748	0.213	0.213	0.000	0.000	0.000	0.000
79	A	115	GLY	0	-0.050	-0.016	7.125	0.594	0.594	0.000	0.000	0.000	0.000
80	A	116	LYS	1	0.812	0.907	3.390	-4.790	-4.496	0.013	-0.060	-0.247	0.000
81	A	117	ILE	0	0.018	-0.009	8.785	0.144	0.144	0.000	0.000	0.000	0.000
82	A	118	ASP	-1	-0.763	-0.845	6.990	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	119	PHE	0	0.003	-0.016	10.064	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	120	LEU	0	0.004	0.004	13.286	0.092	0.092	0.000	0.000	0.000	0.000
85	A	121	ILE	0	-0.004	-0.008	16.484	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	122	ASN	0	-0.007	-0.017	19.400	0.038	0.038	0.000	0.000	0.000	0.000
87	A	123	ASN	0	0.005	-0.019	22.688	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	124	ALA	0	-0.058	-0.020	24.461	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	125	GLY	0	0.033	-0.002	26.844	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	126	PRO	0	-0.053	0.003	30.188	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	127	TYR	0	0.049	0.007	33.634	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	128	VAL	0	0.039	0.029	36.496	0.001	0.001	0.000	0.000	0.000	0.000
93	A	129	PHE	0	0.053	0.034	36.312	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	130	GLU	-1	-0.912	-0.957	41.502	0.041	0.041	0.000	0.000	0.000	0.000
95	A	131	ARG	1	0.886	0.939	44.210	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	132	LYS	1	0.826	0.902	45.769	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	133	LYS	1	0.953	0.960	46.877	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	134	LEU	0	0.026	0.008	45.207	0.001	0.001	0.000	0.000	0.000	0.000
99	A	135	VAL	0	-0.031	-0.022	47.762	0.001	0.001	0.000	0.000	0.000	0.000
100	A	136	ASP	-1	-0.839	-0.909	49.686	0.024	0.024	0.000	0.000	0.000	0.000
101	A	137	TYR	0	-0.100	-0.065	42.133	0.002	0.002	0.000	0.000	0.000	0.000
102	A	138	GLU	-1	-0.856	-0.905	46.228	0.037	0.037	0.000	0.000	0.000	0.000
103	A	139	GLU	-1	-0.900	-0.958	44.237	0.044	0.044	0.000	0.000	0.000	0.000
104	A	140	ASP	-1	-0.880	-0.948	42.074	0.055	0.055	0.000	0.000	0.000	0.000
105	A	141	GLU	-1	-0.798	-0.868	40.651	0.043	0.043	0.000	0.000	0.000	0.000
106	A	142	TRP	0	-0.012	-0.017	40.144	0.000	0.000	0.000	0.000	0.000	0.000
107	A	143	ASN	0	-0.041	-0.040	39.151	0.000	0.000	0.000	0.000	0.000	0.000
108	A	144	GLU	-1	-0.922	-0.963	35.646	0.074	0.074	0.000	0.000	0.000	0.000
109	A	145	MET	0	-0.060	-0.005	35.148	0.002	0.002	0.000	0.000	0.000	0.000
110	A	146	ILE	0	0.036	0.008	34.856	0.001	0.001	0.000	0.000	0.000	0.000
111	A	147	GLN	0	-0.028	-0.030	31.383	0.003	0.003	0.000	0.000	0.000	0.000
112	A	148	GLY	0	0.042	0.002	31.019	0.006	0.006	0.000	0.000	0.000	0.000
113	A	149	ASN	0	-0.105	-0.065	29.985	0.006	0.006	0.000	0.000	0.000	0.000
114	A	150	LEU	0	-0.017	0.011	29.802	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	151	THR	0	-0.015	-0.007	29.279	0.001	0.001	0.000	0.000	0.000	0.000
116	A	152	ALA	0	0.023	0.013	27.272	0.005	0.005	0.000	0.000	0.000	0.000
117	A	153	VAL	0	0.035	0.020	24.078	0.011	0.011	0.000	0.000	0.000	0.000
118	A	154	PHE	0	-0.004	0.003	24.535	0.003	0.003	0.000	0.000	0.000	0.000
119	A	155	HIS	0	0.003	-0.010	25.424	0.004	0.004	0.000	0.000	0.000	0.000
120	A	156	LEU	0	0.042	0.016	19.964	0.011	0.011	0.000	0.000	0.000	0.000
