FMO DATABASE

FMODB ID: MNV2Z

Calculation Name: 2XLF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XLF

Chain ID: A

ChEMBL ID:

UniProt ID: P73600

Base Structure: X-ray

Registration Date: 2023-09-21

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3021179.23273
FMO2-HF: Nuclear repulsion	2928707.072185
FMO2-HF: Total energy	-92472.160545
FMO2-MP2: Total energy	-92740.278203

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:36:HIS)

Summations of interaction energy for fragment #1(A:36: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.
-57.065	-50.368	24.917	-13.556	-18.058	-0.064

Interaction energy analysis for fragmet #1(A:36:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.026

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	38	PHE	0	0.021	0.010	3.787	-2.900	0.282	0.014	-1.680	-1.516	0.005
4	A	39	ASP	-1	-0.824	-0.903	6.043	-0.578	-0.578	0.000	0.000	0.000	0.000
5	A	40	ASP	-1	-0.829	-0.931	9.763	-1.272	-1.272	0.000	0.000	0.000	0.000
6	A	41	ILE	0	-0.017	0.004	8.011	-0.443	-0.443	0.000	0.000	0.000	0.000
7	A	42	PRO	0	0.052	0.040	11.784	0.240	0.240	0.000	0.000	0.000	0.000
8	A	43	MET	0	0.014	0.028	15.536	-0.167	-0.167	0.000	0.000	0.000	0.000
9	A	44	PRO	0	0.000	-0.007	18.196	0.077	0.077	0.000	0.000	0.000	0.000
10	A	45	LYS	1	0.847	0.921	21.101	0.711	0.711	0.000	0.000	0.000	0.000
11	A	46	LEU	0	-0.029	-0.019	24.082	0.043	0.043	0.000	0.000	0.000	0.000
12	A	47	ALA	0	-0.007	-0.002	26.541	0.008	0.008	0.000	0.000	0.000	0.000
13	A	48	ASP	-1	-0.917	-0.954	29.722	-0.388	-0.388	0.000	0.000	0.000	0.000
14	A	49	PRO	0	-0.004	-0.004	25.979	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	50	LEU	0	-0.034	-0.003	25.266	0.053	0.053	0.000	0.000	0.000	0.000
16	A	51	LEU	0	0.018	0.002	25.055	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	52	ILE	0	-0.025	-0.013	24.767	0.044	0.044	0.000	0.000	0.000	0.000
18	A	53	TYR	0	0.002	0.008	24.909	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	54	THR	0	-0.022	-0.054	22.054	0.053	0.053	0.000	0.000	0.000	0.000
20	A	55	PRO	0	-0.001	-0.024	25.300	0.018	0.018	0.000	0.000	0.000	0.000
21	A	56	ALA	0	-0.025	0.011	22.476	0.035	0.035	0.000	0.000	0.000	0.000
22	A	57	ASN	0	-0.040	-0.019	23.698	0.013	0.013	0.000	0.000	0.000	0.000
23	A	58	GLU	-1	-0.778	-0.861	18.847	-0.731	-0.731	0.000	0.000	0.000	0.000
24	A	59	ILE	0	-0.007	0.005	22.111	0.022	0.022	0.000	0.000	0.000	0.000
25	A	60	PHE	0	-0.008	-0.023	18.670	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	61	ASP	-1	-0.837	-0.921	20.804	-0.690	-0.690	0.000	0.000	0.000	0.000
27	A	62	ILE	0	-0.039	-0.020	19.872	-0.107	-0.107	0.000	0.000	0.000	0.000
28	A	63	ALA	0	-0.021	-0.005	20.189	0.076	0.076	0.000	0.000	0.000	0.000
29	A	64	SER	0	-0.020	-0.031	20.189	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	65	CYS	0	0.006	0.010	18.803	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	66	SER	0	-0.002	0.003	20.291	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	67	ALA	0	0.026	0.009	20.498	0.025	0.025	0.000	0.000	0.000	0.000
