FMO DATABASE

FMODB ID: JQ5L9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3152137.494071
FMO2-HF: Nuclear repulsion	3057215.064632
FMO2-HF: Total energy	-94922.429439
FMO2-MP2: Total energy	-95196.316493

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.
-5.213	0.0060000000000004	1.068	-2.361	-3.928	-0.002

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 : 0.004 / 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	0.004	0.009	3.776	0.434	3.008	-0.022	-1.242	-1.311	0.007
4	A	3	LEU	0	-0.018	-0.008	5.564	-0.364	-0.364	0.000	0.000	0.000	0.000
5	A	4	PHE	0	-0.012	-0.015	8.824	0.194	0.194	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.003	0.014	12.113	-0.126	-0.126	0.000	0.000	0.000	0.000
7	A	6	CYS	0	-0.027	-0.007	15.470	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.838	-0.895	17.971	0.184	0.184	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.041	-0.029	21.337	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	9	PHE	0	-0.032	-0.021	23.690	0.008	0.008	0.000	0.000	0.000	0.000
11	A	10	SER	0	-0.046	-0.037	27.202	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.854	-0.952	28.712	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.111	-0.056	31.145	0.002	0.002	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.070	-0.035	28.975	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.004	0.016	32.735	0.005	0.005	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.068	-0.041	29.746	0.009	0.009	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.000	-0.004	27.522	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.046	-0.022	24.744	0.011	0.011	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.025	-0.016	20.814	0.004	0.004	0.000	0.000	0.000	0.000
20	A	19	MET	0	-0.080	-0.029	17.892	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	20	THR	0	-0.037	-0.028	13.652	0.054	0.054	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.001	-0.004	12.279	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.017	0.007	8.370	0.152	0.152	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.021	0.004	8.148	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.055	0.019	5.106	-0.579	-0.579	0.000	0.000	0.000	0.000
26	A	25	GLN	0	-0.065	-0.029	2.557	-0.149	2.099	1.093	-1.070	-2.272	-0.009
27	A	26	GLU	-1	-0.985	-0.985	4.512	-1.959	-1.786	-0.001	-0.012	-0.160	0.000
28	A	41	GLU	-1	-0.953	-0.996	15.357	-0.419	-0.419	0.000	0.000	0.000	0.000
29	A	42	HIS	0	0.032	0.013	8.814	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	43	PRO	0	0.070	0.044	13.014	0.111	0.111	0.000	0.000	0.000	0.000
31	A	44	THR	0	-0.053	-0.025	13.762	-0.109	-0.109	0.000	0.000	0.000	0.000
32	A	45	LEU	0	-0.018	0.001	15.054	0.074	0.074	0.000	0.000	0.000	0.000
33	A	46	PHE	0	0.003	-0.005	16.556	0.007	0.007	0.000	0.000	0.000	0.000
34	A	47	LEU	0	-0.003	-0.013	15.998	0.009	0.009	0.000	0.000	0.000	0.000
35	A	48	LEU	0	-0.011	-0.013	19.250	0.035	0.035	0.000	0.000	0.000	0.000
36	A	49	HIS	0	0.021	0.027	22.365	0.004	0.004	0.000	0.000	0.000	0.000
37	A	50	GLY	0	0.046	0.023	23.536	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	51	LEU	0	0.008	-0.004	26.755	0.006	0.006	0.000	0.000	0.000	0.000
39	A	52	SER	0	-0.107	-0.060	29.758	0.011	0.011	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.832	-0.913	24.056	0.099	0.099	0.000	0.000	0.000	0.000
41	A	54	ASP	-1	-0.799	-0.870	22.411	0.167	0.167	0.000	0.000	0.000	0.000
42	A	55	HIS	0	0.022	0.002	18.774	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	56	THR	0	-0.041	-0.040	18.014	0.026	0.026	0.000	0.000	0.000	0.000
44	A	57	ILE	0	-0.074	-0.029	18.088	0.048	0.048	0.000	0.000	0.000	0.000
45	A	58	TRP	0	0.051	0.001	16.411	0.021	0.021	0.000	0.000	0.000	0.000
46	A	59	LEU	0	0.008	0.020	10.967	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	60	ARG	1	0.839	0.918	14.529	-0.217	-0.217	0.000	0.000	0.000	0.000
