FMO DATABASE

FMODB ID: MN6MZ

Calculation Name: 1UIJ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UIJ

Chain ID: B

ChEMBL ID:

UniProt ID: P25974

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	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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6251684.390701
FMO2-HF: Nuclear repulsion	6104850.92004
FMO2-HF: Total energy	-146833.470662
FMO2-MP2: Total energy	-147273.933036

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(B:4:ARG)

Summations of interaction energy for fragment #1(B:4: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.
-104.548	-92.721	21.584	-11.933	-21.479	-0.126

Interaction energy analysis for fragmet #1(B:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.910

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	B	6	ASP	-1	-0.778	-0.881	3.816	-31.007	-29.211	-0.027	-0.795	-0.974	0.000
4	B	7	GLU	-1	-0.916	-0.942	5.754	-25.587	-25.587	0.000	0.000	0.000	0.000
5	B	8	ASN	0	-0.038	-0.020	2.210	-24.383	-21.040	3.419	-2.680	-4.082	-0.033
6	B	9	ASN	0	-0.050	-0.043	2.105	-36.269	-33.927	8.063	-4.412	-5.993	-0.055
7	B	10	PRO	0	-0.035	-0.026	2.738	5.965	7.077	0.536	-0.113	-1.535	0.001
8	B	11	PHE	0	-0.029	-0.014	5.556	4.588	4.588	0.000	0.000	0.000	0.000
9	B	12	TYR	0	-0.009	-0.018	7.031	2.846	2.846	0.000	0.000	0.000	0.000
10	B	13	PHE	0	-0.055	-0.033	8.515	-1.557	-1.557	0.000	0.000	0.000	0.000
11	B	14	ARG	1	0.930	0.978	10.506	24.068	24.068	0.000	0.000	0.000	0.000
12	B	15	SER	0	0.022	-0.001	13.515	0.458	0.458	0.000	0.000	0.000	0.000
13	B	16	SER	0	-0.021	-0.024	16.841	0.117	0.117	0.000	0.000	0.000	0.000
14	B	17	ASN	0	-0.033	-0.019	12.250	0.465	0.465	0.000	0.000	0.000	0.000
15	B	18	SER	0	0.007	0.009	13.854	-1.463	-1.463	0.000	0.000	0.000	0.000
16	B	19	PHE	0	-0.046	-0.022	15.744	0.065	0.065	0.000	0.000	0.000	0.000
17	B	20	GLN	0	-0.034	-0.018	19.413	0.020	0.020	0.000	0.000	0.000	0.000
18	B	21	THR	0	-0.017	-0.005	21.941	-0.036	-0.036	0.000	0.000	0.000	0.000
19	B	22	LEU	0	-0.031	-0.004	25.342	0.058	0.058	0.000	0.000	0.000	0.000
20	B	23	PHE	0	0.023	0.005	27.945	0.413	0.413	0.000	0.000	0.000	0.000
21	B	24	GLU	-1	-0.892	-0.969	28.515	-11.324	-11.324	0.000	0.000	0.000	0.000
22	B	25	ASN	0	0.003	0.003	32.090	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	26	GLN	0	0.007	-0.010	34.452	-0.396	-0.396	0.000	0.000	0.000	0.000
24	B	27	ASN	0	-0.028	-0.024	36.532	0.031	0.031	0.000	0.000	0.000	0.000
25	B	28	GLY	0	0.011	-0.001	33.116	0.025	0.025	0.000	0.000	0.000	0.000
26	B	29	ARG	1	0.851	0.945	24.369	12.033	12.033	0.000	0.000	0.000	0.000
27	B	30	ILE	0	0.021	0.020	28.087	-0.108	-0.108	0.000	0.000	0.000	0.000
28	B	31	ARG	1	0.842	0.914	20.545	13.849	13.849	0.000	0.000	0.000	0.000
29	B	32	LEU	0	0.020	0.023	21.354	-0.116	-0.116	0.000	0.000	0.000	0.000
30	B	33	LEU	0	0.028	0.027	15.705	-0.345	-0.345	0.000	0.000	0.000	0.000
31	B	34	GLN	0	0.025	0.022	12.032	-0.221	-0.221	0.000	0.000	0.000	0.000
32	B	35	ARG	1	0.929	0.950	15.721	17.068	17.068	0.000	0.000	0.000	0.000
33	B	36	PHE	0	0.100	0.049	13.713	-1.227	-1.227	0.000	0.000	0.000	0.000
34	B	37	ASN	0	0.028	0.015	12.008	-1.688	-1.688	0.000	0.000	0.000	0.000
35	B	38	LYS	1	0.870	0.929	11.634	17.130	17.130	0.000	0.000	0.000	0.000
36	B	39	ARG	1	0.858	0.954	7.756	30.377	30.377	0.000	0.000	0.000	0.000
37	B	40	SER	0	0.034	0.001	6.484	-3.496	-3.496	0.000	0.000	0.000	0.000
38	B	41	PRO	0	0.034	-0.001	7.247	1.893	1.893	0.000	0.000	0.000	0.000
39	B	42	GLN	0	0.000	0.016	5.562	4.567	4.567	0.000	0.000	0.000	0.000
