FMO DATABASE

FMODB ID: 52KVZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3101000.739771
FMO2-HF: Nuclear repulsion	3005628.547904
FMO2-HF: Total energy	-95372.191867
FMO2-MP2: Total energy	-95648.15023

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.
-5.606	-2.99	0.128	-1.216	-1.528	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 : -0.025 / q_NPA : -0.023

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	0.829	0.922	3.854	1.091	2.847	-0.021	-0.821	-0.914	0.000
4	A	40	HIS	0	0.044	0.060	6.826	0.351	0.351	0.000	0.000	0.000	0.000
5	A	41	ALA	0	-0.019	-0.007	9.107	-0.254	-0.254	0.000	0.000	0.000	0.000
6	A	42	LEU	0	0.021	0.017	12.810	0.081	0.081	0.000	0.000	0.000	0.000
7	A	43	ILE	0	-0.003	-0.005	15.785	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	44	THR	0	0.025	0.007	19.040	0.010	0.010	0.000	0.000	0.000	0.000
9	A	45	ALA	0	0.000	-0.017	22.379	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	46	GLY	0	0.013	0.015	21.713	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	47	THR	0	0.027	0.006	22.673	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	48	LYS	1	0.950	0.972	24.831	-0.123	-0.123	0.000	0.000	0.000	0.000
13	A	49	GLY	0	-0.026	0.003	27.286	0.001	0.001	0.000	0.000	0.000	0.000
14	A	50	LEU	0	0.020	-0.006	26.654	0.001	0.001	0.000	0.000	0.000	0.000
15	A	51	GLY	0	0.042	0.019	23.538	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	52	LYS	1	0.920	0.991	22.595	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	53	GLN	0	-0.008	-0.008	22.865	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	54	VAL	0	-0.048	-0.023	19.392	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	55	THR	0	0.012	-0.025	17.946	0.002	0.002	0.000	0.000	0.000	0.000
20	A	56	GLU	-1	-0.891	-0.946	17.960	0.109	0.109	0.000	0.000	0.000	0.000
21	A	57	LYS	1	0.847	0.929	18.115	0.056	0.056	0.000	0.000	0.000	0.000
22	A	58	LEU	0	-0.008	-0.019	14.276	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	59	LEU	0	0.022	0.030	13.590	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	60	ALA	0	-0.006	0.000	14.060	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	61	LYS	1	0.889	0.942	12.519	0.260	0.260	0.000	0.000	0.000	0.000
26	A	62	GLY	0	-0.024	0.001	9.800	-0.173	-0.173	0.000	0.000	0.000	0.000
27	A	63	TYR	0	-0.024	-0.010	8.839	0.196	0.196	0.000	0.000	0.000	0.000
28	A	64	SER	0	-0.001	-0.019	8.571	0.179	0.179	0.000	0.000	0.000	0.000
29	A	65	VAL	0	-0.027	-0.018	10.334	-0.143	-0.143	0.000	0.000	0.000	0.000
30	A	66	THR	0	0.011	-0.004	13.586	0.086	0.086	0.000	0.000	0.000	0.000
31	A	67	VAL	0	-0.020	-0.012	15.743	-0.072	-0.072	0.000	0.000	0.000	0.000
32	A	68	THR	0	0.021	0.022	19.291	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	69	TYR	0	0.018	-0.012	22.472	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	70	HIS	0	0.047	0.034	25.855	0.012	0.012	0.000	0.000	0.000	0.000
35	A	71	SER	0	0.018	0.007	29.202	0.007	0.007	0.000	0.000	0.000	0.000
36	A	72	ASP	-1	-0.827	-0.943	30.489	0.130	0.130	0.000	0.000	0.000	0.000
37	A	73	THR	0	0.021	0.007	29.018	0.006	0.006	0.000	0.000	0.000	0.000
38	A	74	THR	0	0.071	0.036	28.926	0.009	0.009	0.000	0.000	0.000	0.000