48	A	61	ARG	1	0.891	0.950	17.133	-0.186	-0.186	0.000	0.000	0.000	0.000
49	A	62	THR	0	0.014	0.007	15.744	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	63	SER	0	-0.046	-0.007	11.962	0.124	0.124	0.000	0.000	0.000	0.000
51	A	64	ILE	0	0.033	0.010	11.407	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.863	-0.952	6.287	1.315	1.315	0.000	0.000	0.000	0.000
53	A	66	ARG	1	0.909	0.948	7.237	-0.719	-0.719	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.125	-0.095	8.151	-0.193	-0.193	0.000	0.000	0.000	0.000
55	A	68	VAL	0	0.042	0.005	7.863	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	69	ALA	0	-0.032	-0.006	3.868	-0.327	-0.250	-0.001	-0.014	-0.062	0.000
57	A	70	GLU	-1	-0.946	-0.970	4.293	-2.752	-2.605	-0.001	-0.023	-0.123	0.000
58	A	71	MET	0	-0.087	-0.037	6.648	0.277	0.277	0.000	0.000	0.000	0.000
59	A	72	GLY	0	0.002	0.014	7.635	0.164	0.164	0.000	0.000	0.000	0.000
60	A	73	LEU	0	-0.036	-0.015	8.907	0.278	0.278	0.000	0.000	0.000	0.000
61	A	74	ALA	0	0.028	0.015	9.634	-0.196	-0.196	0.000	0.000	0.000	0.000
62	A	75	VAL	0	-0.030	-0.017	11.444	0.150	0.150	0.000	0.000	0.000	0.000
63	A	76	VAL	0	0.010	0.008	13.566	0.051	0.051	0.000	0.000	0.000	0.000
64	A	77	MET	0	-0.026	-0.006	12.964	0.033	0.033	0.000	0.000	0.000	0.000
65	A	78	PRO	0	0.031	0.019	18.100	0.045	0.045	0.000	0.000	0.000	0.000
66	A	79	ALA	0	0.035	-0.003	21.406	0.011	0.011	0.000	0.000	0.000	0.000
67	A	80	VAL	0	-0.020	-0.016	24.438	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	81	HIS	0	0.069	0.059	27.839	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	82	ARG	1	0.803	0.853	29.831	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	83	SER	0	0.042	0.001	30.911	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	84	PHE	0	0.043	-0.013	31.943	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	85	TYR	0	0.007	0.006	25.732	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	86	THR	0	-0.009	-0.016	31.174	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.814	-0.870	34.767	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	88	MET	0	-0.082	-0.021	36.107	0.002	0.002	0.000	0.000	0.000	0.000
76	A	89	ALA	0	-0.001	0.021	38.668	0.000	0.000	0.000	0.000	0.000	0.000
77	A	90	HIS	0	-0.080	-0.041	41.615	0.002	0.002	0.000	0.000	0.000	0.000
78	A	91	GLY	0	0.015	-0.015	38.489	0.005	0.005	0.000	0.000	0.000	0.000
79	A	92	LEU	0	-0.011	0.014	33.576	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	93	GLN	0	0.027	0.010	34.988	0.001	0.001	0.000	0.000	0.000	0.000
81	A	94	TYR	0	0.065	-0.017	29.926	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	95	TRP	0	-0.007	0.009	30.536	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	96	THR	0	-0.019	-0.032	31.281	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	97	PHE	0	-0.029	-0.007	25.465	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	98	ILE	0	-0.023	-0.013	24.252	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.047	-0.044	26.461	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.836	-0.897	28.759	-0.118	-0.118	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.755	-0.851	27.238	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	102	LEU	0	0.007	0.011	21.392	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	103	PRO	0	0.013	-0.004	22.229	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	104	ALA	0	-0.010	0.001	22.441	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	105	LEU	0	0.013	0.008	22.798	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	106	ALA	0	0.012	0.010	18.353	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	107	ARG	1	0.840	0.908	18.364	0.266	0.266	0.000	0.000	0.000	0.000