121	A	157	LEU	0	0.007	0.010	20.519	0.012	0.012	0.000	0.000	0.000	0.000
122	A	158	LYS	1	0.923	0.959	21.064	-0.077	-0.077	0.000	0.000	0.000	0.000
123	A	159	LEU	0	-0.044	-0.013	20.001	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	160	VAL	0	0.025	0.007	15.052	0.020	0.020	0.000	0.000	0.000	0.000
125	A	161	VAL	0	0.009	0.021	16.114	0.000	0.000	0.000	0.000	0.000	0.000
126	A	162	PRO	0	-0.027	-0.017	17.229	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	163	VAL	0	-0.039	-0.016	11.839	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	164	MET	0	-0.017	0.001	12.765	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.827	0.886	13.688	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	166	LYS	1	0.890	0.949	13.207	-0.205	-0.205	0.000	0.000	0.000	0.000
131	A	167	GLN	0	-0.050	-0.038	8.640	0.119	0.119	0.000	0.000	0.000	0.000
132	A	168	ASN	0	-0.094	-0.028	10.458	-0.100	-0.100	0.000	0.000	0.000	0.000
133	A	169	PHE	0	0.046	0.024	10.014	-0.093	-0.093	0.000	0.000	0.000	0.000
134	A	170	GLY	0	0.024	0.011	11.957	0.082	0.082	0.000	0.000	0.000	0.000
135	A	171	ARG	1	0.801	0.922	13.552	0.238	0.238	0.000	0.000	0.000	0.000
136	A	172	ILE	0	0.028	0.015	15.650	0.050	0.050	0.000	0.000	0.000	0.000
137	A	173	ILE	0	-0.004	-0.003	18.349	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	174	ASN	0	0.025	0.001	20.875	0.037	0.037	0.000	0.000	0.000	0.000
139	A	175	TYR	0	0.016	0.001	23.499	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	176	GLY	0	0.050	0.001	27.324	0.004	0.004	0.000	0.000	0.000	0.000
141	A	177	PHE	0	-0.032	-0.025	30.805	0.005	0.005	0.000	0.000	0.000	0.000
142	A	178	GLN	0	0.028	-0.011	33.966	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	179	GLY	0	0.013	0.003	35.814	0.002	0.002	0.000	0.000	0.000	0.000
144	A	180	ALA	0	-0.019	0.001	33.625	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	181	ASP	-1	-0.770	-0.888	33.127	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	182	SER	0	-0.096	-0.054	34.976	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	183	ALA	0	-0.006	-0.003	37.631	0.001	0.001	0.000	0.000	0.000	0.000
148	A	184	PRO	0	-0.044	0.012	38.355	0.001	0.001	0.000	0.000	0.000	0.000
149	A	185	GLY	0	0.020	-0.001	41.038	0.003	0.003	0.000	0.000	0.000	0.000
150	A	186	TRP	0	0.036	0.000	37.077	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	187	ILE	0	0.008	-0.004	43.338	0.002	0.002	0.000	0.000	0.000	0.000
152	A	188	TYR	0	-0.044	-0.021	45.195	0.001	0.001	0.000	0.000	0.000	0.000
153	A	189	ARG	1	0.864	0.916	40.217	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	190	SER	0	0.001	0.009	40.826	0.001	0.001	0.000	0.000	0.000	0.000
155	A	191	ALA	0	0.047	0.039	40.521	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	192	PHE	0	0.020	0.018	33.301	0.000	0.000	0.000	0.000	0.000	0.000
157	A	193	ALA	0	-0.005	-0.010	36.265	0.000	0.000	0.000	0.000	0.000	0.000
