FMO DATABASE

FMODB ID: GNG81

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4500995.442937
FMO2-HF: Nuclear repulsion	4379563.350583
FMO2-HF: Total energy	-121432.092354
FMO2-MP2: Total energy	-121789.93222

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.
-72.755	-71.02	9.766	-6.104	-5.397	-0.063

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 : 0.924 / q_NPA : 0.950

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	0.019	0.016	1.800	-35.262	-34.345	9.742	-5.939	-4.721	-0.062
4	A	2	GLN	0	-0.020	-0.011	3.102	3.831	4.584	0.025	-0.164	-0.614	-0.001
5	A	3	VAL	0	0.037	0.019	5.259	1.651	1.716	-0.001	-0.001	-0.062	0.000
6	A	4	ARG	1	0.848	0.909	8.603	23.519	23.519	0.000	0.000	0.000	0.000
7	A	5	ILE	0	0.017	0.016	11.043	0.834	0.834	0.000	0.000	0.000	0.000
8	A	6	GLU	-1	-0.755	-0.849	14.515	-18.481	-18.481	0.000	0.000	0.000	0.000
9	A	7	ARG	1	0.862	0.902	17.521	13.172	13.172	0.000	0.000	0.000	0.000
10	A	8	ALA	0	-0.002	0.004	18.906	-0.746	-0.746	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.690	-0.837	20.943	-11.528	-11.528	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.824	0.890	23.981	10.089	10.089	0.000	0.000	0.000	0.000
13	A	11	ILE	0	0.027	0.028	23.064	0.129	0.129	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.817	-0.881	27.272	-9.904	-9.904	0.000	0.000	0.000	0.000
15	A	13	SER	0	-0.084	-0.048	30.643	0.398	0.398	0.000	0.000	0.000	0.000
16	A	14	GLU	-1	-0.867	-0.945	28.770	-11.324	-11.324	0.000	0.000	0.000	0.000
17	A	15	LEU	0	-0.109	-0.044	30.795	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-0.952	-0.963	26.746	-11.193	-11.193	0.000	0.000	0.000	0.000
19	A	17	GLU	-1	-0.902	-0.958	29.983	-10.187	-10.187	0.000	0.000	0.000	0.000
20	A	18	HIS	0	-0.068	-0.029	25.778	-0.492	-0.492	0.000	0.000	0.000	0.000
21	A	19	VAL	0	0.002	0.007	23.342	0.228	0.228	0.000	0.000	0.000	0.000
22	A	20	GLY	0	-0.017	-0.007	22.668	-0.458	-0.458	0.000	0.000	0.000	0.000
23	A	21	ASP	-1	-0.944	-0.972	17.823	-16.879	-16.879	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.039	-0.027	18.828	1.071	1.071	0.000	0.000	0.000	0.000
25	A	23	THR	0	-0.018	-0.004	21.014	-0.258	-0.258	0.000	0.000	0.000	0.000
26	A	24	PHE	0	-0.029	-0.015	18.874	-0.080	-0.080	0.000	0.000	0.000	0.000
27	A	25	VAL	0	-0.035	-0.006	23.735	0.299	0.299	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.914	-0.969	24.857	-12.847	-12.847	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.919	-0.962	25.848	-11.218	-11.218	0.000	0.000	0.000	0.000
30	A	28	SER	0	-0.051	-0.043	26.401	0.191	0.191	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.874	0.932	29.021	9.582	9.582	0.000	0.000	0.000	0.000
32	A	30	PHE	0	0.049	0.012	27.532	0.194	0.194	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.038	-0.002	33.098	0.114	0.114	0.000	0.000	0.000	0.000
34	A	32	GLU	-1	-0.831	-0.917	31.723	-9.780	-9.780	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.823	-0.897	35.628	-8.052	-8.052	0.000	0.000	0.000	0.000
