FMO DATABASE

FMODB ID: 6Y32Z

Calculation Name: 4H05-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H05

Chain ID: A

ChEMBL ID:

UniProt ID: Q9F9M5

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3514292.501701
FMO2-HF: Nuclear repulsion	3410673.152762
FMO2-HF: Total energy	-103619.34894
FMO2-MP2: Total energy	-103923.705147

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.
-29.543	-26.589	29.046	-14.545	-17.455	-0.022

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 : 0 / q_Mulliken : 0.006 / q_NPA : -0.006

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	HIS	0	0.039	0.034	2.677	-13.444	-8.296	3.665	-3.287	-5.526	0.021
4	A	1	MET	0	-0.004	0.018	2.391	-5.547	-2.675	1.349	-1.273	-2.949	0.008
5	A	2	ASP	-1	-0.816	-0.912	3.022	-7.863	-5.580	0.153	-1.350	-1.086	-0.010
6	A	3	ASP	-1	-0.930	-0.968	6.025	0.931	0.931	0.000	0.000	0.000	0.000
7	A	4	ALA	0	0.004	0.021	7.659	-0.214	-0.214	0.000	0.000	0.000	0.000
8	A	5	LEU	0	0.028	0.016	6.591	0.075	0.075	0.000	0.000	0.000	0.000
9	A	6	ARG	1	0.933	0.967	9.872	0.110	0.110	0.000	0.000	0.000	0.000
10	A	7	ALA	0	-0.057	-0.041	11.722	0.042	0.042	0.000	0.000	0.000	0.000
11	A	8	LEU	0	0.005	-0.002	11.405	0.035	0.035	0.000	0.000	0.000	0.000
12	A	9	ARG	1	0.901	0.962	12.813	0.465	0.465	0.000	0.000	0.000	0.000
13	A	10	GLY	0	-0.055	-0.029	15.788	0.037	0.037	0.000	0.000	0.000	0.000
14	A	11	ARG	1	0.830	0.917	13.434	0.551	0.551	0.000	0.000	0.000	0.000
15	A	12	TYR	0	-0.088	-0.060	17.513	0.029	0.029	0.000	0.000	0.000	0.000
16	A	13	PRO	0	0.021	0.022	20.610	0.006	0.006	0.000	0.000	0.000	0.000
17	A	14	GLY	0	-0.028	-0.030	22.214	0.003	0.003	0.000	0.000	0.000	0.000
18	A	15	CYS	0	-0.074	-0.024	20.832	0.015	0.015	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.852	-0.912	20.254	-0.192	-0.192	0.000	0.000	0.000	0.000
20	A	17	TRP	0	-0.030	-0.016	12.368	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	18	VAL	0	-0.003	-0.005	17.898	0.025	0.025	0.000	0.000	0.000	0.000
22	A	19	VAL	0	0.010	0.005	13.764	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.065	-0.035	16.225	0.055	0.055	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.879	-0.935	14.729	-0.424	-0.424	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.910	-0.955	9.799	-0.690	-0.690	0.000	0.000	0.000	0.000
26	A	23	GLY	0	0.040	0.017	9.766	0.053	0.053	0.000	0.000	0.000	0.000
27	A	24	ALA	0	-0.046	-0.029	5.160	-0.430	-0.430	0.000	0.000	0.000	0.000
28	A	25	SER	0	-0.047	-0.018	1.733	0.871	-7.478	18.532	-6.671	-3.512	-0.036
29	A	26	GLY	0	0.028	0.034	4.004	0.103	0.357	0.001	-0.154	-0.102	-0.001
30	A	27	ALA	0	-0.054	-0.048	5.551	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.106	0.062	7.605	0.038	0.038	0.000	0.000	0.000	0.000
32	A	29	VAL	0	0.023	0.029	11.059	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	30	TYR	0	-0.047	-0.057	9.642	0.160	0.160	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.919	0.955	16.292	0.275	0.275	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.046	-0.020	16.383	0.024	0.024	0.000	0.000	0.000	0.000
