FMO DATABASE

FMODB ID: 37JKL

Calculation Name: 1ZBT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DU64

Base Structure: X-ray

Registration Date: 2023-09-27

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4742095.201288
FMO2-HF: Nuclear repulsion	4611554.703265
FMO2-HF: Total energy	-130540.498023
FMO2-MP2: Total energy	-130922.056281

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.
-212.632	-209.629	2.412	-2.072	-3.342	-0.017

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 : 0.951 / q_NPA : 0.956

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	0.008	0.016	2.859	-1.182	1.790	2.413	-2.065	-3.320	-0.017
4	A	2	ASN	0	0.037	0.025	4.895	-0.810	-0.779	-0.001	-0.007	-0.022	0.000
5	A	3	ILE	0	0.067	0.016	7.968	-1.909	-1.909	0.000	0.000	0.000	0.000
6	A	4	TYR	0	0.004	-0.034	10.502	-0.339	-0.339	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.846	-0.921	6.320	-30.764	-30.764	0.000	0.000	0.000	0.000
8	A	6	GLN	0	-0.078	-0.043	6.094	0.448	0.448	0.000	0.000	0.000	0.000
9	A	7	LEU	0	0.019	0.012	7.710	0.838	0.838	0.000	0.000	0.000	0.000
10	A	8	GLN	0	-0.019	-0.015	10.195	2.089	2.089	0.000	0.000	0.000	0.000
11	A	9	ALA	0	-0.002	0.004	7.084	0.602	0.602	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.050	-0.022	9.171	1.015	1.015	0.000	0.000	0.000	0.000
13	A	11	GLU	-1	-0.789	-0.882	11.851	-15.582	-15.582	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.800	-0.892	11.637	-20.803	-20.803	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.828	0.907	11.600	22.232	22.232	0.000	0.000	0.000	0.000
16	A	14	TYR	0	-0.075	-0.045	13.703	1.177	1.177	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.963	-0.997	16.783	-14.838	-14.838	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-1.022	-0.988	14.483	-18.171	-18.171	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.130	-0.053	16.510	1.176	1.176	0.000	0.000	0.000	0.000
20	A	38	ARG	1	0.963	0.962	20.998	13.167	13.167	0.000	0.000	0.000	0.000
21	A	39	GLU	-1	-0.836	-0.907	16.515	-17.399	-17.399	0.000	0.000	0.000	0.000
22	A	40	GLU	-1	-0.840	-0.931	18.214	-14.347	-14.347	0.000	0.000	0.000	0.000
23	A	41	ALA	0	0.029	0.017	20.534	-0.099	-0.099	0.000	0.000	0.000	0.000
24	A	42	ASN	0	-0.045	-0.030	17.333	0.607	0.607	0.000	0.000	0.000	0.000
25	A	43	SER	0	-0.020	-0.003	16.314	-0.979	-0.979	0.000	0.000	0.000	0.000
26	A	44	ARG	1	0.844	0.907	18.006	12.797	12.797	0.000	0.000	0.000	0.000
27	A	45	GLU	-1	-0.762	-0.866	21.242	-13.086	-13.086	0.000	0.000	0.000	0.000
28	A	46	THR	0	0.008	0.005	14.829	-0.141	-0.141	0.000	0.000	0.000	0.000
29	A	47	VAL	0	0.007	0.001	16.348	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	48	ALA	0	0.005	0.008	18.250	0.284	0.284	0.000	0.000	0.000	0.000
31	A	49	VAL	0	-0.009	0.011	19.615	0.496	0.496	0.000	0.000	0.000	0.000
32	A	50	TYR	0	0.032	0.005	13.559	0.301	0.301	0.000	0.000	0.000	0.000
33	A	51	ARG	1	0.862	0.907	18.131	14.896	14.896	0.000	0.000	0.000	0.000
34	A	52	GLU	-1	-0.928	-0.953	20.408	-11.265	-11.265	0.000	0.000	0.000	0.000
35	A	53	TYR	0	-0.071	-0.080	17.457	0.245	0.245	0.000	0.000	0.000	0.000
36	A	54	LYS	1	0.805	0.879	16.022	17.280	17.280	0.000	0.000	0.000	0.000