36	A	34	ASP	-1	-0.738	-0.845	36.389	-8.332	-8.332	0.000	0.000	0.000	0.000
37	A	35	GLU	-1	-0.860	-0.916	36.177	-8.495	-8.495	0.000	0.000	0.000	0.000
38	A	36	GLN	0	-0.050	-0.011	34.488	-0.086	-0.086	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.801	0.887	37.221	7.889	7.889	0.000	0.000	0.000	0.000
40	A	38	GLU	-1	-0.863	-0.930	40.333	-7.904	-7.904	0.000	0.000	0.000	0.000
41	A	39	GLY	0	0.037	0.028	41.622	0.123	0.123	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.948	-0.973	43.024	-6.472	-6.472	0.000	0.000	0.000	0.000
43	A	41	ILE	0	-0.072	-0.040	42.540	-0.095	-0.095	0.000	0.000	0.000	0.000
44	A	42	LEU	0	0.013	0.010	43.477	0.140	0.140	0.000	0.000	0.000	0.000
45	A	43	ASP	-1	-0.785	-0.904	46.896	-6.295	-6.295	0.000	0.000	0.000	0.000
46	A	44	GLN	0	-0.052	-0.039	49.369	0.047	0.047	0.000	0.000	0.000	0.000
47	A	45	ILE	0	-0.047	-0.017	43.100	-0.101	-0.101	0.000	0.000	0.000	0.000
48	A	46	ILE	0	-0.001	0.016	47.171	0.040	0.040	0.000	0.000	0.000	0.000
49	A	47	PHE	0	0.002	-0.006	40.757	-0.143	-0.143	0.000	0.000	0.000	0.000
50	A	48	VAL	0	0.007	-0.005	44.151	0.141	0.141	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.816	-0.922	40.101	-8.136	-8.136	0.000	0.000	0.000	0.000
52	A	50	GLY	0	0.007	-0.011	42.167	0.249	0.249	0.000	0.000	0.000	0.000
53	A	51	LYS	1	0.829	0.913	38.743	7.878	7.878	0.000	0.000	0.000	0.000
54	A	52	ARG	1	0.897	0.932	36.557	8.487	8.487	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.862	0.933	42.075	6.793	6.793	0.000	0.000	0.000	0.000
56	A	54	SER	0	0.033	0.014	41.566	0.089	0.089	0.000	0.000	0.000	0.000
57	A	55	PHE	0	-0.051	-0.036	43.570	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	56	VAL	0	0.028	0.024	45.260	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.931	0.974	38.619	7.990	7.990	0.000	0.000	0.000	0.000
60	A	58	ILE	0	0.009	0.004	44.948	0.020	0.020	0.000	0.000	0.000	0.000
61	A	59	THR	0	-0.018	-0.009	45.108	-0.178	-0.178	0.000	0.000	0.000	0.000
62	A	60	THR	0	0.022	0.020	47.658	0.059	0.059	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.883	-0.952	50.175	-6.008	-6.008	0.000	0.000	0.000	0.000
64	A	62	GLU	-1	-0.902	-0.937	50.665	-6.132	-6.132	0.000	0.000	0.000	0.000
65	A	63	GLY	0	-0.028	-0.015	47.553	-0.102	-0.102	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.047	-0.008	45.833	-0.239	-0.239	0.000	0.000	0.000	0.000
67	A	65	THR	0	-0.022	-0.020	41.659	0.013	0.013	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.052	0.014	44.840	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	67	ILE	0	-0.102	-0.054	40.994	-0.106	-0.106	0.000	0.000	0.000	0.000
70	A	68	PHE	0	0.077	0.059	45.452	0.017	0.017	0.000	0.000	0.000	0.000
71	A	69	ALA	0	-0.015	-0.023	44.916	-0.160	-0.160	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.708	-0.803	46.528	-6.164	-6.164	0.000	0.000	0.000	0.000
73	A	71	LEU	0	0.006	0.001	44.403	-0.212	-0.212	0.000	0.000	0.000	0.000