39	A	75	ALA	0	-0.039	-0.014	28.222	0.001	0.001	0.000	0.000	0.000	0.000
40	A	76	MET	0	-0.038	-0.025	24.181	0.008	0.008	0.000	0.000	0.000	0.000
41	A	77	GLU	-1	-0.892	-0.944	24.652	0.220	0.220	0.000	0.000	0.000	0.000
42	A	78	THR	0	-0.046	-0.015	26.491	0.000	0.000	0.000	0.000	0.000	0.000
43	A	79	MET	0	-0.051	0.010	21.340	0.001	0.001	0.000	0.000	0.000	0.000
44	A	80	LYS	1	0.868	0.924	19.209	-0.371	-0.371	0.000	0.000	0.000	0.000
45	A	81	GLU	-1	-0.969	-0.976	21.987	0.189	0.189	0.000	0.000	0.000	0.000
46	A	82	THR	0	-0.038	-0.026	22.401	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	83	TYR	0	-0.037	-0.029	18.037	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	84	LYS	1	0.879	0.945	18.331	-0.241	-0.241	0.000	0.000	0.000	0.000
49	A	85	ASP	-1	-0.904	-0.957	18.388	0.190	0.190	0.000	0.000	0.000	0.000
50	A	86	VAL	0	-0.078	-0.037	14.008	0.015	0.015	0.000	0.000	0.000	0.000
51	A	87	GLU	-1	-0.800	-0.883	14.470	0.463	0.463	0.000	0.000	0.000	0.000
52	A	88	GLU	-1	-0.909	-0.958	10.903	0.664	0.664	0.000	0.000	0.000	0.000
53	A	89	ARG	1	0.784	0.887	8.877	-0.269	-0.269	0.000	0.000	0.000	0.000
54	A	90	LEU	0	0.007	0.009	11.443	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	91	GLN	0	0.027	0.045	14.750	0.037	0.037	0.000	0.000	0.000	0.000
56	A	92	PHE	0	0.013	-0.002	16.609	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	93	VAL	0	0.004	0.006	18.913	0.005	0.005	0.000	0.000	0.000	0.000
58	A	94	GLN	0	-0.058	-0.031	21.697	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	95	ALA	0	0.009	-0.013	24.502	0.014	0.014	0.000	0.000	0.000	0.000
60	A	96	ASP	-1	-0.832	-0.893	26.415	0.132	0.132	0.000	0.000	0.000	0.000
61	A	97	VAL	0	-0.018	-0.036	24.736	0.003	0.003	0.000	0.000	0.000	0.000
62	A	98	THR	0	-0.032	-0.032	27.407	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	99	LYS	1	0.885	0.954	29.666	-0.139	-0.139	0.000	0.000	0.000	0.000
64	A	100	LYS	1	0.962	0.979	27.945	-0.144	-0.144	0.000	0.000	0.000	0.000
65	A	101	GLU	-1	-0.907	-0.969	26.792	0.180	0.180	0.000	0.000	0.000	0.000
66	A	102	ASP	-1	-0.797	-0.895	26.215	0.233	0.233	0.000	0.000	0.000	0.000
67	A	103	LEU	0	-0.064	-0.030	23.638	0.028	0.028	0.000	0.000	0.000	0.000
68	A	104	HIS	0	-0.010	-0.016	21.997	0.027	0.027	0.000	0.000	0.000	0.000
69	A	105	LYS	1	0.930	0.977	21.418	-0.260	-0.260	0.000	0.000	0.000	0.000
70	A	106	ILE	0	0.016	0.004	19.625	0.042	0.042	0.000	0.000	0.000	0.000
71	A	107	VAL	0	-0.028	-0.002	16.601	0.067	0.067	0.000	0.000	0.000	0.000
72	A	108	GLU	-1	-0.949	-0.975	16.302	0.467	0.467	0.000	0.000	0.000	0.000
73	A	109	GLU	-1	-0.924	-0.977	17.134	0.528	0.528	0.000	0.000	0.000	0.000
74	A	110	ALA	0	-0.008	-0.003	13.352	0.095	0.095	0.000	0.000	0.000	0.000
75	A	111	MET	0	-0.055	-0.024	11.807	0.237	0.237	0.000	0.000	0.000	0.000
76	A	112	SER	0	-0.035	-0.008	12.442	0.127	0.127	0.000	0.000	0.000	0.000
77	A	113	HIS	0	-0.037	-0.009	12.491	0.112	0.112	0.000	0.000	0.000	0.000
78	A	114	PHE	0	-0.003	-0.004	7.998	0.205	0.205	0.000	0.000	0.000	0.000
79	A	115	GLY	0	-0.060	-0.010	7.535	0.765	0.765	0.000	0.000	0.000	0.000
80	A	116	LYS	1	0.857	0.931	2.866	-8.872	-8.012	0.149	-0.395	-0.614	0.002