158	A	194	ALA	0	0.012	0.005	37.257	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	195	ALA	0	0.020	0.020	34.295	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	196	LYS	1	0.857	0.938	29.389	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	197	VAL	0	0.005	0.004	32.714	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	198	GLY	0	0.017	0.008	34.178	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	199	LEU	0	-0.013	-0.005	26.792	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	200	VAL	0	-0.011	0.013	29.129	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	201	SER	0	0.022	0.014	30.162	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	202	LEU	0	-0.022	0.008	27.101	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	203	THR	0	-0.029	-0.022	24.629	0.001	0.001	0.000	0.000	0.000	0.000
168	A	204	LYS	1	0.843	0.898	25.914	0.016	0.016	0.000	0.000	0.000	0.000
169	A	205	THR	0	-0.057	-0.028	28.010	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	206	VAL	0	0.041	0.012	22.427	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	207	ALA	0	-0.047	-0.014	23.213	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	208	TYR	0	-0.050	-0.028	24.082	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	209	GLU	-1	-0.950	-0.980	25.249	0.001	0.001	0.000	0.000	0.000	0.000
174	A	210	GLU	-1	-0.781	-0.878	19.827	0.004	0.004	0.000	0.000	0.000	0.000
175	A	211	ALA	0	0.015	0.012	19.929	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	212	GLU	-1	-0.936	-0.943	20.608	-0.066	-0.066	0.000	0.000	0.000	0.000
177	A	213	TYR	0	-0.100	-0.073	16.828	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	214	GLY	0	0.059	0.034	15.275	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	215	ILE	0	-0.080	-0.033	15.135	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	216	THR	0	-0.007	0.009	16.925	0.011	0.011	0.000	0.000	0.000	0.000
181	A	217	ALA	0	0.000	-0.003	18.796	0.021	0.021	0.000	0.000	0.000	0.000
182	A	218	ASN	0	-0.001	-0.001	20.699	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	219	MET	0	-0.029	0.003	23.512	0.015	0.015	0.000	0.000	0.000	0.000
184	A	220	VAL	0	0.002	0.015	24.127	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	221	CYS	0	-0.021	-0.007	26.964	0.011	0.011	0.000	0.000	0.000	0.000
186	A	222	PRO	0	0.043	0.017	28.936	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	223	GLY	0	0.031	0.025	31.465	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	224	ASP	-1	-0.923	-0.958	34.156	0.037	0.037	0.000	0.000	0.000	0.000
189	A	225	ILE	0	-0.032	-0.008	31.087	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	226	ILE	0	0.013	0.008	34.861	0.006	0.006	0.000	0.000	0.000	0.000
191	A	227	GLY	0	0.025	0.009	36.834	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	228	GLU	-1	-0.826	-0.921	33.886	0.052	0.052	0.000	0.000	0.000	0.000
193	A	229	MET	0	-0.029	-0.001	32.694	0.000	0.000	0.000	0.000	0.000	0.000
194	A	230	LYS	1	0.793	0.885	30.816	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	231	GLU	-1	-0.832	-0.921	28.061	0.103	0.103	0.000	0.000	0.000	0.000
196	A	232	ALA	0	0.018	0.042	28.407	0.004	0.004	0.000	0.000	0.000	0.000
197	A	233	THR	0	0.001	-0.048	25.737	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	234	ILE	0	-0.032	-0.032	26.133	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	235	GLN	0	-0.026	-0.002	28.293	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	236	GLU	-1	-0.750	-0.845	29.830	0.038	0.038	0.000	0.000	0.000	0.000
201	A	237	ALA	0	0.028	0.012	32.089	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	238	ARG	1	0.842	0.925	30.244	0.025	0.025	0.000	0.000	0.000	0.000
