FMO DATABASE

FMODB ID: KGK43

Calculation Name: 1AM5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AM5

Chain ID: A

ChEMBL ID:

UniProt ID: P56272

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4463965.116489
FMO2-HF: Nuclear repulsion	4342691.358416
FMO2-HF: Total energy	-121273.758073
FMO2-MP2: Total energy	-121623.486001

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:1:ARG)

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

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.
-299.86	-292.715	17.477	-9.735	-14.886	-0.071

Interaction energy analysis for fragmet #1(A:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.879 / q_NPA : 0.959

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	3	THR	0	-0.065	-0.006	3.902	-1.534	0.659	-0.020	-1.275	-0.898	0.002
4	A	4	GLU	-1	-0.928	-0.963	7.309	-20.844	-20.844	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.021	0.003	10.802	0.766	0.766	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.055	-0.013	13.725	0.096	0.096	0.000	0.000	0.000	0.000
7	A	7	LYN	0	-0.056	-0.049	16.136	0.370	0.370	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.009	0.015	19.869	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.934	-0.964	22.307	-9.488	-9.488	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.013	0.008	25.774	0.047	0.047	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.753	-0.874	24.714	-10.173	-10.173	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.104	-0.059	25.776	0.122	0.122	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.834	-0.927	23.763	-11.651	-11.651	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.008	0.000	18.589	0.084	0.084	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.012	-0.001	18.730	-0.284	-0.284	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.085	-0.008	15.887	-0.052	-0.052	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.070	-0.036	15.218	0.747	0.747	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.068	0.055	13.038	-1.157	-1.157	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.096	-0.038	14.399	1.157	1.157	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.001	-0.010	15.569	-0.973	-0.973	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.045	0.029	18.093	0.687	0.687	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.099	-0.077	18.509	-1.110	-1.110	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.057	-0.041	20.394	0.522	0.522	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.035	-0.002	16.738	0.397	0.397	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.814	-0.898	19.240	-11.787	-11.787	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.044	-0.021	17.878	-0.694	-0.694	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.030	0.011	18.667	0.800	0.800	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.874	0.959	18.300	12.978	12.978	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.011	0.003	16.394	0.617	0.617	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.056	0.044	18.073	-0.526	-0.526	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.006	0.008	13.020	-0.415	-0.415	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.732	-0.804	16.573	-12.575	-12.575	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.025	-0.026	15.495	-0.274	-0.274	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.001	-0.001	18.127	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.086	-0.110	20.498	0.467	0.467	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.031	0.013	18.746	-0.621	-0.621	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.038	-0.011	19.208	-0.144	-0.144	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.058	0.032	16.771	-0.296	-0.296	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.096	-0.034	19.651	0.451	0.451	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.014	0.010	21.226	-0.229	-0.229	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.103	0.059	23.449	0.461	0.461	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.061	0.039	26.007	-0.273	-0.273	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.100	-0.071	28.168	0.509	0.509	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.053	-0.018	29.962	0.466	0.466	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.042	0.012	30.948	0.151	0.151	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.013	-0.010	33.352	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.004	0.008	34.610	0.248	0.248	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.028	-0.047	36.010	-0.094	-0.094	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.029	0.017	32.166	0.010	0.010	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.044	-0.003	31.704	-0.089	-0.089	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.065	-0.039	32.762	-0.128	-0.128	0.000	0.000	0.000	0.000