40	B	43	LEU	0	0.012	0.016	9.346	1.670	1.670	0.000	0.000	0.000	0.000
41	B	44	GLU	-1	-0.880	-0.944	12.334	-16.272	-16.272	0.000	0.000	0.000	0.000
42	B	45	ASN	0	-0.003	-0.010	14.564	1.737	1.737	0.000	0.000	0.000	0.000
43	B	46	LEU	0	0.052	0.034	14.563	0.635	0.635	0.000	0.000	0.000	0.000
44	B	47	ARG	1	0.776	0.891	17.353	15.837	15.837	0.000	0.000	0.000	0.000
45	B	48	ASP	-1	-0.867	-0.940	18.489	-13.688	-13.688	0.000	0.000	0.000	0.000
46	B	49	TYR	0	0.018	0.002	19.924	0.429	0.429	0.000	0.000	0.000	0.000
47	B	50	ARG	1	0.762	0.859	19.272	14.351	14.351	0.000	0.000	0.000	0.000
48	B	51	ILE	0	0.028	0.030	18.873	0.494	0.494	0.000	0.000	0.000	0.000
49	B	52	VAL	0	0.013	0.007	21.399	-0.287	-0.287	0.000	0.000	0.000	0.000
50	B	53	GLN	0	-0.005	0.007	22.833	0.175	0.175	0.000	0.000	0.000	0.000
51	B	54	PHE	0	0.022	-0.002	24.878	0.223	0.223	0.000	0.000	0.000	0.000
52	B	55	GLN	0	0.055	0.031	26.470	-0.195	-0.195	0.000	0.000	0.000	0.000
53	B	56	SER	0	-0.011	-0.008	30.158	0.069	0.069	0.000	0.000	0.000	0.000
54	B	57	LYS	1	0.962	0.974	33.924	8.929	8.929	0.000	0.000	0.000	0.000
55	B	58	PRO	0	-0.037	0.002	36.501	0.047	0.047	0.000	0.000	0.000	0.000
56	B	59	ASN	0	-0.027	-0.038	39.403	0.273	0.273	0.000	0.000	0.000	0.000
57	B	60	THR	0	0.020	-0.006	38.126	-0.023	-0.023	0.000	0.000	0.000	0.000
58	B	61	ILE	0	-0.027	-0.023	39.831	0.032	0.032	0.000	0.000	0.000	0.000
59	B	62	LEU	0	-0.047	0.003	33.831	-0.035	-0.035	0.000	0.000	0.000	0.000
60	B	63	LEU	0	0.001	-0.029	37.978	0.135	0.135	0.000	0.000	0.000	0.000
61	B	64	PRO	0	-0.006	-0.015	39.156	-0.201	-0.201	0.000	0.000	0.000	0.000
62	B	65	HIS	1	0.856	0.944	33.309	9.238	9.238	0.000	0.000	0.000	0.000
63	B	66	HIS	0	0.059	0.055	36.665	-0.162	-0.162	0.000	0.000	0.000	0.000
64	B	67	ALA	0	0.080	0.036	31.523	-0.102	-0.102	0.000	0.000	0.000	0.000
65	B	68	ASP	-1	-0.764	-0.854	31.033	-10.266	-10.266	0.000	0.000	0.000	0.000
66	B	69	ALA	0	-0.013	-0.033	28.466	-0.385	-0.385	0.000	0.000	0.000	0.000
67	B	70	ASP	-1	-0.760	-0.833	29.914	-9.657	-9.657	0.000	0.000	0.000	0.000
68	B	71	PHE	0	0.011	-0.007	28.266	-0.519	-0.519	0.000	0.000	0.000	0.000
69	B	72	LEU	0	0.012	0.019	26.971	0.345	0.345	0.000	0.000	0.000	0.000
70	B	73	LEU	0	-0.003	-0.007	27.870	-0.456	-0.456	0.000	0.000	0.000	0.000
71	B	74	PHE	0	0.056	0.014	26.817	0.126	0.126	0.000	0.000	0.000	0.000
72	B	75	VAL	0	-0.028	-0.009	28.480	-0.236	-0.236	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.033	-0.004	23.998	0.057	0.057	0.000	0.000	0.000	0.000
74	B	77	SER	0	0.054	0.014	28.199	0.213	0.213	0.000	0.000	0.000	0.000
75	B	78	GLY	0	0.051	0.036	31.110	-0.005	-0.005	0.000	0.000	0.000	0.000
76	B	79	ARG	1	0.837	0.897	34.500	7.489	7.489	0.000	0.000	0.000	0.000
77	B	80	ALA	0	0.030	0.005	35.580	-0.027	-0.027	0.000	0.000	0.000	0.000
78	B	81	ILE	0	-0.016	-0.004	37.677	0.145	0.145	0.000	0.000	0.000	0.000
79	B	82	LEU	0	0.013	0.019	35.758	-0.028	-0.028	0.000	0.000	0.000	0.000
80	B	83	THR	0	-0.001	-0.009	39.250	0.245	0.245	0.000	0.000	0.000	0.000
81	B	84	LEU	0	0.011	0.015	37.828	-0.114	-0.114	0.000	0.000	0.000	0.000
82	B	85	VAL	0	-0.084	-0.051	41.753	0.196	0.196	0.000	0.000	0.000	0.000
83	B	86	ASN	0	0.012	0.004	43.663	-0.312	-0.312	0.000	0.000	0.000	0.000
84	B	87	ASN	0	-0.071	-0.044	45.515	-0.039	-0.039	0.000	0.000	0.000	0.000
85	B	88	ASP	-1	-0.905	-0.962	47.893	-6.435	-6.435	0.000	0.000	0.000	0.000
86	B	89	ASP	-1	-0.888	-0.920	48.114	-6.584	-6.584	0.000	0.000	0.000	0.000
87	B	90	ARG	1	0.891	0.928	46.277	6.446	6.446	0.000	0.000	0.000	0.000
88	B	91	ASP	-1	-0.838	-0.884	44.211	-6.869	-6.869	0.000	0.000	0.000	0.000