36	A	33	ARG	1	0.862	0.912	20.481	0.210	0.210	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.060	0.017	23.979	0.010	0.010	0.000	0.000	0.000	0.000
38	A	35	GLY	0	-0.046	-0.026	26.321	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	36	GLY	0	-0.016	0.014	29.869	0.003	0.003	0.000	0.000	0.000	0.000
40	A	37	ARG	1	0.937	0.976	24.469	0.233	0.233	0.000	0.000	0.000	0.000
41	A	38	GLU	-1	-0.847	-0.943	24.670	-0.238	-0.238	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.029	-0.007	20.887	0.006	0.006	0.000	0.000	0.000	0.000
43	A	40	PHE	0	0.035	0.026	19.226	0.020	0.020	0.000	0.000	0.000	0.000
44	A	41	VAL	0	-0.026	-0.024	13.515	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.799	0.896	13.260	0.751	0.751	0.000	0.000	0.000	0.000
46	A	43	VAL	0	-0.026	-0.038	7.148	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	44	ALA	0	0.039	0.028	8.118	0.078	0.078	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.017	-0.012	4.532	-1.011	-0.935	-0.001	-0.007	-0.067	0.000
49	A	46	LEU	0	-0.024	-0.013	5.528	0.539	0.539	0.000	0.000	0.000	0.000
50	A	47	GLY	0	0.063	0.043	6.398	0.130	0.130	0.000	0.000	0.000	0.000
51	A	48	ALA	0	0.011	0.000	8.879	0.270	0.270	0.000	0.000	0.000	0.000
52	A	49	GLY	0	-0.019	-0.012	8.456	0.207	0.207	0.000	0.000	0.000	0.000
53	A	50	VAL	0	0.009	-0.009	9.448	0.213	0.213	0.000	0.000	0.000	0.000
54	A	51	GLY	0	0.001	0.011	12.091	0.185	0.185	0.000	0.000	0.000	0.000
55	A	52	LEU	0	0.035	0.016	10.865	0.119	0.119	0.000	0.000	0.000	0.000
56	A	53	LEU	0	-0.048	-0.021	11.665	0.135	0.135	0.000	0.000	0.000	0.000
57	A	54	GLY	0	0.019	0.017	14.974	0.126	0.126	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.800	-0.882	16.778	-0.638	-0.638	0.000	0.000	0.000	0.000
59	A	56	ALA	0	-0.007	-0.001	17.756	0.079	0.079	0.000	0.000	0.000	0.000
60	A	57	GLU	-1	-0.922	-0.966	19.535	-0.484	-0.484	0.000	0.000	0.000	0.000
61	A	58	ARG	1	0.882	0.943	20.574	0.578	0.578	0.000	0.000	0.000	0.000
62	A	59	LEU	0	0.007	0.004	20.981	0.044	0.044	0.000	0.000	0.000	0.000
63	A	60	VAL	0	-0.040	-0.027	23.501	0.040	0.040	0.000	0.000	0.000	0.000
64	A	61	TRP	0	0.052	0.023	25.783	0.023	0.023	0.000	0.000	0.000	0.000
65	A	62	LEU	0	0.051	0.007	26.096	0.023	0.023	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.043	-0.004	28.286	0.022	0.022	0.000	0.000	0.000	0.000
67	A	64	GLU	-1	-1.030	-1.005	30.078	-0.201	-0.201	0.000	0.000	0.000	0.000
68	A	65	VAL	0	-0.045	-0.031	31.282	0.016	0.016	0.000	0.000	0.000	0.000
69	A	66	GLY	0	-0.013	0.004	33.207	0.012	0.012	0.000	0.000	0.000	0.000
70	A	67	ILE	0	-0.056	-0.018	29.928	0.010	0.010	0.000	0.000	0.000	0.000
71	A	68	PRO	0	-0.022	0.002	30.999	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	69	VAL	0	0.027	0.013	25.523	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	70	PRO	0	-0.012	0.015	23.483	0.018	0.018	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.954	0.977	25.103	0.243	0.243	0.000	0.000	0.000	0.000
75	A	72	VAL	0	0.009	-0.005	20.402	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	73	VAL	0	-0.076	-0.036	20.825	0.036	0.036	0.000	0.000	0.000	0.000
