FMO DATABASE

FMODB ID: 4371N

Calculation Name: 4I8O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I8O

Chain ID: A

ChEMBL ID:

UniProt ID: P52129

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	344
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5132033.018695
FMO2-HF: Nuclear repulsion	4996502.333176
FMO2-HF: Total energy	-135530.685519
FMO2-MP2: Total energy	-135926.464126

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:5:ARG)

Summations of interaction energy for fragment #1(A:5: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.
-248.996	-245.727	46.449	-23.99	-25.727	-0.242

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.883

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	7	TYR	0	0.018	-0.033	2.568	-3.333	3.555	2.016	-3.365	-5.539	-0.009
4	A	8	LYS	1	0.927	0.955	4.836	25.362	25.437	-0.001	-0.003	-0.070	0.000
5	A	9	ASN	0	-0.081	-0.050	8.201	-1.199	-1.199	0.000	0.000	0.000	0.000
6	A	10	LEU	0	0.049	0.045	5.707	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.008	-0.028	9.764	2.378	2.378	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.021	0.015	9.211	0.020	0.020	0.000	0.000	0.000	0.000
9	A	13	VAL	0	0.074	0.042	12.771	1.432	1.432	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.862	0.915	16.136	16.704	16.704	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.021	-0.005	17.248	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	16	ASN	0	0.038	0.011	16.170	1.239	1.239	0.000	0.000	0.000	0.000
13	A	17	ILE	0	0.007	0.021	13.157	-0.539	-0.539	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.817	-0.877	14.930	-15.506	-15.506	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.001	-0.016	17.271	0.054	0.054	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.808	-0.893	12.205	-23.662	-23.662	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.051	-0.036	12.961	-1.274	-1.274	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.808	0.871	13.983	14.647	14.647	0.000	0.000	0.000	0.000
19	A	23	GLN	0	0.066	0.038	15.379	-0.129	-0.129	0.000	0.000	0.000	0.000
20	A	24	PHE	0	-0.018	0.006	9.231	0.033	0.033	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.029	-0.043	13.033	0.386	0.386	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.955	-0.967	15.347	-14.390	-14.390	0.000	0.000	0.000	0.000
23	A	27	ASN	0	-0.001	-0.001	14.021	1.470	1.470	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.793	0.902	10.863	24.843	24.843	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.062	-0.019	15.636	0.813	0.813	0.000	0.000	0.000	0.000
26	A	30	TYR	0	-0.117	-0.086	12.724	0.760	0.760	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.005	-0.016	18.353	0.668	0.668	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.001	-0.001	18.321	-0.561	-0.561	0.000	0.000	0.000	0.000
29	A	33	GLN	0	-0.027	-0.002	20.479	0.373	0.373	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.031	-0.046	20.892	0.565	0.565	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.035	0.013	17.660	-0.907	-0.907	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.009	0.020	20.615	0.733	0.733	0.000	0.000	0.000	0.000
33	A	37	PRO	0	0.019	0.018	20.851	-0.729	-0.729	0.000	0.000	0.000	0.000