52	A	53	HIS	1	0.901	0.980	26.984	10.171	10.171	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.107	-0.056	24.915	0.106	0.106	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.857	0.905	25.988	8.859	8.859	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.063	0.062	22.265	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.815	0.919	25.717	10.420	10.420	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.128	0.059	26.170	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.810	0.898	27.260	9.593	9.593	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.075	-0.052	27.043	0.408	0.408	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.021	-0.017	22.243	-0.378	-0.378	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.087	-0.049	23.801	0.141	0.141	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.001	0.030	19.869	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.091	-0.093	22.374	-0.193	-0.193	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.047	-0.018	23.851	0.483	0.483	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.969	-0.969	25.336	-10.351	-10.351	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.032	-0.010	26.098	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.010	0.006	28.758	0.090	0.090	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.868	0.943	29.146	10.683	10.683	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.026	0.020	29.927	-0.206	-0.206	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.010	0.000	27.075	-0.078	-0.078	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.937	-1.002	30.188	-8.727	-8.727	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.011	0.001	25.684	-0.085	-0.085	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.047	-0.053	29.777	0.195	0.195	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.049	-0.110	24.526	-0.110	-0.110	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.019	0.012	28.791	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.052	-0.002	30.633	0.048	0.048	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.099	0.081	29.614	-0.095	-0.095	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.029	0.017	30.694	0.015	0.015	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.106	0.043	27.520	0.270	0.270	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.936	0.975	31.855	8.686	8.686	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.071	0.018	28.870	-0.122	-0.122	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.050	-0.003	28.923	0.350	0.350	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.004	0.010	24.452	-0.171	-0.171	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.052	0.031	24.611	0.424	0.424	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.025	-0.008	20.504	-0.923	-0.923	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.671	-0.784	19.779	-14.198	-14.198	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.010	-0.016	14.260	-0.834	-0.834	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.009	-0.001	13.278	0.812	0.812	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.053	-0.011	10.735	-2.400	-2.400	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.078	0.015	8.709	2.141	2.141	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.028	0.040	7.526	-2.307	-2.307	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.027	-0.043	6.561	-2.279	-2.279	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.002	-0.034	6.641	-2.483	-2.483	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.085	0.040	6.857	1.943	1.943	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.890	-0.923	8.803	-28.540	-28.540	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.128	-0.043	11.679	1.648	1.648	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.069	-0.059	14.778	-0.526	-0.526	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.081	0.081	14.661	-1.052	-1.052	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.850	-0.948	16.885	-12.838	-12.838	