74	A	72	CYS	0	-0.062	-0.033	46.355	0.189	0.189	0.000	0.000	0.000	0.000
75	A	73	VAL	0	0.009	0.000	45.975	-0.187	-0.187	0.000	0.000	0.000	0.000
76	A	74	GLY	0	0.018	0.004	47.222	0.185	0.185	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.041	0.012	47.167	-0.156	-0.156	0.000	0.000	0.000	0.000
78	A	76	VAL	0	-0.009	0.001	45.487	0.120	0.120	0.000	0.000	0.000	0.000
79	A	77	ILE	0	0.023	0.016	48.075	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	78	TRP	0	-0.041	-0.024	45.809	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	79	ASP	-1	-0.814	-0.917	48.055	-6.025	-6.025	0.000	0.000	0.000	0.000
82	A	80	ARG	1	0.857	0.912	48.063	6.448	6.448	0.000	0.000	0.000	0.000
83	A	81	GLU	-1	-0.983	-0.975	49.321	-5.909	-5.909	0.000	0.000	0.000	0.000
84	A	82	GLY	0	0.016	-0.002	51.819	0.108	0.108	0.000	0.000	0.000	0.000
85	A	83	GLY	0	-0.019	0.001	48.338	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	84	THR	0	-0.009	-0.025	45.498	0.075	0.075	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.861	0.947	48.680	6.192	6.192	0.000	0.000	0.000	0.000
88	A	86	THR	0	0.024	0.021	49.387	-0.093	-0.093	0.000	0.000	0.000	0.000
89	A	87	LEU	0	-0.079	-0.027	51.353	0.136	0.136	0.000	0.000	0.000	0.000
90	A	88	PHE	0	0.001	-0.014	48.775	0.010	0.010	0.000	0.000	0.000	0.000
91	A	89	SER	0	-0.050	-0.053	54.616	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	90	PRO	0	0.035	0.000	55.928	0.019	0.019	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.847	-0.875	57.580	-5.279	-5.279	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.842	0.914	58.847	5.289	5.289	0.000	0.000	0.000	0.000
95	A	93	PRO	0	0.015	0.021	55.547	-0.089	-0.089	0.000	0.000	0.000	0.000
96	A	94	PRO	0	0.031	0.025	51.051	0.044	0.044	0.000	0.000	0.000	0.000
97	A	95	VAL	0	0.010	0.002	51.605	0.058	0.058	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.843	0.923	51.055	5.965	5.965	0.000	0.000	0.000	0.000
99	A	97	GLU	-1	-0.764	-0.842	50.786	-5.892	-5.892	0.000	0.000	0.000	0.000
100	A	98	ARG	1	0.816	0.902	50.228	5.824	5.824	0.000	0.000	0.000	0.000
101	A	99	VAL	0	-0.014	-0.004	47.067	0.088	0.088	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.007	0.003	48.767	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	101	GLY	0	-0.006	0.006	45.685	0.040	0.040	0.000	0.000	0.000	0.000
104	A	102	PHE	0	0.051	0.012	45.984	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	103	SER	0	0.012	0.026	43.498	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	104	GLN	0	-0.035	-0.042	43.796	0.130	0.130	0.000	0.000	0.000	0.000
107	A	105	SER	0	-0.043	-0.030	45.951	0.079	0.079	0.000	0.000	0.000	0.000
108	A	106	PHE	0	0.010	0.018	48.130	0.070	0.070	0.000	0.000	0.000	0.000
109	A	107	GLN	0	-0.017	-0.021	50.424	0.028	0.028	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.878	-0.915	53.781	-5.744	-5.744	0.000	0.000	0.000	0.000
111	A	109	GLU	-1	-0.973	-1.010	54.170	-5.696	-5.696	0.000	0.000	0.000	0.000