34	A	38	MET	0	-0.021	0.000	17.549	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	39	PRO	0	-0.002	-0.003	21.794	0.539	0.539	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.011	-0.006	24.376	-0.224	-0.224	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.037	0.008	26.041	0.279	0.279	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.884	0.959	17.146	15.222	15.222	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.059	0.027	20.463	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	44	GLY	0	0.032	0.005	17.968	-0.775	-0.775	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.040	-0.004	16.338	0.804	0.804	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.842	0.882	16.469	14.731	14.731	0.000	0.000	0.000	0.000
43	A	47	VAL	0	0.020	0.011	14.678	0.918	0.918	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.026	-0.018	16.056	-0.768	-0.768	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.025	0.017	11.661	0.918	0.918	0.000	0.000	0.000	0.000
46	A	50	THR	0	0.006	-0.019	17.413	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.988	1.003	18.285	15.664	15.664	0.000	0.000	0.000	0.000
48	A	52	PRO	0	0.058	0.027	20.484	0.035	0.035	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.007	0.010	23.014	-0.205	-0.205	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.046	-0.014	17.802	-0.081	-0.081	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.038	0.022	19.994	0.744	0.744	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.010	0.008	18.872	-0.738	-0.738	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.003	0.010	13.860	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.031	-0.020	15.881	0.787	0.787	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.002	0.008	10.586	-0.870	-0.870	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.822	-0.870	13.320	-16.189	-16.189	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.020	0.006	11.775	-1.695	-1.695	0.000	0.000	0.000	0.000
58	A	62	PHE	0	-0.020	-0.017	13.115	1.655	1.655	0.000	0.000	0.000	0.000
59	A	63	TYR	0	0.017	0.003	14.398	-0.531	-0.531	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.072	-0.048	12.963	1.345	1.345	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.010	-0.002	17.327	0.152	0.152	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.811	-0.869	16.474	-16.910	-16.910	0.000	0.000	0.000	0.000
63	A	67	GLY	0	-0.004	-0.003	18.570	0.028	0.028	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.001	-0.008	13.079	-1.030	-1.030	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.018	-0.024	11.950	1.732	1.732	0.000	0.000	0.000	0.000
66	A	70	THR	0	-0.012	0.008	9.672	-2.161	-2.161	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.004	0.014	6.599	2.071	2.071	0.000	0.000	0.000	0.000
68	A	72	GLN	0	0.014	0.006	8.246	-2.974	-2.974	0.000	0.000	0.000	0.000
69	A	73	TYR	0	0.041	0.000	5.919	2.118	2.118	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.035	-0.014	8.759	1.690	1.690	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.063	-0.040	12.140	2.018	2.018	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.041	0.025	15.534	-0.559	-0.559	0.000	0.000	0.000	0.000
73	A	77	ALA	0	0.000	-0.011	18.007	-0.135	-0.135	0.000	0.000	0.000	0.000
74	A	78	ASN	0	-0.023	-0.021	15.486	-0.519	-0.519	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.933	0.971	11.985	17.737	17.737	0.000	0.000	0.000	0.000
76	A	80	SER	0	0.056	0.039	10.746	-1.681	-1.681	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.014	0.010	10.196	-1.705	-1.705	0.000	0.000	0.000	0.000
78	A	82	GLY	0	0.022	-0.002	10.683	-1.178	-1.178	0.000	0.000	0.000	0.000
79	A	83	GLN	0	-0.034	-0.021	4.560	4.948	5.045	-0.001	-0.004	-0.092	0.000
