FMO DATABASE

FMODB ID: 3J19L

Calculation Name: 4RGY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RGY

Chain ID: A

ChEMBL ID:

UniProt ID: B8Y562

Base Structure: X-ray

Registration Date: 2023-09-23

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3157162.358411
FMO2-HF: Nuclear repulsion	3062239.718365
FMO2-HF: Total energy	-94922.640046
FMO2-MP2: Total energy	-95196.485856

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:0:HIS)

Summations of interaction energy for fragment #1(A:0: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.
-6.353	-1.474	2.218	-2.565	-4.532	-0.01

Interaction energy analysis for fragmet #1(A:0: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 : 0.002

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	2	ALA	0	0.016	0.014	3.869	0.960	2.965	-0.013	-0.990	-1.001	0.004
4	A	3	LEU	0	-0.026	-0.006	5.636	-0.358	-0.358	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.001	-0.011	8.660	0.294	0.294	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.007	0.020	12.038	-0.148	-0.148	0.000	0.000	0.000	0.000
7	A	6	CYS	0	-0.025	-0.010	15.387	0.015	0.015	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.853	-0.898	17.900	0.150	0.150	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.045	-0.034	21.569	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	9	PHE	0	-0.042	-0.022	23.846	0.008	0.008	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.024	-0.029	27.007	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.865	-0.951	29.002	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.081	-0.042	31.238	0.002	0.002	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.053	-0.028	29.089	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.000	0.010	32.897	0.006	0.006	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.060	-0.029	29.955	0.009	0.009	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.003	-0.010	27.828	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.045	-0.019	25.056	0.007	0.007	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.010	-0.014	21.189	0.004	0.004	0.000	0.000	0.000	0.000
20	A	19	MET	0	-0.048	-0.027	17.949	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.037	-0.029	13.644	0.061	0.061	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.007	0.002	12.351	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.010	0.006	8.394	0.161	0.161	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.025	0.005	8.123	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.052	0.023	4.814	-0.712	-0.712	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.059	-0.029	2.462	-1.187	1.120	2.230	-1.487	-3.050	-0.014
27	A	26	GLU	-1	-0.990	-0.986	4.360	-1.477	-1.269	-0.001	-0.021	-0.187	0.000
28	A	41	GLU	-1	-0.869	-0.926	15.331	-0.402	-0.402	0.000	0.000	0.000	0.000
29	A	42	HIS	0	0.044	0.023	8.397	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	43	PRO	0	0.051	0.031	12.344	0.124	0.124	0.000	0.000	0.000	0.000
31	A	44	THR	0	-0.048	-0.025	13.357	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	45	LEU	0	-0.014	0.007	14.919	0.087	0.087	0.000	0.000	0.000	0.000
33	A	46	PHE	0	0.018	0.001	16.483	0.002	0.002	0.000	0.000	0.000	0.000
34	A	47	LEU	0	-0.009	-0.018	15.896	0.004	0.004	0.000	0.000	0.000	0.000
35	A	48	LEU	0	-0.009	-0.001	19.251	0.038	0.038	0.000	0.000	0.000	0.000
36	A	49	HIS	0	0.034	0.024	22.398	0.001	0.001	0.000	0.000	0.000	0.000
37	A	50	GLY	0	0.052	0.024	23.703	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	51	LEU	0	-0.004	-0.007	27.028	0.008	0.008	0.000	0.000	0.000	0.000
39	A	52	SER	0	-0.094	-0.069	29.127	0.009	0.009	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.848	-0.909	24.001	0.028	0.028	0.000	0.000	0.000	0.000
41	A	54	ASP	-1	-0.774	-0.856	21.976	0.118	0.118	0.000	0.000	0.000	0.000
