FMO DATABASE

FMODB ID: 14K5Z

Calculation Name: 1ZUP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZUP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X261

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	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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4497837.253199
FMO2-HF: Nuclear repulsion	4376407.200608
FMO2-HF: Total energy	-121430.052591
FMO2-MP2: Total energy	-121787.858987

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:HIS)

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

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.
-70.007	-68.56	10.026	-6.009	-5.462	-0.064

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.921 / q_NPA : 0.940

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	1	MET	0	0.018	0.017	1.803	-34.566	-34.051	9.973	-5.791	-4.697	-0.063
4	A	2	GLN	0	-0.017	-0.011	3.039	3.281	4.150	0.054	-0.217	-0.705	-0.001
5	A	3	VAL	0	0.039	0.020	5.173	1.727	1.790	-0.001	-0.001	-0.060	0.000
6	A	4	ARG	1	0.822	0.892	8.548	23.283	23.283	0.000	0.000	0.000	0.000
7	A	5	ILE	0	0.017	0.019	10.977	0.825	0.825	0.000	0.000	0.000	0.000
8	A	6	GLU	-1	-0.763	-0.873	14.454	-18.347	-18.347	0.000	0.000	0.000	0.000
9	A	7	ARG	1	0.899	0.934	17.464	13.200	13.200	0.000	0.000	0.000	0.000
10	A	8	ALA	0	-0.001	0.003	18.858	-0.727	-0.727	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.761	-0.895	20.889	-11.373	-11.373	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.874	0.939	23.939	10.139	10.139	0.000	0.000	0.000	0.000
13	A	11	ILE	0	0.035	0.031	23.244	0.136	0.136	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.881	-0.943	27.242	-9.834	-9.834	0.000	0.000	0.000	0.000
15	A	13	SER	0	-0.079	-0.044	30.600	0.388	0.388	0.000	0.000	0.000	0.000
16	A	14	GLU	-1	-0.862	-0.941	28.613	-11.376	-11.376	0.000	0.000	0.000	0.000
17	A	15	LEU	0	-0.119	-0.048	30.793	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-0.961	-0.965	26.475	-11.276	-11.276	0.000	0.000	0.000	0.000
19	A	17	GLU	-1	-0.912	-0.970	30.084	-9.993	-9.993	0.000	0.000	0.000	0.000
20	A	18	HIS	0	-0.058	-0.020	25.782	-0.479	-0.479	0.000	0.000	0.000	0.000
21	A	19	VAL	0	0.008	0.007	23.221	0.229	0.229	0.000	0.000	0.000	0.000
22	A	20	GLY	0	-0.027	-0.010	22.696	-0.449	-0.449	0.000	0.000	0.000	0.000
23	A	21	ASP	-1	-0.935	-0.971	18.312	-16.448	-16.448	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.053	-0.027	19.368	1.086	1.086	0.000	0.000	0.000	0.000
25	A	23	THR	0	-0.003	0.003	21.045	-0.278	-0.278	0.000	0.000	0.000	0.000
26	A	24	PHE	0	-0.044	-0.028	18.769	-0.160	-0.160	0.000	0.000	0.000	0.000
27	A	25	VAL	0	-0.025	-0.003	23.768	0.282	0.282	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.921	-0.969	24.830	-12.749	-12.749	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.916	-0.959	25.892	-11.209	-11.209	0.000	0.000	0.000	0.000
30	A	28	SER	0	-0.082	-0.082	26.531	0.166	0.166	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.874	0.936	29.041	9.471	9.471	0.000	0.000	0.000	0.000
