FMO DATABASE

FMODB ID: R8N98

Calculation Name: 1ZBM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBM

Chain ID: A

ChEMBL ID:

UniProt ID: O28569

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	OptAll
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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3717746.276693
FMO2-HF: Nuclear repulsion	3612265.944737
FMO2-HF: Total energy	-105480.331956
FMO2-MP2: Total energy	-105787.535825

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2: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.
-286.331	-279.667	25.058	-12.677	-19.043	-0.123

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.925

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	0	SER	0	-0.018	-0.031	3.680	-5.471	-3.445	-0.002	-1.044	-0.980	0.004
4	A	1	HIS	0	0.003	0.008	2.803	-2.257	-1.508	0.209	-0.199	-0.759	-0.001
5	A	2	LYS	1	0.783	0.912	4.294	24.526	24.646	0.000	-0.021	-0.099	0.000
6	A	3	ILE	0	-0.008	-0.004	8.013	1.228	1.228	0.000	0.000	0.000	0.000
7	A	4	ARG	1	0.800	0.891	10.552	17.140	17.140	0.000	0.000	0.000	0.000
8	A	5	VAL	0	-0.005	-0.007	13.044	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	6	ALA	0	0.002	0.010	15.768	0.625	0.625	0.000	0.000	0.000	0.000
10	A	7	HIS	1	0.776	0.846	18.984	14.972	14.972	0.000	0.000	0.000	0.000
11	A	8	THR	0	0.022	-0.020	22.204	0.118	0.118	0.000	0.000	0.000	0.000
12	A	9	PRO	0	-0.017	0.006	25.865	-0.134	-0.134	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.774	-0.855	27.807	-9.890	-9.890	0.000	0.000	0.000	0.000
14	A	11	ALA	0	0.020	0.004	28.430	-0.343	-0.343	0.000	0.000	0.000	0.000
15	A	12	ASP	-1	-0.816	-0.923	28.913	-11.201	-11.201	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.757	-0.837	23.872	-13.923	-13.923	0.000	0.000	0.000	0.000
17	A	14	ALA	0	-0.017	-0.027	24.197	-0.566	-0.566	0.000	0.000	0.000	0.000
18	A	15	PHE	0	-0.007	-0.003	24.919	-0.327	-0.327	0.000	0.000	0.000	0.000
19	A	16	MET	0	0.015	0.029	22.016	-0.716	-0.716	0.000	0.000	0.000	0.000
20	A	17	PHE	0	0.023	0.005	17.504	-0.980	-0.980	0.000	0.000	0.000	0.000
21	A	18	TYR	0	-0.049	-0.016	20.496	-0.524	-0.524	0.000	0.000	0.000	0.000
22	A	19	ALA	0	0.026	0.015	18.601	-0.187	-0.187	0.000	0.000	0.000	0.000
23	A	20	MET	0	0.040	0.034	14.460	-0.464	-0.464	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.082	-0.051	16.550	-0.349	-0.349	0.000	0.000	0.000	0.000
25	A	22	HIS	1	0.781	0.885	18.827	14.551	14.551	0.000	0.000	0.000	0.000
26	A	23	GLY	0	0.016	0.020	15.396	0.389	0.389	0.000	0.000	0.000	0.000
27	A	24	LYS	1	0.738	0.862	16.336	13.692	13.692	0.000	0.000	0.000	0.000