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.007	-0.001	18.819	-0.377	-0.377	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.013	0.000	21.199	0.533	0.533	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.751	-0.849	24.051	-11.613	-11.613	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.052	-0.044	26.463	0.341	0.341	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.021	0.025	28.935	-0.074	-0.074	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.017	-0.077	32.628	0.285	0.285	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.792	-0.911	28.491	-10.240	-10.240	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.048	-0.009	32.480	0.069	0.069	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.076	0.023	33.236	-0.208	-0.208	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.069	-0.043	34.542	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.108	0.031	30.660	0.068	0.068	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.041	0.054	27.754	-0.221	-0.221	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.085	-0.062	30.479	-0.112	-0.112	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.010	-0.007	32.019	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.010	0.048	27.026	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.005	-0.013	24.873	0.129	0.129	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.048	-0.012	21.939	-0.274	-0.274	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.833	-0.925	22.684	-11.222	-11.222	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.024	-0.009	22.359	0.285	0.285	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.059	-0.018	20.342	-0.087	-0.087	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.040	0.034	12.858	-0.128	-0.128	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.030	-0.023	16.809	-0.148	-0.148	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.001	-0.015	12.020	-0.901	-0.901	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.058	-0.019	15.612	-0.383	-0.383	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.012	-0.013	17.218	-0.794	-0.794	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.014	-0.001	17.849	0.872	0.872	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.095	-0.047	20.592	0.633	0.633	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.047	-0.006	22.491	0.595	0.595	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.017	0.036	21.547	0.186	0.186	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.015	-0.005	23.419	0.394	0.394	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.092	-0.066	25.726	-0.233	-0.233	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.018	-0.018	24.675	0.116	0.116	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.019	0.025	21.803	-0.251	-0.251	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.010	0.006	16.399	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.036	0.017	15.968	-0.209	-0.209	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.055	0.011	10.963	-0.675	-0.675	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.025	0.011	7.437	-1.354	-1.354	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.835	-0.938	10.589	-20.100	-20.100	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.018	-0.010	12.260	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	140	MET	0	0.002	0.009	6.700	-1.828	-1.828	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.075	0.056	7.479	-4.062	-4.062	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.062	-0.033	9.530	-0.691	-0.691	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.102	-0.050	9.412	-0.870	-0.870	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.075	-0.038	5.686	-1.823	-1.823	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.003	0.007	4.365	-7.587	-7.262	-0.001	-0.099	-0.225	0.000
145	A	146	VAL	0	-0.023	-0.009	1.806	-26.373	-23.582	8.227	-5.917	-5.101	-0.034
146	A	147	GLU	-1	-1.015	-1.007	1.818	-47.119	-49.585	8.234	-0.499	-5.269	-0.015
147	A	148	LYS	1	0.914	0.951	3.281	40.809	40.775	0.063	0.443	-0.471	0.000
148	A	149	ASP	-1	-0.843	-0.912	5.294	-36.930	-36.930	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.033	-0.018	6.322	3.745	3.745	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.040	0.023	6.112	-3.708	-3.708	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.101	-0.067	8.033	1.426	1.426	0.000	0.000	0.000	0.000