77	A	74	GLU	-1	-0.796	-0.872	16.214	-0.543	-0.543	0.000	0.000	0.000	0.000
78	A	75	GLY	0	0.056	0.021	15.197	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	76	GLY	0	-0.050	-0.012	12.975	0.107	0.107	0.000	0.000	0.000	0.000
80	A	77	GLY	0	-0.007	0.023	8.996	-0.182	-0.182	0.000	0.000	0.000	0.000
81	A	78	ASP	-1	-0.860	-0.942	7.602	-2.180	-2.180	0.000	0.000	0.000	0.000
82	A	79	GLU	-1	-0.767	-0.904	7.547	-2.888	-2.888	0.000	0.000	0.000	0.000
83	A	80	ARG	1	0.742	0.869	1.742	3.696	3.340	3.881	-1.219	-2.306	0.001
84	A	81	VAL	0	-0.010	-0.003	2.222	-2.470	-1.468	1.467	-0.580	-1.889	-0.005
85	A	82	ALA	0	0.014	0.020	4.927	0.944	0.968	-0.001	-0.004	-0.018	0.000
86	A	83	TRP	0	-0.034	-0.057	8.733	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	84	LEU	0	0.031	0.021	11.601	0.090	0.090	0.000	0.000	0.000	0.000
88	A	85	VAL	0	-0.036	-0.018	15.221	0.011	0.011	0.000	0.000	0.000	0.000
89	A	86	THR	0	0.034	0.010	17.885	0.017	0.017	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.916	-0.963	21.278	-0.262	-0.262	0.000	0.000	0.000	0.000
91	A	88	ALA	0	-0.023	-0.003	23.619	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	89	VAL	0	-0.001	0.017	24.537	0.015	0.015	0.000	0.000	0.000	0.000
93	A	90	PRO	0	-0.029	-0.011	26.973	0.005	0.005	0.000	0.000	0.000	0.000
94	A	91	GLY	0	0.027	0.011	29.830	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	92	ARG	1	0.816	0.920	29.662	0.137	0.137	0.000	0.000	0.000	0.000
96	A	93	PRO	0	0.107	0.045	26.335	0.006	0.006	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.001	-0.002	28.713	0.018	0.018	0.000	0.000	0.000	0.000
98	A	95	SER	0	-0.034	-0.004	25.697	0.020	0.020	0.000	0.000	0.000	0.000
99	A	96	ALA	0	0.008	0.016	28.798	0.010	0.010	0.000	0.000	0.000	0.000
100	A	97	ARG	1	0.938	0.983	30.462	0.107	0.107	0.000	0.000	0.000	0.000
101	A	98	TRP	0	0.005	-0.013	32.237	0.012	0.012	0.000	0.000	0.000	0.000
102	A	99	PRO	0	-0.026	-0.019	36.234	0.007	0.007	0.000	0.000	0.000	0.000
103	A	100	ARG	1	1.028	1.014	39.896	0.073	0.073	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.964	-0.996	41.768	-0.089	-0.089	0.000	0.000	0.000	0.000
105	A	102	GLN	0	0.006	-0.016	39.309	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	103	ARG	1	0.858	0.948	37.727	0.099	0.099	0.000	0.000	0.000	0.000
107	A	104	LEU	0	0.043	0.012	38.872	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	105	ASP	-1	-0.863	-0.945	40.743	-0.112	-0.112	0.000	0.000	0.000	0.000
109	A	106	VAL	0	0.003	0.013	34.248	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	107	ALA	0	-0.006	0.007	36.310	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	108	VAL	0	-0.006	-0.011	37.645	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	109	ALA	0	0.023	0.013	36.512	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	110	LEU	0	-0.013	-0.008	31.364	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	111	ALA	0	0.016	0.005	34.805	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	112	GLY	0	-0.009	-0.009	37.272	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	113	LEU	0	-0.012	0.008	30.492	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	114	ALA	0	0.025	0.005	33.484	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	115	ARG	1	0.807	0.911	34.469	0.135	0.135	0.000	0.000	0.000	0.000