28	A	25	VAL	0	0.013	0.012	12.354	0.597	0.597	0.000	0.000	0.000	0.000
29	A	26	ASP	-1	-0.936	-0.940	8.636	-30.434	-30.434	0.000	0.000	0.000	0.000
30	A	27	THR	0	-0.013	-0.038	7.368	-1.227	-1.227	0.000	0.000	0.000	0.000
31	A	28	TRP	0	-0.033	-0.013	2.541	-19.099	-12.365	8.461	-3.489	-11.705	-0.035
32	A	29	LEU	0	-0.015	-0.005	4.813	-2.844	-2.844	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.858	-0.920	6.599	-22.518	-22.518	0.000	0.000	0.000	0.000
34	A	31	ILE	0	-0.006	-0.022	8.958	1.199	1.199	0.000	0.000	0.000	0.000
35	A	32	GLU	-1	-0.890	-0.939	11.546	-17.241	-17.241	0.000	0.000	0.000	0.000
36	A	33	HIS	0	0.025	0.013	14.562	0.990	0.990	0.000	0.000	0.000	0.000
37	A	34	VAL	0	-0.025	-0.010	17.527	0.619	0.619	0.000	0.000	0.000	0.000
38	A	35	ILE	0	-0.019	-0.010	20.445	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	36	GLU	-1	-0.771	-0.843	23.900	-11.868	-11.868	0.000	0.000	0.000	0.000
40	A	37	ASP	-1	-0.778	-0.910	26.545	-10.087	-10.087	0.000	0.000	0.000	0.000
41	A	38	ILE	0	0.052	0.029	26.575	-0.179	-0.179	0.000	0.000	0.000	0.000
42	A	39	GLU	-1	-0.734	-0.852	28.365	-9.704	-9.704	0.000	0.000	0.000	0.000
43	A	40	THR	0	-0.057	-0.032	27.421	0.139	0.139	0.000	0.000	0.000	0.000
44	A	41	LEU	0	-0.020	0.004	22.772	-0.133	-0.133	0.000	0.000	0.000	0.000
45	A	42	ASN	0	-0.027	-0.027	25.320	-0.599	-0.599	0.000	0.000	0.000	0.000
46	A	43	ARG	1	0.810	0.883	27.458	9.081	9.081	0.000	0.000	0.000	0.000
47	A	44	LYS	1	0.819	0.892	23.739	12.396	12.396	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.033	0.022	22.845	-0.246	-0.246	0.000	0.000	0.000	0.000
49	A	46	PHE	0	-0.010	0.001	23.667	-0.290	-0.290	0.000	0.000	0.000	0.000
50	A	47	ASN	0	-0.104	-0.047	24.588	0.288	0.288	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.035	-0.017	20.015	-0.296	-0.296	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.819	-0.892	19.089	-14.562	-14.562	0.000	0.000	0.000	0.000
53	A	50	TYR	0	-0.030	-0.035	17.124	-0.662	-0.662	0.000	0.000	0.000	0.000
54	A	51	GLU	-1	-0.761	-0.863	11.570	-19.637	-19.637	0.000	0.000	0.000	0.000
55	A	52	VAL	0	-0.005	-0.011	12.961	-0.389	-0.389	0.000	0.000	0.000	0.000
56	A	53	THR	0	-0.031	-0.026	15.758	0.501	0.501	0.000	0.000	0.000	0.000
57	A	54	ALA	0	0.026	0.030	19.476	0.017	0.017	0.000	0.000	0.000	0.000
58	A	55	ILE	0	-0.024	-0.015	22.268	0.245	0.245	0.000	0.000	0.000	0.000
59	A	56	SER	0	0.048	0.018	25.153	0.223	0.223	0.000	0.000	0.000	0.000
60	A	57	ALA	0	0.038	0.019	28.207	-0.155	-0.155	0.000	0.000	0.000	0.000