203	A	239	GLN	0	-0.056	-0.021	32.728	0.001	0.001	0.000	0.000	0.000	0.000
204	A	240	LEU	0	-0.081	-0.039	36.356	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	249	ARG	1	0.796	0.865	30.306	0.010	0.010	0.000	0.000	0.000	0.000
206	A	250	SER	0	-0.024	-0.028	34.889	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	251	GLY	0	0.019	0.012	32.440	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	252	THR	0	-0.002	-0.032	28.994	0.004	0.004	0.000	0.000	0.000	0.000
209	A	253	GLY	0	0.093	0.041	27.469	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	254	GLU	-1	-0.749	-0.854	23.589	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	255	ASP	-1	-0.808	-0.850	24.385	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	256	ILE	0	0.004	0.011	24.622	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	257	ALA	0	0.042	0.033	21.172	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	258	ARG	1	0.915	0.955	20.222	0.053	0.053	0.000	0.000	0.000	0.000
215	A	259	THR	0	-0.027	-0.005	20.321	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	260	ILE	0	0.039	0.015	18.571	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	261	SER	0	-0.039	-0.032	16.232	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	262	PHE	0	-0.010	0.019	15.792	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	263	LEU	0	0.003	0.001	17.262	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	264	CYS	0	-0.045	-0.030	13.839	0.015	0.015	0.000	0.000	0.000	0.000
221	A	265	GLU	-1	-0.830	-0.909	12.515	-0.379	-0.379	0.000	0.000	0.000	0.000
222	A	266	ASP	-1	-0.792	-0.878	9.439	-1.006	-1.006	0.000	0.000	0.000	0.000
223	A	267	ASP	-1	-0.913	-0.963	12.224	-0.431	-0.431	0.000	0.000	0.000	0.000
224	A	268	SER	0	-0.079	-0.048	15.354	0.044	0.044	0.000	0.000	0.000	0.000
225	A	269	ASP	-1	-0.865	-0.940	15.884	-0.235	-0.235	0.000	0.000	0.000	0.000
226	A	270	MET	0	-0.050	-0.022	17.794	0.038	0.038	0.000	0.000	0.000	0.000
227	A	271	ILE	0	-0.067	-0.017	20.489	0.025	0.025	0.000	0.000	0.000	0.000
228	A	272	THR	0	0.072	0.034	21.261	0.007	0.007	0.000	0.000	0.000	0.000
229	A	273	GLY	0	0.017	0.010	23.240	0.002	0.002	0.000	0.000	0.000	0.000
230	A	274	THR	0	-0.080	-0.049	24.903	0.006	0.006	0.000	0.000	0.000	0.000
231	A	275	ILE	0	0.020	-0.005	26.534	0.006	0.006	0.000	0.000	0.000	0.000
232	A	276	ILE	0	-0.012	-0.007	24.437	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	277	GLU	-1	-0.781	-0.881	28.494	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	278	VAL	0	-0.049	-0.028	27.108	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	279	THR	0	-0.014	-0.037	30.592	0.005	0.005	0.000	0.000	0.000	0.000
236	A	280	GLY	0	-0.018	-0.008	34.007	0.002	0.002	0.000	0.000	0.000	0.000
237	A	281	ALA	0	-0.042	-0.018	35.570	0.000	0.000	0.000	0.000	0.000	0.000
238	A	282	VAL	0	0.025	0.026	38.327	0.000	0.000	0.000	0.000	0.000	0.000
239	A	283	ASP	-1	-0.816	-0.880	39.604	0.003	0.003	0.000	0.000	0.000	0.000
240	A	284	VAL	0	-0.009	-0.002	38.008	0.002	0.002	0.000	0.000	0.000	0.000
241	A	285	ILE	0	-0.036	-0.017	39.548	0.003	0.003	0.000	0.000	0.000	0.000
242	A	286	HIS	1	0.818	0.901	42.655	-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:37:PHE)