119	A	116	SER	0	-0.056	-0.032	35.482	0.005	0.005	0.000	0.000	0.000	0.000
120	A	117	LEU	0	-0.011	-0.004	29.111	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	118	HIS	0	-0.079	-0.044	32.096	0.015	0.015	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.015	0.015	35.830	0.007	0.007	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.033	-0.007	32.530	0.005	0.005	0.000	0.000	0.000	0.000
124	A	121	ASP	-1	-0.809	-0.882	36.442	-0.172	-0.172	0.000	0.000	0.000	0.000
125	A	122	TRP	0	0.027	-0.012	33.494	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	123	GLU	-1	-0.952	-0.971	33.469	-0.177	-0.177	0.000	0.000	0.000	0.000
127	A	124	ARG	1	0.778	0.866	34.607	0.171	0.171	0.000	0.000	0.000	0.000
128	A	125	CYS	0	-0.095	-0.013	29.284	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	126	PRO	0	-0.019	-0.010	26.759	0.003	0.003	0.000	0.000	0.000	0.000
130	A	127	PHE	0	-0.020	-0.006	23.260	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	128	ASP	-1	-0.775	-0.866	25.382	-0.263	-0.263	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.896	0.966	22.710	0.340	0.340	0.000	0.000	0.000	0.000
133	A	130	SER	0	0.016	-0.008	25.891	0.015	0.015	0.000	0.000	0.000	0.000
134	A	131	LEU	0	0.012	0.009	27.444	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	132	ALA	0	-0.083	-0.042	28.456	0.000	0.000	0.000	0.000	0.000	0.000
136	A	133	VAL	0	-0.017	-0.011	22.844	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	134	THR	0	-0.002	-0.017	23.617	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	135	VAL	0	0.024	0.019	24.397	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	136	PRO	0	-0.033	-0.020	23.891	0.001	0.001	0.000	0.000	0.000	0.000
140	A	137	GLN	0	-0.022	-0.022	19.505	0.011	0.011	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.046	0.052	20.636	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	139	ALA	0	0.005	-0.016	22.705	0.014	0.014	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.909	0.950	18.223	0.408	0.408	0.000	0.000	0.000	0.000
144	A	141	ALA	0	0.072	0.061	18.047	0.001	0.001	0.000	0.000	0.000	0.000
145	A	142	VAL	0	0.011	-0.005	19.111	0.033	0.033	0.000	0.000	0.000	0.000
146	A	143	ALA	0	-0.079	-0.026	20.974	0.032	0.032	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.957	-0.998	14.850	-0.415	-0.415	0.000	0.000	0.000	0.000
148	A	145	GLY	0	-0.087	-0.034	16.677	0.028	0.028	0.000	0.000	0.000	0.000
149	A	146	SER	0	-0.044	-0.027	14.697	0.013	0.013	0.000	0.000	0.000	0.000
150	A	147	VAL	0	-0.059	-0.027	16.295	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	148	ASP	-1	-0.855	-0.930	18.431	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	149	LEU	0	-0.041	-0.030	20.002	0.004	0.004	0.000	0.000	0.000	0.000
153	A	150	GLU	-1	-1.038	-1.021	22.005	0.062	0.062	0.000	0.000	0.000	0.000