89	B	92	SER	0	-0.085	-0.065	43.485	-0.112	-0.112	0.000	0.000	0.000	0.000
90	B	93	TYR	0	0.049	0.020	39.933	0.023	0.023	0.000	0.000	0.000	0.000
91	B	94	ASN	0	-0.059	-0.026	40.728	-0.173	-0.173	0.000	0.000	0.000	0.000
92	B	95	LEU	0	-0.011	-0.004	34.757	-0.015	-0.015	0.000	0.000	0.000	0.000
93	B	96	HIS	0	-0.024	-0.035	36.466	0.194	0.194	0.000	0.000	0.000	0.000
94	B	97	PRO	0	0.039	0.009	31.988	-0.156	-0.156	0.000	0.000	0.000	0.000
95	B	98	GLY	0	-0.007	0.009	30.386	0.168	0.168	0.000	0.000	0.000	0.000
96	B	99	ASP	-1	-0.791	-0.863	31.456	-8.536	-8.536	0.000	0.000	0.000	0.000
97	B	100	ALA	0	-0.005	-0.006	30.371	-0.312	-0.312	0.000	0.000	0.000	0.000
98	B	101	GLN	0	-0.012	-0.033	32.014	0.312	0.312	0.000	0.000	0.000	0.000
99	B	102	ARG	1	0.800	0.878	32.497	9.195	9.195	0.000	0.000	0.000	0.000
100	B	103	ILE	0	-0.032	-0.013	33.111	0.312	0.312	0.000	0.000	0.000	0.000
101	B	104	PRO	0	0.037	0.024	33.969	-0.278	-0.278	0.000	0.000	0.000	0.000
102	B	105	ALA	0	0.017	0.013	33.023	0.049	0.049	0.000	0.000	0.000	0.000
103	B	106	GLY	0	-0.039	-0.016	34.637	0.240	0.240	0.000	0.000	0.000	0.000
104	B	107	THR	0	-0.008	-0.002	36.993	0.330	0.330	0.000	0.000	0.000	0.000
105	B	108	THR	0	-0.039	-0.025	38.183	-0.241	-0.241	0.000	0.000	0.000	0.000
106	B	109	TYR	0	-0.002	0.009	33.092	0.099	0.099	0.000	0.000	0.000	0.000
107	B	110	TYR	0	0.011	-0.001	39.175	0.029	0.029	0.000	0.000	0.000	0.000
108	B	111	LEU	0	-0.022	-0.004	34.008	0.053	0.053	0.000	0.000	0.000	0.000
109	B	112	VAL	0	0.026	0.011	38.312	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	113	ASN	0	0.014	0.028	36.343	0.046	0.046	0.000	0.000	0.000	0.000
111	B	114	PRO	0	-0.068	-0.053	38.796	0.168	0.168	0.000	0.000	0.000	0.000
112	B	115	HIS	0	-0.017	0.005	37.460	0.352	0.352	0.000	0.000	0.000	0.000
113	B	116	ASP	-1	-0.786	-0.884	41.232	-6.883	-6.883	0.000	0.000	0.000	0.000
114	B	117	HIS	0	-0.013	-0.027	40.373	-0.078	-0.078	0.000	0.000	0.000	0.000
115	B	118	GLN	0	-0.025	0.010	35.020	-0.286	-0.286	0.000	0.000	0.000	0.000
116	B	119	ASN	0	0.039	0.004	32.496	0.283	0.283	0.000	0.000	0.000	0.000
117	B	120	LEU	0	-0.028	0.000	32.738	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	121	LYS	1	0.826	0.897	23.965	11.893	11.893	0.000	0.000	0.000	0.000
119	B	122	MET	0	-0.029	-0.012	28.312	0.194	0.194	0.000	0.000	0.000	0.000
120	B	123	ILE	0	0.010	0.011	22.199	-0.347	-0.347	0.000	0.000	0.000	0.000
121	B	124	TRP	0	-0.009	-0.017	25.441	0.305	0.305	0.000	0.000	0.000	0.000
122	B	125	LEU	0	-0.037	-0.007	21.781	-0.545	-0.545	0.000	0.000	0.000	0.000
123	B	126	ALA	0	0.011	0.004	24.358	0.543	0.543	0.000	0.000	0.000	0.000
124	B	127	ILE	0	0.027	0.005	24.421	-0.702	-0.702	0.000	0.000	0.000	0.000
125	B	128	PRO	0	-0.099	-0.056	24.587	0.448	0.448	0.000	0.000	0.000	0.000
126	B	129	VAL	0	0.042	0.021	27.426	-0.157	-0.157	0.000	0.000	0.000	0.000
127	B	130	ASN	0	-0.069	-0.038	30.102	0.193	0.193	0.000	0.000	0.000	0.000
128	B	131	LYS	1	0.772	0.878	25.699	10.708	10.708	0.000	0.000	0.000	0.000
129	B	132	PRO	0	0.038	0.029	22.252	-0.127	-0.127	0.000	0.000	0.000	0.000
130	B	133	GLY	0	0.069	0.042	21.168	-0.449	-0.449	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.848	0.907	22.041	12.355	12.355	0.000	0.000	0.000	0.000
132	B	135	TYR	0	0.012	0.011	24.470	-0.067	-0.067	0.000	0.000	0.000	0.000
133	B	136	ASP	-1	-0.864	-0.918	27.908	-10.752	-10.752	0.000	0.000	0.000	0.000
134	B	137	ASP	-1	-0.864	-0.941	30.675	-10.105	-10.105	0.000	0.000	0.000	0.000
