FMO DATABASE

FMODB ID: 8514Y

Calculation Name: 5G5C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5G5C

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZJ1

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:

Apendix: None

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3973005.97742
FMO2-HF: Nuclear repulsion	3865383.173126
FMO2-HF: Total energy	-107622.804294
FMO2-MP2: Total energy	-107941.000936

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:19:HIS)

Summations of interaction energy for fragment #1(A:19: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.
-19.637	-15.02	9.915	-5.041	-9.491	0.018

Interaction energy analysis for fragmet #1(A:19:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.014

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	21	GLY	0	0.027	0.040	2.073	-11.758	-10.059	7.541	-4.156	-5.084	0.031
4	A	22	TYR	0	-0.006	-0.021	2.804	-10.938	-8.383	2.377	-0.866	-4.065	-0.013
5	A	23	LYS	1	0.976	0.995	4.675	0.828	0.866	-0.001	-0.006	-0.032	0.000
6	A	24	MET	0	-0.042	-0.043	7.736	0.173	0.173	0.000	0.000	0.000	0.000
7	A	25	VAL	0	0.020	0.023	7.056	-0.364	-0.364	0.000	0.000	0.000	0.000
8	A	26	ASN	0	0.029	0.022	9.667	0.224	0.224	0.000	0.000	0.000	0.000
9	A	27	PRO	0	-0.020	-0.006	13.046	-0.122	-0.122	0.000	0.000	0.000	0.000
10	A	28	PRO	0	0.014	0.005	14.522	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	29	ARG	1	0.822	0.893	16.786	0.444	0.444	0.000	0.000	0.000	0.000
12	A	30	VAL	0	0.029	0.019	20.254	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	31	VAL	0	-0.010	-0.008	22.974	0.023	0.023	0.000	0.000	0.000	0.000
14	A	32	GLY	0	-0.009	-0.002	26.547	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	33	ASN	0	-0.025	-0.019	29.321	0.003	0.003	0.000	0.000	0.000	0.000
16	A	34	TRP	0	-0.006	-0.003	31.748	0.012	0.012	0.000	0.000	0.000	0.000
17	A	35	THR	0	-0.016	-0.014	34.097	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	36	PRO	0	0.073	0.021	36.281	0.004	0.004	0.000	0.000	0.000	0.000
19	A	37	LYS	1	1.022	1.021	39.221	0.110	0.110	0.000	0.000	0.000	0.000
20	A	38	ASP	-1	-0.884	-0.939	38.292	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	39	LEU	0	-0.087	-0.039	38.237	0.002	0.002	0.000	0.000	0.000	0.000
22	A	40	SER	0	-0.060	-0.023	42.253	0.006	0.006	0.000	0.000	0.000	0.000
23	A	41	PHE	0	0.000	0.001	42.449	0.004	0.004	0.000	0.000	0.000	0.000
24	A	42	GLU	-1	-0.870	-0.923	42.835	-0.093	-0.093	0.000	0.000	0.000	0.000
25	A	43	TYR	0	-0.024	-0.024	37.049	0.000	0.000	0.000	0.000	0.000	0.000
26	A	44	LYS	1	0.891	0.938	39.852	0.087	0.087	0.000	0.000	0.000	0.000
27	A	45	ASP	-1	-0.891	-0.951	35.037	-0.147	-0.147	0.000	0.000	0.000	0.000
28	A	46	VAL	0	-0.047	-0.028	34.578	0.005	0.005	0.000	0.000	0.000	0.000
29	A	47	GLU	-1	-0.915	-0.970	31.037	-0.161	-0.161	0.000	0.000	0.000	0.000
30	A	48	ILE	0	-0.012	-0.002	31.615	0.011	0.011	0.000	0.000	0.000	0.000
31	A	49	THR	0	-0.017	-0.004	30.329	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	50	THR	0	-0.038	-0.037	26.966	0.006	0.006	0.000	0.000	0.000	0.000