37	A	55	GLN	0	0.010	0.020	20.741	0.222	0.222	0.000	0.000	0.000	0.000
38	A	56	VAL	0	-0.012	0.005	24.036	0.417	0.417	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.015	-0.023	20.300	0.359	0.359	0.000	0.000	0.000	0.000
40	A	58	GLN	0	-0.050	-0.007	23.547	-0.262	-0.262	0.000	0.000	0.000	0.000
41	A	59	ASN	0	0.062	0.026	25.419	0.400	0.400	0.000	0.000	0.000	0.000
42	A	60	ILE	0	-0.083	-0.031	25.141	0.409	0.409	0.000	0.000	0.000	0.000
43	A	61	ALA	0	-0.053	-0.033	25.929	0.300	0.300	0.000	0.000	0.000	0.000
44	A	62	ASP	-1	-0.835	-0.930	27.996	-10.018	-10.018	0.000	0.000	0.000	0.000
45	A	63	ALA	0	-0.042	-0.028	30.913	0.338	0.338	0.000	0.000	0.000	0.000
46	A	64	GLN	0	-0.111	-0.063	27.660	0.167	0.167	0.000	0.000	0.000	0.000
47	A	65	GLU	-1	-0.969	-0.957	30.890	-9.415	-9.415	0.000	0.000	0.000	0.000
48	A	66	MET	0	-0.141	-0.063	34.128	0.372	0.372	0.000	0.000	0.000	0.000
49	A	74	PRO	0	-0.006	-0.009	46.414	0.000	0.000	0.000	0.000	0.000	0.000
50	A	75	GLU	-1	-0.887	-0.963	46.197	-6.496	-6.496	0.000	0.000	0.000	0.000
51	A	76	LEU	0	-0.039	-0.028	43.097	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.854	-0.909	40.038	-8.015	-8.015	0.000	0.000	0.000	0.000
53	A	78	GLU	-1	-0.853	-0.925	40.558	-7.509	-7.509	0.000	0.000	0.000	0.000
54	A	79	MET	0	-0.045	-0.017	40.200	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	80	ALA	0	0.067	0.035	37.114	-0.170	-0.170	0.000	0.000	0.000	0.000
56	A	81	LYS	1	0.837	0.918	36.230	7.320	7.320	0.000	0.000	0.000	0.000
57	A	82	GLU	-1	-0.867	-0.938	36.396	-8.357	-8.357	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.906	-0.957	35.060	-8.579	-8.579	0.000	0.000	0.000	0.000
59	A	84	LEU	0	0.015	0.019	30.436	-0.363	-0.363	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.787	0.891	31.527	8.132	8.132	0.000	0.000	0.000	0.000
61	A	86	ASN	0	-0.002	-0.012	31.994	-0.263	-0.263	0.000	0.000	0.000	0.000
62	A	87	SER	0	0.009	0.003	28.826	-0.283	-0.283	0.000	0.000	0.000	0.000
63	A	88	LYS	1	0.912	0.942	27.534	9.776	9.776	0.000	0.000	0.000	0.000
64	A	89	VAL	0	0.003	0.010	27.288	-0.336	-0.336	0.000	0.000	0.000	0.000
65	A	90	ALA	0	0.051	0.040	27.584	-0.237	-0.237	0.000	0.000	0.000	0.000
66	A	91	LYS	1	0.911	0.965	20.877	13.472	13.472	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.921	-0.956	22.986	-12.986	-12.986	0.000	0.000	0.000	0.000
68	A	93	GLU	-1	-0.893	-0.961	23.758	-11.143	-11.143	0.000	0.000	0.000	0.000
69	A	94	TYR	0	-0.064	-0.045	21.314	-0.221	-0.221	0.000	0.000	0.000	0.000
70	A	95	GLU	-1	-0.808	-0.844	18.325	-17.217	-17.217	0.000	0.000	0.000	0.000
71	A	96	GLU	-1	-1.038	-1.016	18.724	-13.438	-13.438	0.000	0.000	0.000	0.000
72	A	97	LYS	1	0.924	0.966	19.889	11.872	11.872	0.000	0.000	0.000	0.000
73	A	98	LEU	0	-0.014	-0.012	15.663	-0.748	-0.748	0.000	0.000	0.000	0.000
74	A	99	ARG	1	0.895	0.958	14.195	15.364	15.364	0.000	0.000	0.000	0.000
75	A	100	PHE	0	0.065	0.019	13.962	-1.331	-1.331	0.000	0.000	0.000	0.000
76	A	101	LEU	0	-0.048	-0.012	15.001	0.057	0.057	0.000	0.000	0.000	0.000
77	A	102	LEU	0	-0.033	-0.021	8.875	0.168	0.168	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.034	0.006	11.016	-1.778	-1.778	0.000	0.000	0.000	0.000