33	A	68	LYS	1	0.879	0.922	21.269	0.725	0.725	0.000	0.000	0.000	0.000
34	A	69	ASP	-1	-0.806	-0.860	18.345	-0.911	-0.911	0.000	0.000	0.000	0.000
35	A	70	ILE	0	0.032	0.023	14.074	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	71	GLY	0	0.005	-0.016	18.173	0.089	0.089	0.000	0.000	0.000	0.000
37	A	72	PHE	0	0.006	0.010	15.610	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	73	ALA	0	0.001	0.013	17.375	0.103	0.103	0.000	0.000	0.000	0.000
39	A	74	ILE	0	-0.022	-0.013	14.034	-0.162	-0.162	0.000	0.000	0.000	0.000
40	A	75	ALA	0	0.032	0.017	15.600	0.168	0.168	0.000	0.000	0.000	0.000
41	A	76	HIS	1	0.814	0.898	15.091	1.278	1.278	0.000	0.000	0.000	0.000
42	A	77	ALA	0	0.016	0.005	16.742	0.121	0.121	0.000	0.000	0.000	0.000
43	A	78	GLN	0	0.004	-0.001	17.877	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	79	ILE	0	0.013	0.013	17.365	0.044	0.044	0.000	0.000	0.000	0.000
45	A	80	PRO	0	0.038	0.026	20.431	0.017	0.017	0.000	0.000	0.000	0.000
46	A	81	PRO	0	0.027	0.008	22.278	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	82	GLY	0	-0.014	0.000	22.162	0.016	0.016	0.000	0.000	0.000	0.000
48	A	83	GLY	0	-0.037	-0.005	22.695	0.011	0.011	0.000	0.000	0.000	0.000
49	A	84	GLY	0	0.024	-0.007	19.874	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	85	PRO	0	-0.067	-0.016	18.191	0.064	0.064	0.000	0.000	0.000	0.000
51	A	86	MET	0	0.008	0.010	20.220	0.022	0.022	0.000	0.000	0.000	0.000
52	A	87	PRO	0	-0.021	0.012	19.779	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	88	HIS	0	0.016	0.009	17.475	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	89	ILE	0	-0.015	0.001	18.705	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	90	HIS	0	0.041	0.029	16.901	0.015	0.015	0.000	0.000	0.000	0.000
56	A	91	TYR	0	0.014	-0.020	19.000	0.013	0.013	0.000	0.000	0.000	0.000
57	A	92	PHE	0	0.007	0.022	20.650	0.019	0.019	0.000	0.000	0.000	0.000
58	A	93	ILE	0	-0.039	-0.007	15.020	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	94	ASN	0	0.004	0.016	12.266	0.162	0.162	0.000	0.000	0.000	0.000
60	A	95	GLU	-1	-0.788	-0.907	11.423	-1.257	-1.257	0.000	0.000	0.000	0.000
61	A	96	TRP	0	-0.060	-0.035	5.755	0.431	0.431	0.000	0.000	0.000	0.000
62	A	97	PHE	0	0.010	0.002	7.126	0.540	0.540	0.000	0.000	0.000	0.000
63	A	98	TRP	0	-0.022	-0.018	6.540	-0.725	-0.725	0.000	0.000	0.000	0.000
64	A	99	THR	0	0.062	0.028	8.306	0.398	0.398	0.000	0.000	0.000	0.000
65	A	100	PRO	0	-0.034	-0.015	10.186	0.105	0.105	0.000	0.000	0.000	0.000
66	A	101	GLU	-1	-0.825	-0.931	12.454	-0.516	-0.516	0.000	0.000	0.000	0.000
67	A	102	GLY	0	-0.026	0.010	10.139	0.141	0.141	0.000	0.000	0.000	0.000
68	A	103	GLY	0	0.020	0.008	10.980	0.020	0.020	0.000	0.000	0.000	0.000
69	A	104	ILE	0	-0.032	-0.020	12.383	0.104	0.104	0.000	0.000	0.000	0.000
70	A	105	GLU	-1	-0.800	-0.848	11.928	-0.103	-0.103	0.000	0.000	0.000	0.000
71	A	106	LEU	0	-0.019	-0.013	9.289	-0.067	-0.067	0.000	0.000	0.000	0.000
72	A	107	PHE	0	0.010	-0.009	12.651	0.197	0.197	0.000	0.000	0.000	0.000
73	A	108	HIS	0	0.004	0.006	10.771	-0.288	-0.288	0.000	0.000	0.000	0.000