42	A	55	HIS	0	0.062	0.021	18.870	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	56	THR	0	-0.044	-0.037	17.641	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	57	ILE	0	-0.089	-0.037	17.740	0.028	0.028	0.000	0.000	0.000	0.000
45	A	58	TRP	0	0.063	-0.004	16.248	0.014	0.014	0.000	0.000	0.000	0.000
46	A	59	LEU	0	0.020	0.027	10.837	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	60	ARG	1	0.792	0.893	14.703	-0.123	-0.123	0.000	0.000	0.000	0.000
48	A	61	ARG	1	0.861	0.942	17.588	-0.106	-0.106	0.000	0.000	0.000	0.000
49	A	62	THR	0	0.008	0.009	15.859	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	63	SER	0	-0.047	-0.015	12.028	0.092	0.092	0.000	0.000	0.000	0.000
51	A	64	ILE	0	0.016	0.004	11.294	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.847	-0.944	6.294	0.626	0.626	0.000	0.000	0.000	0.000
53	A	66	ARG	1	0.886	0.932	7.211	-0.479	-0.479	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.117	-0.093	8.251	-0.109	-0.109	0.000	0.000	0.000	0.000
55	A	68	VAL	0	0.047	0.011	7.813	0.026	0.026	0.000	0.000	0.000	0.000
56	A	69	ALA	0	-0.026	-0.003	3.394	-0.405	-0.225	0.003	-0.046	-0.137	0.000
57	A	70	GLU	-1	-0.933	-0.976	4.470	-3.076	-2.897	-0.001	-0.021	-0.157	0.000
58	A	71	MET	0	-0.090	-0.030	6.331	0.343	0.343	0.000	0.000	0.000	0.000
59	A	72	GLY	0	0.002	0.014	7.178	0.210	0.210	0.000	0.000	0.000	0.000
60	A	73	LEU	0	-0.043	-0.019	8.484	0.332	0.332	0.000	0.000	0.000	0.000
61	A	74	ALA	0	0.028	0.013	9.476	-0.213	-0.213	0.000	0.000	0.000	0.000
62	A	75	VAL	0	-0.036	-0.021	11.300	0.174	0.174	0.000	0.000	0.000	0.000
63	A	76	VAL	0	0.013	0.011	13.415	0.045	0.045	0.000	0.000	0.000	0.000
64	A	77	MET	0	-0.021	0.000	12.790	0.031	0.031	0.000	0.000	0.000	0.000
65	A	78	PRO	0	0.040	0.014	18.038	0.053	0.053	0.000	0.000	0.000	0.000
66	A	79	ALA	0	-0.013	-0.007	21.332	0.003	0.003	0.000	0.000	0.000	0.000
67	A	80	VAL	0	0.001	-0.005	24.268	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	81	HIS	0	0.066	0.055	27.545	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	82	ARG	1	0.818	0.859	29.507	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	83	SER	0	0.012	-0.013	30.789	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	84	PHE	0	0.051	-0.014	32.073	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	85	TYR	0	-0.001	0.003	25.651	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	86	THR	0	-0.005	-0.020	30.999	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.811	-0.871	34.558	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	88	MET	0	-0.076	-0.006	35.834	0.002	0.002	0.000	0.000	0.000	0.000
76	A	89	ALA	0	-0.001	0.006	38.445	0.003	0.003	0.000	0.000	0.000	0.000
77	A	90	HIS	0	-0.079	-0.038	41.444	0.004	0.004	0.000	0.000	0.000	0.000
78	A	91	GLY	0	0.003	-0.016	38.271	0.004	0.004	0.000	0.000	0.000	0.000
79	A	92	LEU	0	-0.015	0.016	33.850	0.001	0.001	0.000	0.000	0.000	0.000
80	A	93	GLN	0	0.018	0.014	34.751	0.000	0.000	0.000	0.000	0.000	0.000
81	A	94	TYR	0	0.051	-0.024	29.798	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	95	TRP	0	-0.009	0.006	30.375	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	96	THR	0	-0.017	-0.032	31.039	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	97	PHE	0	-0.025	-0.007	25.504	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	98	ILE	0	-0.016	-0.005	24.027	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.043	-0.039	26.291	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.830	-0.890	28.627	-0.137	-0.137	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.789	-0.869	27.691	-0.056	-0.056	0.000	0.000	0.000	0.000
89	A	102	LEU	0	0.019	0.016	21.288	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	103	PRO	0	0.001	-0.012	22.384	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	104	ALA	0	-0.005	0.005	22.489	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	105	LEU	0	-0.004	0.002	23.102	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	106	ALA	0	0.033	0.019	18.414	0.002	0.002	0.000	0.000	0.000	0.000
