FMO DATABASE

FMODB ID: 4J7JN

Calculation Name: 3PT5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PT5

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-24

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5297374.82972
FMO2-HF: Nuclear repulsion	5168323.543971
FMO2-HF: Total energy	-129051.285749
FMO2-MP2: Total energy	-129427.364802

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-2.055	0.583	0.558	-1.225	-1.97	0.007

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.018

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	6	SER	0	-0.036	-0.010	3.780	1.598	3.004	-0.011	-0.583	-0.812	0.001
4	A	7	PRO	0	-0.031	-0.016	6.202	-0.196	-0.196	0.000	0.000	0.000	0.000
5	A	8	ASP	-1	-0.820	-0.878	9.078	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	9	TYR	0	-0.093	-0.053	12.155	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	10	TYR	0	-0.005	-0.016	9.288	0.195	0.195	0.000	0.000	0.000	0.000
8	A	11	TYR	0	0.060	0.023	14.538	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.013	-0.012	16.772	0.037	0.037	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.009	-0.004	18.704	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.015	0.000	20.426	0.014	0.014	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.023	-0.005	21.482	0.004	0.004	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.053	0.004	24.130	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.039	0.019	27.467	0.003	0.003	0.000	0.000	0.000	0.000
15	A	18	GLN	0	0.051	0.012	30.828	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.037	-0.001	30.037	0.007	0.007	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.024	-0.026	29.378	0.012	0.012	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.003	0.022	27.205	0.009	0.009	0.000	0.000	0.000	0.000
19	A	22	MET	0	-0.036	-0.008	24.705	0.013	0.013	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.007	-0.004	23.145	0.002	0.002	0.000	0.000	0.000	0.000
21	A	24	TYR	0	0.007	-0.012	25.088	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.012	0.025	26.798	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.735	-0.864	27.063	0.076	0.076	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.041	0.036	28.468	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.013	0.011	24.492	0.010	0.010	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.034	0.017	20.622	0.012	0.012	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.017	0.006	20.128	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.024	-0.008	15.485	0.032	0.032	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.845	-0.922	14.528	0.188	0.188	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.789	0.882	16.083	-0.161	-0.161	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.856	-0.932	15.891	0.275	0.275	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.754	-0.843	17.059	0.259	0.259	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.008	0.030	11.932	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.047	0.017	9.537	0.077	0.077	0.000	0.000	0.000	0.000
35	A	38	HIS	0	0.054	0.022	6.439	0.278	0.278	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.008	-0.001	2.876	-1.818	-0.648	0.570	-0.637	-1.103	0.006
37	A	40	ARG	1	0.864	0.947	4.932	-1.881	-1.819	-0.001	-0.005	-0.055	0.000
38	A	41	ILE	0	0.004	0.015	7.520	-0.473	-0.473	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.785	0.891	6.303	-1.240	-1.240	0.000	0.000	0.000	0.000
40	A	43	GLN	0	0.038	0.015	11.549	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.024	-0.004	14.635	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.013	0.003	16.423	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.742	0.834	18.091	-0.094	-0.094	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.011	0.021	21.108	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.033	0.007	20.584	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	49	HIS	0	-0.013	-0.021	18.703	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.001	-0.023	13.242	0.005	0.005	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.035	0.052	14.493	0.040	0.040	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.012	0.004	18.649	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.034	0.025	20.308	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.010	0.020	16.649	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	55	PRO	0	-0.016	-0.011	12.882	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	56	SER	0	0.008	-0.002	16.189	0.021	0.021	0.000	0.000	0.000	0.000
54	A	57	CYS	0	-0.093	-0.034	15.899	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	58	HIS	0	0.000	0.002	17.853	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	PHE	0	0.039	0.026	19.209	0.017	0.017	0.000	0.000	0.000	0.000
57	A	60	ASN	0	0.012	0.003	19.096	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.794	-0.885	14.910	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.044	-0.023	10.813	0.034	0.034	0.000	0.000	0.000	0.000
60	A	63	ILE	0	0.010	0.015	11.293	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.011	-0.018	8.595	0.101	0.101	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.007	0.033	10.697	-0.081	-0.081	0.000	0.000	0.000	0.000
