FMO DATABASE

FMODB ID: 2NKQR

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	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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3512133.604453
FMO2-HF: Nuclear repulsion	3408515.955652
FMO2-HF: Total energy	-103617.648801
FMO2-MP2: Total energy	-103922.082728

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.
-20.188	-25.176	35.977	-14.155	-16.834	-0.018

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 : 0.017 / q_NPA : 0.004

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	0.097	0.054	2.685	-12.282	-7.071	3.146	-2.776	-5.582	0.021
4	A	1	MET	0	-0.019	0.009	2.275	-5.081	-2.565	1.507	-1.267	-2.755	0.007
5	A	2	ASP	-1	-0.861	-0.927	4.007	-3.989	-3.468	0.003	-0.142	-0.382	0.000
6	A	3	ASP	-1	-0.972	-0.986	5.830	0.323	0.323	0.000	0.000	0.000	0.000
7	A	4	ALA	0	-0.016	0.010	7.491	-0.139	-0.139	0.000	0.000	0.000	0.000
8	A	5	LEU	0	0.048	0.025	6.784	0.095	0.095	0.000	0.000	0.000	0.000
9	A	6	ARG	1	0.932	0.966	9.768	0.211	0.211	0.000	0.000	0.000	0.000
10	A	7	ALA	0	-0.058	-0.042	11.582	0.054	0.054	0.000	0.000	0.000	0.000
11	A	8	LEU	0	0.007	-0.001	11.376	0.045	0.045	0.000	0.000	0.000	0.000
12	A	9	ARG	1	0.930	0.967	12.779	0.373	0.373	0.000	0.000	0.000	0.000
13	A	10	GLY	0	-0.055	-0.028	15.714	0.038	0.038	0.000	0.000	0.000	0.000
14	A	11	ARG	1	0.854	0.931	13.994	0.542	0.542	0.000	0.000	0.000	0.000
15	A	12	TYR	0	-0.114	-0.092	17.667	0.030	0.030	0.000	0.000	0.000	0.000
16	A	13	PRO	0	0.020	0.023	20.538	0.011	0.011	0.000	0.000	0.000	0.000
17	A	14	GLY	0	-0.025	-0.032	22.081	0.004	0.004	0.000	0.000	0.000	0.000
18	A	15	CYS	0	-0.074	-0.005	20.868	0.015	0.015	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.869	-0.942	20.175	-0.126	-0.126	0.000	0.000	0.000	0.000
20	A	17	TRP	0	-0.042	-0.016	12.788	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	18	VAL	0	-0.010	-0.011	17.901	0.025	0.025	0.000	0.000	0.000	0.000
22	A	19	VAL	0	0.011	0.001	13.627	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.079	-0.034	16.317	0.035	0.035	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.866	-0.929	15.391	-0.202	-0.202	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.920	-0.956	9.866	-0.171	-0.171	0.000	0.000	0.000	0.000
26	A	23	GLY	0	0.043	0.015	9.961	0.002	0.002	0.000	0.000	0.000	0.000
27	A	24	ALA	0	-0.050	-0.023	5.267	-0.286	-0.286	0.000	0.000	0.000	0.000
28	A	25	SER	0	-0.003	-0.008	1.691	4.058	-11.272	27.620	-8.113	-4.177	-0.037
29	A	26	GLY	0	0.068	0.058	4.189	-0.437	-0.065	0.001	-0.255	-0.118	-0.001
30	A	27	ALA	0	-0.041	0.000	5.718	-0.204	-0.204	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.100	0.059	7.709	0.031	0.031	0.000	0.000	0.000	0.000
32	A	29	VAL	0	0.035	0.036	11.361	-0.113	-0.113	0.000	0.000	0.000	0.000
33	A	30	TYR	0	-0.084	-0.125	9.708	0.112	0.112	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.930	0.957	16.352	0.180	0.180	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.042	-0.022	16.564	0.022	0.022	0.000	0.000	0.000	0.000
