FMO DATABASE

FMODB ID: 2JZNR

Calculation Name: 4KMS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KMS

Chain ID: A

ChEMBL ID:

UniProt ID: Q4UN54

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2972927.926012
FMO2-HF: Nuclear repulsion	2878769.840783
FMO2-HF: Total energy	-94158.08523
FMO2-MP2: Total energy	-94427.979589

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.
-10.306	-5.584	4.735	-3.478	-5.98	-0.012

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 : -0.012 / q_NPA : -0.009

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	0.009	0.019	3.201	-2.582	0.799	0.898	-1.842	-2.436	-0.001
4	A	1	MET	0	0.010	-0.006	2.264	-6.246	-5.429	3.827	-1.490	-3.155	-0.011
5	A	2	SER	0	0.015	0.024	5.028	0.292	0.385	-0.001	-0.005	-0.088	0.000
6	A	3	GLU	-1	-0.796	-0.872	8.560	-1.860	-1.860	0.000	0.000	0.000	0.000
7	A	4	ILE	0	0.009	0.005	9.815	0.171	0.171	0.000	0.000	0.000	0.000
8	A	5	ALA	0	0.009	0.002	13.271	0.014	0.014	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.004	0.017	16.888	0.070	0.070	0.000	0.000	0.000	0.000
10	A	7	VAL	0	-0.011	-0.012	19.605	0.001	0.001	0.000	0.000	0.000	0.000
11	A	8	THR	0	0.005	-0.023	22.521	0.037	0.037	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.025	0.020	25.572	0.002	0.002	0.000	0.000	0.000	0.000
13	A	10	GLY	0	0.017	0.007	24.389	0.004	0.004	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.026	0.012	24.976	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	12	ARG	1	0.776	0.880	26.897	0.154	0.154	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.038	0.011	29.735	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	14	ILE	0	0.027	0.001	29.594	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	15	GLY	0	-0.003	0.018	26.922	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	16	LYS	1	0.844	0.922	25.382	0.066	0.066	0.000	0.000	0.000	0.000
20	A	17	ALA	0	0.050	0.021	25.153	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	18	THR	0	-0.030	-0.037	23.305	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	19	ALA	0	0.004	0.000	21.223	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.020	-0.008	20.314	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.789	-0.893	21.001	-0.337	-0.337	0.000	0.000	0.000	0.000
25	A	22	LEU	0	-0.006	-0.009	18.629	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.888	0.942	15.654	0.102	0.102	0.000	0.000	0.000	0.000
27	A	24	ASN	0	-0.105	-0.055	16.613	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	25	LYS	1	0.779	0.890	17.511	0.383	0.383	0.000	0.000	0.000	0.000
29	A	26	GLY	0	0.014	0.018	13.498	-0.085	-0.085	0.000	0.000	0.000	0.000
30	A	27	LEU	0	-0.021	0.005	12.012	-0.141	-0.141	0.000	0.000	0.000	0.000
31	A	28	THR	0	-0.003	-0.023	9.548	0.091	0.091	0.000	0.000	0.000	0.000
32	A	29	VAL	0	-0.057	-0.022	12.673	0.000	0.000	0.000	0.000	0.000	0.000
33	A	30	VAL	0	-0.010	-0.006	15.665	0.060	0.060	0.000	0.000	0.000	0.000
34	A	31	ALA	0	0.004	0.006	18.057	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	32	ASN	0	0.025	0.006	21.707	0.028	0.028	0.000	0.000	0.000	0.000
36	A	33	PHE	0	-0.052	-0.033	23.869	0.002	0.002	0.000	0.000	0.000	0.000
37	A	34	PHE	0	0.032	0.014	26.805	0.001	0.001	0.000	0.000	0.000	0.000
38	A	35	SER	0	0.044	0.010	29.557	0.007	0.007	0.000	0.000	0.000	0.000
39	A	36	ASN	0	-0.001	0.006	31.550	0.016	0.016	0.000	0.000	0.000	0.000
40	A	37	TYR	0	0.121	0.039	25.888	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.881	-0.928	28.285	0.019	0.019	0.000	0.000	0.000	0.000
42	A	39	ALA	0	-0.036	-0.031	29.438	0.001	0.001	0.000	0.000	0.000	0.000
43	A	40	ALA	0	-0.005	-0.004	25.127	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	41	LYS	1	0.856	0.918	24.771	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.783	-0.860	25.327	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	43	MET	0	-0.030	-0.007	22.315	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.842	-0.904	20.387	0.019	0.019	0.000	0.000	0.000	0.000