94	A	107	ARG	1	0.840	0.909	18.418	0.309	0.309	0.000	0.000	0.000	0.000
95	A	108	SER	0	-0.100	-0.040	20.232	0.006	0.006	0.000	0.000	0.000	0.000
96	A	109	PHE	0	-0.056	-0.030	17.808	0.028	0.028	0.000	0.000	0.000	0.000
97	A	110	PHE	0	0.001	-0.006	13.513	0.017	0.017	0.000	0.000	0.000	0.000
98	A	111	PRO	0	0.012	0.014	12.500	0.018	0.018	0.000	0.000	0.000	0.000
99	A	112	LEU	0	-0.024	-0.008	13.789	-0.149	-0.149	0.000	0.000	0.000	0.000
100	A	113	ALA	0	0.016	0.005	16.053	0.080	0.080	0.000	0.000	0.000	0.000
101	A	114	THR	0	-0.086	-0.064	17.980	0.041	0.041	0.000	0.000	0.000	0.000
102	A	115	ALA	0	-0.001	0.013	21.172	0.032	0.032	0.000	0.000	0.000	0.000
103	A	116	ARG	1	0.836	0.924	21.890	0.216	0.216	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-0.919	-0.980	21.750	-0.332	-0.332	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.876	-0.935	17.505	-0.599	-0.599	0.000	0.000	0.000	0.000
106	A	119	THR	0	-0.012	-0.010	17.871	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	120	PHE	0	-0.002	-0.016	16.051	0.047	0.047	0.000	0.000	0.000	0.000
108	A	121	VAL	0	-0.039	-0.006	20.095	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	122	ALA	0	0.028	0.011	19.774	0.005	0.005	0.000	0.000	0.000	0.000
110	A	123	GLY	0	0.056	0.024	21.795	0.005	0.005	0.000	0.000	0.000	0.000
111	A	124	LEU	0	0.009	0.034	22.608	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	125	SER	0	-0.016	-0.009	25.185	0.015	0.015	0.000	0.000	0.000	0.000
113	A	126	MET	0	-0.066	0.004	28.357	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	127	GLY	0	0.071	0.034	25.596	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	128	GLY	0	-0.015	0.004	26.169	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	129	TYR	0	-0.010	-0.031	27.312	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	130	GLY	0	0.021	0.002	28.317	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	131	ALA	0	0.018	0.011	24.707	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	132	LEU	0	0.007	0.004	26.421	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.807	0.916	29.360	0.074	0.074	0.000	0.000	0.000	0.000
121	A	134	LEU	0	-0.045	-0.029	25.511	0.001	0.001	0.000	0.000	0.000	0.000
122	A	135	GLY	0	0.008	-0.005	28.196	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	136	MET	0	-0.026	-0.021	28.869	0.000	0.000	0.000	0.000	0.000	0.000
124	A	137	ARG	1	0.766	0.892	32.105	0.095	0.095	0.000	0.000	0.000	0.000
125	A	138	HIS	1	0.767	0.862	29.528	0.144	0.144	0.000	0.000	0.000	0.000
126	A	139	PRO	0	0.095	0.066	29.150	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.794	-0.895	29.431	-0.173	-0.173	0.000	0.000	0.000	0.000
128	A	141	ARG	1	0.745	0.853	26.231	0.143	0.143	0.000	0.000	0.000	0.000
129	A	142	PHE	0	0.005	0.006	22.881	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	143	ALA	0	0.028	0.033	21.990	0.024	0.024	0.000	0.000	0.000	0.000
131	A	144	ALA	0	-0.045	-0.031	21.712	0.011	0.011	0.000	0.000	0.000	0.000
132	A	145	ALA	0	0.002	0.009	23.278	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	146	ALA	0	-0.019	-0.005	22.494	0.009	0.009	0.000	0.000	0.000	0.000
134	A	147	SER	0	0.001	-0.003	24.632	0.010	0.010	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.006	0.002	21.749	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	149	SER	0	0.002	-0.037	26.099	0.008	0.008	0.000	0.000	0.000	0.000
137	A	150	GLY	0	0.015	0.016	29.462	0.009	0.009	0.000	0.000	0.000	0.000
138	A	151	ALA	0	-0.013	-0.013	30.487	0.006	0.006	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.037	-0.026	30.744	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	153	ASP	-1	-0.740	-0.832	34.626	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	154	ILE	0	-0.039	-0.009	36.504	0.003	0.003	0.000	0.000	0.000	0.000