32	A	30	PHE	0	0.039	0.008	27.628	0.224	0.224	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.025	0.001	33.101	0.129	0.129	0.000	0.000	0.000	0.000
34	A	32	GLU	-1	-0.852	-0.928	31.867	-9.776	-9.776	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.871	-0.934	35.623	-8.027	-8.027	0.000	0.000	0.000	0.000
36	A	34	ASP	-1	-0.774	-0.863	36.343	-8.287	-8.287	0.000	0.000	0.000	0.000
37	A	35	GLU	-1	-0.930	-0.977	36.259	-8.513	-8.513	0.000	0.000	0.000	0.000
38	A	36	GLN	0	-0.065	-0.014	34.501	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.880	0.948	37.179	7.783	7.783	0.000	0.000	0.000	0.000
40	A	38	GLU	-1	-0.911	-0.964	40.282	-7.872	-7.872	0.000	0.000	0.000	0.000
41	A	39	GLY	0	0.046	0.030	41.564	0.116	0.116	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-1.008	-1.011	42.968	-6.437	-6.437	0.000	0.000	0.000	0.000
43	A	41	ILE	0	-0.090	-0.049	42.684	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	42	LEU	0	0.008	0.006	43.514	0.136	0.136	0.000	0.000	0.000	0.000
45	A	43	ASP	-1	-0.830	-0.933	46.840	-6.258	-6.258	0.000	0.000	0.000	0.000
46	A	44	GLN	0	-0.064	-0.046	49.332	0.041	0.041	0.000	0.000	0.000	0.000
47	A	45	ILE	0	-0.040	-0.015	43.085	-0.102	-0.102	0.000	0.000	0.000	0.000
48	A	46	ILE	0	-0.011	0.013	47.124	0.047	0.047	0.000	0.000	0.000	0.000
49	A	47	PHE	0	0.000	-0.008	40.710	-0.139	-0.139	0.000	0.000	0.000	0.000
50	A	48	VAL	0	0.000	-0.008	44.105	0.143	0.143	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.788	-0.908	40.197	-8.082	-8.082	0.000	0.000	0.000	0.000
52	A	50	GLY	0	0.016	0.000	42.143	0.260	0.260	0.000	0.000	0.000	0.000
53	A	51	LYS	1	0.939	0.991	39.205	7.748	7.748	0.000	0.000	0.000	0.000
54	A	52	ARG	1	0.943	0.975	37.236	8.313	8.313	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.864	0.932	42.057	6.810	6.810	0.000	0.000	0.000	0.000
56	A	54	SER	0	0.008	-0.001	41.486	0.080	0.080	0.000	0.000	0.000	0.000
57	A	55	PHE	0	-0.073	-0.049	43.565	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	56	VAL	0	0.030	0.019	45.259	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.924	0.970	39.237	7.900	7.900	0.000	0.000	0.000	0.000
60	A	58	ILE	0	0.000	0.001	44.964	0.020	0.020	0.000	0.000	0.000	0.000
61	A	59	THR	0	-0.009	-0.012	45.470	-0.196	-0.196	0.000	0.000	0.000	0.000
62	A	60	THR	0	0.004	0.018	47.692	0.066	0.066	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.879	-0.956	50.218	-5.995	-5.995	0.000	0.000	0.000	0.000
64	A	62	GLU	-1	-0.930	-0.953	50.900	-6.134	-6.134	0.000	0.000	0.000	0.000
65	A	63	GLY	0	-0.036	-0.022	47.604	-0.104	-0.104	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.037	-0.004	45.880	-0.233	-0.233	0.000	0.000	0.000	0.000
67	A	65	THR	0	-0.020	-0.019	41.742	0.006	0.006	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.053	0.014	44.875	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	67	ILE	0	-0.091	-0.045	41.177	-0.107	-0.107	0.000	0.000	0.000	0.000