36	A	33	ARG	1	0.897	0.949	20.497	0.139	0.139	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.054	0.015	23.955	0.008	0.008	0.000	0.000	0.000	0.000
38	A	35	GLY	0	-0.042	-0.024	26.274	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	36	GLY	0	-0.010	0.016	29.870	0.001	0.001	0.000	0.000	0.000	0.000
40	A	37	ARG	1	0.930	0.952	23.986	0.211	0.211	0.000	0.000	0.000	0.000
41	A	38	GLU	-1	-0.864	-0.939	24.681	-0.171	-0.171	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.024	-0.007	20.825	0.002	0.002	0.000	0.000	0.000	0.000
43	A	40	PHE	0	0.014	0.016	19.402	0.027	0.027	0.000	0.000	0.000	0.000
44	A	41	VAL	0	-0.012	-0.020	13.597	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	42	LYS	1	0.816	0.918	13.429	0.611	0.611	0.000	0.000	0.000	0.000
46	A	43	VAL	0	-0.028	-0.037	7.266	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	44	ALA	0	0.045	0.027	8.286	0.128	0.128	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.012	-0.012	4.754	-0.889	-0.832	-0.001	-0.005	-0.051	0.000
49	A	46	LEU	0	-0.020	-0.014	5.654	0.409	0.409	0.000	0.000	0.000	0.000
50	A	47	GLY	0	0.066	0.040	6.791	0.024	0.024	0.000	0.000	0.000	0.000
51	A	48	ALA	0	0.000	0.000	8.986	0.234	0.234	0.000	0.000	0.000	0.000
52	A	49	GLY	0	-0.021	-0.013	8.827	0.179	0.179	0.000	0.000	0.000	0.000
53	A	50	VAL	0	0.023	0.004	9.837	0.153	0.153	0.000	0.000	0.000	0.000
54	A	51	GLY	0	-0.005	0.003	12.379	0.162	0.162	0.000	0.000	0.000	0.000
55	A	52	LEU	0	0.027	0.014	10.759	0.108	0.108	0.000	0.000	0.000	0.000
56	A	53	LEU	0	-0.045	-0.012	11.491	0.109	0.109	0.000	0.000	0.000	0.000
57	A	54	GLY	0	0.012	0.012	15.255	0.109	0.109	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.811	-0.910	17.172	-0.494	-0.494	0.000	0.000	0.000	0.000
59	A	56	ALA	0	-0.003	0.006	18.095	0.069	0.069	0.000	0.000	0.000	0.000
60	A	57	GLU	-1	-0.965	-0.980	19.857	-0.454	-0.454	0.000	0.000	0.000	0.000
61	A	58	ARG	1	0.887	0.942	20.910	0.503	0.503	0.000	0.000	0.000	0.000
62	A	59	LEU	0	0.025	-0.001	20.479	0.039	0.039	0.000	0.000	0.000	0.000
63	A	60	VAL	0	-0.060	-0.023	23.761	0.036	0.036	0.000	0.000	0.000	0.000
64	A	61	TRP	0	0.042	0.010	26.099	0.022	0.022	0.000	0.000	0.000	0.000
65	A	62	LEU	0	0.035	0.003	25.834	0.020	0.020	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.033	0.005	28.416	0.020	0.020	0.000	0.000	0.000	0.000
67	A	64	GLU	-1	-1.020	-1.005	30.190	-0.180	-0.180	0.000	0.000	0.000	0.000
68	A	65	VAL	0	-0.059	-0.036	31.584	0.015	0.015	0.000	0.000	0.000	0.000
69	A	66	GLY	0	-0.014	0.004	33.335	0.011	0.011	0.000	0.000	0.000	0.000
70	A	67	ILE	0	-0.044	-0.014	30.005	0.011	0.011	0.000	0.000	0.000	0.000
71	A	68	PRO	0	-0.028	0.000	31.084	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	69	VAL	0	0.016	0.009	25.487	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	70	PRO	0	0.009	0.021	23.615	0.014	0.014	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.969	0.979	25.162	0.215	0.215	0.000	0.000	0.000	0.000
75	A	72	VAL	0	0.026	0.005	20.456	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	73	VAL	0	-0.088	-0.038	20.849	0.028	0.028	0.000	0.000	0.000	0.000