135	B	138	PHE	0	-0.028	-0.014	33.069	0.151	0.151	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.015	-0.020	33.809	0.109	0.109	0.000	0.000	0.000	0.000
137	B	140	LEU	0	0.035	0.015	38.724	0.111	0.111	0.000	0.000	0.000	0.000
138	B	141	SER	0	-0.011	0.017	41.515	0.133	0.133	0.000	0.000	0.000	0.000
139	B	142	SER	0	0.078	0.040	42.405	-0.180	-0.180	0.000	0.000	0.000	0.000
140	B	143	THR	0	-0.113	-0.035	40.690	0.055	0.055	0.000	0.000	0.000	0.000
141	B	144	GLN	0	0.036	0.010	42.047	-0.047	-0.047	0.000	0.000	0.000	0.000
142	B	145	ALA	0	-0.058	-0.025	36.500	-0.063	-0.063	0.000	0.000	0.000	0.000
143	B	146	GLN	0	-0.030	-0.024	36.822	-0.260	-0.260	0.000	0.000	0.000	0.000
144	B	147	GLN	0	0.016	0.015	38.880	0.290	0.290	0.000	0.000	0.000	0.000
145	B	148	SER	0	0.047	0.032	40.385	-0.142	-0.142	0.000	0.000	0.000	0.000
146	B	149	TYR	0	-0.008	-0.016	39.529	0.022	0.022	0.000	0.000	0.000	0.000
147	B	150	LEU	0	0.021	-0.003	41.440	0.063	0.063	0.000	0.000	0.000	0.000
148	B	151	GLN	0	-0.049	-0.031	44.146	0.060	0.060	0.000	0.000	0.000	0.000
149	B	152	GLY	0	-0.004	0.006	43.096	-0.018	-0.018	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.051	-0.017	43.815	0.026	0.026	0.000	0.000	0.000	0.000
151	B	154	SER	0	0.025	0.000	47.256	0.082	0.082	0.000	0.000	0.000	0.000
152	B	155	HIS	1	0.922	0.951	49.972	6.171	6.171	0.000	0.000	0.000	0.000
153	B	156	ASN	0	0.113	0.066	53.056	0.102	0.102	0.000	0.000	0.000	0.000
154	B	157	ILE	0	-0.010	0.007	50.027	0.077	0.077	0.000	0.000	0.000	0.000
155	B	158	LEU	0	0.002	0.020	48.814	0.056	0.056	0.000	0.000	0.000	0.000
156	B	159	GLU	-1	-0.834	-0.925	52.623	-5.584	-5.584	0.000	0.000	0.000	0.000
157	B	160	THR	0	-0.046	-0.032	56.127	0.102	0.102	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.089	-0.057	52.913	0.021	0.021	0.000	0.000	0.000	0.000
159	B	162	PHE	0	-0.049	-0.030	50.122	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	163	HIS	0	-0.053	-0.011	55.901	0.048	0.048	0.000	0.000	0.000	0.000
161	B	164	SER	0	0.001	-0.005	57.967	0.077	0.077	0.000	0.000	0.000	0.000
162	B	165	GLU	-1	-0.883	-0.923	59.040	-5.199	-5.199	0.000	0.000	0.000	0.000
163	B	166	PHE	0	0.003	-0.029	51.041	-0.106	-0.106	0.000	0.000	0.000	0.000
164	B	167	GLU	-1	-0.861	-0.924	55.535	-5.572	-5.572	0.000	0.000	0.000	0.000
165	B	168	GLU	-1	-0.793	-0.882	56.948	-5.423	-5.423	0.000	0.000	0.000	0.000
166	B	169	ILE	0	-0.013	-0.005	52.121	-0.093	-0.093	0.000	0.000	0.000	0.000
167	B	170	ASN	0	-0.015	-0.020	51.376	-0.218	-0.218	0.000	0.000	0.000	0.000
168	B	171	ARG	1	0.740	0.868	52.127	5.352	5.352	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.047	-0.032	53.636	-0.042	-0.042	0.000	0.000	0.000	0.000
170	B	173	LEU	0	-0.068	-0.022	49.215	-0.097	-0.097	0.000	0.000	0.000	0.000
171	B	174	PHE	0	-0.042	-0.040	47.408	-0.158	-0.158	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.018	0.008	48.121	-0.132	-0.132	0.000	0.000	0.000	0.000
173	B	183	GLN	0	0.041	0.015	44.621	0.000	0.000	0.000	0.000	0.000	0.000
174	B	184	GLU	-1	-0.838	-0.916	41.291	-7.743	-7.743	0.000	0.000	0.000	0.000
175	B	185	GLY	0	-0.005	-0.044	38.260	-0.068	-0.068	0.000	0.000	0.000	0.000
176	B	186	VAL	0	0.021	0.034	34.989	0.178	0.178	0.000	0.000	0.000	0.000
177	B	187	ILE	0	-0.016	0.017	33.564	0.040	0.040	0.000	0.000	0.000	0.000
178	B	188	VAL	0	0.024	0.040	38.188	0.013	0.013	0.000	0.000	0.000	0.000
179	B	189	GLU	-1	-0.894	-0.958	41.483	-7.351	-7.351	0.000	0.000	0.000	0.000
180	B	190	LEU	0	-0.059	-0.043	43.191	0.151	0.151	0.000	0.000	0.000	0.000
181	B	191	SER	0	0.024	0.004	46.144	0.002	0.002	0.000	0.000	0.000	0.000