70	A	68	PHE	0	0.076	0.054	45.467	0.022	0.022	0.000	0.000	0.000	0.000
71	A	69	ALA	0	-0.027	-0.029	44.914	-0.161	-0.161	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.682	-0.807	46.524	-6.197	-6.197	0.000	0.000	0.000	0.000
73	A	71	LEU	0	-0.004	-0.006	44.361	-0.218	-0.218	0.000	0.000	0.000	0.000
74	A	72	CYS	0	-0.057	-0.020	46.338	0.179	0.179	0.000	0.000	0.000	0.000
75	A	73	VAL	0	0.025	0.006	45.960	-0.184	-0.184	0.000	0.000	0.000	0.000
76	A	74	GLY	0	0.012	0.005	47.198	0.184	0.184	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.047	0.017	47.136	-0.153	-0.153	0.000	0.000	0.000	0.000
78	A	76	VAL	0	-0.020	-0.001	45.428	0.125	0.125	0.000	0.000	0.000	0.000
79	A	77	ILE	0	0.004	0.004	48.031	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	78	TRP	0	-0.053	-0.028	45.519	0.000	0.000	0.000	0.000	0.000	0.000
81	A	79	ASP	-1	-0.828	-0.922	47.998	-6.006	-6.006	0.000	0.000	0.000	0.000
82	A	80	ARG	1	0.908	0.954	47.729	6.474	6.474	0.000	0.000	0.000	0.000
83	A	81	GLU	-1	-0.990	-0.980	49.253	-5.890	-5.890	0.000	0.000	0.000	0.000
84	A	82	GLY	0	0.004	-0.008	51.723	0.110	0.110	0.000	0.000	0.000	0.000
85	A	83	GLY	0	-0.039	-0.003	48.268	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	84	THR	0	-0.002	-0.025	45.516	0.070	0.070	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.930	0.977	48.618	6.087	6.087	0.000	0.000	0.000	0.000
88	A	86	THR	0	0.020	0.003	49.398	-0.077	-0.077	0.000	0.000	0.000	0.000
89	A	87	LEU	0	-0.089	-0.033	51.299	0.147	0.147	0.000	0.000	0.000	0.000
90	A	88	PHE	0	0.008	-0.011	48.871	0.013	0.013	0.000	0.000	0.000	0.000
91	A	89	SER	0	-0.011	0.008	54.570	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	90	PRO	0	-0.017	-0.014	55.895	0.007	0.007	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.881	-0.931	57.536	-5.306	-5.306	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.895	0.949	58.821	5.263	5.263	0.000	0.000	0.000	0.000
95	A	93	PRO	0	0.025	0.023	55.597	-0.087	-0.087	0.000	0.000	0.000	0.000
96	A	94	PRO	0	0.016	0.024	51.029	0.046	0.046	0.000	0.000	0.000	0.000
97	A	95	VAL	0	0.025	0.010	51.433	0.060	0.060	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.846	0.918	51.034	5.950	5.950	0.000	0.000	0.000	0.000
99	A	97	GLU	-1	-0.827	-0.852	50.774	-5.914	-5.914	0.000	0.000	0.000	0.000
100	A	98	ARG	1	0.847	0.920	50.222	5.807	5.807	0.000	0.000	0.000	0.000
101	A	99	VAL	0	-0.026	-0.004	47.066	0.088	0.088	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.016	0.004	48.803	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	101	GLY	0	-0.003	0.004	45.705	0.040	0.040	0.000	0.000	0.000	0.000
104	A	102	PHE	0	0.051	0.019	46.061	-0.068	-0.068	0.000	0.000	0.000	0.000
105	A	103	SER	0	0.019	0.037	43.579	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	104	GLN	0	-0.053	-0.067	43.622	0.152	0.152	0.000	0.000	0.000	0.000
107	A	105	SER	0	-0.036	-0.027	46.201	0.076	0.076	0.000	0.000	0.000	0.000
108	A	106	PHE	0	0.003	0.023	48.180	0.068	0.068	0.000	0.000	0.000	0.000