81	A	117	ILE	0	0.003	-0.008	8.887	0.010	0.010	0.000	0.000	0.000	0.000
82	A	118	ASP	-1	-0.816	-0.893	7.029	0.397	0.397	0.000	0.000	0.000	0.000
83	A	119	PHE	0	0.014	-0.013	10.356	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	120	LEU	0	-0.004	0.010	13.624	0.092	0.092	0.000	0.000	0.000	0.000
85	A	121	ILE	0	0.003	-0.007	16.571	-0.057	-0.057	0.000	0.000	0.000	0.000
86	A	122	ASN	0	-0.020	-0.030	19.508	0.045	0.045	0.000	0.000	0.000	0.000
87	A	123	ASN	0	-0.018	-0.008	22.731	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	124	ALA	0	-0.051	-0.016	24.505	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	125	GLY	0	0.034	-0.002	26.948	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	126	PRO	0	-0.047	0.000	30.293	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	127	TYR	0	-0.002	-0.013	33.808	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	128	VAL	0	0.048	0.038	36.520	0.002	0.002	0.000	0.000	0.000	0.000
93	A	129	PHE	0	0.025	0.000	36.780	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	130	GLU	-1	-0.935	-0.965	41.716	0.047	0.047	0.000	0.000	0.000	0.000
95	A	131	ARG	1	0.925	0.959	44.765	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	132	LYS	1	0.897	0.939	46.286	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	133	LYS	1	0.969	0.970	47.340	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	134	LEU	0	0.065	0.026	45.632	0.001	0.001	0.000	0.000	0.000	0.000
99	A	135	VAL	0	-0.052	-0.019	48.015	0.002	0.002	0.000	0.000	0.000	0.000
100	A	136	ASP	-1	-0.914	-0.958	50.273	0.031	0.031	0.000	0.000	0.000	0.000
101	A	137	TYR	0	-0.143	-0.077	42.302	0.002	0.002	0.000	0.000	0.000	0.000
102	A	138	GLU	-1	-0.842	-0.900	46.412	0.048	0.048	0.000	0.000	0.000	0.000
103	A	139	GLU	-1	-0.924	-0.990	45.077	0.060	0.060	0.000	0.000	0.000	0.000
104	A	140	ASP	-1	-0.913	-0.966	42.684	0.069	0.069	0.000	0.000	0.000	0.000
105	A	141	GLU	-1	-0.792	-0.875	41.139	0.055	0.055	0.000	0.000	0.000	0.000
106	A	142	TRP	0	-0.030	-0.022	40.440	0.000	0.000	0.000	0.000	0.000	0.000
107	A	143	ASN	0	-0.011	-0.023	39.352	0.001	0.001	0.000	0.000	0.000	0.000
108	A	144	GLU	-1	-0.911	-0.942	35.891	0.094	0.094	0.000	0.000	0.000	0.000
109	A	145	MET	0	-0.043	-0.012	35.356	0.004	0.004	0.000	0.000	0.000	0.000
110	A	146	ILE	0	0.006	0.006	34.897	0.002	0.002	0.000	0.000	0.000	0.000
111	A	147	GLN	0	-0.016	-0.027	31.806	0.006	0.006	0.000	0.000	0.000	0.000
112	A	148	GLY	0	0.042	0.011	31.332	0.009	0.009	0.000	0.000	0.000	0.000
113	A	149	ASN	0	-0.081	-0.045	30.018	0.009	0.009	0.000	0.000	0.000	0.000
114	A	150	LEU	0	-0.018	0.005	30.235	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	151	THR	0	-0.034	-0.020	29.569	0.004	0.004	0.000	0.000	0.000	0.000
116	A	152	ALA	0	0.018	0.023	27.553	0.008	0.008	0.000	0.000	0.000	0.000
117	A	153	VAL	0	0.045	0.026	24.500	0.016	0.016	0.000	0.000	0.000	0.000
118	A	154	PHE	0	-0.003	0.004	24.754	0.010	0.010	0.000	0.000	0.000	0.000
119	A	155	HIS	0	-0.003	-0.018	25.632	0.010	0.010	0.000	0.000	0.000	0.000
120	A	156	LEU	0	0.047	0.020	20.292	0.018	0.018	0.000	0.000	0.000	0.000
121	A	157	LEU	0	-0.010	0.008	20.854	0.023	0.023	0.000	0.000	0.000	0.000
122	A	158	LYS	1	0.924	0.963	21.110	-0.124	-0.124	0.000	0.000	0.000	0.000