33	A	51	GLU	-1	-0.907	-0.958	29.356	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	52	ASP	-1	-0.816	-0.877	24.352	-0.112	-0.112	0.000	0.000	0.000	0.000
35	A	53	ASN	0	-0.052	-0.039	26.293	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	54	VAL	0	-0.028	-0.005	23.401	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	55	LYS	1	0.895	0.955	26.177	0.136	0.136	0.000	0.000	0.000	0.000
38	A	56	LEU	0	-0.005	-0.001	25.681	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	57	SER	0	0.047	0.032	27.845	0.008	0.008	0.000	0.000	0.000	0.000
40	A	58	GLY	0	0.004	-0.018	29.457	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	59	TRP	0	-0.038	-0.005	32.138	0.001	0.001	0.000	0.000	0.000	0.000
42	A	60	TRP	0	0.017	-0.001	35.413	0.001	0.001	0.000	0.000	0.000	0.000
43	A	61	ILE	0	0.000	-0.011	37.196	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	62	ASP	-1	-0.837	-0.895	40.840	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	63	ASN	0	-0.011	-0.024	44.258	0.000	0.000	0.000	0.000	0.000	0.000
46	A	64	GLY	0	-0.001	0.007	46.198	0.003	0.003	0.000	0.000	0.000	0.000
47	A	65	SER	0	-0.005	0.016	46.389	0.005	0.005	0.000	0.000	0.000	0.000
48	A	66	ASP	-1	-0.838	-0.912	47.794	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	67	LYS	1	0.815	0.898	45.011	0.051	0.051	0.000	0.000	0.000	0.000
50	A	68	THR	0	0.021	-0.003	38.993	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	69	VAL	0	-0.021	-0.010	37.223	0.003	0.003	0.000	0.000	0.000	0.000
52	A	70	ILE	0	0.005	-0.002	32.647	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	71	PRO	0	-0.036	-0.005	32.765	0.003	0.003	0.000	0.000	0.000	0.000
54	A	72	LEU	0	-0.015	-0.016	28.134	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	73	HIS	0	0.046	0.018	22.679	0.007	0.007	0.000	0.000	0.000	0.000
56	A	74	GLY	0	0.026	0.007	23.564	0.006	0.006	0.000	0.000	0.000	0.000
57	A	75	TYR	0	0.068	0.016	12.891	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	76	THR	0	-0.090	-0.045	15.980	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	77	SER	0	-0.055	-0.011	18.655	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	78	SER	0	0.008	-0.022	22.328	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	79	ARG	1	0.842	0.901	25.123	0.193	0.193	0.000	0.000	0.000	0.000
62	A	80	TRP	0	0.005	0.002	27.395	0.004	0.004	0.000	0.000	0.000	0.000
63	A	81	ALA	0	-0.022	0.010	26.563	0.004	0.004	0.000	0.000	0.000	0.000
64	A	82	GLU	-1	-0.859	-0.948	28.275	-0.156	-0.156	0.000	0.000	0.000	0.000
65	A	83	HIS	0	-0.029	-0.014	25.795	0.015	0.015	0.000	0.000	0.000	0.000
66	A	84	TYR	0	0.036	-0.001	24.968	0.007	0.007	0.000	0.000	0.000	0.000
67	A	85	MET	0	-0.044	0.001	28.759	0.011	0.011	0.000	0.000	0.000	0.000
68	A	86	ARG	1	0.991	1.012	31.672	0.141	0.141	0.000	0.000	0.000	0.000
69	A	87	PRO	0	0.008	0.005	33.582	0.008	0.008	0.000	0.000	0.000	0.000
70	A	88	VAL	0	-0.005	0.002	33.325	0.008	0.008	0.000	0.000	0.000	0.000
71	A	89	ILE	0	-0.004	-0.005	33.113	0.006	0.006	0.000	0.000	0.000	0.000
72	A	90	GLU	-1	-0.942	-0.969	37.048	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	91	PHE	0	-0.024	-0.021	39.181	0.005	0.005	0.000	0.000	0.000	0.000