109	A	107	GLN	0	0.006	-0.009	50.466	0.010	0.010	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.882	-0.912	53.826	-5.712	-5.712	0.000	0.000	0.000	0.000
111	A	109	GLU	-1	-0.981	-1.011	54.206	-5.677	-5.677	0.000	0.000	0.000	0.000
112	A	110	GLY	0	-0.001	0.008	55.891	0.101	0.101	0.000	0.000	0.000	0.000
113	A	111	TYR	0	-0.056	-0.052	56.028	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	112	GLU	-1	-0.851	-0.920	54.575	-5.858	-5.858	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.932	-0.967	56.828	-5.262	-5.262	0.000	0.000	0.000	0.000
116	A	114	VAL	0	0.056	0.033	54.777	0.004	0.004	0.000	0.000	0.000	0.000
117	A	115	GLY	0	0.009	-0.001	57.840	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.023	-0.015	59.808	0.018	0.018	0.000	0.000	0.000	0.000
119	A	117	ILE	0	-0.087	-0.037	55.204	0.007	0.007	0.000	0.000	0.000	0.000
120	A	118	LEU	0	0.012	0.004	57.599	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	119	PHE	0	-0.038	-0.025	51.239	-0.098	-0.098	0.000	0.000	0.000	0.000
122	A	120	LYS	1	0.925	0.976	52.536	6.051	6.051	0.000	0.000	0.000	0.000
123	A	121	VAL	0	0.035	0.020	51.261	-0.157	-0.157	0.000	0.000	0.000	0.000
124	A	122	VAL	0	-0.063	-0.025	46.833	0.032	0.032	0.000	0.000	0.000	0.000
125	A	123	LYS	1	0.882	0.930	47.026	6.279	6.279	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.876	-0.930	45.788	-6.557	-6.557	0.000	0.000	0.000	0.000
127	A	125	GLY	0	0.003	0.017	42.307	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	126	LYS	1	0.945	0.950	36.776	8.487	8.487	0.000	0.000	0.000	0.000
129	A	127	ASP	-1	-0.841	-0.918	37.265	-8.337	-8.337	0.000	0.000	0.000	0.000
130	A	128	ALA	0	0.041	0.020	40.771	0.058	0.058	0.000	0.000	0.000	0.000
131	A	129	MET	0	-0.018	-0.017	38.070	0.169	0.169	0.000	0.000	0.000	0.000
132	A	130	GLN	0	0.066	0.054	36.994	0.244	0.244	0.000	0.000	0.000	0.000
133	A	131	SER	0	-0.030	-0.058	39.828	0.055	0.055	0.000	0.000	0.000	0.000
134	A	132	ILE	0	-0.012	0.001	42.408	0.143	0.143	0.000	0.000	0.000	0.000
135	A	133	ASP	-1	-0.912	-0.954	37.756	-8.176	-8.176	0.000	0.000	0.000	0.000
136	A	134	LEU	0	-0.049	-0.033	41.139	0.040	0.040	0.000	0.000	0.000	0.000
137	A	135	TYR	0	-0.029	-0.075	43.105	0.161	0.161	0.000	0.000	0.000	0.000
138	A	136	MET	0	0.022	0.047	40.550	0.164	0.164	0.000	0.000	0.000	0.000
139	A	137	ARG	1	0.892	0.961	40.686	7.438	7.438	0.000	0.000	0.000	0.000
140	A	138	SER	0	-0.074	-0.072	43.777	0.124	0.124	0.000	0.000	0.000	0.000
141	A	139	LEU	0	0.011	-0.001	47.287	0.114	0.114	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.883	-0.954	42.307	-7.452	-7.452	0.000	0.000	0.000	0.000
143	A	141	ILE	0	-0.055	-0.033	44.748	0.056	0.056	0.000	0.000	0.000	0.000
144	A	142	GLU	-1	-0.934	-0.968	47.783	-5.789	-5.789	0.000	0.000	0.000	0.000
145	A	143	GLU	-1	-0.882	-0.934	48.659	-6.067	-6.067	0.000	0.000	0.000	0.000
146	A	144	VAL	0	-0.004	-0.015	46.208	0.049	0.049	0.000	0.000	0.000	0.000
147	A	145	ARG	1	0.931	0.956	49.455	6.233	6.233	0.000	0.000	0.000	0.000