77	A	74	GLU	-1	-0.804	-0.872	16.751	-0.502	-0.502	0.000	0.000	0.000	0.000
78	A	75	GLY	0	0.053	0.020	15.418	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	76	GLY	0	-0.052	-0.015	13.139	0.087	0.087	0.000	0.000	0.000	0.000
80	A	77	GLY	0	0.009	0.025	9.134	-0.137	-0.137	0.000	0.000	0.000	0.000
81	A	78	ASP	-1	-0.910	-0.970	6.653	-2.610	-2.610	0.000	0.000	0.000	0.000
82	A	79	GLU	-1	-0.784	-0.913	7.471	-2.607	-2.607	0.000	0.000	0.000	0.000
83	A	80	ARG	1	0.792	0.901	1.827	3.803	4.361	3.080	-1.214	-2.425	-0.006
84	A	81	VAL	0	-0.024	-0.008	2.719	-1.895	-0.802	0.622	-0.382	-1.333	-0.002
85	A	82	ALA	0	0.040	0.029	5.256	0.689	0.703	-0.001	-0.001	-0.011	0.000
86	A	83	TRP	0	-0.062	-0.053	9.034	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	84	LEU	0	0.033	0.022	11.581	0.055	0.055	0.000	0.000	0.000	0.000
88	A	85	VAL	0	-0.027	-0.012	15.228	0.024	0.024	0.000	0.000	0.000	0.000
89	A	86	THR	0	0.037	0.011	17.908	0.009	0.009	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.940	-0.973	21.331	-0.222	-0.222	0.000	0.000	0.000	0.000
91	A	88	ALA	0	-0.025	-0.008	23.764	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	89	VAL	0	-0.005	0.025	24.676	0.009	0.009	0.000	0.000	0.000	0.000
93	A	90	PRO	0	-0.033	-0.014	27.137	0.007	0.007	0.000	0.000	0.000	0.000
94	A	91	GLY	0	0.027	0.008	30.017	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	92	ARG	1	0.845	0.932	29.908	0.092	0.092	0.000	0.000	0.000	0.000
96	A	93	PRO	0	0.093	0.040	26.413	0.002	0.002	0.000	0.000	0.000	0.000
97	A	94	ALA	0	-0.007	0.004	28.996	0.015	0.015	0.000	0.000	0.000	0.000
98	A	95	SER	0	0.010	-0.025	25.832	0.016	0.016	0.000	0.000	0.000	0.000
99	A	96	ALA	0	-0.035	-0.002	29.126	0.010	0.010	0.000	0.000	0.000	0.000
100	A	97	ARG	1	0.933	0.983	30.797	0.051	0.051	0.000	0.000	0.000	0.000
101	A	98	TRP	0	-0.022	-0.035	32.521	0.007	0.007	0.000	0.000	0.000	0.000
102	A	99	PRO	0	-0.039	-0.020	36.563	0.006	0.006	0.000	0.000	0.000	0.000
103	A	100	ARG	1	1.034	1.004	40.215	0.039	0.039	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.948	-0.984	42.108	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	102	GLN	0	-0.008	-0.019	39.863	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	ARG	1	0.868	0.962	38.139	0.054	0.054	0.000	0.000	0.000	0.000
107	A	104	LEU	0	0.052	0.012	39.177	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	105	ASP	-1	-0.871	-0.942	41.019	-0.079	-0.079	0.000	0.000	0.000	0.000
109	A	106	VAL	0	-0.004	0.007	34.480	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	107	ALA	0	-0.002	0.010	36.577	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	108	VAL	0	-0.005	-0.011	37.909	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	109	ALA	0	0.025	0.012	36.717	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	110	LEU	0	-0.007	-0.009	31.621	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	111	ALA	0	0.004	-0.002	35.030	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	112	GLY	0	-0.005	-0.011	37.500	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	113	LEU	0	-0.008	0.007	30.637	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	114	ALA	0	0.024	0.005	33.667	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	115	ARG	1	0.853	0.932	34.657	0.102	0.102	0.000	0.000	0.000	0.000