152	A	153	PHE	0	0.039	0.026	10.113	-0.913	-0.913	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.023	0.029	12.933	0.736	0.736	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.025	0.006	14.990	-0.302	-0.302	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.025	-0.043	18.330	0.140	0.140	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.031	0.016	20.988	0.125	0.125	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.016	-0.013	24.691	0.024	0.024	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.016	-0.022	25.155	0.157	0.157	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.074	-0.023	23.768	-0.100	-0.100	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.009	0.011	20.940	-0.147	-0.147	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.046	0.021	17.684	0.190	0.190	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.013	0.000	16.542	-0.088	-0.088	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.817	-0.941	10.163	-19.950	-19.950	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.026	0.028	9.219	0.523	0.523	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.018	0.052	6.301	-0.502	-0.502	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.059	0.008	4.327	1.388	1.585	-0.001	-0.029	-0.166	0.000
167	A	168	GLY	0	0.027	-0.007	2.687	-10.012	-7.079	0.585	-1.836	-1.682	-0.020
168	A	169	GLY	0	-0.067	-0.036	2.933	-4.178	-2.996	0.390	-0.503	-1.070	-0.004
169	A	170	VAL	0	-0.050	-0.014	4.057	1.554	1.578	0.000	-0.020	-0.004	0.000
170	A	171	ASP	-1	-0.814	-0.936	7.514	-19.774	-19.774	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.033	-0.029	9.222	1.083	1.083	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.035	-0.017	12.447	1.159	1.159	0.000	0.000	0.000	0.000
173	A	174	HIS	1	0.823	0.933	12.372	17.462	17.462	0.000	0.000	0.000	0.000
174	A	175	TYR	0	0.014	0.006	12.471	-0.186	-0.186	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.028	-0.004	17.155	0.110	0.110	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.000	-0.009	20.148	0.087	0.087	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.023	-0.034	19.314	-0.474	-0.474	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.007	0.014	13.579	0.264	0.264	0.000	0.000	0.000	0.000
179	A	180	HIS	0	0.002	-0.009	17.813	0.326	0.326	0.000	0.000	0.000	0.000
180	A	181	TRP	0	0.006	0.000	12.692	-0.216	-0.216	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.000	0.013	19.590	0.635	0.635	0.000	0.000	0.000	0.000
182	A	183	PRO	0	-0.052	-0.017	19.889	-0.722	-0.722	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.041	0.024	18.603	0.509	0.509	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.038	-0.010	21.679	0.026	0.026	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.007	-0.031	24.086	0.370	0.370	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.934	-0.946	20.851	-13.760	-13.760	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.894	0.938	22.591	11.157	11.157	0.000	0.000	0.000	0.000
188	A	189	TYR	0	0.062	0.026	21.756	-0.378	-0.378	0.000	0.000	0.000	0.000
189	A	190	TRP	0	0.018	-0.002	14.081	-0.079	-0.079	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.018	-0.002	20.217	0.352	0.352	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.004	0.001	21.261	-0.302	-0.302	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.015	-0.003	24.120	0.339	0.339	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.069	-0.043	26.945	-0.204	-0.204	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.877	-0.945	29.418	-9.150	-9.150	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.066	-0.056	31.795	0.300	0.300	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.000	0.037	32.389	-0.230	-0.230	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.104	-0.063	34.382	0.262	0.262	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.093	0.037	35.376	-0.190	-0.190	0.000	0.000	0.000	0.000
199	A	200	ASN	0	0.027	0.001	37.135	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.069	-0.031	36.736	0.097	0.097	0.000	0.000	0.000	0.000
201	A	202	GLN	0	-0.050	-0.028	37.742	0.133	0.133	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.017	-0.004	38.516	-0.129	-0.129	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.006	-0.005	38.372	0.129	0.129	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.020	0.001	37.143	0.029	0.029	0.000	0.000	0.000	0.000