154	A	151	ASP	-1	-0.993	-0.982	22.502	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	152	LEU	0	-0.012	0.021	24.170	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	153	ASP	-1	-0.835	-0.914	26.465	-0.141	-0.141	0.000	0.000	0.000	0.000
157	A	154	GLU	-1	-0.878	-0.946	29.705	-0.066	-0.066	0.000	0.000	0.000	0.000
158	A	155	GLU	-1	-0.967	-0.967	32.776	-0.104	-0.104	0.000	0.000	0.000	0.000
159	A	156	ARG	1	0.737	0.839	29.951	0.126	0.126	0.000	0.000	0.000	0.000
160	A	157	LYS	1	0.873	0.927	27.653	0.084	0.084	0.000	0.000	0.000	0.000
161	A	158	GLY	0	-0.021	-0.017	28.982	0.006	0.006	0.000	0.000	0.000	0.000
162	A	159	TRP	0	-0.071	-0.034	29.410	0.004	0.004	0.000	0.000	0.000	0.000
163	A	160	SER	0	-0.008	-0.015	27.188	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	161	GLY	0	0.143	0.054	24.553	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.871	-0.925	25.439	-0.083	-0.083	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.761	0.862	28.111	0.078	0.078	0.000	0.000	0.000	0.000
167	A	164	LEU	0	0.076	0.044	25.928	0.002	0.002	0.000	0.000	0.000	0.000
168	A	165	LEU	0	0.027	0.012	26.120	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	166	ALA	0	-0.009	-0.005	28.562	0.000	0.000	0.000	0.000	0.000	0.000
170	A	167	GLU	-1	-0.818	-0.869	31.732	-0.090	-0.090	0.000	0.000	0.000	0.000
171	A	168	LEU	0	-0.005	0.020	27.920	0.000	0.000	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.916	-0.974	30.472	-0.148	-0.148	0.000	0.000	0.000	0.000
173	A	170	ARG	1	0.754	0.868	32.882	0.098	0.098	0.000	0.000	0.000	0.000
174	A	171	THR	0	-0.076	-0.060	34.229	0.002	0.002	0.000	0.000	0.000	0.000
175	A	172	ARG	1	0.916	0.992	31.311	0.175	0.175	0.000	0.000	0.000	0.000
176	A	173	PRO	0	0.015	0.001	34.164	0.009	0.009	0.000	0.000	0.000	0.000
177	A	174	ALA	0	-0.051	-0.027	36.959	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	175	ASP	-1	-0.909	-0.927	38.911	-0.136	-0.136	0.000	0.000	0.000	0.000
179	A	176	GLU	-1	-0.822	-0.932	31.975	-0.226	-0.226	0.000	0.000	0.000	0.000
180	A	177	ASP	-1	-0.842	-0.895	36.378	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.075	-0.029	32.816	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	179	ALA	0	0.015	0.007	33.955	0.011	0.011	0.000	0.000	0.000	0.000
183	A	180	VAL	0	0.007	-0.008	29.856	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	181	CYS	0	-0.033	0.003	29.039	0.015	0.015	0.000	0.000	0.000	0.000
185	A	182	HIS	0	-0.005	-0.013	23.221	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	183	GLY	0	-0.030	-0.025	24.636	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	184	ASP	-1	-0.843	-0.934	20.828	-0.420	-0.420	0.000	0.000	0.000	0.000
188	A	185	LEU	0	0.002	0.016	24.082	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	186	CYS	0	0.047	0.028	23.850	0.027	0.027	0.000	0.000	0.000	0.000
190	A	187	PRO	0	0.005	-0.028	26.906	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	188	ASP	-1	-0.788	-0.912	23.161	-0.257	-0.257	0.000	0.000	0.000	0.000