148	A	146	LYS	1	0.905	0.966	52.681	5.946	5.946	0.000	0.000	0.000	0.000
149	A	147	HIS	0	0.021	0.015	50.835	0.165	0.165	0.000	0.000	0.000	0.000
150	A	148	MET	0	-0.033	-0.006	50.325	-0.073	-0.073	0.000	0.000	0.000	0.000
151	A	149	ASP	-1	-0.911	-0.950	53.475	-5.557	-5.557	0.000	0.000	0.000	0.000
152	A	150	LYS	1	0.810	0.882	54.382	5.871	5.871	0.000	0.000	0.000	0.000
153	A	151	ASN	0	-0.028	-0.001	54.179	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	152	ILE	0	0.018	0.014	49.815	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	153	LEU	0	-0.002	0.007	43.709	-0.049	-0.049	0.000	0.000	0.000	0.000
156	A	154	ILE	0	-0.011	-0.006	45.950	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.038	-0.019	40.231	-0.120	-0.120	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.839	0.907	40.170	7.845	7.845	0.000	0.000	0.000	0.000
159	A	157	ASP	-1	-0.810	-0.898	37.660	-8.696	-8.696	0.000	0.000	0.000	0.000
160	A	158	GLY	0	0.030	0.017	36.101	0.106	0.106	0.000	0.000	0.000	0.000
161	A	159	PRO	0	-0.066	-0.053	35.162	0.055	0.055	0.000	0.000	0.000	0.000
162	A	160	ALA	0	0.015	0.019	37.251	0.236	0.236	0.000	0.000	0.000	0.000
163	A	161	ALA	0	0.014	0.002	39.901	-0.067	-0.067	0.000	0.000	0.000	0.000
164	A	162	ARG	1	0.962	0.982	40.808	7.512	7.512	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.875	-0.949	44.363	-6.902	-6.902	0.000	0.000	0.000	0.000
166	A	164	LEU	0	-0.064	-0.044	46.341	0.174	0.174	0.000	0.000	0.000	0.000
167	A	165	PRO	0	-0.066	-0.035	46.135	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	166	PHE	0	0.015	0.012	44.826	0.095	0.095	0.000	0.000	0.000	0.000
169	A	167	GLU	-1	-0.903	-0.953	46.833	-5.925	-5.925	0.000	0.000	0.000	0.000
170	A	168	GLU	-1	-0.954	-0.994	49.324	-6.032	-6.032	0.000	0.000	0.000	0.000
171	A	169	ASN	0	-0.021	-0.012	49.469	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	170	VAL	0	0.028	0.027	49.430	-0.077	-0.077	0.000	0.000	0.000	0.000
173	A	171	GLY	0	0.000	0.019	45.834	-0.140	-0.140	0.000	0.000	0.000	0.000
174	A	172	PRO	0	0.035	0.008	44.590	0.123	0.123	0.000	0.000	0.000	0.000
175	A	173	ILE	0	-0.062	-0.043	39.376	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	174	GLY	0	0.017	0.032	38.809	0.043	0.043	0.000	0.000	0.000	0.000
177	A	175	LEU	0	0.023	0.004	34.623	-0.162	-0.162	0.000	0.000	0.000	0.000
178	A	176	VAL	0	-0.041	-0.011	30.796	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	177	LYS	1	0.908	0.923	30.654	8.741	8.741	0.000	0.000	0.000	0.000
180	A	178	ASN	0	-0.013	-0.004	28.281	-0.572	-0.572	0.000	0.000	0.000	0.000
181	A	179	ILE	0	-0.014	-0.016	24.393	0.139	0.139	0.000	0.000	0.000	0.000
182	A	180	GLY	0	0.039	0.021	24.407	-0.314	-0.314	0.000	0.000	0.000	0.000
183	A	181	VAL	0	0.045	0.023	24.592	-0.418	-0.418	0.000	0.000	0.000	0.000
184	A	182	THR	0	-0.028	-0.020	22.892	0.409	0.409	0.000	0.000	0.000	0.000
185	A	183	GLU	-1	-0.852	-0.903	26.326	-9.362	-9.362	0.000	0.000	0.000	0.000
186	A	184	LEU	0	0.013	0.013	25.184	0.221	0.221	0.000	0.000	0.000	0.000