79	A	104	PRO	0	-0.036	-0.009	11.527	0.196	0.196	0.000	0.000	0.000	0.000
80	A	105	LYS	1	0.949	0.972	13.362	19.509	19.509	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.823	-0.917	16.861	-13.956	-13.956	0.000	0.000	0.000	0.000
82	A	107	PRO	0	-0.015	-0.009	18.734	0.102	0.102	0.000	0.000	0.000	0.000
83	A	108	ASN	0	0.014	-0.005	20.320	0.490	0.490	0.000	0.000	0.000	0.000
84	A	109	ASP	-1	-0.820	-0.892	21.075	-13.546	-13.546	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.935	-0.985	22.853	-13.147	-13.147	0.000	0.000	0.000	0.000
86	A	111	LYS	1	0.901	0.979	24.566	12.599	12.599	0.000	0.000	0.000	0.000
87	A	112	ASN	0	0.014	-0.001	27.615	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	113	ILE	0	-0.017	-0.003	30.464	-0.173	-0.173	0.000	0.000	0.000	0.000
89	A	114	ILE	0	-0.001	-0.006	32.879	0.334	0.334	0.000	0.000	0.000	0.000
90	A	115	LEU	0	-0.018	-0.009	35.481	-0.140	-0.140	0.000	0.000	0.000	0.000
91	A	116	GLU	-1	-0.809	-0.920	37.685	-7.583	-7.583	0.000	0.000	0.000	0.000
92	A	117	ILE	0	0.012	0.014	40.027	-0.098	-0.098	0.000	0.000	0.000	0.000
93	A	118	ARG	1	0.853	0.926	41.246	7.576	7.576	0.000	0.000	0.000	0.000
94	A	119	GLY	0	0.021	0.023	45.510	-0.074	-0.074	0.000	0.000	0.000	0.000
95	A	120	ALA	0	-0.024	-0.014	45.828	0.031	0.031	0.000	0.000	0.000	0.000
96	A	121	ALA	0	-0.013	-0.008	47.907	0.156	0.156	0.000	0.000	0.000	0.000
97	A	122	GLY	0	0.068	0.010	49.901	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	123	GLY	0	-0.008	0.009	52.664	0.115	0.115	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.860	-0.944	53.516	-5.629	-5.629	0.000	0.000	0.000	0.000
100	A	125	GLU	-1	-0.852	-0.938	53.055	-6.045	-6.045	0.000	0.000	0.000	0.000
101	A	126	ALA	0	-0.012	-0.003	49.432	-0.113	-0.113	0.000	0.000	0.000	0.000
102	A	127	ALA	0	0.019	0.008	49.179	-0.126	-0.126	0.000	0.000	0.000	0.000
103	A	128	LEU	0	-0.014	-0.009	50.374	-0.077	-0.077	0.000	0.000	0.000	0.000
104	A	129	PHE	0	-0.007	0.002	43.746	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.031	0.017	45.650	-0.158	-0.158	0.000	0.000	0.000	0.000
106	A	131	GLY	0	0.006	0.000	45.820	-0.122	-0.122	0.000	0.000	0.000	0.000
107	A	132	ASP	-1	-0.833	-0.916	46.981	-6.551	-6.551	0.000	0.000	0.000	0.000
108	A	133	LEU	0	-0.022	-0.021	41.207	-0.112	-0.112	0.000	0.000	0.000	0.000
109	A	134	LEU	0	-0.003	0.014	42.222	-0.169	-0.169	0.000	0.000	0.000	0.000
110	A	135	ASN	0	0.010	-0.002	43.204	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	136	MET	0	-0.021	0.020	38.960	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	137	TYR	0	-0.032	-0.066	36.501	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	138	GLN	0	-0.008	-0.005	39.296	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	139	LYS	1	0.905	0.961	41.641	6.915	6.915	0.000	0.000	0.000	0.000
115	A	140	TYR	0	-0.029	0.001	32.214	-0.055	-0.055	0.000	0.000	0.000	0.000
116	A	141	ALA	0	0.014	-0.009	36.667	-0.171	-0.171	0.000	0.000	0.000	0.000
117	A	142	GLU	-1	-0.988	-0.985	37.652	-7.569	-7.569	0.000	0.000	0.000	0.000
118	A	143	ASN	0	-0.016	-0.020	37.603	-0.119	-0.119	0.000	0.000	0.000	0.000