74	A	109	SER	0	0.021	0.007	13.670	0.117	0.117	0.000	0.000	0.000	0.000
75	A	110	THR	0	-0.011	-0.017	14.535	0.024	0.024	0.000	0.000	0.000	0.000
76	A	111	LYS	1	0.868	0.947	16.427	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	112	GLN	0	0.004	0.020	16.122	-0.096	-0.096	0.000	0.000	0.000	0.000
78	A	113	TYR	0	-0.017	-0.029	19.718	0.057	0.057	0.000	0.000	0.000	0.000
79	A	114	PRO	0	0.029	0.009	22.326	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	115	ASN	0	-0.019	-0.026	23.239	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	116	MET	0	-0.035	0.000	24.961	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	117	ASP	-1	-0.867	-0.927	26.789	-0.169	-0.169	0.000	0.000	0.000	0.000
83	A	118	GLU	-1	-0.961	-0.961	28.252	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	119	LEU	0	-0.003	0.001	27.292	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	120	PRO	0	0.001	0.013	24.096	0.025	0.025	0.000	0.000	0.000	0.000
86	A	121	VAL	0	0.034	0.002	26.678	0.007	0.007	0.000	0.000	0.000	0.000
87	A	122	VAL	0	-0.002	-0.026	29.743	0.016	0.016	0.000	0.000	0.000	0.000
88	A	123	GLY	0	-0.025	-0.002	32.292	0.011	0.011	0.000	0.000	0.000	0.000
89	A	124	GLY	0	0.007	0.003	32.873	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	125	ALA	0	0.051	0.042	28.745	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	126	GLY	0	-0.040	-0.018	28.259	0.020	0.020	0.000	0.000	0.000	0.000
92	A	127	ARG	1	0.885	0.948	26.015	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	128	GLY	0	-0.006	0.005	22.183	0.028	0.028	0.000	0.000	0.000	0.000
94	A	129	ASP	-1	-0.852	-0.898	20.909	0.161	0.161	0.000	0.000	0.000	0.000
95	A	130	LEU	0	-0.042	-0.021	16.739	0.001	0.001	0.000	0.000	0.000	0.000
96	A	131	TYR	0	-0.036	-0.032	13.694	0.093	0.093	0.000	0.000	0.000	0.000
97	A	132	SER	0	-0.055	-0.044	13.497	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	133	ILE	0	-0.059	-0.036	7.233	0.233	0.233	0.000	0.000	0.000	0.000
99	A	134	GLN	0	0.000	-0.009	10.156	-0.318	-0.318	0.000	0.000	0.000	0.000
100	A	135	SER	0	-0.052	-0.030	7.628	0.027	0.027	0.000	0.000	0.000	0.000
101	A	136	GLU	-1	-0.874	-0.950	6.258	0.089	0.089	0.000	0.000	0.000	0.000
102	A	137	PRO	0	-0.003	-0.015	7.979	-0.518	-0.518	0.000	0.000	0.000	0.000
103	A	138	LYS	1	0.743	0.872	7.816	1.317	1.317	0.000	0.000	0.000	0.000
104	A	139	GLN	0	0.028	0.026	3.024	-0.618	0.061	0.026	-0.205	-0.500	0.000
105	A	140	LEU	0	-0.059	-0.032	2.282	-0.993	0.775	2.241	-1.275	-2.734	0.003
106	A	141	ILE	0	-0.027	-0.014	2.710	-5.482	-2.663	0.898	-1.624	-2.093	-0.022
107	A	142	TYR	0	-0.001	-0.008	4.861	-0.275	-0.200	-0.001	-0.004	-0.070	0.000
108	A	143	SER	0	-0.008	-0.026	6.501	0.819	0.819	0.000	0.000	0.000	0.000
109	A	144	PRO	0	-0.022	-0.013	9.985	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	145	ASN	0	0.053	0.034	12.730	0.026	0.026	0.000	0.000	0.000	0.000
111	A	146	HIS	0	-0.029	-0.012	16.392	0.063	0.063	0.000	0.000	0.000	0.000
112	A	147	TYR	0	-0.022	-0.004	13.557	0.159	0.159	0.000	0.000	0.000	0.000
113	A	148	MET	0	-0.039	0.001	16.339	-0.078	-0.078	0.000	0.000	0.000	0.000