192	A	189	ASN	0	-0.014	0.009	21.564	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	190	VAL	0	-0.010	-0.005	24.597	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.039	-0.001	25.007	0.013	0.013	0.000	0.000	0.000	0.000
195	A	192	LEU	0	0.031	0.009	29.211	0.005	0.005	0.000	0.000	0.000	0.000
196	A	193	ASP	-1	-0.814	-0.894	32.818	-0.142	-0.142	0.000	0.000	0.000	0.000
197	A	194	PRO	0	-0.065	-0.046	34.126	0.006	0.006	0.000	0.000	0.000	0.000
198	A	195	ARG	1	0.880	0.956	36.566	0.121	0.121	0.000	0.000	0.000	0.000
199	A	196	THR	0	-0.025	-0.041	39.285	0.005	0.005	0.000	0.000	0.000	0.000
200	A	197	CYS	0	-0.027	0.005	36.995	0.003	0.003	0.000	0.000	0.000	0.000
201	A	198	GLU	-1	-0.940	-0.956	36.838	-0.154	-0.154	0.000	0.000	0.000	0.000
202	A	199	VAL	0	0.030	0.002	31.511	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	200	THR	0	-0.074	-0.051	30.713	0.002	0.002	0.000	0.000	0.000	0.000
204	A	201	GLY	0	-0.010	-0.025	28.210	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	202	LEU	0	-0.025	0.003	26.261	0.005	0.005	0.000	0.000	0.000	0.000
206	A	203	ILE	0	-0.022	-0.033	21.096	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	204	ASP	-1	-0.781	-0.885	17.554	-0.614	-0.614	0.000	0.000	0.000	0.000
208	A	205	VAL	0	-0.011	0.006	20.153	0.013	0.013	0.000	0.000	0.000	0.000
209	A	206	GLY	0	0.014	0.003	18.378	0.002	0.002	0.000	0.000	0.000	0.000
210	A	207	ARG	1	0.759	0.858	19.354	0.411	0.411	0.000	0.000	0.000	0.000
211	A	208	VAL	0	0.003	0.013	21.855	0.037	0.037	0.000	0.000	0.000	0.000
212	A	209	GLY	0	-0.016	-0.020	24.311	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	210	ARG	1	0.786	0.906	26.852	0.275	0.275	0.000	0.000	0.000	0.000
214	A	211	ALA	0	0.060	0.014	28.743	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	212	ASP	-1	-0.700	-0.817	30.873	-0.159	-0.159	0.000	0.000	0.000	0.000
216	A	213	ARG	1	0.924	0.954	32.489	0.151	0.151	0.000	0.000	0.000	0.000
217	A	214	HIS	0	-0.040	-0.053	33.576	0.004	0.004	0.000	0.000	0.000	0.000
218	A	215	SER	0	-0.081	-0.068	28.613	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	216	ASP	-1	-0.707	-0.843	28.758	-0.283	-0.283	0.000	0.000	0.000	0.000
220	A	217	LEU	0	-0.049	-0.034	30.696	0.004	0.004	0.000	0.000	0.000	0.000
221	A	218	ALA	0	0.019	0.015	30.925	0.008	0.008	0.000	0.000	0.000	0.000
222	A	219	LEU	0	-0.044	-0.003	25.534	0.010	0.010	0.000	0.000	0.000	0.000
223	A	220	VAL	0	0.052	0.028	29.511	0.007	0.007	0.000	0.000	0.000	0.000
224	A	221	LEU	0	-0.054	-0.038	31.358	0.012	0.012	0.000	0.000	0.000	0.000
225	A	222	ARG	1	0.809	0.894	25.804	0.230	0.230	0.000	0.000	0.000	0.000
226	A	223	GLU	-1	-0.836	-0.908	27.557	-0.193	-0.193	0.000	0.000	0.000	0.000
227	A	224	LEU	0	-0.072	-0.054	31.080	0.012	0.012	0.000	0.000	0.000	0.000
228	A	225	ALA	0	0.003	-0.001	34.514	0.010	0.010	0.000	0.000	0.000	0.000
229	A	226	HIS	0	0.021	0.030	30.202	0.021	0.021	0.000	0.000	0.000	0.000
230	A	227	GLU	-1	-0.952	-0.995	34.888	-0.082	-0.082	0.000	0.000	0.000	0.000
231	A	228	GLU	-1	-0.991	-0.999	33.766	-0.080	-0.080	0.000	0.000	0.000	0.000
232	A	229	ASP	-1	-0.940	-0.953	28.415	-0.148	-0.148	0.000	0.000	0.000	0.000