74	A	92	LEU	0	-0.007	-0.006	37.149	0.005	0.005	0.000	0.000	0.000	0.000
75	A	93	LEU	0	0.003	0.006	39.904	0.004	0.004	0.000	0.000	0.000	0.000
76	A	94	LYS	1	0.929	0.958	42.971	0.081	0.081	0.000	0.000	0.000	0.000
77	A	95	GLU	-1	-0.977	-0.974	44.017	-0.058	-0.058	0.000	0.000	0.000	0.000
78	A	96	GLY	0	-0.007	0.012	45.865	0.004	0.004	0.000	0.000	0.000	0.000
79	A	97	TYR	0	-0.067	-0.038	42.519	0.003	0.003	0.000	0.000	0.000	0.000
80	A	98	ASN	0	0.037	0.013	42.615	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	99	VAL	0	-0.007	-0.005	36.702	0.000	0.000	0.000	0.000	0.000	0.000
82	A	100	LEU	0	-0.014	0.007	34.410	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	101	ALA	0	0.018	0.000	32.503	0.000	0.000	0.000	0.000	0.000	0.000
84	A	102	PHE	0	0.004	-0.007	27.672	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	103	ASP	-1	-0.740	-0.854	24.858	-0.221	-0.221	0.000	0.000	0.000	0.000
86	A	104	PHE	0	0.010	-0.001	22.774	0.010	0.010	0.000	0.000	0.000	0.000
87	A	105	ARG	1	0.853	0.895	20.329	0.129	0.129	0.000	0.000	0.000	0.000
88	A	106	ALA	0	-0.092	-0.039	17.491	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	107	HIS	0	0.012	0.011	18.699	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.029	0.012	21.182	0.023	0.023	0.000	0.000	0.000	0.000
91	A	109	LYS	1	0.909	0.950	23.389	0.166	0.166	0.000	0.000	0.000	0.000
92	A	110	SER	0	-0.006	0.011	24.087	0.016	0.016	0.000	0.000	0.000	0.000
93	A	111	GLY	0	0.043	0.042	22.892	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	112	GLY	0	0.027	0.007	21.226	0.006	0.006	0.000	0.000	0.000	0.000
95	A	113	LYS	1	0.873	0.920	16.049	0.250	0.250	0.000	0.000	0.000	0.000
96	A	114	TYR	0	0.035	0.006	13.885	0.041	0.041	0.000	0.000	0.000	0.000
97	A	115	THR	0	-0.037	-0.025	13.905	0.022	0.022	0.000	0.000	0.000	0.000
98	A	116	THR	0	0.049	0.030	14.271	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	117	VAL	0	0.028	0.008	15.110	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	118	GLY	0	-0.022	-0.006	17.342	0.028	0.028	0.000	0.000	0.000	0.000
101	A	119	ASP	-1	-0.953	-0.957	19.668	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	120	LYS	1	0.991	0.971	20.212	0.098	0.098	0.000	0.000	0.000	0.000
103	A	121	GLU	-1	-0.823	-0.918	20.391	-0.168	-0.168	0.000	0.000	0.000	0.000
104	A	122	ILE	0	0.001	0.002	24.144	0.000	0.000	0.000	0.000	0.000	0.000
105	A	123	LEU	0	-0.001	-0.009	25.221	0.004	0.004	0.000	0.000	0.000	0.000
106	A	124	ASP	-1	-0.763	-0.870	24.493	-0.162	-0.162	0.000	0.000	0.000	0.000
107	A	125	LEU	0	0.003	0.005	27.848	0.002	0.002	0.000	0.000	0.000	0.000
108	A	126	LYS	1	0.949	0.972	30.484	0.051	0.051	0.000	0.000	0.000	0.000
109	A	127	ALA	0	0.008	0.018	30.840	0.004	0.004	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.004	0.005	32.107	0.001	0.001	0.000	0.000	0.000	0.000
111	A	129	VAL	0	0.007	-0.009	33.813	0.003	0.003	0.000	0.000	0.000	0.000
112	A	130	LYS	1	0.858	0.907	35.811	0.067	0.067	0.000	0.000	0.000	0.000
113	A	131	TRP	0	0.039	0.024	35.932	0.003	0.003	0.000	0.000	0.000	0.000