95	A	108	SER	0	-0.090	-0.029	20.154	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	109	PHE	0	-0.055	-0.030	17.572	0.017	0.017	0.000	0.000	0.000	0.000
97	A	110	PHE	0	-0.002	-0.007	13.397	0.001	0.001	0.000	0.000	0.000	0.000
98	A	111	PRO	0	0.021	0.022	12.565	0.026	0.026	0.000	0.000	0.000	0.000
99	A	112	LEU	0	-0.044	-0.024	14.030	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	113	ALA	0	0.048	0.034	16.293	0.064	0.064	0.000	0.000	0.000	0.000
101	A	114	THR	0	-0.038	-0.026	18.419	0.044	0.044	0.000	0.000	0.000	0.000
102	A	115	ALA	0	0.032	0.025	21.837	0.031	0.031	0.000	0.000	0.000	0.000
103	A	116	ARG	1	0.886	0.941	22.230	0.177	0.177	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-1.000	-1.008	21.674	-0.319	-0.319	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.868	-0.922	18.005	-0.525	-0.525	0.000	0.000	0.000	0.000
106	A	119	THR	0	-0.025	-0.017	18.400	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	120	PHE	0	0.004	-0.008	16.467	0.042	0.042	0.000	0.000	0.000	0.000
108	A	121	VAL	0	-0.028	0.001	20.226	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	122	ALA	0	0.037	0.014	20.068	0.005	0.005	0.000	0.000	0.000	0.000
110	A	123	GLY	0	0.045	0.030	21.892	0.005	0.005	0.000	0.000	0.000	0.000
111	A	124	LEU	0	0.016	0.036	22.691	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	125	SER	0	-0.021	-0.014	25.365	0.010	0.010	0.000	0.000	0.000	0.000
113	A	126	MET	0	-0.054	0.012	28.345	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	127	GLY	0	0.069	0.027	25.797	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	128	GLY	0	-0.006	0.010	26.441	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	129	TYR	0	-0.038	-0.049	27.652	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	130	GLY	0	0.014	-0.002	28.555	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	131	ALA	0	0.014	0.006	25.048	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	132	LEU	0	0.017	0.004	26.768	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.879	0.963	29.708	0.041	0.041	0.000	0.000	0.000	0.000
121	A	134	LEU	0	-0.042	-0.023	25.881	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	135	GLY	0	0.007	0.004	28.462	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	136	MET	0	-0.009	-0.015	29.065	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	137	ARG	1	0.761	0.889	32.480	0.066	0.066	0.000	0.000	0.000	0.000
125	A	138	HIS	1	0.763	0.863	30.110	0.113	0.113	0.000	0.000	0.000	0.000
126	A	139	PRO	0	0.096	0.074	29.641	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.797	-0.903	29.681	-0.144	-0.144	0.000	0.000	0.000	0.000
128	A	141	ARG	1	0.757	0.857	26.766	0.118	0.118	0.000	0.000	0.000	0.000
129	A	142	PHE	0	-0.006	0.000	23.303	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	143	ALA	0	0.035	0.028	22.398	0.019	0.019	0.000	0.000	0.000	0.000
131	A	144	ALA	0	-0.043	-0.029	22.017	0.009	0.009	0.000	0.000	0.000	0.000
132	A	145	ALA	0	-0.006	0.005	23.519	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	146	ALA	0	-0.018	-0.007	22.618	0.008	0.008	0.000	0.000	0.000	0.000
134	A	147	SER	0	-0.004	-0.004	24.686	0.009	0.009	0.000	0.000	0.000	0.000
135	A	148	LEU	0	-0.013	-0.016	21.728	0.001	0.001	0.000	0.000	0.000	0.000
136	A	149	SER	0	0.022	-0.008	26.136	0.009	0.009	0.000	0.000	0.000	0.000
137	A	150	GLY	0	0.019	0.012	29.388	0.008	0.008	0.000	0.000	0.000	0.000
138	A	151	ALA	0	-0.021	-0.013	30.581	0.004	0.004	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.022	-0.023	30.998	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	153	ASP	-1	-0.743	-0.826	34.846	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	154	ILE	0	-0.045	-0.012	36.297	0.004	0.004	0.000	0.000	0.000	0.000
142	A	155	THR	0	-0.083	-0.053	39.154	0.005	0.005	0.000	0.000	0.000	0.000
143	A	168	VAL	0	0.022	-0.006	41.829	0.000	0.000	0.000	0.000	0.000	0.000