119	A	144	GLN	0	-0.034	-0.009	32.175	-0.351	-0.351	0.000	0.000	0.000	0.000
120	A	145	GLY	0	-0.028	0.001	34.116	-0.235	-0.235	0.000	0.000	0.000	0.000
121	A	146	TRP	0	-0.032	-0.011	30.620	0.107	0.107	0.000	0.000	0.000	0.000
122	A	147	LYS	1	0.894	0.953	36.206	8.162	8.162	0.000	0.000	0.000	0.000
123	A	148	PHE	0	0.040	0.004	37.902	-0.137	-0.137	0.000	0.000	0.000	0.000
124	A	149	GLU	-1	-0.944	-0.976	40.356	-7.575	-7.575	0.000	0.000	0.000	0.000
125	A	150	VAL	0	0.019	0.003	42.072	-0.119	-0.119	0.000	0.000	0.000	0.000
126	A	151	MET	0	-0.066	-0.012	40.864	0.076	0.076	0.000	0.000	0.000	0.000
127	A	152	GLU	-1	-0.755	-0.894	44.698	-6.270	-6.270	0.000	0.000	0.000	0.000
128	A	153	ALA	0	0.027	0.015	46.467	-0.146	-0.146	0.000	0.000	0.000	0.000
129	A	154	SER	0	-0.005	0.021	48.942	0.189	0.189	0.000	0.000	0.000	0.000
130	A	155	ALA	0	0.053	0.022	51.614	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	156	ASN	0	-0.016	-0.018	53.976	0.091	0.091	0.000	0.000	0.000	0.000
132	A	157	GLY	0	-0.023	-0.010	56.357	0.089	0.089	0.000	0.000	0.000	0.000
133	A	158	VAL	0	-0.013	-0.013	57.989	0.108	0.108	0.000	0.000	0.000	0.000
134	A	159	GLY	0	0.010	0.010	56.380	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	160	GLY	0	-0.010	0.000	53.115	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	161	LEU	0	-0.017	-0.008	47.156	0.096	0.096	0.000	0.000	0.000	0.000
137	A	162	LYS	1	0.868	0.928	49.742	5.900	5.900	0.000	0.000	0.000	0.000
138	A	163	GLU	-1	-0.898	-0.967	45.865	-6.925	-6.925	0.000	0.000	0.000	0.000
139	A	164	VAL	0	-0.023	-0.003	43.637	0.149	0.149	0.000	0.000	0.000	0.000
140	A	165	VAL	0	0.058	0.032	40.700	-0.145	-0.145	0.000	0.000	0.000	0.000
141	A	166	ALA	0	-0.018	-0.017	40.579	0.179	0.179	0.000	0.000	0.000	0.000
142	A	167	MET	0	-0.001	0.004	36.587	-0.187	-0.187	0.000	0.000	0.000	0.000
143	A	168	VAL	0	-0.036	-0.006	34.996	0.184	0.184	0.000	0.000	0.000	0.000
144	A	169	SER	0	-0.004	-0.007	33.539	-0.293	-0.293	0.000	0.000	0.000	0.000
145	A	170	GLY	0	0.023	0.001	32.297	0.290	0.290	0.000	0.000	0.000	0.000
146	A	171	GLN	0	0.019	0.023	24.716	0.045	0.045	0.000	0.000	0.000	0.000
147	A	172	SER	0	0.003	-0.005	24.565	-0.105	-0.105	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.033	0.058	26.719	-0.055	-0.055	0.000	0.000	0.000	0.000
149	A	174	TYR	0	0.039	0.002	25.204	0.390	0.390	0.000	0.000	0.000	0.000
150	A	175	SER	0	-0.086	-0.068	23.888	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	176	LYS	1	0.901	0.965	25.480	11.922	11.922	0.000	0.000	0.000	0.000
152	A	177	LEU	0	0.034	0.005	28.574	0.290	0.290	0.000	0.000	0.000	0.000
153	A	178	LYS	1	0.848	0.920	22.245	13.663	13.663	0.000	0.000	0.000	0.000
154	A	179	TYR	0	-0.047	-0.031	24.116	0.157	0.157	0.000	0.000	0.000	0.000
155	A	180	GLU	-1	-0.760	-0.849	30.459	-8.881	-8.881	0.000	0.000	0.000	0.000
156	A	181	SER	0	0.003	0.011	32.240	0.407	0.407	0.000	0.000	0.000	0.000
157	A	182	GLY	0	0.059	0.029	34.172	-0.181	-0.181	0.000	0.000	0.000	0.000
158	A	183	ALA	0	-0.042	-0.006	36.862	0.218	0.218	0.000	0.000	0.000	0.000
159	A	184	HIS	0	0.002	0.030	37.251	0.079	0.079	0.000	0.000	0.000	0.000