114	A	132	LEU	0	0.004	-0.004	37.870	0.002	0.002	0.000	0.000	0.000	0.000
115	A	133	LYS	1	0.865	0.941	40.135	0.055	0.055	0.000	0.000	0.000	0.000
116	A	134	ASP	-1	-0.843	-0.905	40.118	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	135	ASN	0	-0.060	-0.027	39.787	0.005	0.005	0.000	0.000	0.000	0.000
118	A	136	TYR	0	-0.004	0.005	41.676	0.000	0.000	0.000	0.000	0.000	0.000
119	A	137	PRO	0	0.043	0.039	44.655	0.000	0.000	0.000	0.000	0.000	0.000
120	A	138	GLU	-1	-0.910	-0.973	46.055	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	139	LYS	1	0.823	0.913	44.603	0.064	0.064	0.000	0.000	0.000	0.000
122	A	140	SER	0	-0.027	-0.008	42.263	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	141	LYS	1	0.966	0.986	44.174	0.043	0.043	0.000	0.000	0.000	0.000
124	A	142	ARG	1	0.851	0.931	44.637	0.044	0.044	0.000	0.000	0.000	0.000
125	A	143	ILE	0	0.064	0.030	38.102	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	144	GLY	0	0.047	0.027	39.259	0.005	0.005	0.000	0.000	0.000	0.000
127	A	145	VAL	0	-0.047	-0.011	33.586	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	146	ILE	0	0.047	0.020	33.352	0.005	0.005	0.000	0.000	0.000	0.000
129	A	147	GLY	0	-0.005	0.013	29.998	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	148	PHE	0	0.031	0.009	27.957	0.007	0.007	0.000	0.000	0.000	0.000
131	A	149	SER	0	-0.005	-0.043	23.348	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	150	MET	0	-0.058	-0.023	18.389	0.007	0.007	0.000	0.000	0.000	0.000
133	A	151	GLY	0	0.062	0.027	23.315	0.010	0.010	0.000	0.000	0.000	0.000
134	A	152	ALA	0	-0.048	-0.008	26.342	0.010	0.010	0.000	0.000	0.000	0.000
135	A	153	LEU	0	0.011	0.007	23.217	0.010	0.010	0.000	0.000	0.000	0.000
136	A	154	VAL	0	-0.003	0.001	25.049	0.009	0.009	0.000	0.000	0.000	0.000
137	A	155	ALA	0	0.010	0.006	27.575	0.006	0.006	0.000	0.000	0.000	0.000
138	A	156	ILE	0	-0.006	-0.001	29.728	0.006	0.006	0.000	0.000	0.000	0.000
139	A	157	ARG	1	0.872	0.945	24.881	0.043	0.043	0.000	0.000	0.000	0.000
140	A	158	GLY	0	0.019	-0.012	30.545	0.004	0.004	0.000	0.000	0.000	0.000
141	A	159	LEU	0	-0.039	-0.006	32.686	0.003	0.003	0.000	0.000	0.000	0.000
142	A	160	SER	0	-0.024	0.005	33.477	0.006	0.006	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.873	-0.935	30.768	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	162	VAL	0	-0.030	-0.011	33.448	0.000	0.000	0.000	0.000	0.000	0.000
145	A	163	LYS	1	0.965	0.983	36.190	0.034	0.034	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.931	-0.988	39.006	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	165	ILE	0	-0.025	0.014	34.920	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	166	CYS	0	-0.091	-0.048	39.236	0.004	0.004	0.000	0.000	0.000	0.000
149	A	167	CYS	0	-0.003	0.001	40.066	0.002	0.002	0.000	0.000	0.000	0.000
150	A	168	GLY	0	0.040	0.009	36.263	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	169	VAL	0	-0.006	0.014	34.956	0.004	0.004	0.000	0.000	0.000	0.000
152	A	170	ALA	0	0.004	-0.011	31.286	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	171	ASP	-1	-0.814	-0.893	31.288	-0.083	-0.083	0.000	0.000	0.000	0.000