119	A	116	SER	0	-0.046	-0.020	35.679	0.003	0.003	0.000	0.000	0.000	0.000
120	A	117	LEU	0	0.006	-0.004	29.592	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	118	HIS	0	-0.079	-0.044	32.274	0.010	0.010	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.020	0.016	35.959	0.006	0.006	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.033	-0.009	32.729	0.002	0.002	0.000	0.000	0.000	0.000
124	A	121	ASP	-1	-0.850	-0.920	36.657	-0.149	-0.149	0.000	0.000	0.000	0.000
125	A	122	TRP	0	0.054	-0.002	33.830	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	123	GLU	-1	-0.955	-0.969	33.782	-0.159	-0.159	0.000	0.000	0.000	0.000
127	A	124	ARG	1	0.805	0.893	34.897	0.153	0.153	0.000	0.000	0.000	0.000
128	A	125	CYS	0	-0.071	0.005	29.546	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	126	PRO	0	-0.020	-0.012	26.995	0.002	0.002	0.000	0.000	0.000	0.000
130	A	127	PHE	0	-0.023	-0.014	23.508	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	128	ASP	-1	-0.841	-0.925	25.682	-0.235	-0.235	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.913	0.968	22.622	0.266	0.266	0.000	0.000	0.000	0.000
133	A	130	SER	0	0.024	0.009	26.240	0.016	0.016	0.000	0.000	0.000	0.000
134	A	131	LEU	0	-0.016	-0.016	27.772	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	132	ALA	0	-0.080	-0.038	28.758	0.001	0.001	0.000	0.000	0.000	0.000
136	A	133	VAL	0	-0.009	-0.002	23.007	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	134	THR	0	-0.018	-0.026	23.911	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	135	VAL	0	0.040	0.023	24.730	0.002	0.002	0.000	0.000	0.000	0.000
139	A	136	PRO	0	-0.042	-0.025	24.144	0.002	0.002	0.000	0.000	0.000	0.000
140	A	137	GLN	0	-0.015	-0.020	19.603	0.017	0.017	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.050	0.058	20.948	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	139	ALA	0	0.010	-0.013	22.897	0.016	0.016	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.914	0.948	18.653	0.360	0.360	0.000	0.000	0.000	0.000
144	A	141	ALA	0	0.086	0.067	18.228	0.003	0.003	0.000	0.000	0.000	0.000
145	A	142	VAL	0	0.007	-0.008	19.274	0.035	0.035	0.000	0.000	0.000	0.000
146	A	143	ALA	0	-0.075	-0.030	21.198	0.031	0.031	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.970	-0.996	14.849	-0.373	-0.373	0.000	0.000	0.000	0.000
148	A	145	GLY	0	-0.092	-0.038	16.853	0.039	0.039	0.000	0.000	0.000	0.000
149	A	146	SER	0	-0.058	-0.034	14.759	0.015	0.015	0.000	0.000	0.000	0.000
150	A	147	VAL	0	-0.045	-0.018	16.536	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	148	ASP	-1	-0.849	-0.932	18.922	0.051	0.051	0.000	0.000	0.000	0.000
152	A	149	LEU	0	-0.051	-0.032	20.333	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	150	GLU	-1	-1.037	-1.028	22.308	0.151	0.151	0.000	0.000	0.000	0.000