80	A	84	GLU	-1	-0.774	-0.844	5.715	-31.930	-31.930	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.003	0.010	6.825	-2.549	-2.549	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.023	-0.020	5.866	-0.568	-0.568	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.752	-0.839	1.706	-100.795	-106.362	17.986	-6.620	-5.799	-0.062
84	A	88	HIS	0	0.001	0.001	3.374	-4.823	-4.509	0.004	0.018	-0.336	-0.002
85	A	89	LEU	0	-0.010	-0.018	6.163	1.577	1.577	0.000	0.000	0.000	0.000
86	A	90	PHE	0	-0.041	-0.014	3.087	-4.901	-0.310	2.541	-1.908	-5.224	-0.017
87	A	91	GLU	-1	-0.822	-0.901	1.789	-127.956	-131.119	23.905	-12.106	-8.636	-0.152
88	A	92	THR	0	-0.075	-0.026	5.236	5.529	5.563	-0.001	-0.002	-0.031	0.000
89	A	93	ILE	0	-0.056	-0.016	7.299	4.196	4.196	0.000	0.000	0.000	0.000
90	A	94	ASN	0	0.049	0.023	8.080	-2.628	-2.628	0.000	0.000	0.000	0.000
91	A	95	PRO	0	0.073	0.015	6.979	0.277	0.277	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.053	0.032	8.832	0.509	0.509	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.884	-0.930	10.727	-19.765	-19.765	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.078	-0.049	5.818	0.277	0.277	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.883	-0.908	10.195	-18.483	-18.483	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.063	-0.042	13.281	0.690	0.690	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.002	0.002	16.271	0.269	0.269	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.053	0.009	19.823	0.501	0.501	0.000	0.000	0.000	0.000
99	A	103	MET	0	-0.008	0.026	22.637	0.292	0.292	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.007	-0.004	25.383	0.209	0.209	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.020	0.020	28.768	0.023	0.023	0.000	0.000	0.000	0.000
102	A	106	GLN	0	0.019	-0.011	31.591	0.263	0.263	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.002	0.014	35.205	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.032	0.015	34.122	0.052	0.052	0.000	0.000	0.000	0.000
105	A	109	VAL	0	0.045	0.012	38.274	0.092	0.092	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.744	-0.853	39.492	-7.721	-7.721	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.020	-0.012	40.297	-0.146	-0.146	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.035	-0.012	39.441	0.040	0.040	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.013	-0.010	34.471	-0.163	-0.163	0.000	0.000	0.000	0.000
110	A	114	LEU	0	0.030	0.017	36.336	-0.208	-0.208	0.000	0.000	0.000	0.000
111	A	115	PRO	0	0.048	0.022	37.685	-0.128	-0.128	0.000	0.000	0.000	0.000
112	A	116	VAL	0	-0.017	0.004	32.508	-0.126	-0.126	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.035	-0.006	31.941	-0.318	-0.318	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.930	-0.974	33.907	-8.079	-8.079	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.045	-0.013	33.891	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.028	-0.051	29.969	-0.281	-0.281	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.039	-0.011	30.853	-0.312	-0.312	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.799	-0.878	32.784	-8.457	-8.457	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.919	-0.964	28.690	-10.798	-10.798	0.000	0.000	0.000	0.000
120	A	124	SER	0	0.001	-0.007	29.391	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	HIS	0	-0.036	-0.003	23.736	0.383	0.383	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.047	-0.014	25.159	-0.526	-0.526	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.839	-0.901	28.664	-9.184	-9.184	0.000	0.000	0.000	0.000