114	A	149	HIS	1	0.862	0.933	13.811	0.870	0.870	0.000	0.000	0.000	0.000
115	A	150	GLY	0	0.027	0.016	15.061	0.028	0.028	0.000	0.000	0.000	0.000
116	A	151	PHE	0	-0.021	-0.021	14.236	-0.061	-0.061	0.000	0.000	0.000	0.000
117	A	152	VAL	0	0.014	0.012	16.101	0.042	0.042	0.000	0.000	0.000	0.000
118	A	153	ASN	0	0.037	0.019	16.473	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	154	PRO	0	-0.028	-0.007	16.308	0.043	0.043	0.000	0.000	0.000	0.000
120	A	155	THR	0	-0.057	-0.042	17.670	0.051	0.051	0.000	0.000	0.000	0.000
121	A	156	ASP	-1	-0.889	-0.954	20.566	-0.208	-0.208	0.000	0.000	0.000	0.000
122	A	157	LYS	1	0.818	0.907	18.398	0.476	0.476	0.000	0.000	0.000	0.000
123	A	158	THR	0	0.009	-0.003	21.103	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	159	LEU	0	-0.019	0.012	15.417	0.022	0.022	0.000	0.000	0.000	0.000
125	A	160	PRO	0	-0.016	0.016	15.475	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	161	ILE	0	-0.017	-0.013	11.868	-0.094	-0.094	0.000	0.000	0.000	0.000
127	A	162	VAL	0	-0.053	-0.024	11.493	0.146	0.146	0.000	0.000	0.000	0.000
128	A	163	PHE	0	0.031	0.027	11.058	-0.316	-0.316	0.000	0.000	0.000	0.000
129	A	164	VAL	0	0.016	-0.009	10.645	0.116	0.116	0.000	0.000	0.000	0.000
130	A	165	TRP	0	-0.003	-0.016	11.994	-0.131	-0.131	0.000	0.000	0.000	0.000
131	A	166	MET	0	0.017	0.003	13.270	0.044	0.044	0.000	0.000	0.000	0.000
132	A	167	ARG	1	0.882	0.943	15.170	0.829	0.829	0.000	0.000	0.000	0.000
133	A	168	ASN	0	-0.038	-0.033	17.692	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	169	GLU	-1	-0.909	-0.975	18.306	-0.609	-0.609	0.000	0.000	0.000	0.000
135	A	170	VAL	0	-0.055	-0.021	21.495	0.055	0.055	0.000	0.000	0.000	0.000
136	A	171	ALA	0	-0.017	0.012	21.922	0.031	0.031	0.000	0.000	0.000	0.000
137	A	172	PRO	0	-0.025	0.000	23.961	0.015	0.015	0.000	0.000	0.000	0.000
138	A	173	ASP	-1	-0.850	-0.914	26.066	-0.541	-0.541	0.000	0.000	0.000	0.000
139	A	174	PHE	0	-0.012	0.007	24.684	0.029	0.029	0.000	0.000	0.000	0.000
140	A	175	PRO	0	0.010	-0.004	27.442	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	176	TYR	0	-0.023	-0.014	24.644	0.009	0.009	0.000	0.000	0.000	0.000
142	A	177	HIS	1	0.796	0.880	24.096	0.468	0.468	0.000	0.000	0.000	0.000
143	A	178	ASP	-1	-0.730	-0.823	20.509	-0.761	-0.761	0.000	0.000	0.000	0.000
144	A	179	GLY	0	0.045	0.018	19.769	-0.080	-0.080	0.000	0.000	0.000	0.000
145	A	180	GLY	0	0.002	0.009	21.579	0.027	0.027	0.000	0.000	0.000	0.000
146	A	181	MET	0	0.015	0.016	17.884	0.062	0.062	0.000	0.000	0.000	0.000
147	A	182	ARG	1	0.898	0.923	21.164	0.664	0.664	0.000	0.000	0.000	0.000
148	A	183	GLH	0	-0.055	-0.076	22.767	0.056	0.056	0.000	0.000	0.000	0.000
149	A	184	TYR	0	0.000	-0.008	22.393	0.031	0.031	0.000	0.000	0.000	0.000
150	A	185	PHE	0	0.037	0.000	19.197	0.039	0.039	0.000	0.000	0.000	0.000
151	A	186	GLN	0	-0.011	-0.003	24.828	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	187	ALA	0	-0.036	0.000	27.739	0.032	0.032	0.000	0.000	0.000	0.000
153	A	188	VAL	0	-0.046	-0.025	26.587	0.032	0.032	0.000	0.000	0.000	0.000