48	A	45	GLU	-1	-0.841	-0.923	21.583	0.053	0.053	0.000	0.000	0.000	0.000
49	A	46	LYS	1	0.806	0.898	24.182	0.039	0.039	0.000	0.000	0.000	0.000
50	A	47	TYR	0	-0.010	-0.005	21.915	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	48	GLY	0	0.021	0.033	18.316	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	49	ILE	0	-0.049	-0.026	16.995	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.860	0.925	14.178	0.018	0.018	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.073	-0.053	17.855	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	52	LYS	1	0.863	0.925	18.071	0.116	0.116	0.000	0.000	0.000	0.000
56	A	53	CYS	0	-0.091	-0.023	21.483	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	54	TRP	0	0.068	0.004	20.681	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	55	ASN	0	0.007	-0.003	25.596	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	56	VAL	0	0.006	-0.004	25.956	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	57	ALA	0	-0.018	-0.014	28.113	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.874	-0.924	28.834	-0.090	-0.090	0.000	0.000	0.000	0.000
62	A	59	PHE	0	0.006	0.008	26.882	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.840	-0.942	25.358	-0.148	-0.148	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.867	-0.934	24.150	-0.084	-0.084	0.000	0.000	0.000	0.000
65	A	62	CYS	0	-0.078	-0.024	23.130	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	63	ARG	1	0.881	0.956	21.390	0.201	0.201	0.000	0.000	0.000	0.000
67	A	64	GLN	0	-0.013	-0.018	19.175	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	65	ALA	0	-0.016	-0.020	18.508	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	66	VAL	0	0.014	-0.003	16.961	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	67	LYS	1	0.830	0.908	15.289	0.072	0.072	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.807	-0.889	13.707	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	69	ILE	0	-0.032	-0.014	12.933	0.004	0.004	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.806	-0.888	11.224	-0.754	-0.754	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.825	-0.894	9.271	-0.383	-0.383	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.868	-0.907	8.255	-0.063	-0.063	0.000	0.000	0.000	0.000
76	A	73	PHE	0	-0.001	-0.012	7.525	0.065	0.065	0.000	0.000	0.000	0.000
77	A	74	LYS	1	0.790	0.884	3.246	0.044	0.475	0.011	-0.141	-0.301	0.000
78	A	75	LYS	1	0.809	0.893	6.202	2.131	2.131	0.000	0.000	0.000	0.000
79	A	76	PRO	0	0.029	0.023	8.915	0.214	0.214	0.000	0.000	0.000	0.000
80	A	77	VAL	0	-0.030	-0.014	12.724	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	78	SER	0	-0.006	-0.024	12.666	0.093	0.093	0.000	0.000	0.000	0.000
82	A	79	ILE	0	-0.013	-0.004	15.662	0.059	0.059	0.000	0.000	0.000	0.000
83	A	80	LEU	0	-0.016	0.003	18.481	0.021	0.021	0.000	0.000	0.000	0.000
84	A	81	VAL	0	-0.004	-0.001	21.590	0.013	0.013	0.000	0.000	0.000	0.000
85	A	82	ASN	0	0.009	0.009	24.380	0.026	0.026	0.000	0.000	0.000	0.000
86	A	83	ASN	0	-0.030	-0.036	27.536	0.012	0.012	0.000	0.000	0.000	0.000
87	A	84	ALA	0	0.025	0.022	29.538	0.012	0.012	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.022	0.003	31.808	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	86	ILE	0	-0.034	-0.012	35.604	0.006	0.006	0.000	0.000	0.000	0.000
90	A	87	THR	0	0.028	0.006	38.945	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.866	0.919	42.266	0.067	0.067	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.802	-0.868	45.672	-0.076	-0.076	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.844	0.910	48.443	0.058	0.058	0.000	0.000	0.000	0.000
94	A	91	MET	0	0.014	0.020	51.753	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.066	0.027	51.612	0.001	0.001	0.000	0.000	0.000	0.000