124	A	128	PHE	0	-0.037	-0.033	29.981	-0.383	-0.383	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.895	0.968	29.220	10.376	10.376	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.769	-0.864	33.425	-8.127	-8.127	0.000	0.000	0.000	0.000
127	A	131	HIS	0	-0.051	-0.021	31.239	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.003	-0.021	34.225	0.060	0.060	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.772	0.815	36.680	7.585	7.585	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.012	0.002	38.799	0.180	0.180	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.020	0.002	41.869	-0.032	-0.032	0.000	0.000	0.000	0.000
132	A	136	HIS	0	-0.002	-0.001	39.741	0.014	0.014	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.019	-0.013	34.552	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.012	0.017	36.977	0.121	0.121	0.000	0.000	0.000	0.000
135	A	139	VAL	0	-0.039	-0.016	31.096	-0.213	-0.213	0.000	0.000	0.000	0.000
136	A	140	TRP	0	0.038	0.010	32.212	0.143	0.143	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.759	0.873	25.965	11.220	11.220	0.000	0.000	0.000	0.000
138	A	142	ILE	0	0.028	0.014	26.960	0.277	0.277	0.000	0.000	0.000	0.000
139	A	143	ILE	0	-0.004	-0.023	25.709	-0.395	-0.395	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.029	-0.001	22.974	0.121	0.121	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.033	-0.023	23.428	-0.484	-0.484	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.012	0.000	22.882	-0.231	-0.231	0.000	0.000	0.000	0.000
143	A	147	TYR	0	-0.032	-0.015	18.154	-0.707	-0.707	0.000	0.000	0.000	0.000
144	A	148	GLN	0	-0.003	-0.020	15.816	1.152	1.152	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.826	-0.914	18.840	-15.680	-15.680	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.820	-0.912	20.641	-10.960	-10.960	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.063	-0.007	22.089	-0.413	-0.413	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.009	-0.004	24.253	0.592	0.592	0.000	0.000	0.000	0.000
149	A	153	VAL	0	0.004	0.007	26.748	-0.140	-0.140	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.014	-0.003	29.465	0.289	0.289	0.000	0.000	0.000	0.000
151	A	155	LEU	0	0.006	0.021	32.033	-0.054	-0.054	0.000	0.000	0.000	0.000
152	A	156	HIS	0	-0.005	-0.012	31.449	0.409	0.409	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.023	0.003	36.629	0.060	0.060	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.012	-0.004	40.165	0.058	0.058	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.042	-0.026	37.402	0.015	0.015	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.025	0.026	38.750	0.009	0.009	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.831	0.925	33.461	8.096	8.096	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.046	0.025	31.410	0.019	0.019	0.000	0.000	0.000	0.000
159	A	163	GLN	0	-0.026	-0.017	26.580	0.126	0.126	0.000	0.000	0.000	0.000
160	A	164	ILE	0	0.022	0.014	24.497	0.033	0.033	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.042	-0.039	22.995	-0.107	-0.107	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.040	0.024	20.407	0.292	0.292	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.940	0.986	13.271	19.567	19.567	0.000	0.000	0.000	0.000
164	A	168	PRO	0	-0.031	0.009	15.822	0.825	0.825	0.000	0.000	0.000	0.000