154	A	189	GLY	0	0.017	0.005	27.581	0.019	0.019	0.000	0.000	0.000	0.000
155	A	190	PRO	0	-0.063	-0.012	28.615	0.000	0.000	0.000	0.000	0.000	0.000
156	A	191	ARG	1	0.918	0.954	29.353	0.420	0.420	0.000	0.000	0.000	0.000
157	A	192	ILE	0	-0.045	-0.019	26.577	0.030	0.030	0.000	0.000	0.000	0.000
158	A	193	THR	0	-0.004	-0.012	30.564	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	194	ASP	-1	-0.830	-0.918	32.898	-0.304	-0.304	0.000	0.000	0.000	0.000
160	A	195	LEU	0	0.004	-0.002	26.544	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	196	ASN	0	-0.106	-0.059	30.198	0.000	0.000	0.000	0.000	0.000	0.000
162	A	197	ASN	0	-0.058	-0.026	32.975	0.024	0.024	0.000	0.000	0.000	0.000
163	A	198	LEU	0	0.012	0.018	28.218	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	199	PRO	0	-0.024	0.001	30.749	0.020	0.020	0.000	0.000	0.000	0.000
165	A	200	GLU	-1	-0.924	-0.967	32.170	-0.225	-0.225	0.000	0.000	0.000	0.000
166	A	201	LEU	0	-0.065	-0.007	28.410	0.004	0.004	0.000	0.000	0.000	0.000
167	A	202	THR	0	0.001	-0.028	32.916	0.023	0.023	0.000	0.000	0.000	0.000
168	A	203	ASN	0	0.049	-0.005	34.060	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	204	ALA	0	-0.005	0.010	34.970	0.000	0.000	0.000	0.000	0.000	0.000
170	A	205	GLN	0	0.087	0.063	31.277	0.008	0.008	0.000	0.000	0.000	0.000
171	A	206	ARG	1	0.948	0.973	30.207	0.229	0.229	0.000	0.000	0.000	0.000
172	A	207	ALA	0	-0.015	0.000	30.414	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	208	ALA	0	0.010	0.007	31.518	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	209	PHE	0	0.039	0.015	22.264	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	210	ALA	0	0.053	0.040	26.592	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	211	SER	0	-0.011	-0.018	28.490	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	212	GLU	-1	-0.815	-0.886	29.417	-0.309	-0.309	0.000	0.000	0.000	0.000
178	A	213	ALA	0	-0.008	0.003	24.870	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	214	PRO	0	0.050	0.018	25.822	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	215	LYS	1	0.779	0.883	27.417	0.303	0.303	0.000	0.000	0.000	0.000
181	A	216	TYR	0	-0.061	-0.059	24.445	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	217	GLY	0	0.026	0.025	23.152	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	218	ILE	0	-0.008	-0.025	20.695	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	219	ASN	0	-0.033	-0.011	22.698	0.028	0.028	0.000	0.000	0.000	0.000
185	A	220	GLN	0	-0.028	-0.039	22.389	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	221	SER	0	-0.043	-0.021	23.899	0.024	0.024	0.000	0.000	0.000	0.000
187	A	222	SER	0	-0.040	-0.048	26.291	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	223	TYR	0	-0.004	-0.021	27.985	0.004	0.004	0.000	0.000	0.000	0.000
189	A	224	PHE	0	0.086	0.023	19.473	0.012	0.012	0.000	0.000	0.000	0.000
190	A	225	MET	0	-0.035	-0.017	24.579	0.002	0.002	0.000	0.000	0.000	0.000
191	A	226	GLU	-1	-0.824	-0.872	26.920	-0.153	-0.153	0.000	0.000	0.000	0.000
192	A	227	TYR	0	0.054	0.001	23.042	0.009	0.009	0.000	0.000	0.000	0.000