154	A	172	SER	0	0.003	-0.035	27.658	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	173	PRO	0	0.001	0.001	26.752	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	174	PRO	0	0.002	-0.010	22.385	0.009	0.009	0.000	0.000	0.000	0.000
157	A	175	ILE	0	0.006	0.018	24.745	0.003	0.003	0.000	0.000	0.000	0.000
158	A	176	TYR	0	0.029	0.000	23.227	0.009	0.009	0.000	0.000	0.000	0.000
159	A	177	LEU	0	0.071	0.043	18.792	0.002	0.002	0.000	0.000	0.000	0.000
160	A	178	ASP	-1	-0.817	-0.883	17.446	0.085	0.085	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.942	0.975	17.741	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	180	THR	0	0.000	-0.011	19.577	0.000	0.000	0.000	0.000	0.000	0.000
163	A	181	GLY	0	0.029	0.013	16.148	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.016	-0.016	15.411	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	183	ARG	1	0.729	0.836	16.477	0.000	0.000	0.000	0.000	0.000	0.000
166	A	184	GLY	0	0.050	0.030	17.225	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	185	MET	0	0.010	-0.006	10.600	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	186	LYS	1	0.896	0.958	14.874	-0.051	-0.051	0.000	0.000	0.000	0.000
169	A	187	TYR	0	-0.043	-0.021	17.550	0.003	0.003	0.000	0.000	0.000	0.000
170	A	188	PHE	0	-0.013	-0.009	12.331	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	189	ALA	0	-0.004	0.003	14.424	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	190	LYS	1	0.948	0.963	15.477	0.110	0.110	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.035	0.005	14.285	0.005	0.005	0.000	0.000	0.000	0.000
174	A	192	PRO	0	0.061	0.040	15.355	0.014	0.014	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.817	-0.921	10.973	-0.554	-0.554	0.000	0.000	0.000	0.000
176	A	194	TRP	0	0.016	-0.006	10.850	-0.245	-0.245	0.000	0.000	0.000	0.000
177	A	195	LEU	0	-0.018	-0.001	11.605	-0.165	-0.165	0.000	0.000	0.000	0.000
178	A	196	TYR	0	-0.005	-0.001	7.312	0.015	0.015	0.000	0.000	0.000	0.000
179	A	197	SER	0	0.015	-0.009	6.502	-0.159	-0.159	0.000	0.000	0.000	0.000
180	A	198	PHE	0	-0.036	0.002	7.226	-0.548	-0.548	0.000	0.000	0.000	0.000
181	A	199	VAL	0	0.003	-0.009	9.963	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	200	LYS	1	0.897	0.964	4.358	-1.501	-1.300	-0.001	-0.013	-0.187	0.000
183	A	201	PRO	0	0.012	0.008	5.419	0.546	0.546	0.000	0.000	0.000	0.000
184	A	202	PHE	0	0.033	0.020	6.813	0.410	0.410	0.000	0.000	0.000	0.000
185	A	203	SER	0	-0.029	-0.009	9.873	0.196	0.196	0.000	0.000	0.000	0.000
186	A	204	GLU	-1	-0.873	-0.956	5.305	3.783	3.907	-0.001	0.000	-0.123	0.000
187	A	205	LEU	0	0.001	0.025	8.765	0.100	0.100	0.000	0.000	0.000	0.000
188	A	206	PHE	0	-0.064	-0.007	10.185	0.072	0.072	0.000	0.000	0.000	0.000
189	A	207	SER	0	-0.072	-0.053	11.644	0.061	0.061	0.000	0.000	0.000	0.000
190	A	208	GLY	0	0.054	0.007	13.331	-0.059	-0.059	0.000	0.000	0.000	0.000
191	A	209	GLY	0	-0.037	-0.029	17.114	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	210	ARG	1	0.776	0.847	18.828	-0.117	-0.117	0.000	0.000	0.000	0.000