142	A	155	THR	0	-0.101	-0.058	39.369	0.007	0.007	0.000	0.000	0.000	0.000
143	A	168	VAL	0	0.033	0.000	41.913	0.000	0.000	0.000	0.000	0.000	0.000
144	A	169	TRP	0	0.058	0.035	38.301	0.001	0.001	0.000	0.000	0.000	0.000
145	A	170	VAL	0	0.050	0.015	42.071	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	171	ALA	0	-0.033	-0.014	44.748	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	172	GLU	-1	-0.807	-0.874	37.044	0.004	0.004	0.000	0.000	0.000	0.000
148	A	173	GLN	0	0.044	0.011	37.389	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	174	ARG	1	0.955	0.986	41.142	0.007	0.007	0.000	0.000	0.000	0.000
150	A	175	ASN	0	-0.001	-0.009	40.772	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	176	ILE	0	-0.041	-0.001	36.504	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	177	PHE	0	0.059	0.013	36.925	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	178	GLY	0	0.014	0.014	41.689	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.890	-0.955	45.179	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	180	LEU	0	-0.018	-0.021	43.587	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	181	ALA	0	-0.049	-0.024	46.456	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.024	-0.017	47.540	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	183	LEU	0	-0.003	0.019	41.502	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	184	PRO	0	0.011	0.014	43.603	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	185	GLY	0	-0.004	-0.003	43.996	0.002	0.002	0.000	0.000	0.000	0.000
161	A	186	SER	0	-0.051	-0.042	42.067	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	187	ASP	-1	-0.888	-0.953	39.050	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	188	HIS	0	0.088	0.040	37.318	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	189	ASP	-1	-0.751	-0.852	37.443	-0.065	-0.065	0.000	0.000	0.000	0.000
165	A	190	LEU	0	0.028	0.006	32.933	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	191	PHE	0	0.023	0.010	36.779	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	192	ALA	0	0.063	0.046	39.710	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	193	LEU	0	-0.091	-0.040	34.972	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	194	ALA	0	0.045	0.012	36.613	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.918	-0.964	37.599	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	196	ARG	1	0.839	0.938	38.876	0.080	0.080	0.000	0.000	0.000	0.000
172	A	197	MET	0	-0.002	0.009	33.479	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	198	ALA	0	-0.014	-0.009	37.105	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	199	GLN	0	-0.098	-0.054	39.316	0.005	0.005	0.000	0.000	0.000	0.000
175	A	200	SER	0	-0.068	-0.025	36.584	0.004	0.004	0.000	0.000	0.000	0.000
176	A	201	ASP	-1	-0.920	-0.953	38.720	-0.113	-0.113	0.000	0.000	0.000	0.000
177	A	202	GLY	0	-0.019	-0.003	36.787	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	203	PRO	0	-0.041	-0.019	31.037	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	204	VAL	0	0.075	0.027	31.375	0.006	0.006	0.000	0.000	0.000	0.000
180	A	205	PRO	0	-0.043	-0.007	26.592	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	206	LYS	1	0.888	0.941	22.829	0.321	0.321	0.000	0.000	0.000	0.000
182	A	207	LEU	0	0.019	0.008	26.053	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	208	TYR	0	-0.022	-0.042	24.296	0.001	0.001	0.000	0.000	0.000	0.000
184	A	209	GLN	0	-0.036	-0.037	26.847	0.001	0.001	0.000	0.000	0.000	0.000
185	A	210	CYS	0	-0.050	0.008	25.879	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	211	CYS	0	-0.031	-0.006	28.265	0.006	0.006	0.000	0.000	0.000	0.000
187	A	212	GLY	0	0.033	0.046	30.281	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	213	THR	0	-0.024	-0.061	31.193	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.807	-0.874	34.062	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	215	ASP	-1	-0.790	-0.857	31.114	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	216	PHE	0	-0.021	-0.019	33.338	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	217	LEU	0	-0.001	0.003	32.688	0.001	0.001	0.000	0.000	0.000	0.000