187	A	185	SER	0	0.092	0.061	23.283	-0.530	-0.530	0.000	0.000	0.000	0.000
188	A	186	LYS	1	0.948	0.967	14.228	19.060	19.060	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.942	-0.973	17.807	-16.955	-16.955	0.000	0.000	0.000	0.000
190	A	188	ASP	-1	-0.769	-0.852	19.969	-12.133	-12.133	0.000	0.000	0.000	0.000
191	A	189	PHE	0	-0.017	-0.009	20.047	-0.076	-0.076	0.000	0.000	0.000	0.000
192	A	190	LYS	1	0.920	0.940	13.250	20.118	20.118	0.000	0.000	0.000	0.000
193	A	191	LYS	1	0.959	0.981	19.242	12.800	12.800	0.000	0.000	0.000	0.000
194	A	192	LEU	0	0.029	0.023	21.741	0.278	0.278	0.000	0.000	0.000	0.000
195	A	193	ARG	1	0.827	0.944	17.069	17.274	17.274	0.000	0.000	0.000	0.000
196	A	194	PHE	0	-0.017	-0.013	17.304	-0.397	-0.397	0.000	0.000	0.000	0.000
197	A	195	LEU	0	-0.014	0.021	22.985	0.372	0.372	0.000	0.000	0.000	0.000
198	A	196	LYS	1	0.821	0.878	24.314	12.288	12.288	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.949	0.972	28.595	9.570	9.570	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.021	0.008	31.203	0.182	0.182	0.000	0.000	0.000	0.000
201	A	199	LYS	1	0.847	0.939	30.366	9.369	9.369	0.000	0.000	0.000	0.000
202	A	200	ARG	1	0.784	0.860	31.443	8.362	8.362	0.000	0.000	0.000	0.000
203	A	201	SER	0	-0.046	-0.026	29.042	-0.106	-0.106	0.000	0.000	0.000	0.000
204	A	202	LYS	1	0.811	0.894	30.734	9.580	9.580	0.000	0.000	0.000	0.000
205	A	203	MET	0	-0.003	0.008	32.578	-0.178	-0.178	0.000	0.000	0.000	0.000
206	A	204	PHE	0	-0.033	0.001	30.846	-0.107	-0.107	0.000	0.000	0.000	0.000
207	A	205	VAL	0	0.018	0.010	34.093	0.166	0.166	0.000	0.000	0.000	0.000
208	A	206	SER	0	0.019	0.012	34.684	-0.187	-0.187	0.000	0.000	0.000	0.000
209	A	207	SER	0	-0.041	-0.039	35.558	-0.217	-0.217	0.000	0.000	0.000	0.000
210	A	208	ARG	1	0.892	0.928	34.418	8.822	8.822	0.000	0.000	0.000	0.000
211	A	209	GLU	-1	-0.842	-0.878	39.576	-6.835	-6.835	0.000	0.000	0.000	0.000
212	A	210	THR	0	0.002	-0.021	43.003	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	211	PRO	0	0.014	0.010	45.808	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	212	LEU	0	-0.040	-0.030	44.380	-0.143	-0.143	0.000	0.000	0.000	0.000
215	A	213	LYS	1	0.801	0.921	40.710	7.176	7.176	0.000	0.000	0.000	0.000
216	A	214	LYS	1	0.826	0.891	34.116	9.075	9.075	0.000	0.000	0.000	0.000
217	A	215	VAL	0	0.001	0.001	37.457	-0.141	-0.141	0.000	0.000	0.000	0.000
218	A	216	GLY	0	0.046	0.013	34.576	0.092	0.092	0.000	0.000	0.000	0.000
219	A	217	ALA	0	0.030	0.014	32.717	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	218	TYR	0	-0.028	-0.032	27.578	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	219	VAL	0	0.052	0.027	30.487	0.105	0.105	0.000	0.000	0.000	0.000
222	A	220	LYS	1	0.829	0.943	24.112	12.184	12.184	0.000	0.000	0.000	0.000
223	A	221	LEU	0	0.005	-0.014	29.655	0.267	0.267	0.000	0.000	0.000	0.000
224	A	222	ILE	0	0.010	0.014	27.012	0.228	0.228	0.000	0.000	0.000	0.000
225	A	223	ASP	-1	-0.879	-0.947	28.449	-10.350	-10.350	0.000	0.000	0.000	0.000