233	A	230	PRO	0	0.116	0.062	29.314	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	231	TRP	0	-0.133	-0.088	30.324	0.011	0.011	0.000	0.000	0.000	0.000
235	A	232	PHE	0	-0.063	-0.047	31.955	0.001	0.001	0.000	0.000	0.000	0.000
236	A	233	GLY	0	0.104	0.064	36.854	0.009	0.009	0.000	0.000	0.000	0.000
237	A	234	PRO	0	0.003	-0.008	38.987	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	235	GLU	-1	-0.987	-0.997	41.631	-0.082	-0.082	0.000	0.000	0.000	0.000
239	A	236	CYS	0	-0.022	0.007	38.395	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	237	SER	0	0.049	0.043	38.218	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	238	ALA	0	0.013	0.001	39.594	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	239	ALA	0	-0.082	-0.041	41.753	0.000	0.000	0.000	0.000	0.000	0.000
243	A	240	PHE	0	0.043	0.022	34.789	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	241	LEU	0	0.026	0.005	39.729	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	242	ARG	1	0.877	0.946	41.647	0.096	0.096	0.000	0.000	0.000	0.000
246	A	243	GLU	-1	-0.747	-0.841	40.981	-0.123	-0.123	0.000	0.000	0.000	0.000
247	A	244	TYR	0	-0.037	-0.058	36.929	0.003	0.003	0.000	0.000	0.000	0.000
248	A	245	GLY	0	0.054	0.013	40.978	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	246	ARG	1	0.752	0.865	44.220	0.116	0.116	0.000	0.000	0.000	0.000
250	A	247	GLY	0	-0.076	-0.034	43.037	0.003	0.003	0.000	0.000	0.000	0.000
251	A	248	TRP	0	-0.026	-0.026	41.455	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	249	ASP	-1	-0.890	-0.942	43.820	-0.108	-0.108	0.000	0.000	0.000	0.000
253	A	250	GLY	0	-0.024	0.006	44.303	0.005	0.005	0.000	0.000	0.000	0.000
254	A	251	ALA	0	-0.055	-0.027	44.484	0.000	0.000	0.000	0.000	0.000	0.000
255	A	252	VAL	0	0.001	-0.015	39.162	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	253	SER	0	-0.007	-0.015	40.108	0.004	0.004	0.000	0.000	0.000	0.000
257	A	254	GLU	-1	-0.885	-0.959	38.952	-0.121	-0.121	0.000	0.000	0.000	0.000
258	A	255	GLU	-1	-0.898	-0.933	38.221	-0.108	-0.108	0.000	0.000	0.000	0.000
259	A	256	LYS	1	0.816	0.887	36.098	0.141	0.141	0.000	0.000	0.000	0.000
260	A	257	LEU	0	0.014	0.013	34.357	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	258	ALA	0	-0.032	-0.015	33.280	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	259	PHE	0	-0.008	0.007	30.599	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	260	TYR	0	0.026	-0.021	29.424	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	261	ARG	1	0.969	0.986	28.595	0.121	0.121	0.000	0.000	0.000	0.000
265	A	262	LEU	0	0.001	0.023	28.130	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	263	LEU	0	-0.045	-0.042	25.624	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	264	ASP	-1	-0.798	-0.892	23.556	-0.342	-0.342	0.000	0.000	0.000	0.000
268	A	265	GLU	-1	-0.739	-0.853	23.008	-0.170	-0.170	0.000	0.000	0.000	0.000
269	A	266	PHE	0	-0.112	-0.046	22.140	0.008	0.008	0.000	0.000	0.000	0.000
270	A	267	PHE	0	-0.061	-0.021	17.999	-0.088	-0.088	0.000	0.000	0.000	0.000

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