205	A	206	CYS	0	-0.047	0.071	32.087	0.162	0.162	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.970	-1.001	34.247	-7.545	-7.545	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.032	-0.022	33.660	0.069	0.069	0.000	0.000	0.000	0.000
208	A	211	GLN	0	0.072	0.035	28.348	-0.320	-0.320	0.000	0.000	0.000	0.000
209	A	212	ALA	0	0.004	-0.009	25.793	0.317	0.317	0.000	0.000	0.000	0.000
210	A	213	ILE	0	-0.050	0.006	23.229	-0.370	-0.370	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.002	-0.004	19.157	0.221	0.221	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.867	-0.933	20.055	-12.560	-12.560	0.000	0.000	0.000	0.000
213	A	216	THR	0	0.033	-0.017	16.620	0.375	0.375	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.067	0.071	20.004	0.115	0.115	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.100	-0.046	22.617	0.677	0.677	0.000	0.000	0.000	0.000
216	A	219	SER	0	0.062	0.071	24.515	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.846	0.941	26.483	9.482	9.482	0.000	0.000	0.000	0.000
218	A	221	ILE	0	0.016	0.022	27.139	-0.313	-0.313	0.000	0.000	0.000	0.000
219	A	222	VAL	0	-0.052	-0.004	28.940	0.302	0.302	0.000	0.000	0.000	0.000
220	A	223	ALA	0	0.028	-0.003	31.169	-0.167	-0.167	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.045	0.020	33.377	0.158	0.158	0.000	0.000	0.000	0.000
222	A	225	VAL	0	0.031	0.012	35.996	0.186	0.186	0.000	0.000	0.000	0.000
223	A	226	SER	0	-0.086	-0.037	39.010	0.142	0.142	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.051	0.014	38.096	0.136	0.136	0.000	0.000	0.000	0.000
225	A	228	LEU	0	0.048	0.026	37.068	0.058	0.058	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.036	0.012	39.076	0.054	0.054	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.109	-0.067	41.789	0.023	0.023	0.000	0.000	0.000	0.000
228	A	231	ILE	0	0.115	0.077	36.346	0.038	0.038	0.000	0.000	0.000	0.000
229	A	232	MET	0	-0.025	-0.014	38.631	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.866	0.917	41.443	6.466	6.466	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.896	-0.936	40.599	-6.834	-6.834	0.000	0.000	0.000	0.000
232	A	235	ILE	0	-0.061	-0.023	37.770	0.066	0.066	0.000	0.000	0.000	0.000
233	A	236	GLY	0	-0.016	-0.014	41.323	0.072	0.072	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.035	-0.009	40.678	0.088	0.088	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.037	-0.037	42.772	0.154	0.154	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.919	-0.949	43.336	-6.780	-6.780	0.000	0.000	0.000	0.000
237	A	240	ASN	0	0.007	-0.004	43.051	0.138	0.138	0.000	0.000	0.000	0.000
238	A	242	GLN	0	-0.043	-0.033	42.421	0.042	0.042	0.000	0.000	0.000	0.000
239	A	243	GLY	0	-0.071	-0.036	42.189	-0.097	-0.097	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.871	-0.921	38.149	-7.498	-7.498	0.000	0.000	0.000	0.000
241	A	245	MET	0	-0.034	0.002	39.294	0.242	0.242	0.000	0.000	0.000	0.000
242	A	246	MET	0	0.002	0.012	39.453	-0.167	-0.167	0.000	0.000	0.000	0.000
243	A	247	GLY	0	0.060	0.018	41.551	0.106	0.106	0.000	0.000	0.000	0.000
244	A	248	ASN	0	-0.060	-0.011	42.465	0.018	0.018	0.000	0.000	0.000	0.000
245	A	249	CYS	0	0.107	0.084	38.123	-0.229	-0.229	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.049	-0.036	42.395	0.149	0.149	0.000	0.000	0.000	0.000
247	A	251	SER	0	-0.083	-0.069	43.406	0.051	0.051	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.042	-0.002	38.004	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	253	GLN	0	-0.047	-0.015	38.226	-0.121	-0.121	0.000	0.000	0.000	0.000
250	A	254	SER	0	-0.049	-0.027	39.592	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	255	LEU	0	0.002	0.026	38.255	0.108	0.108	0.000	0.000	0.000	0.000
252	A	256	PRO	0	0.043	0.033	37.924	-0.099	-0.099	0.000	0.000	0.000	0.000
253	A	257	ASP	-1	-0.844	-0.861	32.871	-8.525	-8.525	0.000	0.000	0.000	0.000
254	A	258	ILE	0	-0.031	-0.005	32.021	0.153	0.153	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.026	-0.013	30.532	-0.182	-0.182	0.000	0.000	0.000	0.000
256	A	260	PHE	0	0.041	0.009	28.005	0.186	0.186	0.000	0.000	0.000	0.000
257	A	261	THR	0	-0.063	-0.016	28.894	-0.138	-0.138	0.000	0.000	0.000	0.000
258	A	262	ILE	0	0.105	0.062	23.788	0.169	0.169	0.000	0.000	0.000	0.000
259	A	263	ASN	0	0.075	0.018	24.794	-0.304	-0.304	0.000	0.000	0.000	0.000
260	A	264	GLY	0	-0.027	0.002	27.012	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.053	-0.033	25.595	0.279	0.279	0.000	0.000	0.000	0.000
262	A	266	LYS	1	0.952	0.983	28.007	8.510	8.510	0.000	0.000	0.000	0.000
263	A	267	GLN	0	-0.021	-0.029	23.120	-0.223	-0.223	0.000	0.000	0.000	0.000