226	A	224	GLY	0	0.046	0.020	24.329	-0.195	-0.195	0.000	0.000	0.000	0.000
227	A	225	GLU	-1	-0.877	-0.933	20.202	-13.172	-13.172	0.000	0.000	0.000	0.000
228	A	226	GLY	0	0.030	0.021	19.596	-0.948	-0.948	0.000	0.000	0.000	0.000
229	A	227	ILE	0	-0.012	-0.023	20.180	0.457	0.457	0.000	0.000	0.000	0.000
230	A	228	ARG	1	0.777	0.888	22.629	12.496	12.496	0.000	0.000	0.000	0.000
231	A	229	GLY	0	0.062	0.024	25.083	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	230	LEU	0	-0.053	-0.006	24.006	0.280	0.280	0.000	0.000	0.000	0.000
233	A	231	VAL	0	0.007	0.016	27.616	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	232	ARG	1	0.842	0.914	29.164	9.968	9.968	0.000	0.000	0.000	0.000
235	A	233	LEU	0	0.001	0.019	31.992	0.192	0.192	0.000	0.000	0.000	0.000
236	A	234	GLU	-1	-0.790	-0.914	34.603	-9.055	-9.055	0.000	0.000	0.000	0.000
237	A	235	THR	0	0.012	-0.008	37.443	0.197	0.197	0.000	0.000	0.000	0.000
238	A	236	TYR	0	-0.008	0.011	39.227	-0.170	-0.170	0.000	0.000	0.000	0.000
239	A	237	VAL	0	0.019	0.030	42.850	0.139	0.139	0.000	0.000	0.000	0.000
240	A	238	LYS	1	0.919	0.964	44.991	6.086	6.086	0.000	0.000	0.000	0.000
241	A	239	ASP	-1	-0.858	-0.914	48.244	-6.228	-6.228	0.000	0.000	0.000	0.000
242	A	240	ASP	-1	-0.785	-0.897	44.295	-7.270	-7.270	0.000	0.000	0.000	0.000
243	A	241	ASN	0	-0.074	-0.046	46.655	-0.074	-0.074	0.000	0.000	0.000	0.000
244	A	242	GLN	0	0.032	-0.005	47.262	-0.038	-0.038	0.000	0.000	0.000	0.000
245	A	243	ILE	0	-0.017	0.000	41.516	-0.091	-0.091	0.000	0.000	0.000	0.000
246	A	244	PRO	0	-0.046	-0.033	43.881	-0.142	-0.142	0.000	0.000	0.000	0.000
247	A	245	TYR	0	0.052	0.027	45.630	-0.063	-0.063	0.000	0.000	0.000	0.000
248	A	246	ILE	0	0.007	0.011	40.865	-0.059	-0.059	0.000	0.000	0.000	0.000
249	A	247	ARG	1	0.904	0.942	40.144	7.472	7.472	0.000	0.000	0.000	0.000
250	A	248	LYS	1	0.963	0.993	41.475	6.498	6.498	0.000	0.000	0.000	0.000
251	A	249	VAL	0	0.057	0.034	42.088	-0.063	-0.063	0.000	0.000	0.000	0.000
252	A	250	PHE	0	-0.034	-0.035	37.402	-0.154	-0.154	0.000	0.000	0.000	0.000
253	A	251	ASP	-1	-0.760	-0.885	38.599	-8.153	-8.153	0.000	0.000	0.000	0.000
254	A	252	ASP	-1	-0.801	-0.904	40.070	-7.145	-7.145	0.000	0.000	0.000	0.000
255	A	253	LEU	0	-0.026	0.000	38.817	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	254	ALA	0	-0.039	-0.016	35.777	-0.160	-0.160	0.000	0.000	0.000	0.000
257	A	255	LYS	1	0.846	0.948	36.726	7.511	7.511	0.000	0.000	0.000	0.000
258	A	256	THR	0	0.014	-0.027	39.287	0.032	0.032	0.000	0.000	0.000	0.000
259	A	257	LEU	0	-0.005	-0.010	36.634	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	258	PRO	0	0.008	0.005	34.673	-0.088	-0.088	0.000	0.000	0.000	0.000
261	A	259	HIS	0	-0.083	-0.026	36.233	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	260	LEU	0	-0.026	0.010	38.781	0.149	0.149	0.000	0.000	0.000	0.000
263	A	261	THR	0	-0.041	-0.022	33.978	-0.099	-0.099	0.000	0.000	0.000	0.000
264	A	262	ALA	0	0.011	-0.001	35.349	0.186	0.186	0.000	0.000	0.000	0.000