182	B	192	LYS	1	0.918	0.924	45.910	6.772	6.772	0.000	0.000	0.000	0.000
183	B	193	GLU	-1	-0.843	-0.888	48.832	-5.857	-5.857	0.000	0.000	0.000	0.000
184	B	194	GLN	0	0.047	0.024	48.911	0.018	0.018	0.000	0.000	0.000	0.000
185	B	195	ILE	0	0.049	0.063	44.292	-0.037	-0.037	0.000	0.000	0.000	0.000
186	B	196	ARG	1	0.874	0.913	47.274	5.973	5.973	0.000	0.000	0.000	0.000
187	B	197	GLN	0	-0.068	-0.036	49.572	0.036	0.036	0.000	0.000	0.000	0.000
188	B	198	LEU	0	-0.025	-0.021	45.802	0.053	0.053	0.000	0.000	0.000	0.000
189	B	199	SER	0	-0.016	0.001	45.710	-0.077	-0.077	0.000	0.000	0.000	0.000
190	B	200	ARG	1	0.836	0.922	46.859	6.005	6.005	0.000	0.000	0.000	0.000
191	B	201	ARG	1	0.952	0.970	48.918	6.347	6.347	0.000	0.000	0.000	0.000
192	B	202	ALA	0	-0.006	0.019	43.722	-0.035	-0.035	0.000	0.000	0.000	0.000
193	B	203	LYS	1	0.848	0.922	44.429	7.097	7.097	0.000	0.000	0.000	0.000
194	B	204	SER	0	0.017	0.005	41.869	-0.193	-0.193	0.000	0.000	0.000	0.000
195	B	205	SER	0	-0.007	-0.005	37.725	0.177	0.177	0.000	0.000	0.000	0.000
196	B	206	SER	0	0.012	-0.019	40.571	0.192	0.192	0.000	0.000	0.000	0.000
197	B	207	ARG	1	0.974	0.971	38.994	7.694	7.694	0.000	0.000	0.000	0.000
198	B	208	LYS	1	0.904	0.967	41.733	6.603	6.603	0.000	0.000	0.000	0.000
199	B	209	THR	0	0.036	0.030	39.086	0.159	0.159	0.000	0.000	0.000	0.000
200	B	210	ILE	0	-0.067	-0.029	36.034	-0.129	-0.129	0.000	0.000	0.000	0.000
201	B	211	SER	0	-0.026	-0.029	37.102	-0.260	-0.260	0.000	0.000	0.000	0.000
202	B	212	SER	0	0.036	0.044	39.403	0.064	0.064	0.000	0.000	0.000	0.000
203	B	213	GLU	-1	-0.866	-0.949	38.751	-7.857	-7.857	0.000	0.000	0.000	0.000
204	B	214	ASP	-1	-0.906	-0.943	39.051	-7.718	-7.718	0.000	0.000	0.000	0.000
205	B	215	GLU	-1	-0.811	-0.870	39.597	-7.256	-7.256	0.000	0.000	0.000	0.000
206	B	216	PRO	0	-0.006	0.006	36.399	-0.186	-0.186	0.000	0.000	0.000	0.000
207	B	217	PHE	0	-0.044	-0.030	31.462	0.239	0.239	0.000	0.000	0.000	0.000
208	B	218	ASN	0	-0.039	-0.034	34.050	-0.353	-0.353	0.000	0.000	0.000	0.000
209	B	219	LEU	0	-0.012	0.007	27.207	0.172	0.172	0.000	0.000	0.000	0.000
210	B	220	ARG	1	0.830	0.867	27.372	10.383	10.383	0.000	0.000	0.000	0.000
211	B	221	SER	0	-0.093	-0.019	33.114	0.279	0.279	0.000	0.000	0.000	0.000
212	B	222	ARG	1	0.897	0.917	32.134	9.429	9.429	0.000	0.000	0.000	0.000
213	B	223	ASN	0	-0.013	-0.008	34.648	-0.052	-0.052	0.000	0.000	0.000	0.000
214	B	224	PRO	0	-0.009	0.012	29.846	-0.044	-0.044	0.000	0.000	0.000	0.000
215	B	225	ILE	0	-0.019	-0.012	26.115	0.273	0.273	0.000	0.000	0.000	0.000
216	B	226	TYR	0	0.022	0.015	23.929	-0.146	-0.146	0.000	0.000	0.000	0.000
217	B	227	SER	0	-0.019	-0.042	28.793	-0.062	-0.062	0.000	0.000	0.000	0.000
218	B	228	ASN	0	-0.040	-0.015	27.624	0.157	0.157	0.000	0.000	0.000	0.000
219	B	229	ASN	0	0.008	-0.008	30.195	0.003	0.003	0.000	0.000	0.000	0.000
220	B	230	PHE	0	0.020	0.024	25.839	0.005	0.005	0.000	0.000	0.000	0.000
221	B	231	GLY	0	0.066	0.042	25.725	-0.361	-0.361	0.000	0.000	0.000	0.000
222	B	232	LYS	1	0.880	0.959	26.623	9.586	9.586	0.000	0.000	0.000	0.000
223	B	233	PHE	0	0.059	0.033	21.178	-0.364	-0.364	0.000	0.000	0.000	0.000
224	B	234	PHE	0	-0.033	-0.026	26.415	0.421	0.421	0.000	0.000	0.000	0.000
225	B	235	GLU	-1	-0.737	-0.853	24.400	-12.614	-12.614	0.000	0.000	0.000	0.000
226	B	236	ILE	0	-0.085	-0.019	28.019	0.476	0.476	0.000	0.000	0.000	0.000
227	B	237	THR	0	0.051	0.010	28.135	-0.270	-0.270	0.000	0.000	0.000	0.000
228	B	238	PRO	0	0.086	0.035	28.534	0.310	0.310	0.000	0.000	0.000	0.000
229	B	239	GLU	-1	-0.909	-0.938	31.591	-8.771	-8.771	0.000	0.000	0.000	0.000