160	A	185	ARG	1	0.836	0.894	41.506	7.316	7.316	0.000	0.000	0.000	0.000
161	A	186	VAL	0	0.054	0.025	44.511	-0.069	-0.069	0.000	0.000	0.000	0.000
162	A	187	GLN	0	-0.043	-0.029	47.230	0.025	0.025	0.000	0.000	0.000	0.000
163	A	188	ARG	1	0.854	0.901	49.893	6.211	6.211	0.000	0.000	0.000	0.000
164	A	189	VAL	0	0.008	0.031	52.747	0.035	0.035	0.000	0.000	0.000	0.000
165	A	190	PRO	0	0.004	0.007	56.266	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	191	VAL	0	0.053	0.015	57.182	0.075	0.075	0.000	0.000	0.000	0.000
167	A	192	THR	0	-0.038	-0.022	59.585	0.116	0.116	0.000	0.000	0.000	0.000
168	A	193	GLU	-1	-0.888	-0.922	60.236	-5.102	-5.102	0.000	0.000	0.000	0.000
169	A	194	SER	0	-0.008	-0.015	62.204	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	195	GLN	0	-0.027	-0.030	64.055	0.024	0.024	0.000	0.000	0.000	0.000
171	A	196	GLY	0	0.014	0.016	60.736	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	197	ARG	1	0.866	0.946	59.285	5.000	5.000	0.000	0.000	0.000	0.000
173	A	198	VAL	0	0.011	0.002	52.682	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	199	HIS	0	-0.014	-0.001	53.987	0.046	0.046	0.000	0.000	0.000	0.000
175	A	200	THR	0	-0.028	-0.032	48.681	-0.146	-0.146	0.000	0.000	0.000	0.000
176	A	201	SER	0	-0.033	-0.016	49.537	0.127	0.127	0.000	0.000	0.000	0.000
177	A	202	THR	0	-0.052	-0.020	43.904	-0.163	-0.163	0.000	0.000	0.000	0.000
178	A	203	ALA	0	0.022	0.033	44.472	0.161	0.161	0.000	0.000	0.000	0.000
179	A	204	THR	0	-0.024	-0.016	41.044	-0.115	-0.115	0.000	0.000	0.000	0.000
180	A	205	VAL	0	0.004	0.001	36.691	0.138	0.138	0.000	0.000	0.000	0.000
181	A	206	LEU	0	-0.017	-0.001	34.571	-0.108	-0.108	0.000	0.000	0.000	0.000
182	A	207	VAL	0	0.005	0.002	31.301	0.181	0.181	0.000	0.000	0.000	0.000
183	A	208	MET	0	-0.008	0.012	31.652	-0.133	-0.133	0.000	0.000	0.000	0.000
184	A	209	PRO	0	0.050	0.021	27.703	0.171	0.171	0.000	0.000	0.000	0.000
185	A	210	GLU	-1	-0.877	-0.955	30.215	-9.075	-9.075	0.000	0.000	0.000	0.000
186	A	211	VAL	0	0.000	0.007	30.184	-0.311	-0.311	0.000	0.000	0.000	0.000
187	A	212	GLU	-1	-0.947	-0.979	30.547	-9.198	-9.198	0.000	0.000	0.000	0.000
188	A	213	GLU	-1	-1.007	-1.009	32.729	-8.206	-8.206	0.000	0.000	0.000	0.000
189	A	214	VAL	0	-0.007	-0.023	30.846	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	215	GLU	-1	-0.930	-0.963	27.564	-11.324	-11.324	0.000	0.000	0.000	0.000
191	A	216	TYR	0	-0.033	-0.016	29.656	-0.246	-0.246	0.000	0.000	0.000	0.000
192	A	217	GLU	-1	-0.887	-0.939	32.355	-8.253	-8.253	0.000	0.000	0.000	0.000
193	A	218	ILE	0	-0.043	-0.029	35.255	0.004	0.004	0.000	0.000	0.000	0.000
194	A	219	ASP	-1	-0.794	-0.891	38.336	-7.256	-7.256	0.000	0.000	0.000	0.000
195	A	220	PRO	0	-0.003	-0.022	40.981	0.104	0.104	0.000	0.000	0.000	0.000
196	A	221	LYS	1	0.862	0.931	44.339	7.125	7.125	0.000	0.000	0.000	0.000
197	A	222	ASP	-1	-0.881	-0.922	40.837	-7.462	-7.462	0.000	0.000	0.000	0.000
198	A	223	LEU	0	-0.065	-0.038	42.042	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	224	ARG	1	0.899	0.961	45.552	6.156	6.156	0.000	0.000	0.000	0.000
200	A	225	VAL	0	-0.016	-0.018	47.350	-0.078	-0.078	0.000	0.000	0.000	0.000