123	A	159	LEU	0	-0.042	-0.014	19.989	0.001	0.001	0.000	0.000	0.000	0.000
124	A	160	VAL	0	0.023	0.003	15.348	0.029	0.029	0.000	0.000	0.000	0.000
125	A	161	VAL	0	0.031	0.017	16.183	0.017	0.017	0.000	0.000	0.000	0.000
126	A	162	PRO	0	-0.044	-0.020	17.299	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	163	VAL	0	-0.017	-0.019	12.006	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	164	MET	0	-0.006	0.015	12.778	0.003	0.003	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.809	0.890	13.473	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	166	LYS	1	0.886	0.947	12.947	-0.394	-0.394	0.000	0.000	0.000	0.000
131	A	167	GLN	0	-0.036	-0.033	8.494	0.180	0.180	0.000	0.000	0.000	0.000
132	A	168	ASN	0	-0.057	-0.012	10.292	-0.120	-0.120	0.000	0.000	0.000	0.000
133	A	169	PHE	0	0.011	0.003	9.970	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	170	GLY	0	0.015	0.003	12.055	0.116	0.116	0.000	0.000	0.000	0.000
135	A	171	ARG	1	0.821	0.951	13.901	0.195	0.195	0.000	0.000	0.000	0.000
136	A	172	ILE	0	0.031	0.019	15.849	0.057	0.057	0.000	0.000	0.000	0.000
137	A	173	ILE	0	-0.008	-0.010	18.774	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	174	ASN	0	0.023	0.006	21.165	0.042	0.042	0.000	0.000	0.000	0.000
139	A	175	TYR	0	0.009	-0.004	23.361	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	176	GLY	0	0.051	0.009	27.577	0.005	0.005	0.000	0.000	0.000	0.000
141	A	177	PHE	0	-0.033	-0.027	31.076	0.004	0.004	0.000	0.000	0.000	0.000
142	A	178	GLN	0	0.019	-0.020	34.033	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	179	GLY	0	0.042	0.023	36.098	0.003	0.003	0.000	0.000	0.000	0.000
144	A	180	ALA	0	-0.042	-0.028	33.865	0.000	0.000	0.000	0.000	0.000	0.000
145	A	181	ASP	-1	-0.829	-0.924	33.861	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	182	SER	0	-0.071	-0.026	35.354	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	183	ALA	0	-0.030	-0.017	37.894	0.001	0.001	0.000	0.000	0.000	0.000
148	A	184	PRO	0	-0.030	0.015	38.815	0.001	0.001	0.000	0.000	0.000	0.000
149	A	185	GLY	0	0.015	-0.002	41.461	0.004	0.004	0.000	0.000	0.000	0.000
150	A	186	TRP	0	0.071	0.010	37.515	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	187	ILE	0	-0.014	-0.005	43.727	0.003	0.003	0.000	0.000	0.000	0.000
152	A	188	TYR	0	-0.042	-0.020	45.788	0.000	0.000	0.000	0.000	0.000	0.000
153	A	189	ARG	1	0.911	0.958	40.721	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	190	SER	0	0.014	0.016	41.241	0.002	0.002	0.000	0.000	0.000	0.000
155	A	191	ALA	0	0.073	0.044	40.347	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	192	PHE	0	0.024	0.015	33.617	0.001	0.001	0.000	0.000	0.000	0.000
157	A	193	ALA	0	-0.005	-0.009	36.607	0.000	0.000	0.000	0.000	0.000	0.000
158	A	194	ALA	0	0.020	0.003	37.400	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	195	ALA	0	0.014	0.009	34.552	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	196	LYS	1	0.888	0.942	29.476	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	197	VAL	0	0.002	0.011	32.924	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	198	GLY	0	0.011	0.005	34.517	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	199	LEU	0	-0.002	-0.004	27.309	0.000	0.000	0.000	0.000	0.000	0.000