63	A	66	THR	0	0.026	0.000	12.695	0.041	0.041	0.000	0.000	0.000	0.000
64	A	67	HIS	0	0.014	0.008	15.324	0.028	0.028	0.000	0.000	0.000	0.000
65	A	68	CYS	0	-0.034	0.002	18.584	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.002	0.001	18.573	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	70	HIS	0	0.037	0.021	18.289	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.792	-0.899	20.746	0.146	0.146	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.038	-0.024	24.077	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	73	GLN	0	0.024	0.014	27.089	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.808	-0.897	24.560	0.077	0.077	0.000	0.000	0.000	0.000
72	A	75	MET	0	-0.015	-0.006	24.972	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	76	GLN	0	-0.023	-0.046	18.645	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.019	-0.022	23.669	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	78	TYR	0	-0.027	0.004	26.795	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	79	HIS	0	0.026	0.027	24.633	0.015	0.015	0.000	0.000	0.000	0.000
77	A	80	HIS	0	0.026	0.019	26.766	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.017	-0.008	28.584	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.022	-0.005	29.329	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.036	-0.014	24.683	0.004	0.004	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.013	0.003	24.404	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	85	ASN	0	0.024	0.007	18.437	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	86	HIS	0	0.023	0.005	21.145	0.008	0.008	0.000	0.000	0.000	0.000
84	A	87	GLN	0	-0.008	-0.003	17.833	0.009	0.009	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.066	-0.051	15.455	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.012	-0.021	17.832	0.011	0.011	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.039	-0.017	16.693	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.038	0.015	22.222	0.017	0.017	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.032	-0.030	24.654	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.024	0.005	21.583	0.012	0.012	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.013	-0.007	21.923	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	95	GLN	0	0.027	0.016	21.086	0.024	0.024	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.018	0.010	19.484	0.022	0.022	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.013	0.000	13.423	0.037	0.037	0.000	0.000	0.000	0.000
95	A	98	HIS	0	0.007	-0.009	16.469	0.058	0.058	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.012	0.007	18.857	0.015	0.015	0.000	0.000	0.000	0.000
97	A	100	ALA	0	-0.004	-0.003	14.800	0.021	0.021	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.794	0.877	11.982	-0.508	-0.508	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.797	0.882	15.038	-0.236	-0.236	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.005	0.003	16.804	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.014	-0.012	8.981	0.012	0.012	0.000	0.000	0.000	0.000
102	A	105	PRO	0	-0.032	-0.020	13.132	0.036	0.036	0.000	0.000	0.000	0.000
103	A	106	PHE	0	-0.034	-0.013	14.715	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.039	-0.001	12.484	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.026	0.006	13.217	0.067	0.067	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.833	-0.920	8.624	0.875	0.875	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.094	-0.046	8.197	0.315	0.315	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.007	0.007	9.840	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.031	0.007	10.076	0.266	0.266	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.024	-0.007	11.110	-0.177	-0.177	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.046	-0.022	12.554	0.060	0.060	0.000	0.000	0.000	0.000
112	A	115	ILE	0	0.036	0.011	14.908	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.014	-0.011	17.523	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	117	PRO	0	-0.026	0.023	19.007	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	118	CYS	0	-0.011	0.001	22.030	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	119	CYS	0	-0.079	-0.004	25.083	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.879	0.913	27.713	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.066	0.039	30.468	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	GLY	0	-0.037	-0.024	32.408	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.019	-0.007	33.155	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	ALA	0	-0.051	-0.034	35.874	0.003	0.003	0.000	0.000	0.000	0.000
122	A	125	PHE	0	0.007	0.001	36.495	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.061	-0.031	40.561	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.003	-0.009	42.242	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.050	0.021	40.019	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	SER	0	0.011	-0.003	38.608	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.792	-0.935	38.703	0.046	0.046	0.000	0.000	0.000	0.000