165	A	169	LEU	0	-0.001	-0.010	14.751	-0.548	-0.548	0.000	0.000	0.000	0.000
166	A	170	SER	0	0.071	0.025	18.494	0.703	0.703	0.000	0.000	0.000	0.000
167	A	171	CYS	0	-0.009	0.000	21.251	0.831	0.831	0.000	0.000	0.000	0.000
168	A	172	TYR	0	-0.031	-0.026	21.179	0.622	0.622	0.000	0.000	0.000	0.000
169	A	173	ARG	1	0.902	0.963	16.920	16.895	16.895	0.000	0.000	0.000	0.000
170	A	174	VAL	0	0.055	0.053	23.255	0.476	0.476	0.000	0.000	0.000	0.000
171	A	175	PHE	0	0.016	0.007	26.466	0.495	0.495	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.013	-0.043	24.936	0.381	0.381	0.000	0.000	0.000	0.000
173	A	177	PHE	0	-0.049	-0.020	26.934	0.385	0.385	0.000	0.000	0.000	0.000
174	A	178	ASN	0	-0.048	-0.038	28.476	0.487	0.487	0.000	0.000	0.000	0.000
175	A	179	LEU	0	-0.024	0.005	30.272	0.343	0.343	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.008	-0.004	29.720	0.276	0.276	0.000	0.000	0.000	0.000
177	A	181	ALA	0	-0.070	-0.039	31.701	0.129	0.129	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.010	-0.002	35.047	0.258	0.258	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.058	0.004	30.856	0.149	0.149	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.848	-0.927	34.983	-8.639	-8.639	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.027	-0.005	32.469	-0.232	-0.232	0.000	0.000	0.000	0.000
182	A	186	GLN	0	0.060	0.012	31.708	-0.319	-0.319	0.000	0.000	0.000	0.000
183	A	187	GLY	0	0.015	0.017	30.210	-0.351	-0.351	0.000	0.000	0.000	0.000
184	A	188	LEU	0	0.007	-0.007	29.479	-0.394	-0.394	0.000	0.000	0.000	0.000
185	A	189	GLU	-1	-0.779	-0.913	27.044	-10.961	-10.961	0.000	0.000	0.000	0.000
186	A	190	LYS	1	0.781	0.888	25.808	10.130	10.130	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.005	-0.005	24.586	-0.543	-0.543	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.059	-0.021	23.724	-0.541	-0.541	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.021	-0.014	21.495	-0.609	-0.609	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.781	0.888	15.782	16.146	16.146	0.000	0.000	0.000	0.000
191	A	195	GLN	0	0.005	-0.004	18.530	0.007	0.007	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.830	-0.917	21.972	-10.486	-10.486	0.000	0.000	0.000	0.000
193	A	197	ASP	-1	-0.931	-0.947	24.525	-10.258	-10.258	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.007	0.014	26.136	0.025	0.025	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.903	0.932	26.951	10.608	10.608	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.041	0.018	29.531	0.330	0.330	0.000	0.000	0.000	0.000
197	A	201	ASN	0	-0.059	-0.040	31.310	0.213	0.213	0.000	0.000	0.000	0.000
198	A	202	ILE	0	-0.034	-0.011	32.115	0.299	0.299	0.000	0.000	0.000	0.000
199	A	203	VAL	0	-0.031	0.002	32.205	0.140	0.140	0.000	0.000	0.000	0.000
200	A	204	GLN	0	-0.002	-0.012	35.288	0.227	0.227	0.000	0.000	0.000	0.000
201	A	205	GLN	0	0.039	-0.002	36.269	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.761	-0.846	39.334	-7.009	-7.009	0.000	0.000	0.000	0.000
203	A	207	VAL	0	0.002	0.013	37.943	0.046	0.046	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.015	0.009	35.906	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.793	0.854	37.342	6.934	6.934	0.000	0.000	0.000	0.000
206	A	210	THR	0	0.010	0.003	40.321	0.110	0.110	0.000	0.000	0.000	0.000
207	A	211	TYR	0	-0.005	0.008	32.432	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.023	0.005	36.687	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	213	GLN	0	0.021	0.020	38.550	0.026	0.026	0.000	0.000	0.000	0.000