144	A	169	TRP	0	0.080	0.040	38.484	0.000	0.000	0.000	0.000	0.000	0.000
145	A	170	VAL	0	0.059	0.021	42.039	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	171	ALA	0	-0.041	-0.023	44.518	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	172	GLU	-1	-0.797	-0.860	37.042	0.034	0.034	0.000	0.000	0.000	0.000
148	A	173	GLN	0	0.041	0.016	37.672	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	174	ARG	1	0.949	0.982	41.342	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	175	ASN	0	-0.003	-0.003	40.865	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	176	ILE	0	-0.017	0.002	36.388	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	177	PHE	0	0.044	0.002	36.726	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	178	GLY	0	0.001	0.011	41.542	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.932	-0.977	45.004	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	180	LEU	0	0.003	-0.016	43.709	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	181	ALA	0	-0.032	-0.011	46.509	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.019	-0.006	47.573	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	183	LEU	0	-0.012	0.007	41.600	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	184	PRO	0	0.005	0.017	43.852	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	185	GLY	0	-0.010	-0.002	44.234	0.001	0.001	0.000	0.000	0.000	0.000
161	A	186	SER	0	-0.063	-0.038	42.580	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	187	ASP	-1	-0.882	-0.954	39.447	-0.046	-0.046	0.000	0.000	0.000	0.000
163	A	188	HIS	0	0.039	0.011	37.804	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	189	ASP	-1	-0.765	-0.862	37.706	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	190	LEU	0	0.011	-0.005	33.187	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	191	PHE	0	0.038	0.017	37.007	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	192	ALA	0	0.066	0.047	39.877	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	193	LEU	0	-0.097	-0.053	35.265	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	194	ALA	0	0.045	0.014	36.888	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	195	GLU	-1	-0.921	-0.962	37.855	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	196	ARG	1	0.871	0.938	39.059	0.058	0.058	0.000	0.000	0.000	0.000
172	A	197	MET	0	-0.020	-0.001	33.796	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	198	ALA	0	-0.005	0.004	37.622	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	199	GLN	0	-0.070	-0.032	39.744	0.002	0.002	0.000	0.000	0.000	0.000
175	A	200	SER	0	-0.063	-0.012	37.124	0.001	0.001	0.000	0.000	0.000	0.000
176	A	201	ASP	-1	-0.921	-0.957	39.288	-0.094	-0.094	0.000	0.000	0.000	0.000
177	A	202	GLY	0	-0.032	-0.009	36.719	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	203	PRO	0	-0.053	-0.029	31.055	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	204	VAL	0	0.066	0.017	31.876	0.006	0.006	0.000	0.000	0.000	0.000
180	A	205	PRO	0	-0.077	-0.029	26.928	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	206	LYS	1	0.898	0.949	23.047	0.245	0.245	0.000	0.000	0.000	0.000
182	A	207	LEU	0	0.023	0.008	26.468	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	208	TYR	0	-0.015	-0.036	24.607	0.004	0.004	0.000	0.000	0.000	0.000
184	A	209	GLN	0	-0.028	-0.032	27.007	0.000	0.000	0.000	0.000	0.000	0.000
185	A	210	CYS	0	-0.041	0.006	26.225	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	211	CYS	0	-0.031	-0.008	28.607	0.005	0.005	0.000	0.000	0.000	0.000
187	A	212	GLY	0	0.024	0.036	30.373	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	213	THR	0	-0.016	-0.058	31.248	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.821	-0.876	34.188	0.019	0.019	0.000	0.000	0.000	0.000
190	A	215	ASP	-1	-0.808	-0.884	31.247	0.024	0.024	0.000	0.000	0.000	0.000