193	A	228	VAL	0	-0.006	0.007	21.541	0.021	0.021	0.000	0.000	0.000	0.000
194	A	229	ASN	0	-0.099	-0.060	23.776	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	230	THR	0	-0.060	-0.063	22.636	0.016	0.016	0.000	0.000	0.000	0.000
196	A	231	ILE	0	0.056	0.017	18.168	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	232	SER	0	-0.013	0.005	17.661	0.035	0.035	0.000	0.000	0.000	0.000
198	A	233	ASP	-1	-0.761	-0.870	14.760	0.499	0.499	0.000	0.000	0.000	0.000
199	A	234	LYS	1	0.787	0.875	13.856	-0.559	-0.559	0.000	0.000	0.000	0.000
200	A	235	LEU	0	0.045	0.028	7.708	0.012	0.012	0.000	0.000	0.000	0.000
201	A	236	PRO	0	0.012	0.012	11.358	0.331	0.331	0.000	0.000	0.000	0.000
202	A	237	ALA	0	0.058	0.012	9.749	0.087	0.087	0.000	0.000	0.000	0.000
203	A	238	GLN	0	-0.003	-0.001	9.146	0.757	0.757	0.000	0.000	0.000	0.000
204	A	239	ILE	0	0.011	0.010	9.095	0.088	0.088	0.000	0.000	0.000	0.000
205	A	240	ALA	0	0.032	0.024	6.192	-0.141	-0.141	0.000	0.000	0.000	0.000
206	A	241	LYS	1	0.861	0.925	4.389	-0.797	-0.536	-0.001	-0.014	-0.246	0.000
207	A	242	LEU	0	-0.011	0.018	6.088	0.459	0.459	0.000	0.000	0.000	0.000
208	A	243	LYS	1	0.838	0.911	2.486	-15.012	-13.306	7.123	-2.413	-6.416	0.027
209	A	244	ASN	0	-0.014	-0.026	4.810	0.882	0.882	0.000	0.000	0.000	0.000
210	A	245	ASP	-1	-0.783	-0.879	1.734	-34.528	-38.386	14.618	-6.320	-4.440	-0.077
211	A	246	LYS	1	0.890	0.942	4.786	2.731	2.796	-0.001	-0.021	-0.043	0.000
212	A	247	ASP	-1	-0.773	-0.865	8.565	-1.396	-1.396	0.000	0.000	0.000	0.000
213	A	248	LEU	0	0.001	0.016	5.299	0.466	0.466	0.000	0.000	0.000	0.000
214	A	249	GLU	-1	-0.906	-0.969	7.208	-3.039	-3.039	0.000	0.000	0.000	0.000
215	A	250	ARG	1	0.785	0.860	9.593	1.639	1.639	0.000	0.000	0.000	0.000
216	A	251	MET	0	-0.020	-0.013	10.588	0.399	0.399	0.000	0.000	0.000	0.000
217	A	252	VAL	0	0.030	0.013	10.291	0.300	0.300	0.000	0.000	0.000	0.000
218	A	253	GLU	-1	-0.858	-0.902	12.999	-0.940	-0.940	0.000	0.000	0.000	0.000
219	A	254	VAL	0	-0.033	-0.021	15.409	0.214	0.214	0.000	0.000	0.000	0.000
220	A	255	ILE	0	0.012	0.002	14.189	0.174	0.174	0.000	0.000	0.000	0.000
221	A	256	GLU	-1	-0.856	-0.915	15.860	-1.067	-1.067	0.000	0.000	0.000	0.000
222	A	257	ALA	0	-0.042	-0.018	18.643	0.121	0.121	0.000	0.000	0.000	0.000
223	A	258	PHE	0	0.035	0.007	21.004	0.088	0.088	0.000	0.000	0.000	0.000
224	A	259	ASN	0	-0.049	-0.026	19.607	0.157	0.157	0.000	0.000	0.000	0.000
225	A	260	ARG	1	0.843	0.906	18.556	0.968	0.968	0.000	0.000	0.000	0.000
226	A	261	GLY	0	0.009	0.021	24.573	0.053	0.053	0.000	0.000	0.000	0.000
227	A	262	ASP	-1	-0.792	-0.853	24.045	-0.583	-0.583	0.000	0.000	0.000	0.000
228	A	263	LYS	1	0.799	0.863	26.278	0.517	0.517	0.000	0.000	0.000	0.000
229	A	264	SER	0	-0.103	-0.059	24.379	0.009	0.009	0.000	0.000	0.000	0.000
230	A	265	VAL	0	-0.026	-0.007	20.824	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	266	THR	0	-0.040	-0.025	23.266	0.048	0.048	0.000	0.000	0.000	0.000
232	A	268	SER	0	-0.007	0.026	23.516	0.075	0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:HIS)