154	A	151	ASP	-1	-1.003	-0.971	22.763	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	152	LEU	0	-0.027	0.012	24.530	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	153	ASP	-1	-0.835	-0.909	26.811	-0.067	-0.067	0.000	0.000	0.000	0.000
157	A	154	GLU	-1	-0.889	-0.950	30.055	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	155	GLU	-1	-1.030	-1.019	33.138	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	156	ARG	1	0.814	0.896	29.977	0.067	0.067	0.000	0.000	0.000	0.000
160	A	157	LYS	1	0.890	0.941	28.315	0.011	0.011	0.000	0.000	0.000	0.000
161	A	158	GLY	0	-0.022	-0.020	29.169	0.002	0.002	0.000	0.000	0.000	0.000
162	A	159	TRP	0	-0.054	-0.030	29.601	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	160	SER	0	0.028	0.034	27.480	0.000	0.000	0.000	0.000	0.000	0.000
164	A	161	GLY	0	0.158	0.054	24.788	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.923	-0.972	25.681	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.787	0.897	28.315	0.033	0.033	0.000	0.000	0.000	0.000
167	A	164	LEU	0	0.066	0.029	25.556	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	165	LEU	0	0.015	0.010	26.281	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	166	ALA	0	-0.001	0.005	28.758	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	167	GLU	-1	-0.839	-0.895	31.965	-0.058	-0.058	0.000	0.000	0.000	0.000
171	A	168	LEU	0	0.004	0.017	27.885	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.941	-0.978	30.816	-0.112	-0.112	0.000	0.000	0.000	0.000
173	A	170	ARG	1	0.745	0.862	33.112	0.062	0.062	0.000	0.000	0.000	0.000
174	A	171	THR	0	-0.077	-0.068	34.594	0.001	0.001	0.000	0.000	0.000	0.000
175	A	172	ARG	1	0.923	0.992	31.448	0.146	0.146	0.000	0.000	0.000	0.000
176	A	173	PRO	0	0.010	-0.003	34.341	0.007	0.007	0.000	0.000	0.000	0.000
177	A	174	ALA	0	-0.045	-0.024	37.269	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	175	ASP	-1	-0.932	-0.955	39.224	-0.110	-0.110	0.000	0.000	0.000	0.000
179	A	176	GLU	-1	-0.814	-0.907	32.285	-0.185	-0.185	0.000	0.000	0.000	0.000
180	A	177	ASP	-1	-0.881	-0.935	36.690	-0.122	-0.122	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.079	-0.035	33.249	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	179	ALA	0	0.022	0.015	34.186	0.009	0.009	0.000	0.000	0.000	0.000
183	A	180	VAL	0	0.003	-0.012	29.969	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	181	CYS	0	-0.047	-0.004	29.154	0.014	0.014	0.000	0.000	0.000	0.000
185	A	182	HIS	0	-0.003	-0.007	23.579	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	183	GLY	0	-0.030	-0.026	24.787	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	184	ASP	-1	-0.857	-0.945	21.440	-0.278	-0.278	0.000	0.000	0.000	0.000
188	A	185	LEU	0	-0.009	0.019	24.311	0.000	0.000	0.000	0.000	0.000	0.000
189	A	186	CYS	0	0.054	0.026	24.198	0.022	0.022	0.000	0.000	0.000	0.000
190	A	187	PRO	0	-0.007	-0.037	27.178	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	188	ASP	-1	-0.766	-0.866	23.449	-0.162	-0.162	0.000	0.000	0.000	0.000
192	A	189	ASN	0	-0.016	0.013	22.034	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	190	VAL	0	-0.010	-0.008	24.848	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.031	-0.005	25.258	0.014	0.014	0.000	0.000	0.000	0.000