191	A	216	PHE	0	0.006	-0.004	33.238	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	217	LEU	0	-0.026	-0.014	32.390	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	218	TYR	0	-0.018	-0.023	34.585	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	219	GLU	-1	-0.855	-0.940	36.290	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	220	ASP	-1	-0.875	-0.924	37.195	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	221	ASN	0	-0.061	-0.049	32.553	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	222	VAL	0	0.018	0.023	35.715	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	223	ARG	1	0.800	0.861	38.154	0.013	0.013	0.000	0.000	0.000	0.000
199	A	224	PHE	0	-0.020	-0.009	33.326	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	225	ARG	1	0.831	0.904	35.147	0.032	0.032	0.000	0.000	0.000	0.000
201	A	226	ASP	-1	-0.850	-0.918	36.700	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	227	HIS	0	-0.055	-0.014	39.454	0.000	0.000	0.000	0.000	0.000	0.000
203	A	228	VAL	0	-0.001	-0.008	34.863	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	229	ARG	1	0.900	0.950	33.638	0.066	0.066	0.000	0.000	0.000	0.000
205	A	230	GLY	0	-0.036	-0.008	39.039	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	231	LEU	0	-0.045	-0.023	40.096	0.000	0.000	0.000	0.000	0.000	0.000
207	A	232	GLY	0	-0.036	-0.004	39.870	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	233	LEU	0	-0.044	-0.015	34.157	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	234	ASP	-1	-0.950	-0.979	31.839	-0.118	-0.118	0.000	0.000	0.000	0.000
210	A	235	PHE	0	0.031	0.011	30.352	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	236	MET	0	-0.041	-0.011	26.373	0.008	0.008	0.000	0.000	0.000	0.000
212	A	237	TYR	0	-0.064	-0.075	28.954	0.000	0.000	0.000	0.000	0.000	0.000
213	A	238	GLU	-1	-0.806	-0.863	25.431	-0.093	-0.093	0.000	0.000	0.000	0.000
214	A	239	GLU	-1	-0.819	-0.865	29.706	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	240	SER	0	-0.027	-0.027	28.397	0.000	0.000	0.000	0.000	0.000	0.000
216	A	241	PRO	0	0.004	0.006	31.298	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	GLY	0	-0.008	-0.002	30.003	0.002	0.002	0.000	0.000	0.000	0.000
218	A	243	GLU	-1	-0.922	-0.955	30.139	0.054	0.054	0.000	0.000	0.000	0.000
219	A	244	HIS	1	0.773	0.870	29.370	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	245	GLU	-1	-0.842	-0.925	26.219	0.111	0.111	0.000	0.000	0.000	0.000
221	A	246	TRP	0	0.037	-0.010	20.064	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	247	GLY	0	0.002	0.015	21.903	0.004	0.004	0.000	0.000	0.000	0.000
223	A	248	TYR	0	0.030	0.010	22.743	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	249	TRP	0	-0.002	-0.019	21.953	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	250	ASP	-1	-0.771	-0.864	16.826	0.149	0.149	0.000	0.000	0.000	0.000
226	A	251	ALA	0	0.008	0.018	18.370	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	252	GLN	0	-0.005	-0.032	20.122	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	253	ILE	0	-0.019	-0.008	16.310	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	254	GLN	0	-0.036	-0.022	15.158	-0.060	-0.060	0.000	0.000	0.000	0.000
230	A	255	ARG	1	0.824	0.892	16.998	0.042	0.042	0.000	0.000	0.000	0.000
231	A	256	VAL	0	-0.013	-0.009	19.302	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	257	LEU	0	-0.008	-0.014	12.894	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	258	ALA	0	-0.012	0.000	16.446	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	259	TRP	0	-0.028	-0.008	17.661	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	260	LEU	0	-0.003	0.015	15.978	0.021	0.021	0.000	0.000	0.000	0.000
236	A	261	PRO	0	-0.075	-0.020	19.142	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	262	LEU	0	0.024	0.016	12.950	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)