201	A	226	ASP	-1	-0.882	-0.931	49.895	-5.854	-5.854	0.000	0.000	0.000	0.000
202	A	227	ILE	0	-0.004	-0.008	52.577	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	228	TYR	0	-0.033	-0.033	53.065	0.112	0.112	0.000	0.000	0.000	0.000
204	A	229	HIS	0	-0.025	-0.021	57.103	-0.073	-0.073	0.000	0.000	0.000	0.000
205	A	230	ALA	0	0.030	0.027	57.146	0.069	0.069	0.000	0.000	0.000	0.000
206	A	240	LYS	1	1.003	0.993	62.499	5.107	5.107	0.000	0.000	0.000	0.000
207	A	241	VAL	0	-0.025	-0.012	57.865	0.029	0.029	0.000	0.000	0.000	0.000
208	A	242	ALA	0	0.003	0.020	58.037	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	243	THR	0	-0.004	-0.034	54.922	-0.037	-0.037	0.000	0.000	0.000	0.000
210	A	244	ALA	0	0.050	0.065	53.406	-0.123	-0.123	0.000	0.000	0.000	0.000
211	A	245	VAL	0	-0.029	-0.021	48.805	0.071	0.071	0.000	0.000	0.000	0.000
212	A	246	ARG	1	0.827	0.933	49.445	5.926	5.926	0.000	0.000	0.000	0.000
213	A	247	ILE	0	-0.002	0.000	44.163	0.079	0.079	0.000	0.000	0.000	0.000
214	A	248	ILE	0	-0.018	-0.027	45.843	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	249	HIS	0	0.041	0.003	38.747	0.032	0.032	0.000	0.000	0.000	0.000
216	A	250	LEU	0	-0.037	-0.034	43.274	0.020	0.020	0.000	0.000	0.000	0.000
217	A	251	PRO	0	0.012	0.012	40.265	0.079	0.079	0.000	0.000	0.000	0.000
218	A	252	THR	0	0.035	0.030	38.202	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	253	ASN	0	-0.066	-0.024	41.441	0.138	0.138	0.000	0.000	0.000	0.000
220	A	254	ILE	0	-0.001	0.030	38.602	0.109	0.109	0.000	0.000	0.000	0.000
221	A	255	LYS	1	0.926	0.967	42.877	6.438	6.438	0.000	0.000	0.000	0.000
222	A	256	VAL	0	-0.010	-0.005	42.405	-0.049	-0.049	0.000	0.000	0.000	0.000
223	A	257	GLU	-1	-0.886	-0.955	45.731	-6.085	-6.085	0.000	0.000	0.000	0.000
224	A	258	MET	0	-0.012	0.024	45.784	-0.101	-0.101	0.000	0.000	0.000	0.000
225	A	259	GLN	0	-0.070	-0.060	49.142	0.161	0.161	0.000	0.000	0.000	0.000
226	A	260	GLU	-1	-0.896	-0.942	49.895	-6.305	-6.305	0.000	0.000	0.000	0.000
227	A	261	GLU	-1	-0.826	-0.890	48.396	-6.481	-6.481	0.000	0.000	0.000	0.000
228	A	262	ARG	1	0.916	0.944	52.072	5.648	5.648	0.000	0.000	0.000	0.000
229	A	263	THR	0	-0.013	-0.013	51.878	0.072	0.072	0.000	0.000	0.000	0.000
230	A	264	GLN	0	0.063	0.021	52.035	-0.135	-0.135	0.000	0.000	0.000	0.000
231	A	265	GLN	0	-0.065	-0.014	46.714	0.073	0.073	0.000	0.000	0.000	0.000
232	A	266	LYS	1	0.923	0.963	47.602	6.527	6.527	0.000	0.000	0.000	0.000
233	A	267	ASN	0	0.004	-0.016	47.036	-0.215	-0.215	0.000	0.000	0.000	0.000
234	A	268	ARG	1	0.956	0.973	45.198	6.775	6.775	0.000	0.000	0.000	0.000
235	A	269	ASP	-1	-0.841	-0.926	43.318	-7.264	-7.264	0.000	0.000	0.000	0.000
236	A	270	LYS	1	0.818	0.892	42.305	6.636	6.636	0.000	0.000	0.000	0.000
237	A	271	ALA	0	0.035	0.005	42.436	-0.148	-0.148	0.000	0.000	0.000	0.000
238	A	272	MET	0	-0.012	-0.012	40.342	-0.086	-0.086	0.000	0.000	0.000	0.000
239	A	273	LYS	1	0.894	0.956	35.992	8.480	8.480	0.000	0.000	0.000	0.000
240	A	274	ILE	0	0.034	0.026	37.414	-0.216	-0.216	0.000	0.000	0.000	0.000
241	A	275	ILE	0	-0.043	-0.015	38.565	-0.101	-0.101	0.000	0.000	0.000	0.000
242	A	276	ARG	1	0.942	0.985	34.554	8.442	8.442	0.000	0.000	0.000	0.000