195	A	192	LEU	0	0.009	-0.008	29.447	0.000	0.000	0.000	0.000	0.000	0.000
196	A	193	ASP	-1	-0.820	-0.883	33.051	-0.103	-0.103	0.000	0.000	0.000	0.000
197	A	194	PRO	0	-0.056	-0.050	34.270	0.006	0.006	0.000	0.000	0.000	0.000
198	A	195	ARG	1	0.877	0.951	36.823	0.090	0.090	0.000	0.000	0.000	0.000
199	A	196	THR	0	-0.028	-0.045	39.516	0.004	0.004	0.000	0.000	0.000	0.000
200	A	197	CYS	0	0.007	0.022	37.248	0.004	0.004	0.000	0.000	0.000	0.000
201	A	198	GLU	-1	-0.937	-0.958	36.746	-0.124	-0.124	0.000	0.000	0.000	0.000
202	A	199	VAL	0	0.014	0.006	31.775	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	200	THR	0	-0.056	-0.045	31.058	0.001	0.001	0.000	0.000	0.000	0.000
204	A	201	GLY	0	-0.014	-0.033	28.363	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	202	LEU	0	-0.037	-0.005	26.384	0.007	0.007	0.000	0.000	0.000	0.000
206	A	203	ILE	0	-0.026	-0.031	21.251	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	204	ASP	-1	-0.782	-0.877	18.679	-0.416	-0.416	0.000	0.000	0.000	0.000
208	A	205	VAL	0	-0.025	-0.009	20.337	0.011	0.011	0.000	0.000	0.000	0.000
209	A	206	GLY	0	0.019	0.005	18.491	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	207	ARG	1	0.813	0.893	19.073	0.312	0.312	0.000	0.000	0.000	0.000
211	A	208	VAL	0	0.008	0.018	21.972	0.029	0.029	0.000	0.000	0.000	0.000
212	A	209	GLY	0	-0.012	-0.016	24.666	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	210	ARG	1	0.852	0.957	27.218	0.246	0.246	0.000	0.000	0.000	0.000
214	A	211	ALA	0	0.048	0.006	29.005	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	212	ASP	-1	-0.682	-0.817	31.140	-0.127	-0.127	0.000	0.000	0.000	0.000
216	A	213	ARG	1	0.955	0.988	32.650	0.122	0.122	0.000	0.000	0.000	0.000
217	A	214	HIS	0	-0.038	-0.042	33.765	0.006	0.006	0.000	0.000	0.000	0.000
218	A	215	SER	0	-0.083	-0.079	28.795	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	216	ASP	-1	-0.697	-0.835	29.019	-0.218	-0.218	0.000	0.000	0.000	0.000
220	A	217	LEU	0	-0.045	-0.032	30.906	0.006	0.006	0.000	0.000	0.000	0.000
221	A	218	ALA	0	0.008	0.013	31.188	0.008	0.008	0.000	0.000	0.000	0.000
222	A	219	LEU	0	-0.041	-0.004	25.701	0.012	0.012	0.000	0.000	0.000	0.000
223	A	220	VAL	0	0.075	0.035	29.786	0.007	0.007	0.000	0.000	0.000	0.000
224	A	221	LEU	0	-0.079	-0.051	31.636	0.011	0.011	0.000	0.000	0.000	0.000
225	A	222	ARG	1	0.810	0.909	25.909	0.148	0.148	0.000	0.000	0.000	0.000
226	A	223	GLU	-1	-0.831	-0.923	28.207	-0.105	-0.105	0.000	0.000	0.000	0.000
227	A	224	LEU	0	-0.060	-0.043	31.411	0.010	0.010	0.000	0.000	0.000	0.000
228	A	225	ALA	0	0.002	-0.001	34.837	0.007	0.007	0.000	0.000	0.000	0.000
229	A	226	HIS	0	0.011	0.019	31.143	0.013	0.013	0.000	0.000	0.000	0.000
230	A	227	GLU	-1	-0.966	-0.999	35.253	-0.042	-0.042	0.000	0.000	0.000	0.000
231	A	228	GLU	-1	-0.990	-0.999	33.973	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	229	ASP	-1	-0.969	-0.965	28.730	-0.060	-0.060	0.000	0.000	0.000	0.000