61	A	58	HIS	0	-0.028	-0.005	29.331	0.104	0.104	0.000	0.000	0.000	0.000
62	A	59	ALA	0	0.033	0.016	28.418	0.101	0.101	0.000	0.000	0.000	0.000
63	A	60	TYR	0	0.040	0.013	22.533	-0.363	-0.363	0.000	0.000	0.000	0.000
64	A	61	ALA	0	-0.001	-0.002	27.027	-0.200	-0.200	0.000	0.000	0.000	0.000
65	A	62	LEU	0	-0.033	-0.011	29.061	0.311	0.311	0.000	0.000	0.000	0.000
66	A	63	LEU	0	-0.030	-0.012	23.840	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	64	ASP	-1	-0.882	-0.927	23.931	-12.481	-12.481	0.000	0.000	0.000	0.000
68	A	65	ASP	-1	-0.803	-0.879	23.696	-12.710	-12.710	0.000	0.000	0.000	0.000
69	A	66	LYS	1	0.791	0.882	20.755	12.076	12.076	0.000	0.000	0.000	0.000
70	A	67	TYR	0	-0.050	-0.035	17.977	-0.722	-0.722	0.000	0.000	0.000	0.000
71	A	68	ARG	1	0.844	0.918	14.209	20.035	20.035	0.000	0.000	0.000	0.000
72	A	69	ILE	0	0.047	0.020	19.616	-0.507	-0.507	0.000	0.000	0.000	0.000
73	A	70	LEU	0	-0.051	-0.022	14.709	-0.639	-0.639	0.000	0.000	0.000	0.000
74	A	71	SER	0	0.002	-0.015	18.095	0.277	0.277	0.000	0.000	0.000	0.000
75	A	72	ALA	0	0.036	0.033	17.882	0.558	0.558	0.000	0.000	0.000	0.000
76	A	73	GLY	0	0.021	-0.014	19.465	-0.693	-0.693	0.000	0.000	0.000	0.000
77	A	74	ALA	0	-0.046	-0.014	21.774	0.339	0.339	0.000	0.000	0.000	0.000
78	A	75	SER	0	0.038	0.020	24.851	0.060	0.060	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.005	-0.014	28.362	0.113	0.113	0.000	0.000	0.000	0.000
80	A	77	GLY	0	0.033	0.029	31.281	0.005	0.005	0.000	0.000	0.000	0.000
81	A	78	ASP	-1	-0.847	-0.931	34.674	-9.004	-9.004	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.006	0.004	36.687	0.054	0.054	0.000	0.000	0.000	0.000
83	A	80	TYR	0	-0.075	-0.055	33.578	0.256	0.256	0.000	0.000	0.000	0.000
84	A	81	GLY	0	0.047	0.011	37.364	-0.221	-0.221	0.000	0.000	0.000	0.000
85	A	82	PRO	0	-0.036	0.003	36.620	0.103	0.103	0.000	0.000	0.000	0.000
86	A	83	VAL	0	0.005	-0.006	39.020	0.139	0.139	0.000	0.000	0.000	0.000
87	A	84	VAL	0	0.016	0.011	42.672	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	85	VAL	0	-0.042	-0.019	45.188	0.111	0.111	0.000	0.000	0.000	0.000
89	A	86	ALA	0	0.090	0.031	47.414	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	87	LYS	1	0.815	0.873	50.835	5.832	5.832	0.000	0.000	0.000	0.000
91	A	88	SER	0	-0.042	-0.021	53.805	0.099	0.099	0.000	0.000	0.000	0.000
92	A	89	GLU	-1	-0.797	-0.888	54.542	-5.924	-5.924	0.000	0.000	0.000	0.000
93	A	90	ILE	0	-0.051	-0.019	52.356	0.127	0.127	0.000	0.000	0.000	0.000
94	A	91	SER	0	-0.046	-0.069	53.815	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.009	0.012	48.225	-0.083	-0.083	0.000	0.000	0.000	0.000