128	A	131	GLY	0	-0.020	0.014	36.685	0.003	0.003	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.049	-0.040	35.579	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	133	TYR	0	0.010	-0.015	28.808	0.008	0.008	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.005	0.012	30.378	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.799	-0.891	29.208	0.034	0.034	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.813	0.908	25.642	0.014	0.014	0.000	0.000	0.000	0.000
134	A	137	HIS	0	-0.041	-0.049	25.524	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.049	0.037	26.389	0.007	0.007	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.032	-0.027	27.759	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.039	-0.036	29.548	0.002	0.002	0.000	0.000	0.000	0.000
138	A	141	HIS	0	0.062	0.019	28.470	0.007	0.007	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.825	-0.876	31.994	0.038	0.038	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.016	0.040	33.113	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	CYS	0	-0.101	-0.067	34.069	0.005	0.005	0.000	0.000	0.000	0.000
142	A	145	ARG	1	0.820	0.929	36.316	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	146	TRP	0	0.006	-0.004	29.818	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.072	0.003	36.689	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.055	-0.038	37.066	0.003	0.003	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.883	-0.942	37.058	0.042	0.042	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.015	0.011	36.357	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.012	0.002	34.304	0.004	0.004	0.000	0.000	0.000	0.000
149	A	152	LEU	0	0.001	0.007	31.199	0.003	0.003	0.000	0.000	0.000	0.000
150	A	153	TYR	0	-0.014	-0.026	30.938	0.009	0.009	0.000	0.000	0.000	0.000
151	A	154	GLN	0	-0.039	-0.035	31.382	0.003	0.003	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.708	-0.825	26.836	0.086	0.086	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.010	0.000	26.861	0.007	0.007	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.007	0.008	26.838	0.011	0.011	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.037	-0.013	27.330	0.005	0.005	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.782	0.862	20.513	-0.115	-0.115	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.001	-0.018	22.386	0.019	0.019	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.819	0.897	23.383	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.003	0.006	21.495	0.002	0.002	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.012	-0.009	18.696	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.016	0.002	18.709	0.023	0.023	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.026	0.003	21.026	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.835	0.931	16.368	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	167	ASN	0	0.013	0.007	14.908	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.043	0.035	18.668	0.023	0.023	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.008	-0.017	16.405	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.017	-0.008	16.053	0.053	0.053	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.796	0.903	18.720	-0.194	-0.194	0.000	0.000	0.000	0.000
169	A	172	PHE	0	-0.005	-0.006	20.158	0.029	0.029	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.026	0.014	18.848	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.031	0.013	22.972	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	175	VAL	0	-0.030	-0.006	24.374	0.013	0.013	0.000	0.000	0.000	0.000
173	A	176	CYS	0	-0.037	-0.001	24.130	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	177	TRP	0	0.020	-0.007	26.548	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.018	0.011	29.132	0.004	0.004	0.000	0.000	0.000	0.000
176	A	179	GLN	0	0.032	0.019	31.489	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.051	0.049	34.443	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.756	-0.844	35.108	0.087	0.087	0.000	0.000	0.000	0.000
179	A	182	PHE	0	0.001	-0.009	38.119	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.734	-0.830	39.837	0.057	0.057	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.035	-0.005	40.913	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	185	MET	0	-0.058	-0.007	41.526	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.025	-0.012	44.826	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	187	SER	0	0.008	-0.012	47.581	0.001	0.001	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.842	-0.901	47.935	0.041	0.041	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.033	-0.007	45.591	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.021	-0.001	45.638	0.003	0.003	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.070	-0.057	46.541	0.002	0.002	0.000	0.000	0.000	0.000
189	A	192	HIS	1	0.890	0.937	38.191	-0.068	-0.068	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.015	-0.006	41.833	0.003	0.003	0.000	0.000	0.000	0.000
191	A	194	GLN	0	0.026	0.016	42.156	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	HIS	0	-0.003	0.004	41.564	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	PHE	0	0.007	0.006	34.338	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	ASN	0	0.050	0.025	37.918	0.005	0.005	0.000	0.000	0.000	0.000