265	A	263	ASP	-1	-0.923	-0.964	29.157	-11.098	-11.098	0.000	0.000	0.000	0.000
266	A	264	LEU	0	-0.007	-0.016	31.794	0.054	0.054	0.000	0.000	0.000	0.000
267	A	265	PRO	0	-0.022	0.013	30.842	-0.187	-0.187	0.000	0.000	0.000	0.000
268	A	266	ILE	0	0.081	0.015	24.682	-0.251	-0.251	0.000	0.000	0.000	0.000
269	A	267	PRO	0	-0.050	-0.040	27.780	-0.102	-0.102	0.000	0.000	0.000	0.000
270	A	268	ARG	1	0.850	0.909	30.106	8.987	8.987	0.000	0.000	0.000	0.000
271	A	269	LEU	0	-0.034	0.001	24.597	-0.088	-0.088	0.000	0.000	0.000	0.000
272	A	270	PRO	0	-0.013	0.001	27.149	0.288	0.288	0.000	0.000	0.000	0.000
273	A	271	GLU	-1	-0.770	-0.859	29.402	-9.704	-9.704	0.000	0.000	0.000	0.000
274	A	272	ASN	0	0.010	0.021	32.109	-0.153	-0.153	0.000	0.000	0.000	0.000
275	A	273	ILE	0	0.006	0.011	34.791	-0.077	-0.077	0.000	0.000	0.000	0.000
276	A	274	LEU	0	-0.001	-0.014	36.850	0.154	0.154	0.000	0.000	0.000	0.000
277	A	275	PRO	0	-0.004	-0.009	39.983	0.116	0.116	0.000	0.000	0.000	0.000
278	A	276	ILE	0	0.043	0.033	38.172	0.142	0.142	0.000	0.000	0.000	0.000
279	A	277	GLN	0	0.022	0.017	37.868	-0.107	-0.107	0.000	0.000	0.000	0.000
280	A	278	PHE	0	-0.011	-0.007	40.236	0.096	0.096	0.000	0.000	0.000	0.000
281	A	279	LEU	0	0.003	0.021	43.368	0.160	0.160	0.000	0.000	0.000	0.000
282	A	280	GLU	-1	-0.902	-0.958	38.426	-8.158	-8.158	0.000	0.000	0.000	0.000
283	A	281	GLU	-1	-0.948	-0.970	41.924	-7.491	-7.491	0.000	0.000	0.000	0.000
284	A	282	ASN	0	-0.039	-0.003	44.091	0.278	0.278	0.000	0.000	0.000	0.000
285	A	283	LEU	0	-0.005	-0.003	44.499	0.143	0.143	0.000	0.000	0.000	0.000
286	A	284	SER	0	-0.149	-0.121	44.249	0.105	0.105	0.000	0.000	0.000	0.000
287	A	285	TYR	0	0.001	0.013	46.151	0.098	0.098	0.000	0.000	0.000	0.000
288	A	286	TYR	0	0.009	-0.003	49.509	0.101	0.101	0.000	0.000	0.000	0.000
289	A	287	LEU	0	-0.057	-0.020	45.109	0.062	0.062	0.000	0.000	0.000	0.000
290	A	288	THR	0	-0.105	-0.078	49.460	0.139	0.139	0.000	0.000	0.000	0.000
291	A	289	ASP	-1	-0.848	-0.922	49.317	-6.529	-6.529	0.000	0.000	0.000	0.000
292	A	290	LYS	1	0.995	0.979	41.344	7.646	7.646	0.000	0.000	0.000	0.000
293	A	291	ASN	0	-0.022	0.014	48.360	0.123	0.123	0.000	0.000	0.000	0.000
294	A	292	TYR	0	0.047	0.021	50.277	0.103	0.103	0.000	0.000	0.000	0.000
295	A	293	MET	0	-0.008	0.003	50.255	0.132	0.132	0.000	0.000	0.000	0.000
296	A	294	ASN	0	0.028	-0.004	45.985	0.075	0.075	0.000	0.000	0.000	0.000
297	A	295	THR	0	-0.018	-0.001	50.447	0.018	0.018	0.000	0.000	0.000	0.000
298	A	296	ARG	1	0.871	0.941	53.402	5.479	5.479	0.000	0.000	0.000	0.000
299	A	297	LEU	0	-0.010	-0.014	50.381	0.070	0.070	0.000	0.000	0.000	0.000
300	A	298	PHE	0	-0.009	-0.021	47.108	0.010	0.010	0.000	0.000	0.000	0.000
301	A	299	ALA	0	-0.069	-0.020	53.198	0.051	0.051	0.000	0.000	0.000	0.000
302	A	300	TYR	0	-0.029	-0.023	56.747	0.103	0.103	0.000	0.000	0.000	0.000
303	A	301	ILE	0	-0.020	0.016	51.408	0.039	0.039	0.000	0.000	0.000	0.000

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