164	A	200	VAL	0	-0.001	0.011	29.485	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	201	SER	0	-0.041	-0.012	30.424	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	202	LEU	0	0.050	0.020	27.721	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	203	THR	0	-0.021	-0.015	24.907	0.005	0.005	0.000	0.000	0.000	0.000
168	A	204	LYS	1	0.876	0.939	25.875	0.005	0.005	0.000	0.000	0.000	0.000
169	A	205	THR	0	-0.029	-0.003	27.727	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	206	VAL	0	0.017	-0.001	22.694	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	207	ALA	0	-0.015	-0.007	23.196	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	208	TYR	0	-0.068	-0.040	24.064	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	209	GLU	-1	-0.977	-0.986	25.591	0.036	0.036	0.000	0.000	0.000	0.000
174	A	210	GLU	-1	-0.781	-0.873	20.089	0.066	0.066	0.000	0.000	0.000	0.000
175	A	211	ALA	0	0.014	0.011	20.005	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	212	GLU	-1	-0.992	-0.997	20.354	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	213	TYR	0	-0.036	-0.023	17.112	0.001	0.001	0.000	0.000	0.000	0.000
178	A	214	GLY	0	0.042	0.035	15.495	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	215	ILE	0	-0.058	-0.025	15.149	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	216	THR	0	-0.003	0.011	17.271	0.010	0.010	0.000	0.000	0.000	0.000
181	A	217	ALA	0	0.000	-0.004	19.054	0.027	0.027	0.000	0.000	0.000	0.000
182	A	218	ASN	0	-0.014	-0.018	20.959	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	219	MET	0	-0.034	0.000	23.717	0.016	0.016	0.000	0.000	0.000	0.000
184	A	220	VAL	0	0.033	0.036	24.153	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	221	CYS	0	-0.041	-0.027	26.921	0.015	0.015	0.000	0.000	0.000	0.000
186	A	222	PRO	0	0.020	0.010	28.887	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	223	GLY	0	0.023	0.008	31.364	0.000	0.000	0.000	0.000	0.000	0.000
188	A	224	ASP	-1	-0.946	-0.966	34.441	0.031	0.031	0.000	0.000	0.000	0.000
189	A	225	ILE	0	-0.053	-0.017	31.278	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	226	ILE	0	0.026	-0.005	35.301	0.008	0.008	0.000	0.000	0.000	0.000
191	A	227	GLY	0	-0.039	-0.015	36.323	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	228	GLU	-1	-0.827	-0.923	34.417	0.055	0.055	0.000	0.000	0.000	0.000
193	A	229	MET	0	-0.027	-0.018	33.328	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	230	LYS	1	0.859	0.928	30.816	-0.059	-0.059	0.000	0.000	0.000	0.000
195	A	231	GLU	-1	-0.862	-0.961	28.531	0.093	0.093	0.000	0.000	0.000	0.000
196	A	232	ALA	0	0.042	0.072	28.957	0.001	0.001	0.000	0.000	0.000	0.000
197	A	233	THR	0	0.027	0.001	26.313	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	234	ILE	0	-0.017	-0.032	26.484	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	235	GLN	0	-0.035	-0.013	28.891	0.002	0.002	0.000	0.000	0.000	0.000
200	A	236	GLU	-1	-0.800	-0.914	30.547	0.021	0.021	0.000	0.000	0.000	0.000
201	A	237	ALA	0	0.000	0.000	32.430	0.002	0.002	0.000	0.000	0.000	0.000