96	A	93	HIS	0	0.032	0.016	54.055	0.000	0.000	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.867	0.919	55.344	0.046	0.046	0.000	0.000	0.000	0.000
98	A	95	MET	0	-0.054	0.005	48.890	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	96	SER	0	-0.012	-0.024	49.185	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	HIS	0	0.034	-0.001	45.122	0.000	0.000	0.000	0.000	0.000	0.000
101	A	98	GLN	0	0.018	0.001	42.163	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.783	-0.866	44.201	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	100	TRP	0	0.024	0.019	44.606	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	101	ASN	0	0.020	-0.009	40.839	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	102	ASP	-1	-0.759	-0.852	39.659	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.024	-0.001	38.706	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	104	ILE	0	-0.013	-0.005	38.821	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	105	ASN	0	0.001	-0.001	34.343	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	106	VAL	0	0.020	-0.004	34.130	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	107	ASN	0	-0.022	0.017	33.875	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.028	0.000	34.577	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	109	ASN	0	-0.002	-0.017	33.302	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	110	SER	0	0.010	0.001	30.285	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	111	CYS	0	-0.013	0.007	28.774	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	112	PHE	0	0.009	0.021	28.481	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	113	ASN	0	-0.009	-0.009	27.444	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	114	MET	0	0.028	0.033	21.718	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	115	SER	0	0.004	-0.012	23.479	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	116	SER	0	-0.043	-0.037	23.947	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	117	SER	0	-0.061	-0.043	21.476	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	118	VAL	0	0.043	0.023	18.776	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	119	MET	0	-0.020	-0.001	19.515	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	120	GLU	-1	-0.957	-0.972	19.573	-0.334	-0.334	0.000	0.000	0.000	0.000
124	A	121	GLN	0	0.026	-0.002	13.051	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	122	MET	0	-0.043	-0.007	16.828	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	123	ARG	1	0.812	0.867	18.805	0.306	0.306	0.000	0.000	0.000	0.000
127	A	124	ASN	0	-0.068	-0.039	16.275	0.032	0.032	0.000	0.000	0.000	0.000
128	A	125	GLN	0	-0.066	-0.044	13.011	-0.143	-0.143	0.000	0.000	0.000	0.000
129	A	126	ASP	-1	-0.860	-0.917	15.556	-0.615	-0.615	0.000	0.000	0.000	0.000
130	A	127	TYR	0	0.034	0.020	15.408	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	128	GLY	0	0.037	0.012	17.413	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.716	0.867	19.356	0.632	0.632	0.000	0.000	0.000	0.000
133	A	130	ILE	0	0.022	0.012	21.417	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.014	0.000	24.228	0.021	0.021	0.000	0.000	0.000	0.000
135	A	132	ASN	0	0.010	-0.005	26.763	0.000	0.000	0.000	0.000	0.000	0.000
136	A	133	ILE	0	0.022	0.010	27.639	0.012	0.012	0.000	0.000	0.000	0.000
137	A	134	SER	0	0.013	0.000	31.332	0.013	0.013	0.000	0.000	0.000	0.000
138	A	135	SER	0	0.043	0.007	35.008	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.047	0.000	37.196	0.003	0.003	0.000	0.000	0.000	0.000
140	A	137	ASN	0	-0.023	-0.025	40.296	0.000	0.000	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.035	0.006	41.784	0.001	0.001	0.000	0.000	0.000	0.000
142	A	139	GLN	0	-0.047	-0.026	43.566	0.008	0.008	0.000	0.000	0.000	0.000
143	A	140	ALA	0	0.024	0.009	46.931	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	141	GLY	0	-0.004	0.008	49.342	0.001	0.001	0.000	0.000	0.000	0.000