210	A	214	THR	0	-0.075	-0.048	39.866	0.154	0.154	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.068	-0.034	35.752	0.021	0.021	0.000	0.000	0.000	0.000
212	A	216	MET	0	-0.050	-0.014	37.111	0.043	0.043	0.000	0.000	0.000	0.000
213	A	217	ALA	0	0.035	0.019	41.184	0.134	0.134	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.896	-0.950	44.435	-6.494	-6.494	0.000	0.000	0.000	0.000
215	A	219	ALA	0	-0.035	-0.019	43.039	0.097	0.097	0.000	0.000	0.000	0.000
216	A	220	TYR	0	-0.080	-0.063	42.551	0.054	0.054	0.000	0.000	0.000	0.000
217	A	221	PRO	0	-0.014	-0.009	44.769	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	222	HIS	0	-0.022	-0.006	46.791	0.117	0.117	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.039	-0.003	40.780	-0.097	-0.097	0.000	0.000	0.000	0.000
220	A	224	HIS	0	0.032	0.018	43.128	0.006	0.006	0.000	0.000	0.000	0.000
221	A	225	VAL	0	0.080	0.032	42.964	-0.165	-0.165	0.000	0.000	0.000	0.000
222	A	226	THR	0	0.004	-0.007	40.076	-0.115	-0.115	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.036	-0.012	38.697	-0.238	-0.238	0.000	0.000	0.000	0.000
224	A	228	GLU	-1	-0.795	-0.873	38.213	-7.457	-7.457	0.000	0.000	0.000	0.000
225	A	229	LYS	1	0.943	0.968	37.174	8.093	8.093	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.043	-0.001	32.738	-0.227	-0.227	0.000	0.000	0.000	0.000
227	A	231	LEU	0	0.042	0.009	33.861	-0.302	-0.302	0.000	0.000	0.000	0.000
228	A	232	VAL	0	0.038	0.023	34.168	-0.222	-0.222	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.017	-0.027	33.927	-0.089	-0.089	0.000	0.000	0.000	0.000
230	A	234	GLY	0	0.030	0.003	30.455	-0.277	-0.277	0.000	0.000	0.000	0.000
231	A	235	LEU	0	-0.054	-0.012	29.788	-0.369	-0.369	0.000	0.000	0.000	0.000
232	A	236	CYS	0	-0.040	-0.027	30.887	-0.090	-0.090	0.000	0.000	0.000	0.000
233	A	237	VAL	0	0.010	-0.001	26.261	-0.186	-0.186	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.786	0.879	26.091	10.317	10.317	0.000	0.000	0.000	0.000
235	A	239	LEU	0	-0.056	-0.029	26.557	-0.231	-0.231	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.020	-0.004	28.086	0.017	0.017	0.000	0.000	0.000	0.000
237	A	241	ALA	0	-0.041	-0.001	22.885	-0.183	-0.183	0.000	0.000	0.000	0.000
238	A	242	PRO	0	-0.007	0.004	20.687	0.070	0.070	0.000	0.000	0.000	0.000
239	A	243	ASP	-1	-0.910	-0.969	17.029	-16.798	-16.798	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.059	-0.026	16.327	-0.440	-0.440	0.000	0.000	0.000	0.000
241	A	245	PRO	0	0.001	0.000	11.512	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.797	-0.903	13.322	-17.574	-17.574	0.000	0.000	0.000	0.000
243	A	247	TYR	0	0.038	0.017	15.448	0.952	0.952	0.000	0.000	0.000	0.000
244	A	248	CYS	0	-0.038	-0.031	17.609	1.095	1.095	0.000	0.000	0.000	0.000
245	A	249	MET	0	0.012	0.014	19.751	0.396	0.396	0.000	0.000	0.000	0.000
246	A	250	LEU	0	0.011	0.010	21.651	0.667	0.667	0.000	0.000	0.000	0.000
247	A	251	LEU	0	-0.027	-0.015	24.062	0.567	0.567	0.000	0.000	0.000	0.000
248	A	252	TYR	0	-0.018	-0.034	23.615	0.231	0.231	0.000	0.000	0.000	0.000
249	A	253	PRO	0	0.006	0.020	27.525	0.349	0.349	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.762	-0.856	29.322	-9.899	-9.899	0.000	0.000	0.000	0.000
251	A	255	LEU	0	0.000	0.011	26.471	0.336	0.336	0.000	0.000	0.000	0.000
252	A	256	ARG	1	0.964	0.985	30.724	9.155	9.155	0.000	0.000	0.000	0.000
253	A	257	THR	0	0.008	-0.016	32.786	0.394	0.394	0.000	0.000	0.000	0.000