112	A	110	GLY	0	-0.001	0.011	55.861	0.102	0.102	0.000	0.000	0.000	0.000
113	A	111	TYR	0	-0.044	-0.046	56.009	-0.095	-0.095	0.000	0.000	0.000	0.000
114	A	112	GLU	-1	-0.853	-0.923	54.420	-5.881	-5.881	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.927	-0.959	56.816	-5.296	-5.296	0.000	0.000	0.000	0.000
116	A	114	VAL	0	0.065	0.036	54.839	0.002	0.002	0.000	0.000	0.000	0.000
117	A	115	GLY	0	0.023	0.006	57.837	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.043	-0.024	59.805	0.023	0.023	0.000	0.000	0.000	0.000
119	A	117	ILE	0	-0.084	-0.040	55.380	0.010	0.010	0.000	0.000	0.000	0.000
120	A	118	LEU	0	0.010	0.004	57.595	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	119	PHE	0	-0.031	-0.024	51.280	-0.100	-0.100	0.000	0.000	0.000	0.000
122	A	120	LYS	1	0.832	0.895	52.615	6.003	6.003	0.000	0.000	0.000	0.000
123	A	121	VAL	0	0.014	0.014	51.551	-0.157	-0.157	0.000	0.000	0.000	0.000
124	A	122	VAL	0	-0.031	-0.009	46.624	0.029	0.029	0.000	0.000	0.000	0.000
125	A	123	LYS	1	0.850	0.915	46.988	6.284	6.284	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.875	-0.929	45.630	-6.555	-6.555	0.000	0.000	0.000	0.000
127	A	125	GLY	0	-0.012	-0.001	42.277	-0.081	-0.081	0.000	0.000	0.000	0.000
128	A	126	LYS	1	0.947	0.954	37.064	8.466	8.466	0.000	0.000	0.000	0.000
129	A	127	ASP	-1	-0.828	-0.912	37.829	-8.292	-8.292	0.000	0.000	0.000	0.000
130	A	128	ALA	0	0.044	0.020	40.735	0.055	0.055	0.000	0.000	0.000	0.000
131	A	129	MET	0	-0.003	-0.005	38.055	0.174	0.174	0.000	0.000	0.000	0.000
132	A	130	GLN	0	0.016	0.015	36.861	0.215	0.215	0.000	0.000	0.000	0.000
133	A	131	SER	0	-0.001	-0.026	39.806	0.054	0.054	0.000	0.000	0.000	0.000
134	A	132	ILE	0	-0.029	-0.009	42.311	0.140	0.140	0.000	0.000	0.000	0.000
135	A	133	ASP	-1	-0.838	-0.906	37.837	-8.154	-8.154	0.000	0.000	0.000	0.000
136	A	134	LEU	0	-0.040	-0.022	41.050	0.039	0.039	0.000	0.000	0.000	0.000
137	A	135	TYR	0	-0.001	-0.009	43.091	0.153	0.153	0.000	0.000	0.000	0.000
138	A	136	MET	0	0.007	0.029	40.775	0.172	0.172	0.000	0.000	0.000	0.000
139	A	137	ARG	1	0.879	0.925	40.729	7.444	7.444	0.000	0.000	0.000	0.000
140	A	138	SER	0	-0.060	-0.048	43.776	0.135	0.135	0.000	0.000	0.000	0.000
141	A	139	LEU	0	-0.017	-0.012	47.268	0.127	0.127	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.829	-0.931	42.236	-7.488	-7.488	0.000	0.000	0.000	0.000
143	A	141	ILE	0	-0.042	-0.024	44.920	0.061	0.061	0.000	0.000	0.000	0.000
144	A	142	GLU	-1	-0.875	-0.935	47.789	-5.825	-5.825	0.000	0.000	0.000	0.000
145	A	143	GLU	-1	-0.841	-0.895	48.683	-6.035	-6.035	0.000	0.000	0.000	0.000
146	A	144	VAL	0	0.000	-0.016	46.154	0.052	0.052	0.000	0.000	0.000	0.000
147	A	145	ARG	1	0.894	0.932	49.473	6.209	6.209	0.000	0.000	0.000	0.000
148	A	146	LYS	1	0.834	0.923	52.695	6.067	6.067	0.000	0.000	0.000	0.000
149	A	147	HIS	0	-0.028	-0.027	50.943	0.167	0.167	0.000	0.000	0.000	0.000