145	A	142	GLN	0	-0.053	-0.059	49.813	0.002	0.002	0.000	0.000	0.000	0.000
146	A	143	VAL	0	-0.006	0.025	51.216	0.001	0.001	0.000	0.000	0.000	0.000
147	A	144	GLY	0	0.020	-0.002	51.030	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	145	GLN	0	0.078	0.022	44.757	0.002	0.002	0.000	0.000	0.000	0.000
149	A	146	THR	0	0.021	-0.002	46.704	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	147	ASN	0	0.010	-0.014	44.522	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	148	TYR	0	-0.008	-0.013	38.869	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	149	SER	0	-0.021	-0.019	42.103	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	150	ALA	0	0.000	0.012	43.403	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	151	ALA	0	0.027	0.017	39.114	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	152	LYS	1	0.894	0.955	37.990	0.138	0.138	0.000	0.000	0.000	0.000
156	A	153	ALA	0	-0.006	-0.008	38.907	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.027	0.016	39.208	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	155	ILE	0	0.016	0.009	33.469	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	156	ILE	0	-0.018	0.009	34.701	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	157	GLY	0	0.001	-0.002	36.261	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	158	PHE	0	0.000	-0.007	29.336	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	159	THR	0	0.006	-0.002	30.993	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.926	0.974	32.021	0.176	0.176	0.000	0.000	0.000	0.000
164	A	161	ALA	0	-0.078	-0.019	34.629	0.000	0.000	0.000	0.000	0.000	0.000
165	A	162	LEU	0	0.054	0.029	27.190	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	163	ALA	0	0.030	0.040	29.143	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	164	ARG	1	0.874	0.915	29.977	0.185	0.185	0.000	0.000	0.000	0.000
168	A	165	GLU	-1	-0.885	-0.906	28.777	-0.268	-0.268	0.000	0.000	0.000	0.000
169	A	166	THR	0	-0.029	-0.048	25.622	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	167	ALA	0	0.026	0.018	26.237	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	168	SER	0	-0.074	-0.022	27.770	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	169	LYS	1	0.840	0.925	20.753	0.512	0.512	0.000	0.000	0.000	0.000
173	A	170	ASN	0	0.057	0.046	18.715	0.066	0.066	0.000	0.000	0.000	0.000
174	A	171	ILE	0	-0.015	-0.017	20.476	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	172	THR	0	-0.024	-0.001	22.780	0.031	0.031	0.000	0.000	0.000	0.000
176	A	173	VAL	0	0.012	0.004	24.669	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	174	ASN	0	-0.002	-0.016	26.951	0.041	0.041	0.000	0.000	0.000	0.000
178	A	175	CYS	0	-0.081	-0.036	29.603	0.007	0.007	0.000	0.000	0.000	0.000
179	A	176	ILE	0	0.020	0.016	28.727	0.001	0.001	0.000	0.000	0.000	0.000
180	A	177	ALA	0	-0.013	-0.024	32.919	0.008	0.008	0.000	0.000	0.000	0.000
181	A	178	PRO	0	0.007	0.013	33.702	0.006	0.006	0.000	0.000	0.000	0.000
182	A	179	GLY	0	0.010	0.002	36.551	0.007	0.007	0.000	0.000	0.000	0.000
183	A	180	TYR	0	0.040	0.000	38.998	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	181	ILE	0	-0.034	0.004	34.504	0.001	0.001	0.000	0.000	0.000	0.000
185	A	182	ALA	0	0.026	0.002	37.978	0.005	0.005	0.000	0.000	0.000	0.000
186	A	183	THR	0	-0.024	-0.036	33.686	0.004	0.004	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.763	-0.854	33.961	-0.122	-0.122	0.000	0.000	0.000	0.000
188	A	185	MET	0	-0.057	-0.022	37.478	0.002	0.002	0.000	0.000	0.000	0.000
189	A	186	VAL	0	-0.031	-0.023	37.341	0.006	0.006	0.000	0.000	0.000	0.000
190	A	187	GLY	0	0.020	0.018	40.129	0.005	0.005	0.000	0.000	0.000	0.000
191	A	188	ALA	0	-0.029	-0.007	43.410	0.003	0.003	0.000	0.000	0.000	0.000
192	A	189	VAL	0	-0.015	-0.006	45.111	0.000	0.000	0.000	0.000	0.000	0.000
193	A	190	PRO	0	0.010	0.005	47.478	0.001	0.001	0.000	0.000	0.000	0.000