254	A	258	ILE	0	-0.022	-0.003	32.405	0.287	0.287	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.855	-0.919	33.847	-8.801	-8.801	0.000	0.000	0.000	0.000
256	A	260	GLY	0	-0.007	-0.012	35.955	0.223	0.223	0.000	0.000	0.000	0.000
257	A	261	VAL	0	-0.001	-0.006	38.726	0.234	0.234	0.000	0.000	0.000	0.000
258	A	262	LEU	0	0.001	0.002	37.356	0.221	0.221	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.867	0.926	37.360	8.486	8.486	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.032	-0.009	41.730	0.246	0.246	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.876	0.935	43.605	7.093	7.093	0.000	0.000	0.000	0.000
262	A	266	MET	0	-0.017	-0.003	42.004	0.053	0.053	0.000	0.000	0.000	0.000
263	A	267	SER	0	0.048	0.022	45.503	0.132	0.132	0.000	0.000	0.000	0.000
264	A	268	GLY	0	-0.050	-0.011	47.507	0.159	0.159	0.000	0.000	0.000	0.000
265	A	269	LEU	0	-0.083	-0.049	47.138	0.123	0.123	0.000	0.000	0.000	0.000
266	A	270	GLY	0	0.006	0.016	50.371	0.037	0.037	0.000	0.000	0.000	0.000
267	A	271	MET	0	-0.064	-0.026	46.041	-0.034	-0.034	0.000	0.000	0.000	0.000
268	A	272	PRO	0	0.003	0.010	45.814	-0.157	-0.157	0.000	0.000	0.000	0.000
269	A	273	VAL	0	0.004	0.010	39.827	-0.050	-0.050	0.000	0.000	0.000	0.000
270	A	274	GLN	0	-0.012	0.001	43.044	-0.133	-0.133	0.000	0.000	0.000	0.000
271	A	275	GLN	0	-0.033	-0.014	36.653	0.010	0.010	0.000	0.000	0.000	0.000
272	A	276	PRO	0	0.053	0.013	39.191	0.245	0.245	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.024	-0.013	38.528	-0.184	-0.184	0.000	0.000	0.000	0.000
274	A	278	GLY	0	0.035	0.019	38.107	-0.189	-0.189	0.000	0.000	0.000	0.000
275	A	279	PHE	0	0.034	-0.019	35.726	0.197	0.197	0.000	0.000	0.000	0.000
276	A	280	GLY	0	0.051	0.031	38.196	0.119	0.119	0.000	0.000	0.000	0.000
277	A	281	THR	0	-0.017	-0.009	38.871	0.111	0.111	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.055	-0.052	41.635	0.249	0.249	0.000	0.000	0.000	0.000
279	A	283	PHE	0	-0.037	-0.026	38.661	0.068	0.068	0.000	0.000	0.000	0.000
280	A	284	ASP	-1	-0.816	-0.881	39.900	-7.444	-7.444	0.000	0.000	0.000	0.000
281	A	285	LYS	1	0.903	0.931	31.154	9.638	9.638	0.000	0.000	0.000	0.000
282	A	286	PRO	0	-0.014	0.010	36.959	-0.048	-0.048	0.000	0.000	0.000	0.000
283	A	287	ALA	0	0.026	0.013	33.891	-0.224	-0.224	0.000	0.000	0.000	0.000
284	A	288	ALA	0	-0.015	-0.008	29.900	-0.076	-0.076	0.000	0.000	0.000	0.000
285	A	289	HIS	0	0.014	0.015	31.413	-0.385	-0.385	0.000	0.000	0.000	0.000
286	A	290	TYR	0	-0.010	-0.026	31.230	0.223	0.223	0.000	0.000	0.000	0.000
287	A	291	ILE	0	-0.032	-0.032	36.475	0.064	0.064	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.016	0.010	40.243	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	293	LYS	1	0.870	0.939	41.933	7.593	7.593	0.000	0.000	0.000	0.000
290	A	294	PRO	0	0.025	0.015	45.385	0.115	0.115	0.000	0.000	0.000	0.000
291	A	295	GLN	0	0.013	-0.004	48.122	0.058	0.058	0.000	0.000	0.000	0.000
292	A	296	PHE	0	0.032	0.011	46.241	0.100	0.100	0.000	0.000	0.000	0.000
293	A	297	ALA	0	0.005	0.002	46.877	0.062	0.062	0.000	0.000	0.000	0.000
294	A	298	ALA	0	-0.001	0.004	48.686	0.067	0.067	0.000	0.000	0.000	0.000
295	A	299	THR	0	-0.077	-0.038	51.085	0.112	0.112	0.000	0.000	0.000	0.000
296	A	300	LEU	0	-0.047	-0.019	47.378	0.013	0.013	0.000	0.000	0.000	0.000
297	A	301	ARG	1	0.852	0.902	49.998	6.269	6.269	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.064	0.006	48.369	-0.125	-0.125	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.809	-0.875	46.495	-6.597	-6.597	0.000	0.000	0.000	0.000