202	A	238	ARG	1	0.831	0.908	30.238	0.052	0.052	0.000	0.000	0.000	0.000
203	A	239	GLN	0	-0.062	-0.018	33.187	0.003	0.003	0.000	0.000	0.000	0.000
204	A	240	LEU	0	-0.020	0.010	36.845	0.000	0.000	0.000	0.000	0.000	0.000
205	A	249	ARG	1	0.807	0.875	30.402	0.030	0.030	0.000	0.000	0.000	0.000
206	A	250	SER	0	-0.012	-0.016	35.358	0.000	0.000	0.000	0.000	0.000	0.000
207	A	251	GLY	0	0.016	0.016	32.823	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	252	THR	0	-0.011	-0.017	29.298	0.005	0.005	0.000	0.000	0.000	0.000
209	A	253	GLY	0	0.090	0.034	27.529	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	254	GLU	-1	-0.772	-0.882	23.922	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	255	ASP	-1	-0.805	-0.873	24.622	-0.045	-0.045	0.000	0.000	0.000	0.000
212	A	256	ILE	0	0.002	0.005	24.804	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	257	ALA	0	0.031	0.025	21.368	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	258	ARG	1	0.898	0.931	20.579	0.091	0.091	0.000	0.000	0.000	0.000
215	A	259	THR	0	-0.010	0.007	20.821	-0.030	-0.030	0.000	0.000	0.000	0.000
216	A	260	ILE	0	0.031	0.013	18.567	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	261	SER	0	-0.039	-0.028	15.997	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	262	PHE	0	0.001	0.014	16.172	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	263	LEU	0	0.003	0.013	17.573	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	264	CYS	0	-0.067	-0.044	14.071	0.023	0.023	0.000	0.000	0.000	0.000
221	A	265	GLU	-1	-0.923	-0.952	12.752	-0.449	-0.449	0.000	0.000	0.000	0.000
222	A	266	ASP	-1	-0.843	-0.940	8.858	-1.138	-1.138	0.000	0.000	0.000	0.000
223	A	267	ASP	-1	-0.921	-0.950	12.378	-0.498	-0.498	0.000	0.000	0.000	0.000
224	A	268	SER	0	-0.115	-0.081	15.467	0.056	0.056	0.000	0.000	0.000	0.000
225	A	269	ASP	-1	-0.910	-0.956	15.945	-0.272	-0.272	0.000	0.000	0.000	0.000
226	A	270	MET	0	-0.015	-0.009	17.904	0.037	0.037	0.000	0.000	0.000	0.000
227	A	271	ILE	0	-0.066	-0.016	20.572	0.028	0.028	0.000	0.000	0.000	0.000
228	A	272	THR	0	0.059	0.015	21.637	0.010	0.010	0.000	0.000	0.000	0.000
229	A	273	GLY	0	0.030	0.020	23.627	0.001	0.001	0.000	0.000	0.000	0.000
230	A	274	THR	0	-0.083	-0.032	25.723	0.002	0.002	0.000	0.000	0.000	0.000
231	A	275	ILE	0	0.016	-0.005	26.823	0.007	0.007	0.000	0.000	0.000	0.000
232	A	276	ILE	0	0.012	0.012	24.749	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	277	GLU	-1	-0.857	-0.933	28.767	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	278	VAL	0	-0.036	-0.010	27.308	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	279	THR	0	-0.014	-0.021	30.733	0.006	0.006	0.000	0.000	0.000	0.000
236	A	280	GLY	0	0.025	0.008	34.354	0.002	0.002	0.000	0.000	0.000	0.000
237	A	281	ALA	0	-0.058	-0.017	35.829	0.000	0.000	0.000	0.000	0.000	0.000
238	A	282	VAL	0	0.036	0.015	38.046	0.001	0.001	0.000	0.000	0.000	0.000
239	A	283	ASP	-1	-0.867	-0.929	40.007	0.003	0.003	0.000	0.000	0.000	0.000
240	A	284	VAL	0	0.005	0.010	38.316	0.002	0.002	0.000	0.000	0.000	0.000
241	A	285	ILE	0	-0.028	-0.011	39.807	0.002	0.002	0.000	0.000	0.000	0.000
242	A	286	HIS	1	0.833	0.932	42.816	-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)