264	A	268	PRO	0	0.024	-0.008	27.198	0.142	0.142	0.000	0.000	0.000	0.000
265	A	269	LEU	0	0.028	0.053	27.074	-0.425	-0.425	0.000	0.000	0.000	0.000
266	A	270	PRO	0	0.064	0.033	28.559	0.292	0.292	0.000	0.000	0.000	0.000
267	A	271	PRO	0	0.090	0.018	31.424	-0.186	-0.186	0.000	0.000	0.000	0.000
268	A	272	SER	0	-0.127	-0.085	30.378	-0.052	-0.052	0.000	0.000	0.000	0.000
269	A	273	ALA	0	0.051	0.056	27.737	-0.118	-0.118	0.000	0.000	0.000	0.000
270	A	274	TYR	0	-0.081	-0.097	29.354	-0.058	-0.058	0.000	0.000	0.000	0.000
271	A	275	ILE	0	-0.097	-0.041	31.461	0.224	0.224	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.847	-0.906	29.256	-9.506	-9.506	0.000	0.000	0.000	0.000
273	A	277	GLY	0	-0.034	-0.020	33.578	0.311	0.311	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.886	-0.919	33.520	-8.530	-8.530	0.000	0.000	0.000	0.000
275	A	279	GLN	0	-0.053	-0.065	36.311	0.368	0.368	0.000	0.000	0.000	0.000
276	A	280	ALA	0	-0.047	-0.005	39.533	0.138	0.138	0.000	0.000	0.000	0.000
277	A	281	PHE	0	-0.034	-0.028	40.323	0.197	0.197	0.000	0.000	0.000	0.000
278	A	283	THR	0	0.066	0.009	35.433	0.261	0.261	0.000	0.000	0.000	0.000
279	A	284	SER	0	-0.023	-0.013	35.941	-0.214	-0.214	0.000	0.000	0.000	0.000
280	A	285	GLY	0	0.034	0.021	32.105	0.014	0.014	0.000	0.000	0.000	0.000
281	A	286	LEU	0	-0.031	-0.045	31.612	-0.292	-0.292	0.000	0.000	0.000	0.000
282	A	287	GLY	0	-0.007	0.004	33.137	0.213	0.213	0.000	0.000	0.000	0.000
283	A	288	SER	0	0.020	0.007	34.376	-0.147	-0.147	0.000	0.000	0.000	0.000
284	A	289	SER	0	-0.053	-0.041	32.557	-0.196	-0.196	0.000	0.000	0.000	0.000
285	A	290	GLY	0	0.051	0.023	32.979	0.201	0.201	0.000	0.000	0.000	0.000
286	A	291	VAL	0	-0.041	-0.015	29.377	0.133	0.133	0.000	0.000	0.000	0.000
287	A	292	PRO	0	0.044	0.013	32.525	0.108	0.108	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.051	0.034	32.671	-0.261	-0.261	0.000	0.000	0.000	0.000
289	A	294	ASN	0	-0.082	-0.050	32.079	0.203	0.203	0.000	0.000	0.000	0.000
290	A	295	THR	0	-0.028	-0.026	31.612	0.040	0.040	0.000	0.000	0.000	0.000
291	A	296	SER	0	-0.031	-0.008	34.483	0.213	0.213	0.000	0.000	0.000	0.000
292	A	297	GLU	-1	-0.939	-0.983	34.040	-8.126	-8.126	0.000	0.000	0.000	0.000
293	A	298	LEU	0	-0.036	-0.008	29.494	-0.087	-0.087	0.000	0.000	0.000	0.000
294	A	299	TRP	0	0.049	0.009	29.102	0.277	0.277	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.006	-0.005	25.510	-0.220	-0.220	0.000	0.000	0.000	0.000
296	A	301	PHE	0	-0.065	-0.043	23.371	0.353	0.353	0.000	0.000	0.000	0.000
297	A	302	GLY	0	0.098	0.023	23.109	-0.424	-0.424	0.000	0.000	0.000	0.000
298	A	303	ASP	-1	-0.786	-0.936	22.086	-11.838	-11.838	0.000	0.000	0.000	0.000
299	A	304	VAL	0	-0.049	-0.010	23.484	-0.119	-0.119	0.000	0.000	0.000	0.000
300	A	305	PHE	0	-0.053	-0.019	21.943	0.089	0.089	0.000	0.000	0.000	0.000
301	A	306	LEU	0	-0.009	-0.004	18.501	-0.232	-0.232	0.000	0.000	0.000	0.000
302	A	307	ARG	1	0.930	0.972	19.689	10.289	10.289	0.000	0.000	0.000	0.000
303	A	308	ASN	0	-0.058	-0.015	21.795	0.240	0.240	0.000	0.000	0.000	0.000
304	A	309	TYR	0	-0.119	-0.094	19.671	-0.061	-0.061	0.000	0.000	0.000	0.000
305	A	310	TYR	0	0.010	-0.038	10.129	-0.552	-0.552	0.000	0.000	0.000	0.000
306	A	311	THR	0	-0.066	-0.042	14.054	0.353	0.353	0.000	0.000	0.000	0.000
307	A	312	ILE	0	0.013	-0.008	10.159	-0.941	-0.941	0.000	0.000	0.000	0.000
308	A	313	TYR	0	0.052	0.041	11.197	1.216	1.216	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.890	-0.954	11.178	-22.975	-22.975	0.000	0.000	0.000	0.000
310	A	315	ARG	1	0.930	0.952	11.836	19.976	19.976	0.000	0.000	0.000	0.000
311	A	316	THR	0	-0.085	-0.011	10.914	0.738	0.738	0.000	0.000	0.000	0.000
312	A	317	ASN	0	-0.061	-0.056	13.677	2.072	2.072	0.000	0.000	0.000	0.000
313	A	318	ASN	0	0.023	0.044	16.011	0.693	0.693	0.000	0.000	0.000	0.000
314	A	319	LYS	1	0.918	0.960	14.990	17.725	17.725	0.000	0.000	0.000	0.000
315	A	320	VAL	0	0.039	0.020	15.632	-1.061	-1.061	0.000	0.000	0.000	0.000
316	A	321	GLY	0	-0.032	-0.010	15.570	0.522	0.522	0.000	0.000	0.000	0.000
317	A	322	PHE	0	0.009	0.007	16.330	-0.262	-0.262	0.000	0.000	0.000	0.000
318	A	323	ALA	0	0.028	0.015	16.779	0.132	0.132	0.000	0.000	0.000	0.000
319	A	324	PRO	0	-0.025	-0.004	18.672	-0.130	-0.130	0.000	0.000	0.000	0.000
320	A	325	ALA	0	0.046	0.030	18.612	-0.471	-0.471	0.000	0.000	0.000	0.000
321	A	326	ALA	0	-0.056	-0.026	18.635	0.691	0.691	0.000	0.000	0.000	0.000

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