300	A	304	GLN	0	0.042	0.018	45.282	-0.067	-0.067	0.000	0.000	0.000	0.000
301	A	305	ILE	0	0.042	0.034	44.227	-0.190	-0.190	0.000	0.000	0.000	0.000
302	A	306	ASN	0	0.003	0.006	42.138	-0.250	-0.250	0.000	0.000	0.000	0.000
303	A	307	ILE	0	0.003	0.021	40.618	-0.262	-0.262	0.000	0.000	0.000	0.000
304	A	308	ILE	0	0.024	0.009	39.792	-0.231	-0.231	0.000	0.000	0.000	0.000
305	A	309	SER	0	-0.009	-0.015	39.124	-0.200	-0.200	0.000	0.000	0.000	0.000
306	A	310	THR	0	-0.047	-0.021	35.795	-0.318	-0.318	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.004	0.004	34.979	-0.321	-0.321	0.000	0.000	0.000	0.000
308	A	312	TYR	0	0.003	-0.001	34.504	-0.338	-0.338	0.000	0.000	0.000	0.000
309	A	313	THR	0	0.008	-0.004	31.953	-0.282	-0.282	0.000	0.000	0.000	0.000
310	A	314	PHE	0	-0.022	-0.010	29.107	-0.395	-0.395	0.000	0.000	0.000	0.000
311	A	315	PHE	0	-0.023	-0.019	29.478	-0.407	-0.407	0.000	0.000	0.000	0.000
312	A	316	ASN	0	0.019	0.021	29.381	-0.540	-0.540	0.000	0.000	0.000	0.000
313	A	317	VAL	0	0.039	0.019	25.967	-0.344	-0.344	0.000	0.000	0.000	0.000
314	A	318	GLU	-1	-0.779	-0.870	24.515	-12.876	-12.876	0.000	0.000	0.000	0.000
315	A	319	ARG	1	0.857	0.939	24.275	9.771	9.771	0.000	0.000	0.000	0.000
316	A	320	HIS	0	-0.055	-0.020	22.936	0.135	0.135	0.000	0.000	0.000	0.000
317	A	321	SER	0	0.006	-0.008	20.959	-0.765	-0.765	0.000	0.000	0.000	0.000
318	A	322	LEU	0	-0.057	-0.028	20.175	-0.790	-0.790	0.000	0.000	0.000	0.000
319	A	323	PHE	0	-0.031	-0.033	20.572	-0.578	-0.578	0.000	0.000	0.000	0.000
320	A	324	HIS	0	0.045	0.042	20.847	-0.455	-0.455	0.000	0.000	0.000	0.000
321	A	325	MET	0	-0.084	-0.025	15.186	-0.273	-0.273	0.000	0.000	0.000	0.000
322	A	326	GLU	-1	-0.923	-0.932	15.590	-16.504	-16.504	0.000	0.000	0.000	0.000
323	A	336	SER	0	0.046	0.021	19.090	0.035	0.035	0.000	0.000	0.000	0.000
324	A	337	ASP	-1	-0.871	-0.942	15.712	-17.616	-17.616	0.000	0.000	0.000	0.000
325	A	338	MET	0	0.049	0.027	18.533	0.326	0.326	0.000	0.000	0.000	0.000
326	A	339	ALA	0	-0.015	-0.007	21.699	0.574	0.574	0.000	0.000	0.000	0.000
327	A	340	ARG	1	0.989	0.990	18.640	15.831	15.831	0.000	0.000	0.000	0.000
328	A	341	LEU	0	-0.042	-0.007	21.816	0.474	0.474	0.000	0.000	0.000	0.000
329	A	342	MET	0	0.052	0.017	23.303	0.444	0.444	0.000	0.000	0.000	0.000
330	A	343	GLY	0	-0.003	0.022	25.791	0.488	0.488	0.000	0.000	0.000	0.000
331	A	344	LYS	1	0.781	0.849	21.797	13.402	13.402	0.000	0.000	0.000	0.000
332	A	345	ALA	0	0.030	0.013	27.024	0.332	0.332	0.000	0.000	0.000	0.000
333	A	346	THR	0	0.031	0.008	29.149	0.445	0.445	0.000	0.000	0.000	0.000
334	A	347	ARG	1	0.848	0.924	27.230	11.074	11.074	0.000	0.000	0.000	0.000
335	A	348	ALA	0	-0.003	0.002	30.522	0.292	0.292	0.000	0.000	0.000	0.000
336	A	349	TRP	0	-0.004	-0.017	31.459	0.291	0.291	0.000	0.000	0.000	0.000
337	A	350	GLY	0	0.027	0.021	35.088	0.283	0.283	0.000	0.000	0.000	0.000
338	A	351	ILE	0	0.002	-0.001	33.237	0.236	0.236	0.000	0.000	0.000	0.000
339	A	352	ILE	0	-0.008	-0.009	34.793	0.225	0.225	0.000	0.000	0.000	0.000
340	A	353	LYS	1	0.905	0.933	38.386	7.787	7.787	0.000	0.000	0.000	0.000
341	A	354	ASP	-1	-0.836	-0.912	40.332	-7.387	-7.387	0.000	0.000	0.000	0.000
342	A	355	LEU	0	-0.073	-0.031	38.449	0.184	0.184	0.000	0.000	0.000	0.000
343	A	356	TYR	0	-0.011	-0.006	41.500	0.098	0.098	0.000	0.000	0.000	0.000
344	A	357	ILE	0	-0.056	0.001	44.432	0.183	0.183	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)