150	A	148	MET	0	-0.016	0.003	50.266	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	149	ASP	-1	-0.868	-0.918	53.501	-5.590	-5.590	0.000	0.000	0.000	0.000
152	A	150	LYS	1	0.789	0.870	54.459	5.762	5.762	0.000	0.000	0.000	0.000
153	A	151	ASN	0	-0.057	-0.023	54.164	0.023	0.023	0.000	0.000	0.000	0.000
154	A	152	ILE	0	0.024	0.020	49.915	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	153	LEU	0	0.007	0.012	43.754	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	154	ILE	0	-0.004	-0.003	46.017	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.037	-0.019	40.198	-0.125	-0.125	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.826	0.904	40.369	7.815	7.815	0.000	0.000	0.000	0.000
159	A	157	ASP	-1	-0.758	-0.876	36.996	-8.841	-8.841	0.000	0.000	0.000	0.000
160	A	158	GLY	0	0.019	0.013	36.115	0.120	0.120	0.000	0.000	0.000	0.000
161	A	159	PRO	0	-0.070	-0.054	35.145	0.042	0.042	0.000	0.000	0.000	0.000
162	A	160	ALA	0	0.013	0.012	37.255	0.231	0.231	0.000	0.000	0.000	0.000
163	A	161	ALA	0	0.013	0.002	39.905	-0.066	-0.066	0.000	0.000	0.000	0.000
164	A	162	ARG	1	0.951	0.980	40.468	7.591	7.591	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.851	-0.905	44.352	-6.991	-6.991	0.000	0.000	0.000	0.000
166	A	164	LEU	0	-0.055	-0.035	46.339	0.167	0.167	0.000	0.000	0.000	0.000
167	A	165	PRO	0	-0.043	-0.024	46.131	-0.097	-0.097	0.000	0.000	0.000	0.000
168	A	166	PHE	0	0.028	0.010	44.831	0.097	0.097	0.000	0.000	0.000	0.000
169	A	167	GLU	-1	-0.809	-0.889	46.842	-5.953	-5.953	0.000	0.000	0.000	0.000
170	A	168	GLU	-1	-0.926	-0.977	49.344	-6.037	-6.037	0.000	0.000	0.000	0.000
171	A	169	ASN	0	-0.003	0.006	49.495	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	170	VAL	0	0.016	0.021	49.462	-0.075	-0.075	0.000	0.000	0.000	0.000
173	A	171	GLY	0	0.003	0.028	45.857	-0.140	-0.140	0.000	0.000	0.000	0.000
174	A	172	PRO	0	0.036	0.006	44.633	0.126	0.126	0.000	0.000	0.000	0.000
175	A	173	ILE	0	-0.061	-0.044	39.395	-0.106	-0.106	0.000	0.000	0.000	0.000
176	A	174	GLY	0	0.020	0.037	38.824	0.043	0.043	0.000	0.000	0.000	0.000
177	A	175	LEU	0	0.016	0.001	34.907	-0.158	-0.158	0.000	0.000	0.000	0.000
178	A	176	VAL	0	-0.041	-0.013	31.018	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	177	LYS	1	0.879	0.913	30.712	8.599	8.599	0.000	0.000	0.000	0.000
180	A	178	ASN	0	-0.011	-0.006	28.309	-0.556	-0.556	0.000	0.000	0.000	0.000
181	A	179	ILE	0	-0.020	-0.020	24.637	0.124	0.124	0.000	0.000	0.000	0.000
182	A	180	GLY	0	0.031	0.020	24.399	-0.325	-0.325	0.000	0.000	0.000	0.000
183	A	181	VAL	0	0.057	0.031	24.579	-0.425	-0.425	0.000	0.000	0.000	0.000
184	A	182	THR	0	-0.017	-0.013	22.873	0.430	0.430	0.000	0.000	0.000	0.000
185	A	183	GLU	-1	-0.856	-0.905	26.319	-9.377	-9.377	0.000	0.000	0.000	0.000
186	A	184	LEU	0	0.007	0.013	25.314	0.230	0.230	0.000	0.000	0.000	0.000
187	A	185	SER	0	0.067	0.035	23.450	-0.567	-0.567	0.000	0.000	0.000	0.000