230	B	240	LYS	1	0.876	0.937	33.601	8.448	8.448	0.000	0.000	0.000	0.000
231	B	241	ASN	0	0.006	0.004	33.388	0.080	0.080	0.000	0.000	0.000	0.000
232	B	242	PRO	0	0.004	0.010	34.367	-0.287	-0.287	0.000	0.000	0.000	0.000
233	B	243	GLN	0	0.052	0.022	34.043	-0.295	-0.295	0.000	0.000	0.000	0.000
234	B	244	LEU	0	-0.054	-0.045	29.091	-0.243	-0.243	0.000	0.000	0.000	0.000
235	B	245	ARG	1	0.856	0.915	30.523	8.508	8.508	0.000	0.000	0.000	0.000
236	B	246	ASP	-1	-0.875	-0.913	32.471	-9.152	-9.152	0.000	0.000	0.000	0.000
237	B	247	LEU	0	-0.083	-0.040	28.183	-0.208	-0.208	0.000	0.000	0.000	0.000
238	B	248	ASP	-1	-0.828	-0.899	27.175	-12.481	-12.481	0.000	0.000	0.000	0.000
239	B	249	ILE	0	-0.013	-0.026	24.359	-0.681	-0.681	0.000	0.000	0.000	0.000
240	B	250	PHE	0	-0.045	-0.014	21.093	0.407	0.407	0.000	0.000	0.000	0.000
241	B	251	LEU	0	0.002	0.010	24.699	-0.446	-0.446	0.000	0.000	0.000	0.000
242	B	252	SER	0	0.013	-0.011	22.848	0.225	0.225	0.000	0.000	0.000	0.000
243	B	253	SER	0	0.013	0.018	23.996	-0.124	-0.124	0.000	0.000	0.000	0.000
244	B	254	VAL	0	-0.028	-0.014	21.374	0.429	0.429	0.000	0.000	0.000	0.000
245	B	255	ASP	-1	-0.759	-0.839	23.706	-10.766	-10.766	0.000	0.000	0.000	0.000
246	B	256	ILE	0	-0.042	-0.033	19.628	-0.005	-0.005	0.000	0.000	0.000	0.000
247	B	257	ASN	0	-0.025	-0.003	23.813	-0.113	-0.113	0.000	0.000	0.000	0.000
248	B	258	GLU	-1	-0.891	-0.956	23.327	-11.191	-11.191	0.000	0.000	0.000	0.000
249	B	259	GLY	0	0.009	0.014	22.084	0.364	0.364	0.000	0.000	0.000	0.000
250	B	260	ALA	0	0.015	0.027	22.311	0.206	0.206	0.000	0.000	0.000	0.000
251	B	261	LEU	0	-0.011	-0.016	16.797	-0.650	-0.650	0.000	0.000	0.000	0.000
252	B	262	LEU	0	-0.066	-0.023	18.220	0.605	0.605	0.000	0.000	0.000	0.000
253	B	263	LEU	0	-0.004	-0.016	17.768	-0.784	-0.784	0.000	0.000	0.000	0.000
254	B	264	PRO	0	0.036	0.027	15.268	-0.285	-0.285	0.000	0.000	0.000	0.000
255	B	265	HIS	1	0.828	0.912	15.908	16.738	16.738	0.000	0.000	0.000	0.000
256	B	266	PHE	0	0.020	0.016	15.698	-1.078	-1.078	0.000	0.000	0.000	0.000
257	B	267	ASN	0	-0.008	0.001	17.080	1.671	1.671	0.000	0.000	0.000	0.000
258	B	268	SER	0	0.050	0.014	18.512	-0.784	-0.784	0.000	0.000	0.000	0.000
259	B	269	LYS	1	0.848	0.904	20.295	12.090	12.090	0.000	0.000	0.000	0.000
260	B	270	ALA	0	-0.006	0.015	20.523	-0.161	-0.161	0.000	0.000	0.000	0.000
261	B	271	ILE	0	-0.018	0.001	15.394	-0.994	-0.994	0.000	0.000	0.000	0.000
262	B	272	VAL	0	-0.038	-0.015	16.229	0.866	0.866	0.000	0.000	0.000	0.000
263	B	273	ILE	0	-0.017	-0.009	15.352	-1.470	-1.470	0.000	0.000	0.000	0.000
264	B	274	LEU	0	-0.010	0.001	14.680	1.160	1.160	0.000	0.000	0.000	0.000
265	B	275	VAL	0	0.002	-0.010	15.775	-0.936	-0.936	0.000	0.000	0.000	0.000
266	B	276	ILE	0	0.020	0.015	15.942	0.712	0.712	0.000	0.000	0.000	0.000
267	B	277	ASN	0	-0.094	-0.052	19.075	0.115	0.115	0.000	0.000	0.000	0.000
268	B	278	GLU	-1	-0.904	-0.957	22.822	-10.475	-10.475	0.000	0.000	0.000	0.000
269	B	279	GLY	0	0.053	0.023	22.310	-0.165	-0.165	0.000	0.000	0.000	0.000
270	B	280	ASP	-1	-0.849	-0.904	18.015	-14.297	-14.297	0.000	0.000	0.000	0.000
271	B	281	ALA	0	-0.018	-0.013	16.199	0.524	0.524	0.000	0.000	0.000	0.000
272	B	282	ASN	0	-0.034	-0.015	11.838	-0.574	-0.574	0.000	0.000	0.000	0.000
273	B	283	ILE	0	-0.033	-0.017	9.432	0.853	0.853	0.000	0.000	0.000	0.000
274	B	284	GLU	-1	-0.842	-0.901	7.927	-24.710	-24.710	0.000	0.000	0.000	0.000
275	B	285	LEU	0	-0.038	-0.011	6.802	1.962	1.962	0.000	0.000	0.000	0.000
276	B	286	VAL	0	-0.032	-0.020	6.374	-3.085	-3.085	0.000	0.000	0.000	0.000