96	A	93	ASP	-1	-0.773	-0.862	51.528	-5.912	-5.912	0.000	0.000	0.000	0.000
97	A	94	GLY	0	-0.014	-0.014	52.698	0.117	0.117	0.000	0.000	0.000	0.000
98	A	95	LYS	1	0.785	0.920	51.845	5.884	5.884	0.000	0.000	0.000	0.000
99	A	96	ARG	1	0.851	0.920	49.985	6.081	6.081	0.000	0.000	0.000	0.000
100	A	97	ILE	0	0.001	-0.003	45.089	0.007	0.007	0.000	0.000	0.000	0.000
101	A	98	ALA	0	0.011	0.019	44.110	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	99	VAL	0	-0.013	-0.027	40.229	-0.098	-0.098	0.000	0.000	0.000	0.000
103	A	100	PRO	0	0.004	0.002	36.128	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	101	GLY	0	0.037	0.007	35.108	-0.232	-0.232	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.817	0.929	35.941	8.178	8.178	0.000	0.000	0.000	0.000
106	A	103	TYR	0	0.020	-0.012	31.798	0.148	0.148	0.000	0.000	0.000	0.000
107	A	104	THR	0	0.003	0.000	32.257	-0.214	-0.214	0.000	0.000	0.000	0.000
108	A	105	THR	0	-0.027	-0.048	31.289	0.201	0.201	0.000	0.000	0.000	0.000
109	A	106	ALA	0	0.049	0.027	33.979	0.185	0.185	0.000	0.000	0.000	0.000
110	A	107	ASN	0	-0.023	-0.009	36.890	0.396	0.396	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.020	-0.001	35.314	0.184	0.184	0.000	0.000	0.000	0.000
112	A	109	LEU	0	0.020	0.007	37.115	0.161	0.161	0.000	0.000	0.000	0.000
113	A	110	LEU	0	0.021	0.009	40.088	0.177	0.177	0.000	0.000	0.000	0.000
114	A	111	LYS	1	0.813	0.903	37.983	8.422	8.422	0.000	0.000	0.000	0.000
115	A	112	LEU	0	-0.044	-0.020	39.844	0.116	0.116	0.000	0.000	0.000	0.000
116	A	113	ALA	0	-0.034	0.004	43.742	0.126	0.126	0.000	0.000	0.000	0.000
117	A	114	VAL	0	-0.025	-0.021	46.097	0.189	0.189	0.000	0.000	0.000	0.000
118	A	115	GLU	-1	-0.891	-0.938	47.115	-6.632	-6.632	0.000	0.000	0.000	0.000
119	A	116	ASP	-1	-0.926	-0.958	48.271	-6.082	-6.082	0.000	0.000	0.000	0.000
120	A	117	PHE	0	0.001	-0.006	43.915	0.034	0.034	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.909	-0.950	48.577	-6.229	-6.229	0.000	0.000	0.000	0.000
122	A	119	PRO	0	-0.017	-0.008	43.060	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	120	VAL	0	0.008	-0.001	44.618	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	121	GLU	-1	-0.823	-0.895	37.370	-8.455	-8.455	0.000	0.000	0.000	0.000
125	A	122	MET	0	-0.022	-0.002	40.361	0.114	0.114	0.000	0.000	0.000	0.000
126	A	123	PRO	0	0.004	0.010	37.485	-0.162	-0.162	0.000	0.000	0.000	0.000
127	A	124	PHE	0	0.044	-0.006	33.226	0.198	0.198	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.940	-0.962	37.159	-8.204	-8.204	0.000	0.000	0.000	0.000