193	A	211	PRO	0	0.041	0.030	16.874	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	212	ILE	0	0.047	0.043	20.145	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	213	ASN	0	-0.028	-0.023	22.849	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	214	VAL	0	0.044	0.018	24.990	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	215	LEU	0	0.053	0.012	27.629	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	216	ASN	0	-0.006	0.012	29.520	0.000	0.000	0.000	0.000	0.000	0.000
199	A	217	TYR	0	-0.020	-0.019	28.037	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	218	THR	0	-0.093	-0.032	32.983	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	219	ASN	0	0.028	0.014	35.298	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	220	SER	0	-0.024	-0.031	34.963	0.001	0.001	0.000	0.000	0.000	0.000
203	A	221	ILE	0	-0.025	-0.001	33.730	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	222	LYS	1	0.936	0.969	37.944	0.012	0.012	0.000	0.000	0.000	0.000
205	A	223	LYS	1	0.887	0.967	39.985	0.036	0.036	0.000	0.000	0.000	0.000
206	A	224	PRO	0	0.026	0.022	40.459	0.000	0.000	0.000	0.000	0.000	0.000
207	A	225	LEU	0	0.004	0.000	34.667	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	226	PHE	0	0.014	0.016	37.791	0.002	0.002	0.000	0.000	0.000	0.000
209	A	227	LEU	0	-0.006	-0.006	33.244	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	228	ILE	0	0.037	0.019	33.951	0.002	0.002	0.000	0.000	0.000	0.000
211	A	229	ILE	0	0.000	0.000	29.412	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	230	GLY	0	0.028	0.039	31.513	0.004	0.004	0.000	0.000	0.000	0.000
213	A	231	ARG	1	0.912	0.923	31.597	0.041	0.041	0.000	0.000	0.000	0.000
214	A	232	ARG	1	0.910	0.968	31.305	0.071	0.071	0.000	0.000	0.000	0.000
215	A	233	ASP	-1	-0.760	-0.863	26.211	-0.097	-0.097	0.000	0.000	0.000	0.000
216	A	234	THR	0	-0.025	-0.008	24.228	0.008	0.008	0.000	0.000	0.000	0.000
217	A	235	LEU	0	-0.023	-0.015	19.967	0.005	0.005	0.000	0.000	0.000	0.000
218	A	236	VAL	0	-0.041	-0.006	23.275	0.019	0.019	0.000	0.000	0.000	0.000
219	A	237	LYS	1	0.933	0.979	25.991	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	238	VAL	0	0.086	0.029	28.733	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	GLU	-1	-0.854	-0.941	31.216	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	240	GLU	-1	-0.843	-0.899	25.844	0.004	0.004	0.000	0.000	0.000	0.000
223	A	241	VAL	0	0.028	0.008	30.225	0.001	0.001	0.000	0.000	0.000	0.000
224	A	242	GLN	0	-0.052	-0.029	32.216	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	243	GLU	-1	-0.801	-0.879	32.763	0.011	0.011	0.000	0.000	0.000	0.000
226	A	244	PHE	0	-0.029	-0.023	31.284	0.002	0.002	0.000	0.000	0.000	0.000
227	A	245	TYR	0	-0.010	-0.011	34.177	0.001	0.001	0.000	0.000	0.000	0.000
228	A	246	GLU	-1	-0.799	-0.888	37.471	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	247	ARG	1	0.844	0.899	32.539	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	248	ASN	0	-0.017	-0.030	36.970	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	249	LYS	1	0.888	0.941	38.916	0.008	0.008	0.000	0.000	0.000	0.000