194	A	191	GLU	-1	-0.857	-0.932	49.089	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	192	ASP	-1	-0.916	-0.949	50.939	-0.053	-0.053	0.000	0.000	0.000	0.000
196	A	193	VAL	0	-0.011	-0.012	50.005	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	194	LEU	0	0.038	0.016	44.682	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	195	ALA	0	0.022	0.013	48.640	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	196	LYS	1	0.906	0.961	51.080	0.062	0.062	0.000	0.000	0.000	0.000
200	A	197	ILE	0	-0.006	0.003	45.715	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	198	ILE	0	0.022	0.013	45.939	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	199	ASN	0	0.001	0.005	48.106	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	200	SER	0	-0.081	-0.044	49.231	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	201	ILE	0	0.011	0.023	43.867	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	202	PRO	0	-0.014	-0.008	46.751	0.002	0.002	0.000	0.000	0.000	0.000
206	A	203	LYS	1	0.889	0.932	43.424	0.115	0.115	0.000	0.000	0.000	0.000
207	A	204	LYS	1	0.827	0.924	46.242	0.078	0.078	0.000	0.000	0.000	0.000
208	A	205	ARG	1	0.772	0.857	38.504	0.128	0.128	0.000	0.000	0.000	0.000
209	A	206	LEU	0	0.054	0.034	40.979	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	207	GLY	0	-0.006	-0.004	38.126	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	208	GLN	0	0.015	-0.004	34.720	0.008	0.008	0.000	0.000	0.000	0.000
212	A	209	PRO	0	0.021	0.016	30.804	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	210	GLU	-1	-0.802	-0.923	28.993	-0.169	-0.169	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.826	-0.878	29.934	-0.159	-0.159	0.000	0.000	0.000	0.000
215	A	212	ILE	0	-0.023	-0.009	29.800	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	213	ALA	0	0.030	0.028	26.042	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	214	ARG	1	0.973	0.983	25.965	0.194	0.194	0.000	0.000	0.000	0.000
218	A	215	ALA	0	-0.032	-0.015	27.132	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	216	VAL	0	0.015	-0.001	23.611	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	217	ALA	0	0.012	0.000	22.588	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	218	PHE	0	-0.057	-0.030	23.167	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	219	LEU	0	-0.025	-0.015	25.594	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	220	VAL	0	-0.033	-0.024	20.229	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.818	-0.890	19.622	-0.657	-0.657	0.000	0.000	0.000	0.000
225	A	222	GLU	-1	-0.896	-0.934	16.403	-0.930	-0.930	0.000	0.000	0.000	0.000
226	A	223	ASN	0	-0.047	-0.048	19.337	0.052	0.052	0.000	0.000	0.000	0.000
227	A	224	ALA	0	-0.039	-0.007	22.699	0.045	0.045	0.000	0.000	0.000	0.000
228	A	225	GLY	0	0.031	0.010	23.399	0.026	0.026	0.000	0.000	0.000	0.000
229	A	226	PHE	0	-0.054	-0.022	24.217	0.021	0.021	0.000	0.000	0.000	0.000
230	A	227	ILE	0	-0.027	-0.003	27.329	0.034	0.034	0.000	0.000	0.000	0.000
231	A	228	THR	0	0.066	0.026	27.693	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	229	GLY	0	0.002	0.004	29.480	0.017	0.017	0.000	0.000	0.000	0.000
233	A	230	GLU	-1	-0.849	-0.932	31.751	-0.189	-0.189	0.000	0.000	0.000	0.000
234	A	231	THR	0	-0.105	-0.075	33.230	0.003	0.003	0.000	0.000	0.000	0.000
235	A	232	ILE	0	0.069	0.047	31.419	0.014	0.014	0.000	0.000	0.000	0.000
236	A	233	SER	0	-0.007	-0.001	35.089	0.004	0.004	0.000	0.000	0.000	0.000
237	A	234	ILE	0	-0.035	-0.016	32.883	0.000	0.000	0.000	0.000	0.000	0.000
238	A	235	ASN	0	0.065	0.016	37.290	0.001	0.001	0.000	0.000	0.000	0.000
239	A	236	GLY	0	0.036	0.021	40.596	0.007	0.007	0.000	0.000	0.000	0.000
240	A	237	GLY	0	0.011	-0.008	42.567	0.006	0.006	0.000	0.000	0.000	0.000
241	A	238	HIS	0	0.001	0.002	44.293	0.003	0.003	0.000	0.000	0.000	0.000
242	A	239	ASN	0	-0.001	0.008	44.730	-0.005	-0.005	0.000	0.000	0.000	0.000

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