129	A	126	ARG	1	0.803	0.868	39.144	7.010	7.010	0.000	0.000	0.000	0.000
130	A	127	ILE	0	-0.026	-0.002	40.344	0.222	0.222	0.000	0.000	0.000	0.000
131	A	128	ILE	0	0.019	0.002	42.822	0.167	0.167	0.000	0.000	0.000	0.000
132	A	129	GLN	0	0.021	0.019	45.170	0.083	0.083	0.000	0.000	0.000	0.000
133	A	130	ALA	0	0.031	0.014	46.413	0.158	0.158	0.000	0.000	0.000	0.000
134	A	131	VAL	0	0.009	0.015	47.067	0.138	0.138	0.000	0.000	0.000	0.000
135	A	132	LEU	0	-0.028	-0.016	48.584	0.162	0.162	0.000	0.000	0.000	0.000
136	A	133	ASP	-1	-0.926	-0.968	50.972	-6.109	-6.109	0.000	0.000	0.000	0.000
137	A	134	GLU	-1	-0.910	-0.934	52.830	-5.515	-5.515	0.000	0.000	0.000	0.000
138	A	135	GLU	-1	-0.847	-0.873	48.106	-6.563	-6.563	0.000	0.000	0.000	0.000
139	A	136	VAL	0	-0.067	-0.036	47.643	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	137	ASP	-1	-0.825	-0.905	50.965	-5.961	-5.961	0.000	0.000	0.000	0.000
141	A	138	ALA	0	-0.018	-0.017	48.504	0.028	0.028	0.000	0.000	0.000	0.000
142	A	139	GLY	0	0.023	0.008	45.220	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	140	LEU	0	-0.027	0.000	39.506	0.018	0.018	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.052	-0.027	39.716	-0.171	-0.171	0.000	0.000	0.000	0.000
145	A	142	ILE	0	0.037	0.002	33.307	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	143	HIS	1	0.810	0.913	31.094	9.560	9.560	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.720	-0.841	35.324	-8.775	-8.775	0.000	0.000	0.000	0.000
148	A	145	GLY	0	0.031	0.011	37.143	0.192	0.192	0.000	0.000	0.000	0.000
149	A	146	GLN	0	0.019	0.023	35.913	0.219	0.219	0.000	0.000	0.000	0.000
150	A	147	ILE	0	-0.047	-0.018	38.513	0.135	0.135	0.000	0.000	0.000	0.000
151	A	148	THR	0	-0.038	-0.052	41.663	0.046	0.046	0.000	0.000	0.000	0.000
152	A	149	TYR	0	0.027	0.017	43.676	0.207	0.207	0.000	0.000	0.000	0.000
153	A	150	ALA	0	0.011	0.010	45.885	0.138	0.138	0.000	0.000	0.000	0.000
154	A	151	ASP	-1	-0.828	-0.875	45.306	-6.974	-6.974	0.000	0.000	0.000	0.000
155	A	152	TYR	0	-0.043	-0.022	43.561	0.099	0.099	0.000	0.000	0.000	0.000
156	A	153	GLY	0	-0.027	-0.011	49.920	0.106	0.106	0.000	0.000	0.000	0.000
157	A	154	LEU	0	-0.031	-0.002	47.578	0.092	0.092	0.000	0.000	0.000	0.000
158	A	155	LYS	1	0.823	0.885	50.169	5.879	5.879	0.000	0.000	0.000	0.000
159	A	156	CYS	0	-0.033	-0.004	46.324	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	157	VAL	0	-0.031	-0.020	48.454	0.136	0.136	0.000	0.000	0.000	0.000
161	A	158	LEU	0	0.028	0.013	45.284	0.071	0.071	0.000	0.000	0.000	0.000
162	A	159	ASP	-1	-0.806	-0.902	43.590	-7.686	-7.686	0.000	0.000	0.000	0.000