188	A	186	LYS	1	0.985	0.985	14.211	19.139	19.139	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.802	-0.895	17.237	-18.288	-18.288	0.000	0.000	0.000	0.000
190	A	188	ASP	-1	-0.759	-0.839	19.961	-12.309	-12.309	0.000	0.000	0.000	0.000
191	A	189	PHE	0	0.013	0.005	20.116	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	190	LYS	1	0.786	0.863	14.038	19.280	19.280	0.000	0.000	0.000	0.000
193	A	191	LYS	1	0.853	0.915	19.263	12.746	12.746	0.000	0.000	0.000	0.000
194	A	192	LEU	0	0.027	0.022	21.774	0.297	0.297	0.000	0.000	0.000	0.000
195	A	193	ARG	1	0.814	0.918	16.766	17.570	17.570	0.000	0.000	0.000	0.000
196	A	194	PHE	0	-0.013	-0.014	17.216	-0.308	-0.308	0.000	0.000	0.000	0.000
197	A	195	LEU	0	-0.015	0.019	23.049	0.386	0.386	0.000	0.000	0.000	0.000
198	A	196	LYS	1	0.805	0.875	24.387	12.239	12.239	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.895	0.930	28.667	9.664	9.664	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.028	0.012	31.277	0.187	0.187	0.000	0.000	0.000	0.000
201	A	199	LYS	1	0.839	0.938	30.487	9.317	9.317	0.000	0.000	0.000	0.000
202	A	200	ARG	1	0.772	0.850	31.496	8.376	8.376	0.000	0.000	0.000	0.000
203	A	201	SER	0	-0.043	-0.026	29.049	-0.111	-0.111	0.000	0.000	0.000	0.000
204	A	202	LYS	1	0.816	0.893	30.765	9.573	9.573	0.000	0.000	0.000	0.000
205	A	203	MET	0	-0.007	0.007	32.595	-0.183	-0.183	0.000	0.000	0.000	0.000
206	A	204	PHE	0	-0.023	0.001	30.662	-0.131	-0.131	0.000	0.000	0.000	0.000
207	A	205	VAL	0	0.008	0.005	34.092	0.166	0.166	0.000	0.000	0.000	0.000
208	A	206	SER	0	0.020	0.017	34.666	-0.188	-0.188	0.000	0.000	0.000	0.000
209	A	207	SER	0	-0.034	-0.034	35.529	-0.230	-0.230	0.000	0.000	0.000	0.000
210	A	208	ARG	1	0.885	0.924	34.601	8.855	8.855	0.000	0.000	0.000	0.000
211	A	209	GLU	-1	-0.846	-0.887	39.608	-6.848	-6.848	0.000	0.000	0.000	0.000
212	A	210	THR	0	0.008	-0.021	43.070	-0.045	-0.045	0.000	0.000	0.000	0.000
213	A	211	PRO	0	0.013	0.014	45.575	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	212	LEU	0	-0.033	-0.028	44.376	-0.147	-0.147	0.000	0.000	0.000	0.000
215	A	213	LYS	1	0.781	0.908	40.658	7.178	7.178	0.000	0.000	0.000	0.000
216	A	214	LYS	1	0.786	0.863	33.702	9.178	9.178	0.000	0.000	0.000	0.000
217	A	215	VAL	0	-0.002	-0.004	37.444	-0.151	-0.151	0.000	0.000	0.000	0.000
218	A	216	GLY	0	0.050	0.017	34.583	0.091	0.091	0.000	0.000	0.000	0.000
219	A	217	ALA	0	0.028	0.018	32.723	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	218	TYR	0	-0.026	-0.035	27.660	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	219	VAL	0	0.051	0.025	30.516	0.110	0.110	0.000	0.000	0.000	0.000
222	A	220	LYS	1	0.804	0.915	24.147	12.235	12.235	0.000	0.000	0.000	0.000
223	A	221	LEU	0	0.001	-0.016	29.713	0.279	0.279	0.000	0.000	0.000	0.000
224	A	222	ILE	0	0.017	0.021	27.084	0.239	0.239	0.000	0.000	0.000	0.000
225	A	223	ASP	-1	-0.848	-0.909	28.536	-10.291	-10.291	0.000	0.000	0.000	0.000
226	A	224	GLY	0	0.056	0.024	24.421	-0.194	-0.194	0.000	0.000	0.000	0.000