233	A	230	PRO	0	0.134	0.076	29.697	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	231	TRP	0	-0.104	-0.083	30.786	0.005	0.005	0.000	0.000	0.000	0.000
235	A	232	PHE	0	-0.071	-0.053	32.403	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	233	GLY	0	0.094	0.064	37.198	0.007	0.007	0.000	0.000	0.000	0.000
237	A	234	PRO	0	0.013	-0.005	39.336	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	235	GLU	-1	-0.984	-0.997	41.970	-0.051	-0.051	0.000	0.000	0.000	0.000
239	A	236	CYS	0	-0.016	0.015	38.744	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	237	SER	0	0.050	0.040	38.760	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	238	ALA	0	0.007	0.003	39.897	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	239	ALA	0	-0.086	-0.042	42.130	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	240	PHE	0	0.032	0.030	35.169	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	241	LEU	0	0.033	0.005	39.832	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	242	ARG	1	0.879	0.953	41.905	0.066	0.066	0.000	0.000	0.000	0.000
246	A	243	GLU	-1	-0.797	-0.894	41.174	-0.095	-0.095	0.000	0.000	0.000	0.000
247	A	244	TYR	0	-0.053	-0.057	36.995	0.001	0.001	0.000	0.000	0.000	0.000
248	A	245	GLY	0	0.035	0.008	41.195	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	246	ARG	1	0.770	0.883	44.433	0.088	0.088	0.000	0.000	0.000	0.000
250	A	247	GLY	0	-0.077	-0.030	43.215	0.002	0.002	0.000	0.000	0.000	0.000
251	A	248	TRP	0	-0.022	-0.027	41.755	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	249	ASP	-1	-0.889	-0.940	43.992	-0.086	-0.086	0.000	0.000	0.000	0.000
253	A	250	GLY	0	-0.025	-0.001	44.494	0.004	0.004	0.000	0.000	0.000	0.000
254	A	251	ALA	0	-0.050	-0.022	44.295	0.001	0.001	0.000	0.000	0.000	0.000
255	A	252	VAL	0	0.003	-0.014	39.383	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	253	SER	0	0.003	0.024	40.460	0.003	0.003	0.000	0.000	0.000	0.000
257	A	254	GLU	-1	-0.878	-0.962	39.189	-0.077	-0.077	0.000	0.000	0.000	0.000
258	A	255	GLU	-1	-0.929	-0.968	38.480	-0.074	-0.074	0.000	0.000	0.000	0.000
259	A	256	LYS	1	0.855	0.925	36.311	0.112	0.112	0.000	0.000	0.000	0.000
260	A	257	LEU	0	-0.008	0.003	34.585	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	258	ALA	0	-0.031	-0.014	33.540	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	259	PHE	0	0.001	0.009	31.013	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	260	TYR	0	0.019	-0.019	29.583	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	261	ARG	1	0.980	0.987	28.841	0.075	0.075	0.000	0.000	0.000	0.000
265	A	262	LEU	0	-0.008	0.023	28.411	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	263	LEU	0	-0.046	-0.040	25.821	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	264	ASP	-1	-0.801	-0.906	23.687	-0.240	-0.240	0.000	0.000	0.000	0.000
268	A	265	GLU	-1	-0.741	-0.855	23.284	-0.094	-0.094	0.000	0.000	0.000	0.000
269	A	266	PHE	0	-0.117	-0.054	22.392	0.012	0.012	0.000	0.000	0.000	0.000
270	A	267	PHE	0	-0.067	-0.023	18.271	-0.064	-0.064	0.000	0.000	0.000	0.000

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