163	A	160	LEU	0	-0.019	-0.024	40.470	0.034	0.034	0.000	0.000	0.000	0.000
164	A	161	TRP	0	0.013	0.028	37.689	-0.231	-0.231	0.000	0.000	0.000	0.000
165	A	162	ASP	-1	-0.909	-0.961	41.441	-7.129	-7.129	0.000	0.000	0.000	0.000
166	A	163	TRP	0	0.026	0.009	40.904	-0.074	-0.074	0.000	0.000	0.000	0.000
167	A	164	TRP	0	-0.002	-0.016	36.350	0.010	0.010	0.000	0.000	0.000	0.000
168	A	165	SER	0	0.001	0.006	42.012	0.007	0.007	0.000	0.000	0.000	0.000
169	A	166	GLU	-1	-0.978	-0.978	43.309	-6.548	-6.548	0.000	0.000	0.000	0.000
170	A	167	GLN	0	-0.079	-0.024	42.186	0.116	0.116	0.000	0.000	0.000	0.000
171	A	168	VAL	0	-0.054	-0.036	38.704	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	169	LYS	1	0.796	0.890	40.990	7.228	7.228	0.000	0.000	0.000	0.000
173	A	170	LEU	0	-0.023	-0.008	35.047	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	171	PRO	0	0.057	0.040	32.931	0.151	0.151	0.000	0.000	0.000	0.000
175	A	172	LEU	0	0.017	0.018	34.907	-0.036	-0.036	0.000	0.000	0.000	0.000
176	A	173	PRO	0	-0.006	-0.009	30.004	-0.181	-0.181	0.000	0.000	0.000	0.000
177	A	174	LEU	0	-0.019	-0.003	30.723	0.316	0.316	0.000	0.000	0.000	0.000
178	A	175	GLY	0	0.019	0.025	27.835	0.094	0.094	0.000	0.000	0.000	0.000
179	A	176	LEU	0	-0.019	-0.003	23.998	-0.072	-0.072	0.000	0.000	0.000	0.000
180	A	177	ASN	0	0.020	0.005	18.017	0.018	0.018	0.000	0.000	0.000	0.000
181	A	178	ALA	0	0.001	0.010	19.661	0.016	0.016	0.000	0.000	0.000	0.000
182	A	179	ILE	0	-0.007	-0.002	11.938	-0.554	-0.554	0.000	0.000	0.000	0.000
183	A	180	ARG	1	0.773	0.859	14.127	19.473	19.473	0.000	0.000	0.000	0.000
184	A	181	ARG	1	0.827	0.889	14.600	13.209	13.209	0.000	0.000	0.000	0.000
185	A	182	ASP	-1	-0.864	-0.894	14.075	-20.403	-20.403	0.000	0.000	0.000	0.000
186	A	183	LEU	0	-0.014	0.007	9.939	-1.998	-1.998	0.000	0.000	0.000	0.000
187	A	184	SER	0	0.029	0.011	6.029	1.530	1.530	0.000	0.000	0.000	0.000
188	A	185	VAL	0	0.038	-0.002	8.677	-1.087	-1.087	0.000	0.000	0.000	0.000
189	A	186	GLU	-1	-0.892	-0.928	1.651	-104.853	-107.818	16.390	-7.924	-5.500	-0.091
190	A	187	VAL	0	0.050	0.022	4.966	-3.198	-3.198	0.000	0.000	0.000	0.000
191	A	188	GLN	0	-0.023	-0.009	6.772	3.836	3.836	0.000	0.000	0.000	0.000
192	A	189	GLU	-1	-0.847	-0.927	8.869	-21.656	-21.656	0.000	0.000	0.000	0.000
193	A	190	GLU	-1	-0.767	-0.838	5.725	-40.398	-40.398	0.000	0.000	0.000	0.000
194	A	191	PHE	0	0.041	0.003	7.875	2.714	2.714	0.000	0.000	0.000	0.000
195	A	192	LEU	0	-0.050	-0.020	10.961	2.306	2.306	0.000	0.000	0.000	0.000
196	A	193	ARG	1	0.740	0.837	7.480	33.565	33.565	0.000	0.000	0.000	0.000