243	A	277	ALA	0	0.050	0.029	33.733	-0.207	-0.207	0.000	0.000	0.000	0.000
244	A	278	ARG	1	0.922	0.955	33.968	7.507	7.507	0.000	0.000	0.000	0.000
245	A	279	VAL	0	-0.064	-0.025	35.331	-0.045	-0.045	0.000	0.000	0.000	0.000
246	A	280	ALA	0	0.040	0.017	30.687	-0.113	-0.113	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.874	-0.931	30.926	-9.928	-9.928	0.000	0.000	0.000	0.000
248	A	282	HIS	0	-0.056	-0.033	31.903	0.026	0.026	0.000	0.000	0.000	0.000
249	A	283	PHE	0	-0.026	-0.026	31.420	0.080	0.080	0.000	0.000	0.000	0.000
250	A	284	ALA	0	0.035	0.022	27.330	-0.220	-0.220	0.000	0.000	0.000	0.000
251	A	285	GLN	0	0.016	0.005	27.919	-0.458	-0.458	0.000	0.000	0.000	0.000
252	A	286	ILE	0	0.010	0.008	30.175	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	287	ALA	0	0.003	0.012	26.249	-0.089	-0.089	0.000	0.000	0.000	0.000
254	A	288	GLN	0	-0.085	-0.043	25.354	-0.726	-0.726	0.000	0.000	0.000	0.000
255	A	289	ASP	-1	-0.901	-0.957	26.499	-10.187	-10.187	0.000	0.000	0.000	0.000
256	A	290	GLU	-1	-0.986	-0.992	27.700	-10.406	-10.406	0.000	0.000	0.000	0.000
257	A	291	GLN	0	-0.051	-0.010	21.687	0.051	0.051	0.000	0.000	0.000	0.000
258	A	292	ASP	-1	-0.907	-0.962	24.022	-11.460	-11.460	0.000	0.000	0.000	0.000
259	A	293	ALA	0	-0.058	-0.027	26.357	0.083	0.083	0.000	0.000	0.000	0.000
260	A	294	GLU	-1	-0.914	-0.940	20.906	-13.899	-13.899	0.000	0.000	0.000	0.000
261	A	295	ARG	1	0.749	0.865	21.116	13.429	13.429	0.000	0.000	0.000	0.000
262	A	296	LYS	1	0.842	0.932	21.001	11.549	11.549	0.000	0.000	0.000	0.000
263	A	297	SER	0	0.012	0.002	18.874	0.168	0.168	0.000	0.000	0.000	0.000
264	A	298	THR	0	-0.021	-0.012	20.889	-0.261	-0.261	0.000	0.000	0.000	0.000
265	A	299	VAL	0	0.006	0.025	24.038	0.304	0.304	0.000	0.000	0.000	0.000
266	A	300	GLY	0	-0.034	-0.030	26.819	0.296	0.296	0.000	0.000	0.000	0.000
267	A	301	THR	0	-0.014	-0.008	29.112	-0.244	-0.244	0.000	0.000	0.000	0.000
268	A	302	GLY	0	0.075	0.050	29.706	-0.215	-0.215	0.000	0.000	0.000	0.000
269	A	303	ASP	-1	-0.838	-0.925	30.423	-8.370	-8.370	0.000	0.000	0.000	0.000
270	A	304	ARG	1	0.846	0.915	31.001	9.644	9.644	0.000	0.000	0.000	0.000
271	A	305	SER	0	-0.110	-0.053	35.869	0.249	0.249	0.000	0.000	0.000	0.000
272	A	306	GLU	-1	-0.859	-0.914	35.675	-8.001	-8.001	0.000	0.000	0.000	0.000
273	A	307	ARG	1	0.881	0.931	37.863	7.414	7.414	0.000	0.000	0.000	0.000
274	A	308	ILE	0	0.017	0.025	34.329	-0.067	-0.067	0.000	0.000	0.000	0.000
275	A	309	ARG	1	0.782	0.873	33.699	8.889	8.889	0.000	0.000	0.000	0.000
276	A	310	THR	0	-0.082	-0.070	38.904	0.302	0.302	0.000	0.000	0.000	0.000
277	A	311	TYR	0	0.001	-0.010	39.564	-0.096	-0.096	0.000	0.000	0.000	0.000
278	A	312	ASN	0	-0.035	-0.046	44.418	0.219	0.219	0.000	0.000	0.000	0.000
279	A	313	PHE	0	0.087	0.022	47.487	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	314	PRO	0	-0.050	-0.019	50.012	0.022	0.022	0.000	0.000	0.000	0.000
281	A	315	GLN	0	0.006	0.016	48.132	-0.083	-0.083	0.000	0.000	0.000	0.000
282	A	316	ASN	0	0.037	0.027	46.884	-0.100	-0.100	0.000	0.000	0.000	0.000
283	A	317	ARG	1	0.883	0.938	43.229	6.974	6.974	0.000	0.000	0.000	0.000