227	A	225	GLU	-1	-0.860	-0.920	20.333	-13.115	-13.115	0.000	0.000	0.000	0.000
228	A	226	GLY	0	0.026	0.023	19.647	-0.909	-0.909	0.000	0.000	0.000	0.000
229	A	227	ILE	0	-0.005	-0.022	20.248	0.429	0.429	0.000	0.000	0.000	0.000
230	A	228	ARG	1	0.749	0.866	22.681	12.510	12.510	0.000	0.000	0.000	0.000
231	A	229	GLY	0	0.072	0.028	25.142	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	230	LEU	0	-0.064	-0.007	24.208	0.292	0.292	0.000	0.000	0.000	0.000
233	A	231	VAL	0	0.020	0.019	27.663	-0.056	-0.056	0.000	0.000	0.000	0.000
234	A	232	ARG	1	0.768	0.866	29.304	9.966	9.966	0.000	0.000	0.000	0.000
235	A	233	LEU	0	-0.003	0.024	32.016	0.196	0.196	0.000	0.000	0.000	0.000
236	A	234	GLU	-1	-0.749	-0.876	34.386	-9.125	-9.125	0.000	0.000	0.000	0.000
237	A	235	THR	0	0.010	-0.011	37.455	0.191	0.191	0.000	0.000	0.000	0.000
238	A	236	TYR	0	0.018	0.019	39.057	-0.161	-0.161	0.000	0.000	0.000	0.000
239	A	237	VAL	0	0.002	0.023	42.707	0.137	0.137	0.000	0.000	0.000	0.000
240	A	238	LYS	1	0.803	0.895	44.989	6.116	6.116	0.000	0.000	0.000	0.000
241	A	239	ASP	-1	-0.832	-0.920	48.236	-6.280	-6.280	0.000	0.000	0.000	0.000
242	A	240	ASP	-1	-0.780	-0.889	44.391	-7.273	-7.273	0.000	0.000	0.000	0.000
243	A	241	ASN	0	-0.098	-0.046	46.656	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	242	GLN	0	0.030	-0.012	47.212	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	243	ILE	0	-0.011	-0.001	41.569	-0.093	-0.093	0.000	0.000	0.000	0.000
246	A	244	PRO	0	-0.035	-0.025	43.898	-0.144	-0.144	0.000	0.000	0.000	0.000
247	A	245	TYR	0	0.019	0.015	45.655	-0.075	-0.075	0.000	0.000	0.000	0.000
248	A	246	ILE	0	-0.010	0.000	40.927	-0.061	-0.061	0.000	0.000	0.000	0.000
249	A	247	ARG	1	0.819	0.890	39.705	7.544	7.544	0.000	0.000	0.000	0.000
250	A	248	LYS	1	0.812	0.895	41.509	6.683	6.683	0.000	0.000	0.000	0.000
251	A	249	VAL	0	0.066	0.030	42.136	-0.069	-0.069	0.000	0.000	0.000	0.000
252	A	250	PHE	0	-0.035	-0.031	37.422	-0.150	-0.150	0.000	0.000	0.000	0.000
253	A	251	ASP	-1	-0.746	-0.875	38.642	-8.215	-8.215	0.000	0.000	0.000	0.000
254	A	252	ASP	-1	-0.753	-0.861	40.114	-7.115	-7.115	0.000	0.000	0.000	0.000
255	A	253	LEU	0	-0.025	-0.001	38.941	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	254	ALA	0	-0.038	-0.014	35.750	-0.156	-0.156	0.000	0.000	0.000	0.000
257	A	255	LYS	1	0.811	0.908	36.787	7.538	7.538	0.000	0.000	0.000	0.000
258	A	256	THR	0	0.025	-0.008	39.349	0.041	0.041	0.000	0.000	0.000	0.000
259	A	257	LEU	0	-0.005	-0.015	36.967	0.002	0.002	0.000	0.000	0.000	0.000
260	A	258	PRO	0	0.009	0.009	34.660	-0.087	-0.087	0.000	0.000	0.000	0.000
261	A	259	HIS	0	-0.090	-0.035	36.303	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	260	LEU	0	-0.029	0.007	38.851	0.151	0.151	0.000	0.000	0.000	0.000
263	A	261	THR	0	-0.042	-0.022	34.208	-0.119	-0.119	0.000	0.000	0.000	0.000
264	A	262	ALA	0	0.009	0.000	35.454	0.184	0.184	0.000	0.000	0.000	0.000