193	A	218	TYR	0	-0.012	-0.022	34.479	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	219	GLU	-1	-0.857	-0.942	36.139	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	220	ASP	-1	-0.864	-0.918	36.988	-0.046	-0.046	0.000	0.000	0.000	0.000
196	A	221	ASN	0	-0.053	-0.046	32.185	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	222	VAL	0	0.022	0.021	35.304	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	223	ARG	1	0.783	0.853	37.981	0.046	0.046	0.000	0.000	0.000	0.000
199	A	224	PHE	0	-0.016	-0.010	32.873	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	225	ARG	1	0.805	0.883	34.968	0.072	0.072	0.000	0.000	0.000	0.000
201	A	226	ASP	-1	-0.815	-0.894	36.263	-0.079	-0.079	0.000	0.000	0.000	0.000
202	A	227	HIS	0	-0.051	-0.001	39.218	0.002	0.002	0.000	0.000	0.000	0.000
203	A	228	VAL	0	-0.015	-0.011	34.480	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	229	ARG	1	0.851	0.923	32.869	0.116	0.116	0.000	0.000	0.000	0.000
205	A	230	GLY	0	-0.030	-0.008	38.883	0.000	0.000	0.000	0.000	0.000	0.000
206	A	231	LEU	0	-0.056	-0.029	39.810	0.002	0.002	0.000	0.000	0.000	0.000
207	A	232	GLY	0	-0.041	-0.012	39.782	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	233	LEU	0	-0.043	-0.014	34.170	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	234	ASP	-1	-0.927	-0.971	31.184	-0.167	-0.167	0.000	0.000	0.000	0.000
210	A	235	PHE	0	0.039	0.003	29.875	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	236	MET	0	-0.024	0.009	25.937	0.014	0.014	0.000	0.000	0.000	0.000
212	A	237	TYR	0	-0.043	-0.064	28.980	0.001	0.001	0.000	0.000	0.000	0.000
213	A	238	GLU	-1	-0.805	-0.853	25.104	-0.179	-0.179	0.000	0.000	0.000	0.000
214	A	239	GLU	-1	-0.800	-0.859	29.447	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	240	SER	0	-0.026	-0.031	29.070	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	241	PRO	0	-0.015	-0.001	31.512	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	GLY	0	-0.003	0.003	29.841	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	243	GLU	-1	-0.923	-0.953	30.416	0.006	0.006	0.000	0.000	0.000	0.000
219	A	244	HIS	1	0.769	0.869	29.597	0.024	0.024	0.000	0.000	0.000	0.000
220	A	245	GLU	-1	-0.860	-0.934	25.995	0.025	0.025	0.000	0.000	0.000	0.000
221	A	246	TRP	0	0.045	0.004	19.981	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	247	GLY	0	-0.004	0.002	21.850	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	248	TYR	0	0.042	0.007	22.366	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	249	TRP	0	-0.005	-0.023	22.082	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	250	ASP	-1	-0.781	-0.866	16.701	-0.053	-0.053	0.000	0.000	0.000	0.000
226	A	251	ALA	0	-0.002	0.007	18.423	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	252	GLN	0	-0.010	-0.032	20.286	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	253	ILE	0	-0.014	-0.006	16.270	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	254	GLN	0	-0.034	-0.021	15.006	-0.070	-0.070	0.000	0.000	0.000	0.000
230	A	255	ARG	1	0.829	0.899	16.771	0.130	0.130	0.000	0.000	0.000	0.000
231	A	256	VAL	0	-0.005	-0.002	19.170	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	257	LEU	0	-0.009	-0.014	12.829	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	258	ALA	0	-0.005	-0.003	16.175	-0.046	-0.046	0.000	0.000	0.000	0.000
234	A	259	TRP	0	-0.027	-0.005	17.217	0.013	0.013	0.000	0.000	0.000	0.000
235	A	260	LEU	0	0.007	0.022	15.621	0.037	0.037	0.000	0.000	0.000	0.000
236	A	261	PRO	0	-0.068	-0.014	19.090	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	262	LEU	0	-0.023	-0.012	12.651	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)