197	A	194	ALA	0	0.050	0.015	11.139	1.839	1.839	0.000	0.000	0.000	0.000
198	A	195	MET	0	-0.057	-0.022	12.863	1.560	1.560	0.000	0.000	0.000	0.000
199	A	196	ARG	1	0.877	0.933	14.488	20.155	20.155	0.000	0.000	0.000	0.000
200	A	197	GLU	-1	-0.847	-0.923	13.026	-22.023	-22.023	0.000	0.000	0.000	0.000
201	A	198	SER	0	-0.032	-0.040	16.702	0.911	0.911	0.000	0.000	0.000	0.000
202	A	199	ILE	0	-0.037	-0.007	18.614	0.933	0.933	0.000	0.000	0.000	0.000
203	A	200	ALA	0	-0.005	0.002	19.898	0.755	0.755	0.000	0.000	0.000	0.000
204	A	201	PHE	0	0.037	0.014	19.800	0.707	0.707	0.000	0.000	0.000	0.000
205	A	202	ALA	0	0.006	-0.002	21.800	0.645	0.645	0.000	0.000	0.000	0.000
206	A	203	ILE	0	-0.036	-0.021	24.476	0.634	0.634	0.000	0.000	0.000	0.000
207	A	204	GLU	-1	-0.960	-0.978	22.893	-13.144	-13.144	0.000	0.000	0.000	0.000
208	A	205	ASN	0	-0.110	-0.049	24.051	0.649	0.649	0.000	0.000	0.000	0.000
209	A	206	PRO	0	0.040	0.027	27.160	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	207	ASP	-1	-0.822	-0.931	29.369	-9.429	-9.429	0.000	0.000	0.000	0.000
211	A	208	GLU	-1	-0.774	-0.845	25.104	-12.619	-12.619	0.000	0.000	0.000	0.000
212	A	209	ALA	0	0.010	0.007	25.576	-0.135	-0.135	0.000	0.000	0.000	0.000
213	A	210	ILE	0	-0.023	-0.020	27.011	0.001	0.001	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.806	-0.867	30.532	-9.104	-9.104	0.000	0.000	0.000	0.000
215	A	212	TYR	0	-0.024	-0.013	23.919	0.195	0.195	0.000	0.000	0.000	0.000
216	A	213	ALA	0	0.031	0.009	28.459	0.077	0.077	0.000	0.000	0.000	0.000
217	A	214	MET	0	-0.016	0.010	29.666	0.207	0.207	0.000	0.000	0.000	0.000
218	A	215	LYS	1	0.855	0.955	26.213	11.954	11.954	0.000	0.000	0.000	0.000
219	A	216	TYR	0	-0.033	-0.022	26.118	0.109	0.109	0.000	0.000	0.000	0.000
220	A	217	SER	0	-0.027	-0.021	32.276	0.150	0.150	0.000	0.000	0.000	0.000
221	A	218	ARG	1	0.760	0.819	32.288	9.600	9.600	0.000	0.000	0.000	0.000
222	A	219	GLY	0	0.007	0.017	37.472	0.219	0.219	0.000	0.000	0.000	0.000
223	A	220	LEU	0	-0.051	-0.011	36.874	0.170	0.170	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.824	-0.909	39.103	-7.950	-7.950	0.000	0.000	0.000	0.000
225	A	222	ARG	1	0.876	0.868	35.813	8.616	8.616	0.000	0.000	0.000	0.000
226	A	223	GLU	-1	-0.842	-0.900	36.645	-8.669	-8.669	0.000	0.000	0.000	0.000
227	A	224	ARG	1	0.757	0.861	38.249	7.251	7.251	0.000	0.000	0.000	0.000
228	A	225	ALA	0	0.020	0.005	34.879	-0.125	-0.125	0.000	0.000	0.000	0.000
229	A	226	LYS	1	0.790	0.876	33.097	8.615	8.615	0.000	0.000	0.000	0.000
230	A	227	ARG	1	0.918	0.965	33.978	7.788	7.788	0.000	0.000	0.000	0.000