277	B	287	GLY	0	0.051	0.029	6.990	1.721	1.721	0.000	0.000	0.000	0.000
278	B	288	ILE	0	-0.035	-0.036	8.136	0.591	0.591	0.000	0.000	0.000	0.000
279	B	289	LYS	1	0.951	0.994	5.709	21.568	21.568	0.000	0.000	0.000	0.000
280	B	302	LEU	0	0.007	0.003	13.637	0.074	0.074	0.000	0.000	0.000	0.000
281	B	303	GLU	-1	-0.944	-0.972	10.049	-25.231	-25.231	0.000	0.000	0.000	0.000
282	B	304	VAL	0	0.013	0.003	9.329	-1.779	-1.779	0.000	0.000	0.000	0.000
283	B	305	GLN	0	0.009	0.043	3.726	-11.589	-11.173	0.001	-0.075	-0.343	0.000
284	B	306	ARG	1	0.961	0.960	3.938	30.743	31.133	0.000	-0.115	-0.275	0.000
285	B	307	TYR	0	-0.068	-0.069	2.258	-18.692	-16.186	9.557	-4.164	-7.899	-0.038
286	B	308	ARG	1	0.810	0.894	3.183	30.706	30.628	0.035	0.421	-0.378	-0.001
287	B	309	ALA	0	0.029	0.013	5.787	-3.817	-3.817	0.000	0.000	0.000	0.000
288	B	310	GLU	-1	-0.853	-0.888	8.519	-16.713	-16.713	0.000	0.000	0.000	0.000
289	B	311	LEU	0	-0.100	-0.060	10.765	-0.625	-0.625	0.000	0.000	0.000	0.000
290	B	312	SER	0	0.057	0.005	14.134	0.705	0.705	0.000	0.000	0.000	0.000
291	B	313	GLU	-1	-0.811	-0.891	17.558	-12.405	-12.405	0.000	0.000	0.000	0.000
292	B	314	ASP	-1	-0.839	-0.925	19.389	-13.443	-13.443	0.000	0.000	0.000	0.000
293	B	315	ASP	-1	-0.781	-0.848	14.033	-19.385	-19.385	0.000	0.000	0.000	0.000
294	B	316	VAL	0	-0.042	-0.035	14.317	0.631	0.631	0.000	0.000	0.000	0.000
295	B	317	PHE	0	0.003	-0.009	7.359	-2.150	-2.150	0.000	0.000	0.000	0.000
296	B	318	VAL	0	-0.018	-0.008	10.843	1.542	1.542	0.000	0.000	0.000	0.000
297	B	319	ILE	0	-0.017	-0.001	10.647	-2.310	-2.310	0.000	0.000	0.000	0.000
298	B	320	PRO	0	-0.016	-0.010	10.127	1.787	1.787	0.000	0.000	0.000	0.000
299	B	321	ALA	0	0.036	0.016	13.307	0.365	0.365	0.000	0.000	0.000	0.000
300	B	322	ALA	0	-0.034	-0.018	15.278	-0.738	-0.738	0.000	0.000	0.000	0.000
301	B	323	TYR	0	-0.063	-0.036	8.199	0.111	0.111	0.000	0.000	0.000	0.000
302	B	324	PRO	0	-0.034	-0.020	12.058	0.682	0.682	0.000	0.000	0.000	0.000
303	B	325	PHE	0	0.018	-0.010	11.133	-1.643	-1.643	0.000	0.000	0.000	0.000
304	B	326	VAL	0	-0.014	-0.003	12.136	1.427	1.427	0.000	0.000	0.000	0.000
305	B	327	VAL	0	-0.011	-0.002	12.955	-1.119	-1.119	0.000	0.000	0.000	0.000
306	B	328	ASN	0	0.026	0.010	14.954	1.537	1.537	0.000	0.000	0.000	0.000
307	B	329	ALA	0	0.035	0.036	16.653	-0.612	-0.612	0.000	0.000	0.000	0.000
308	B	330	THR	0	0.018	-0.006	16.887	0.272	0.272	0.000	0.000	0.000	0.000
309	B	331	SER	0	0.013	-0.007	19.733	0.433	0.433	0.000	0.000	0.000	0.000
310	B	332	ASN	0	-0.036	-0.021	22.578	-0.336	-0.336	0.000	0.000	0.000	0.000
311	B	333	LEU	0	-0.007	0.021	18.522	-0.177	-0.177	0.000	0.000	0.000	0.000
312	B	334	ASN	0	-0.002	-0.021	22.619	0.260	0.260	0.000	0.000	0.000	0.000
313	B	335	PHE	0	0.006	0.010	18.676	-0.379	-0.379	0.000	0.000	0.000	0.000
314	B	336	LEU	0	-0.003	-0.003	20.887	0.565	0.565	0.000	0.000	0.000	0.000
315	B	337	ALA	0	-0.022	-0.012	19.494	-0.840	-0.840	0.000	0.000	0.000	0.000
316	B	338	PHE	0	0.016	0.005	20.134	0.741	0.741	0.000	0.000	0.000	0.000
317	B	339	GLY	0	0.010	0.006	20.044	-0.926	-0.926	0.000	0.000	0.000	0.000
318	B	340	ILE	0	0.023	-0.006	19.937	0.691	0.691	0.000	0.000	0.000	0.000
319	B	341	ASN	0	0.029	0.014	21.742	0.128	0.128	0.000	0.000	0.000	0.000
320	B	342	ALA	0	-0.037	0.005	23.934	-0.087	-0.087	0.000	0.000	0.000	0.000
321	B	343	GLU	-1	-0.865	-0.944	25.328	-10.070	-10.070	0.000	0.000	0.000	0.000
322	B	344	ASN	0	-0.003	-0.005	27.626	-0.213	-0.213	0.000	0.000	0.000	0.000
323	B	345	ASN	0	0.018	0.010	21.873	-0.613	-0.613	0.000	0.000	0.000	0.000