265	A	263	ASP	-1	-0.892	-0.954	29.202	-11.110	-11.110	0.000	0.000	0.000	0.000
266	A	264	LEU	0	-0.016	-0.021	31.836	0.056	0.056	0.000	0.000	0.000	0.000
267	A	265	PRO	0	-0.027	0.012	30.883	-0.197	-0.197	0.000	0.000	0.000	0.000
268	A	266	ILE	0	0.087	0.022	24.636	-0.251	-0.251	0.000	0.000	0.000	0.000
269	A	267	PRO	0	-0.056	-0.041	27.743	-0.105	-0.105	0.000	0.000	0.000	0.000
270	A	268	ARG	1	0.832	0.901	30.130	9.034	9.034	0.000	0.000	0.000	0.000
271	A	269	LEU	0	-0.032	-0.002	24.633	-0.096	-0.096	0.000	0.000	0.000	0.000
272	A	270	PRO	0	-0.007	0.007	27.177	0.288	0.288	0.000	0.000	0.000	0.000
273	A	271	GLU	-1	-0.769	-0.861	29.419	-9.736	-9.736	0.000	0.000	0.000	0.000
274	A	272	ASN	0	-0.014	0.001	32.246	-0.265	-0.265	0.000	0.000	0.000	0.000
275	A	273	ILE	0	0.010	0.017	34.844	-0.051	-0.051	0.000	0.000	0.000	0.000
276	A	274	LEU	0	-0.002	-0.014	36.908	0.158	0.158	0.000	0.000	0.000	0.000
277	A	275	PRO	0	0.002	-0.003	40.047	0.120	0.120	0.000	0.000	0.000	0.000
278	A	276	ILE	0	0.019	0.017	38.284	0.140	0.140	0.000	0.000	0.000	0.000
279	A	277	GLN	0	0.033	0.027	38.304	-0.095	-0.095	0.000	0.000	0.000	0.000
280	A	278	PHE	0	0.000	-0.003	40.290	0.097	0.097	0.000	0.000	0.000	0.000
281	A	279	LEU	0	-0.001	0.020	43.447	0.154	0.154	0.000	0.000	0.000	0.000
282	A	280	GLU	-1	-0.814	-0.900	38.260	-8.226	-8.226	0.000	0.000	0.000	0.000
283	A	281	GLU	-1	-0.945	-0.973	41.902	-7.588	-7.588	0.000	0.000	0.000	0.000
284	A	282	ASN	0	-0.038	-0.024	44.140	0.272	0.272	0.000	0.000	0.000	0.000
285	A	283	LEU	0	-0.010	-0.002	44.566	0.140	0.140	0.000	0.000	0.000	0.000
286	A	284	SER	0	-0.111	-0.080	44.222	0.100	0.100	0.000	0.000	0.000	0.000
287	A	285	TYR	0	-0.019	0.006	46.189	0.109	0.109	0.000	0.000	0.000	0.000
288	A	286	TYR	0	0.019	0.012	49.550	0.164	0.164	0.000	0.000	0.000	0.000
289	A	287	LEU	0	-0.032	-0.004	45.342	0.074	0.074	0.000	0.000	0.000	0.000
290	A	288	THR	0	-0.085	-0.077	49.487	0.125	0.125	0.000	0.000	0.000	0.000
291	A	289	ASP	-1	-0.798	-0.901	49.340	-6.579	-6.579	0.000	0.000	0.000	0.000
292	A	290	LYS	1	0.919	0.961	42.157	7.551	7.551	0.000	0.000	0.000	0.000
293	A	291	ASN	0	-0.013	0.009	48.381	0.121	0.121	0.000	0.000	0.000	0.000
294	A	292	TYR	0	0.038	0.012	50.298	0.098	0.098	0.000	0.000	0.000	0.000
295	A	293	MET	0	-0.005	0.003	50.267	0.135	0.135	0.000	0.000	0.000	0.000
296	A	294	ASN	0	-0.034	-0.039	46.280	0.030	0.030	0.000	0.000	0.000	0.000
297	A	295	THR	0	-0.014	-0.003	50.453	0.020	0.020	0.000	0.000	0.000	0.000
298	A	296	ARG	1	0.868	0.931	53.410	5.486	5.486	0.000	0.000	0.000	0.000
299	A	297	LEU	0	0.000	-0.003	50.305	0.067	0.067	0.000	0.000	0.000	0.000
300	A	298	PHE	0	-0.015	-0.029	47.000	0.000	0.000	0.000	0.000	0.000	0.000
301	A	299	ALA	0	-0.062	-0.017	53.193	0.050	0.050	0.000	0.000	0.000	0.000
302	A	300	TYR	0	-0.022	-0.015	56.735	0.103	0.103	0.000	0.000	0.000	0.000
303	A	301	ILE	0	-0.021	0.018	51.484	0.036	0.036	0.000	0.000	0.000	0.000

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