195	A	198	HIS	1	0.850	0.894	39.118	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	199	MET	0	-0.002	0.033	33.358	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.020	0.012	33.943	0.002	0.002	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.806	-0.887	35.022	0.058	0.058	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.052	-0.015	36.878	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	203	PHE	0	0.088	0.046	27.366	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.769	0.868	32.202	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.799	0.895	33.759	-0.056	-0.056	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.760	-0.850	31.954	0.055	0.055	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.034	-0.027	26.745	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.910	0.954	30.308	-0.063	-0.063	0.000	0.000	0.000	0.000
206	A	209	GLN	0	-0.039	-0.019	30.244	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	210	TYR	0	0.024	0.025	26.409	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	211	HIS	0	0.091	0.048	27.615	0.015	0.015	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.020	-0.009	27.180	0.010	0.010	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.070	-0.044	21.450	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.019	-0.011	24.215	0.020	0.020	0.000	0.000	0.000	0.000
212	A	215	ASN	0	-0.003	0.007	23.727	0.006	0.006	0.000	0.000	0.000	0.000
213	A	216	ASN	0	-0.027	-0.009	26.742	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	217	ILE	0	0.006	-0.001	30.466	0.003	0.003	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.002	-0.028	32.314	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.866	-0.899	32.618	0.081	0.081	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.047	0.030	28.045	0.003	0.003	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.009	0.022	27.475	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	222	TRP	0	-0.014	-0.004	28.883	0.007	0.007	0.000	0.000	0.000	0.000
220	A	223	PHE	0	0.025	0.016	26.044	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	224	CYS	0	-0.057	-0.023	29.758	0.003	0.003	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.013	-0.004	31.563	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.755	-0.838	32.347	0.085	0.085	0.000	0.000	0.000	0.000
224	A	227	THR	0	-0.057	-0.071	33.966	0.004	0.004	0.000	0.000	0.000	0.000
225	A	228	THR	0	-0.028	-0.025	34.762	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	229	TRP	0	0.030	-0.015	37.180	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	230	TYR	0	-0.005	0.014	40.098	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	231	TRP	0	0.002	-0.022	37.324	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.829	0.906	38.335	-0.090	-0.090	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.797	-0.871	43.228	0.057	0.057	0.000	0.000	0.000	0.000
231	A	234	ASN	0	-0.086	-0.046	44.828	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	235	PHE	0	0.011	0.010	44.144	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	236	PRO	0	0.039	0.032	46.357	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	HIS	0	0.054	0.039	47.119	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	ALA	0	0.035	0.020	45.837	0.000	0.000	0.000	0.000	0.000	0.000
236	A	239	TYR	0	-0.062	-0.066	39.350	0.001	0.001	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.922	-0.966	43.263	0.056	0.056	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.010	-0.005	45.257	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	ILE	0	-0.073	-0.037	39.971	0.001	0.001	0.000	0.000	0.000	0.000
240	A	243	TYR	0	-0.005	-0.018	36.032	0.001	0.001	0.000	0.000	0.000	0.000
241	A	244	GLY	0	0.070	0.049	40.283	0.003	0.003	0.000	0.000	0.000	0.000
242	A	245	ASN	0	-0.030	-0.024	40.457	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	246	TYR	0	-0.040	-0.044	36.499	0.001	0.001	0.000	0.000	0.000	0.000
244	A	247	GLN	0	-0.054	-0.016	38.023	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	ASN	0	-0.054	-0.020	40.152	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.021	-0.009	39.623	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.026	0.008	41.596	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.062	-0.015	37.929	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.047	0.021	37.566	0.003	0.003	0.000	0.000	0.000	0.000
250	A	253	ASN	0	-0.017	-0.025	32.703	0.002	0.002	0.000	0.000	0.000	0.000
251	A	254	ILE	0	0.009	0.014	33.388	0.006	0.006	0.000	0.000	0.000	0.000
252	A	255	ILE	0	-0.016	-0.008	30.816	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	256	PHE	0	0.029	0.018	32.988	0.005	0.005	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.019	-0.005	29.149	0.004	0.004	0.000	0.000	0.000	0.000
255	A	258	ASP	-1	-0.841	-0.905	32.557	0.109	0.109	0.000	0.000	0.000	0.000
256	A	259	PHE	0	0.023	0.003	29.514	0.007	0.007	0.000	0.000	0.000	0.000
257	A	260	GLN	0	-0.062	-0.039	33.416	0.004	0.004	0.000	0.000	0.000	0.000