284	A	318	VAL	0	0.029	0.019	38.992	0.102	0.102	0.000	0.000	0.000	0.000
285	A	319	THR	0	-0.031	-0.036	38.899	0.016	0.016	0.000	0.000	0.000	0.000
286	A	320	ASP	-1	-0.701	-0.839	33.603	-9.352	-9.352	0.000	0.000	0.000	0.000
287	A	321	HIS	0	-0.040	-0.004	35.541	0.120	0.120	0.000	0.000	0.000	0.000
288	A	322	ARG	1	0.802	0.889	30.972	9.759	9.759	0.000	0.000	0.000	0.000
289	A	323	ILE	0	0.024	0.028	29.105	-0.196	-0.196	0.000	0.000	0.000	0.000
290	A	324	GLY	0	-0.037	-0.003	31.719	0.003	0.003	0.000	0.000	0.000	0.000
291	A	325	LEU	0	0.043	0.045	33.242	0.112	0.112	0.000	0.000	0.000	0.000
292	A	326	THR	0	-0.042	-0.037	35.683	0.261	0.261	0.000	0.000	0.000	0.000
293	A	327	LEU	0	0.049	0.038	36.166	0.014	0.014	0.000	0.000	0.000	0.000
294	A	328	GLN	0	-0.089	-0.043	40.328	0.179	0.179	0.000	0.000	0.000	0.000
295	A	329	LYS	1	0.951	0.970	38.750	8.245	8.245	0.000	0.000	0.000	0.000
296	A	330	LEU	0	-0.003	0.013	43.203	-0.066	-0.066	0.000	0.000	0.000	0.000
297	A	331	ASP	-1	-0.847	-0.927	44.372	-6.941	-6.941	0.000	0.000	0.000	0.000
298	A	332	SER	0	-0.028	-0.019	42.471	-0.070	-0.070	0.000	0.000	0.000	0.000
299	A	333	ILE	0	0.038	0.036	38.956	-0.092	-0.092	0.000	0.000	0.000	0.000
300	A	334	LEU	0	0.005	-0.013	41.376	-0.069	-0.069	0.000	0.000	0.000	0.000
301	A	335	SER	0	-0.135	-0.073	43.720	0.060	0.060	0.000	0.000	0.000	0.000
302	A	336	GLY	0	0.040	-0.004	40.588	0.042	0.042	0.000	0.000	0.000	0.000
303	A	337	LYS	1	0.823	0.932	38.736	7.538	7.538	0.000	0.000	0.000	0.000
304	A	338	LEU	0	0.015	-0.014	35.223	0.053	0.053	0.000	0.000	0.000	0.000
305	A	339	ASP	-1	-0.777	-0.900	32.628	-9.839	-9.839	0.000	0.000	0.000	0.000
306	A	340	GLU	-1	-0.846	-0.911	32.017	-8.933	-8.933	0.000	0.000	0.000	0.000
307	A	341	VAL	0	-0.042	-0.028	32.574	-0.156	-0.156	0.000	0.000	0.000	0.000
308	A	342	ILE	0	-0.004	-0.003	29.135	-0.194	-0.194	0.000	0.000	0.000	0.000
309	A	343	ASP	-1	-0.880	-0.953	27.930	-11.389	-11.389	0.000	0.000	0.000	0.000
310	A	344	ALA	0	-0.047	-0.012	27.435	-0.392	-0.392	0.000	0.000	0.000	0.000
311	A	345	LEU	0	-0.047	-0.030	27.807	-0.292	-0.292	0.000	0.000	0.000	0.000
312	A	346	ILE	0	0.019	0.012	23.277	-0.394	-0.394	0.000	0.000	0.000	0.000
313	A	347	LEU	0	0.053	0.039	22.672	-0.650	-0.650	0.000	0.000	0.000	0.000
314	A	348	TYR	0	-0.005	0.014	23.263	-0.387	-0.387	0.000	0.000	0.000	0.000
315	A	349	ASP	-1	-0.795	-0.913	22.472	-13.983	-13.983	0.000	0.000	0.000	0.000
316	A	350	GLN	0	-0.063	-0.026	19.015	-0.307	-0.307	0.000	0.000	0.000	0.000
317	A	351	THR	0	-0.020	-0.037	18.630	-0.949	-0.949	0.000	0.000	0.000	0.000
318	A	352	GLN	0	0.036	0.015	19.715	0.152	0.152	0.000	0.000	0.000	0.000
319	A	353	LYS	1	0.892	0.936	16.438	14.750	14.750	0.000	0.000	0.000	0.000
320	A	354	LEU	0	-0.056	-0.017	14.256	-1.116	-1.116	0.000	0.000	0.000	0.000
321	A	355	GLU	-1	-0.976	-0.987	15.100	-15.288	-15.288	0.000	0.000	0.000	0.000
322	A	356	GLU	-1	-0.831	-0.947	16.797	-14.988	-14.988	0.000	0.000	0.000	0.000
323	A	357	LEU	0	-0.097	-0.021	9.233	-0.866	-0.866	0.000	0.000	0.000	0.000
324	A	358	ASN	0	-0.045	-0.013	12.187	-2.888	-2.888	0.000	0.000	0.000	0.000

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