324	B	346	GLN	0	-0.034	-0.013	23.977	0.689	0.689	0.000	0.000	0.000	0.000
325	B	347	ARG	1	0.753	0.849	20.960	12.251	12.251	0.000	0.000	0.000	0.000
326	B	348	ASN	0	0.011	0.012	21.007	0.645	0.645	0.000	0.000	0.000	0.000
327	B	349	PHE	0	0.040	0.009	20.176	-0.857	-0.857	0.000	0.000	0.000	0.000
328	B	350	LEU	0	-0.005	-0.014	16.727	0.260	0.260	0.000	0.000	0.000	0.000
329	B	351	ALA	0	-0.004	0.003	20.851	0.204	0.204	0.000	0.000	0.000	0.000
330	B	352	GLY	0	0.045	0.022	22.812	-0.047	-0.047	0.000	0.000	0.000	0.000
331	B	353	GLU	-1	-0.793	-0.873	25.918	-9.041	-9.041	0.000	0.000	0.000	0.000
332	B	354	LYS	1	0.893	0.939	28.791	9.093	9.093	0.000	0.000	0.000	0.000
333	B	355	ASP	-1	-0.801	-0.878	26.011	-10.805	-10.805	0.000	0.000	0.000	0.000
334	B	356	ASN	0	-0.018	0.003	24.488	-0.713	-0.713	0.000	0.000	0.000	0.000
335	B	357	VAL	0	0.026	-0.006	22.141	0.317	0.317	0.000	0.000	0.000	0.000
336	B	358	VAL	0	0.028	0.018	22.118	0.234	0.234	0.000	0.000	0.000	0.000
337	B	359	ARG	1	0.802	0.882	24.937	10.062	10.062	0.000	0.000	0.000	0.000
338	B	360	GLN	0	-0.055	-0.015	27.934	0.543	0.543	0.000	0.000	0.000	0.000
339	B	361	ILE	0	-0.063	-0.011	24.682	0.145	0.145	0.000	0.000	0.000	0.000
340	B	362	GLU	-1	-0.905	-0.948	29.356	-8.815	-8.815	0.000	0.000	0.000	0.000
341	B	363	ARG	1	0.858	0.902	31.781	8.137	8.137	0.000	0.000	0.000	0.000
342	B	364	GLN	0	0.043	0.010	32.769	-0.281	-0.281	0.000	0.000	0.000	0.000
343	B	365	VAL	0	0.037	0.016	28.374	-0.105	-0.105	0.000	0.000	0.000	0.000
344	B	366	GLN	0	-0.043	-0.020	28.092	-0.170	-0.170	0.000	0.000	0.000	0.000
345	B	367	GLU	-1	-0.893	-0.954	28.438	-8.884	-8.884	0.000	0.000	0.000	0.000
346	B	368	LEU	0	-0.045	-0.014	29.551	-0.075	-0.075	0.000	0.000	0.000	0.000
347	B	369	ALA	0	-0.037	-0.013	24.814	-0.241	-0.241	0.000	0.000	0.000	0.000
348	B	370	PHE	0	-0.056	-0.026	21.598	-0.658	-0.658	0.000	0.000	0.000	0.000
349	B	371	PRO	0	0.004	0.006	23.601	0.258	0.258	0.000	0.000	0.000	0.000
350	B	372	GLY	0	-0.043	-0.010	26.657	0.334	0.334	0.000	0.000	0.000	0.000
351	B	373	SER	0	0.005	-0.023	28.564	0.051	0.051	0.000	0.000	0.000	0.000
352	B	374	ALA	0	0.053	0.009	30.493	-0.235	-0.235	0.000	0.000	0.000	0.000
353	B	375	GLN	0	0.035	0.015	32.113	-0.102	-0.102	0.000	0.000	0.000	0.000
354	B	376	ASP	-1	-0.834	-0.880	29.406	-9.057	-9.057	0.000	0.000	0.000	0.000
355	B	377	VAL	0	0.024	0.023	26.478	-0.190	-0.190	0.000	0.000	0.000	0.000
356	B	378	GLU	-1	-0.784	-0.877	28.259	-8.745	-8.745	0.000	0.000	0.000	0.000
357	B	379	ARG	1	0.798	0.883	30.910	8.610	8.610	0.000	0.000	0.000	0.000
358	B	380	LEU	0	-0.058	-0.039	23.738	0.006	0.006	0.000	0.000	0.000	0.000
359	B	381	LEU	0	-0.001	-0.003	24.477	-0.198	-0.198	0.000	0.000	0.000	0.000
360	B	382	LYN	0	-0.004	0.018	27.279	-0.037	-0.037	0.000	0.000	0.000	0.000
361	B	383	LYS	1	0.932	0.969	27.335	9.884	9.884	0.000	0.000	0.000	0.000
362	B	384	GLN	0	0.000	0.017	24.221	0.458	0.458	0.000	0.000	0.000	0.000
363	B	385	ARG	1	0.859	0.884	27.328	8.761	8.761	0.000	0.000	0.000	0.000
364	B	386	GLU	-1	-0.875	-0.922	27.731	-9.626	-9.626	0.000	0.000	0.000	0.000
365	B	387	SER	0	-0.045	-0.054	26.521	-0.079	-0.079	0.000	0.000	0.000	0.000
366	B	388	TYR	0	-0.040	-0.024	23.609	0.351	0.351	0.000	0.000	0.000	0.000
367	B	389	PHE	0	-0.003	0.003	22.339	-0.575	-0.575	0.000	0.000	0.000	0.000
368	B	390	VAL	0	-0.019	-0.018	22.144	0.396	0.396	0.000	0.000	0.000	0.000
369	B	391	ASP	-1	-0.871	-0.933	23.368	-10.538	-10.538	0.000	0.000	0.000	0.000
370	B	392	ALA	0	-0.040	-0.013	19.840	0.039	0.039	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:4:ARG)