258	A	261	GLN	0	0.056	0.022	36.771	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	262	GLN	0	0.014	0.006	40.234	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	263	GLY	0	-0.008	-0.002	43.321	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	ALA	0	-0.049	-0.007	40.249	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	265	ARG	1	0.831	0.873	40.419	-0.058	-0.058	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.002	-0.001	37.264	0.003	0.003	0.000	0.000	0.000	0.000
264	A	267	LEU	0	0.012	0.001	31.679	0.002	0.002	0.000	0.000	0.000	0.000
265	A	268	THR	0	-0.023	-0.021	32.539	0.005	0.005	0.000	0.000	0.000	0.000
266	A	269	ASN	0	0.027	0.003	31.093	0.006	0.006	0.000	0.000	0.000	0.000
267	A	270	ALA	0	0.017	0.033	34.029	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	271	PRO	0	-0.002	-0.011	36.438	0.003	0.003	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.904	-0.949	37.180	0.066	0.066	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.795	-0.861	36.027	0.082	0.082	0.000	0.000	0.000	0.000
271	A	274	ASP	-1	-0.786	-0.856	30.304	0.119	0.119	0.000	0.000	0.000	0.000
272	A	275	PRO	0	-0.006	0.000	32.961	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	276	ASP	-1	-0.748	-0.870	31.106	0.083	0.083	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.803	-0.853	27.790	0.113	0.113	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.004	-0.007	28.513	0.004	0.004	0.000	0.000	0.000	0.000
276	A	279	SER	0	-0.124	-0.067	28.686	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.039	-0.054	23.816	0.004	0.004	0.000	0.000	0.000	0.000
278	A	281	GLY	0	-0.001	-0.004	23.984	0.004	0.004	0.000	0.000	0.000	0.000
279	A	282	TYR	0	-0.071	-0.045	25.612	0.004	0.004	0.000	0.000	0.000	0.000
280	A	283	TYR	0	0.012	0.003	26.942	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	284	GLY	0	0.062	0.040	29.090	0.004	0.004	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.059	-0.081	31.025	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.007	0.009	32.662	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	287	TYR	0	-0.072	-0.049	32.754	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.717	0.851	27.760	-0.083	-0.083	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.037	-0.050	34.962	0.000	0.000	0.000	0.000	0.000	0.000
287	A	290	PRO	0	0.006	-0.021	37.230	0.001	0.001	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.883	-0.893	36.863	0.037	0.037	0.000	0.000	0.000	0.000
289	A	292	ASN	0	0.006	-0.008	32.759	0.004	0.004	0.000	0.000	0.000	0.000
290	A	293	TRP	0	0.007	0.019	32.707	0.005	0.005	0.000	0.000	0.000	0.000
291	A	294	THR	0	-0.054	-0.044	30.979	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	295	THR	0	-0.024	-0.015	33.959	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	296	ALA	0	0.017	0.014	37.315	0.001	0.001	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.022	0.016	40.350	0.000	0.000	0.000	0.000	0.000	0.000
295	A	298	ARG	1	0.833	0.912	34.365	-0.063	-0.063	0.000	0.000	0.000	0.000
296	A	299	SER	0	0.031	0.022	36.280	0.004	0.004	0.000	0.000	0.000	0.000
297	A	300	SER	0	-0.043	-0.021	37.579	0.003	0.003	0.000	0.000	0.000	0.000
298	A	301	HIS	0	0.015	0.001	32.049	0.007	0.007	0.000	0.000	0.000	0.000
299	A	302	PHE	0	0.031	0.006	30.177	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	303	SER	0	-0.014	-0.013	30.078	0.006	0.006	0.000	0.000	0.000	0.000
301	A	304	SER	0	0.023	-0.024	24.972	0.009	0.009	0.000	0.000	0.000	0.000
302	A	305	ALA	0	-0.007	0.018	25.249	0.017	0.017	0.000	0.000	0.000	0.000
303	A	306	ALA	0	0.009	0.003	26.679	0.011	0.011	0.000	0.000	0.000	0.000
304	A	307	ARG	1	0.768	0.881	24.352	-0.129	-0.129	0.000	0.000	0.000	0.000
305	A	308	ARG	1	0.783	0.873	21.288	-0.162	-0.162	0.000	0.000	0.000	0.000
306	A	309	GLY	0	-0.007	0.021	22.969	0.020	0.020	0.000	0.000	0.000	0.000
307	A	310	ILE	0	0.073	0.014	25.576	0.009	0.009	0.000	0.000	0.000	0.000
308	A	311	ILE	0	-0.006	0.013	26.818	0.002	0.002	0.000	0.000	0.000	0.000
309	A	312	SER	0	-0.002	-0.024	22.090	0.007	0.007	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.879	-0.918	23.698	0.242	0.242	0.000	0.000	0.000	0.000
311	A	314	ARG	1	0.836	0.888	25.118	-0.131	-0.131	0.000	0.000	0.000	0.000
312	A	315	PHE	0	-0.003	-0.016	24.861	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	316	VAL	0	-0.028	-0.008	20.545	0.003	0.003	0.000	0.000	0.000	0.000
314	A	317	GLU	-1	-0.864	-0.923	23.569	0.165	0.165	0.000	0.000	0.000	0.000
315	A	318	ALA	0	0.031	0.022	26.583	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	319	ILE	0	-0.033	-0.023	22.074	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	320	LEU	0	-0.035	-0.028	20.384	0.001	0.001	0.000	0.000	0.000	0.000
318	A	321	GLN	0	-0.060	-0.034	24.438	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	322	PHE	0	0.019	0.009	27.636	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	323	TRP	0	-0.062	-0.050	24.262	-0.015	-0.015	0.000	0.000	0.000	0.000
321	A	324	ARG	1	0.885	0.954	21.579	-0.233	-0.233	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.840	-0.886	27.739	0.117	0.117	0.000	0.000	0.000	0.000
323	A	326	ARG	1	0.779	0.892	29.014	-0.133	-0.133	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)