231	A	228	PHE	0	0.009	-0.007	32.541	-0.053	-0.053	0.000	0.000	0.000	0.000
232	A	229	ALA	0	0.012	0.006	30.140	-0.199	-0.199	0.000	0.000	0.000	0.000
233	A	230	MET	0	0.038	0.010	30.412	-0.353	-0.353	0.000	0.000	0.000	0.000
234	A	231	MET	0	-0.090	-0.016	31.734	0.076	0.076	0.000	0.000	0.000	0.000
235	A	232	TYR	0	-0.037	-0.038	29.879	0.046	0.046	0.000	0.000	0.000	0.000
236	A	233	VAL	0	-0.010	0.005	24.980	-0.505	-0.505	0.000	0.000	0.000	0.000
237	A	234	ASN	0	0.014	-0.002	27.138	0.033	0.033	0.000	0.000	0.000	0.000
238	A	235	ASP	-1	-0.855	-0.933	25.903	-11.729	-11.729	0.000	0.000	0.000	0.000
239	A	236	TYR	0	-0.078	-0.067	25.260	-0.560	-0.560	0.000	0.000	0.000	0.000
240	A	237	THR	0	-0.031	0.006	23.202	-0.207	-0.207	0.000	0.000	0.000	0.000
241	A	238	TYR	0	-0.015	-0.009	18.803	-0.910	-0.910	0.000	0.000	0.000	0.000
242	A	239	ASN	0	-0.033	-0.033	19.914	-1.822	-1.822	0.000	0.000	0.000	0.000
243	A	240	MET	0	0.010	0.020	22.053	0.563	0.563	0.000	0.000	0.000	0.000
244	A	241	PRO	0	-0.004	0.015	24.187	-0.258	-0.258	0.000	0.000	0.000	0.000
245	A	242	GLU	-1	-0.824	-0.929	26.875	-10.981	-10.981	0.000	0.000	0.000	0.000
246	A	243	SER	0	-0.048	-0.025	28.901	0.158	0.158	0.000	0.000	0.000	0.000
247	A	244	VAL	0	0.035	0.007	28.202	0.308	0.308	0.000	0.000	0.000	0.000
248	A	245	ASP	-1	-0.852	-0.929	26.010	-12.172	-12.172	0.000	0.000	0.000	0.000
249	A	246	ALA	0	-0.062	-0.034	29.044	0.236	0.236	0.000	0.000	0.000	0.000
250	A	247	ALA	0	-0.003	0.012	32.624	0.282	0.282	0.000	0.000	0.000	0.000
251	A	248	LEU	0	-0.004	-0.009	27.421	0.222	0.222	0.000	0.000	0.000	0.000
252	A	249	LYS	1	0.883	0.936	31.592	9.243	9.243	0.000	0.000	0.000	0.000
253	A	250	LYS	1	0.885	0.942	33.042	8.180	8.180	0.000	0.000	0.000	0.000
254	A	251	LEU	0	0.029	0.009	33.272	0.252	0.252	0.000	0.000	0.000	0.000
255	A	252	TYR	0	-0.032	-0.047	29.202	0.042	0.042	0.000	0.000	0.000	0.000
256	A	253	GLU	-1	-0.828	-0.896	35.133	-8.257	-8.257	0.000	0.000	0.000	0.000
257	A	254	MET	0	-0.046	-0.025	37.978	0.174	0.174	0.000	0.000	0.000	0.000
258	A	255	ALA	0	0.013	0.015	36.948	0.178	0.178	0.000	0.000	0.000	0.000
259	A	256	GLU	-1	-0.945	-0.967	36.534	-8.605	-8.605	0.000	0.000	0.000	0.000
260	A	257	ALA	0	-0.054	-0.028	39.355	0.192	0.192	0.000	0.000	0.000	0.000
261	A	258	LYS	1	0.815	0.904	42.308	7.058	7.058	0.000	0.000	0.000	0.000
262	A	259	GLY	0	-0.013	0.004	41.482	0.103	0.103	0.000	0.000	0.000	0.000
263	A	260	LEU	0	-0.052	-0.023	39.537	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	261	ILE	0	0.007	0.015	35.138	-0.077	-0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)