232	A	250	HIS	0	-0.065	-0.023	41.820	0.000	0.000	0.000	0.000	0.000	0.000
233	A	251	VAL	0	-0.049	-0.020	40.513	0.001	0.001	0.000	0.000	0.000	0.000
234	A	252	ASN	0	-0.064	-0.036	39.768	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	253	PRO	0	0.003	0.007	43.201	0.000	0.000	0.000	0.000	0.000	0.000
236	A	254	ASN	0	-0.024	-0.011	44.278	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	255	VAL	0	-0.008	0.013	38.455	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	256	GLU	-1	-0.901	-0.959	40.369	-0.036	-0.036	0.000	0.000	0.000	0.000
239	A	257	LEU	0	-0.003	-0.007	36.132	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	258	TRP	0	-0.040	-0.006	37.955	0.000	0.000	0.000	0.000	0.000	0.000
241	A	259	VAL	0	0.009	-0.003	35.934	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	260	THR	0	0.004	-0.010	35.175	0.001	0.001	0.000	0.000	0.000	0.000
243	A	261	ASP	-1	-0.832	-0.917	36.060	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	262	ALA	0	-0.029	-0.010	33.661	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	263	PRO	0	-0.007	-0.021	29.007	0.004	0.004	0.000	0.000	0.000	0.000
246	A	264	HIS	0	0.011	0.031	24.262	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	265	VAL	0	-0.050	-0.020	26.490	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	266	ARG	1	0.909	0.950	26.122	0.162	0.162	0.000	0.000	0.000	0.000
249	A	267	THR	0	0.056	0.037	31.525	0.004	0.004	0.000	0.000	0.000	0.000
250	A	268	ILE	0	0.010	0.020	33.302	0.003	0.003	0.000	0.000	0.000	0.000
251	A	269	GLN	0	0.019	0.014	31.914	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	270	VAL	0	-0.055	-0.030	34.228	0.001	0.001	0.000	0.000	0.000	0.000
253	A	271	PHE	0	0.014	0.003	36.919	0.004	0.004	0.000	0.000	0.000	0.000
254	A	272	PRO	0	0.000	0.012	39.080	0.002	0.002	0.000	0.000	0.000	0.000
255	A	273	GLU	-1	-0.874	-0.948	40.200	-0.068	-0.068	0.000	0.000	0.000	0.000
256	A	274	GLU	-1	-0.861	-0.937	41.988	-0.049	-0.049	0.000	0.000	0.000	0.000
257	A	275	TRP	0	-0.026	-0.035	34.920	0.002	0.002	0.000	0.000	0.000	0.000
258	A	276	LYS	1	0.934	0.963	39.809	0.087	0.087	0.000	0.000	0.000	0.000
259	A	277	SER	0	0.011	0.026	42.092	0.002	0.002	0.000	0.000	0.000	0.000
260	A	278	ARG	1	0.967	0.984	41.945	0.047	0.047	0.000	0.000	0.000	0.000
261	A	279	VAL	0	0.006	-0.005	38.207	0.002	0.002	0.000	0.000	0.000	0.000
262	A	280	GLY	0	0.008	0.006	41.503	0.001	0.001	0.000	0.000	0.000	0.000
263	A	281	GLU	-1	-0.957	-0.975	44.417	-0.041	-0.041	0.000	0.000	0.000	0.000
264	A	282	PHE	0	-0.052	-0.027	39.959	0.002	0.002	0.000	0.000	0.000	0.000
265	A	283	LEU	0	-0.006	-0.018	39.961	0.001	0.001	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.967	0.998	43.926	0.044	0.044	0.000	0.000	0.000	0.000
267	A	285	ARG	1	0.892	0.958	45.681	0.039	0.039	0.000	0.000	0.000	0.000
268	A	286	TRP	0	-0.011	-0.013	43.795	0.003	0.003	0.000	0.000	0.000	0.000
269	A	287	MET	0	-0.053	-0.022	42.445	0.001	0.001	0.000	0.000	0.000	0.000
270	A	288	GLY	0	-0.021	-0.004	46.185	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:HIS)