FMO DATABASE

FMODB ID: 5J76Z

Calculation Name: 3BXY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BXY

Chain ID: A

ChEMBL ID:

UniProt ID: Q8X8Y7

Base Structure: X-ray

Registration Date: 2023-09-24

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3555047.707596
FMO2-HF: Nuclear repulsion	3449146.912815
FMO2-HF: Total energy	-105900.794781
FMO2-MP2: Total energy	-106211.681255

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:-3:HIS)

Summations of interaction energy for fragment #1(A:-3: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.
-126.936	-121.23	15.111	-9.91	-10.906	-0.101

Interaction energy analysis for fragmet #1(A:-3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.918

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	-1	HIS	0	0.034	0.021	3.240	5.815	9.034	-0.010	-1.607	-1.602	-0.002
4	A	0	GLY	0	0.069	0.043	4.580	-0.704	-0.545	-0.001	-0.010	-0.148	0.000
5	A	1	SER	0	0.034	-0.009	7.259	0.247	0.247	0.000	0.000	0.000	0.000
6	A	2	GLN	0	-0.002	0.009	10.245	0.793	0.793	0.000	0.000	0.000	0.000
7	A	3	GLN	0	0.005	0.008	7.462	1.392	1.392	0.000	0.000	0.000	0.000
8	A	4	LEU	0	-0.020	0.000	6.738	0.168	0.168	0.000	0.000	0.000	0.000
9	A	5	GLN	0	-0.016	-0.011	10.229	0.443	0.443	0.000	0.000	0.000	0.000
10	A	6	ASN	0	0.026	0.001	13.869	0.308	0.308	0.000	0.000	0.000	0.000
11	A	7	ILE	0	-0.026	0.011	8.781	0.838	0.838	0.000	0.000	0.000	0.000
12	A	8	ILE	0	0.003	0.009	11.773	0.958	0.958	0.000	0.000	0.000	0.000
13	A	9	GLU	-1	-0.847	-0.923	14.559	-15.027	-15.027	0.000	0.000	0.000	0.000
14	A	10	THR	0	-0.044	-0.029	15.500	1.158	1.158	0.000	0.000	0.000	0.000
15	A	11	ALA	0	-0.015	-0.010	14.152	0.765	0.765	0.000	0.000	0.000	0.000
16	A	12	PHE	0	0.017	-0.002	16.302	0.916	0.916	0.000	0.000	0.000	0.000
17	A	13	GLU	-1	-0.829	-0.898	19.201	-12.905	-12.905	0.000	0.000	0.000	0.000
18	A	14	ARG	1	0.841	0.916	14.706	18.694	18.694	0.000	0.000	0.000	0.000
19	A	15	ARG	1	0.866	0.906	20.033	13.335	13.335	0.000	0.000	0.000	0.000
20	A	16	ALA	0	-0.039	-0.023	21.043	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	17	GLU	-1	-0.851	-0.899	20.377	-14.345	-14.345	0.000	0.000	0.000	0.000
22	A	18	ILE	0	-0.067	-0.012	16.081	-0.417	-0.417	0.000	0.000	0.000	0.000
23	A	19	THR	0	-0.014	-0.022	18.994	0.734	0.734	0.000	0.000	0.000	0.000
24	A	20	PRO	0	0.012	-0.001	16.614	-0.986	-0.986	0.000	0.000	0.000	0.000
25	A	21	ALA	0	-0.005	0.000	16.225	-1.023	-1.023	0.000	0.000	0.000	0.000
26	A	22	ASN	0	-0.025	-0.009	17.019	-0.371	-0.371	0.000	0.000	0.000	0.000
27	A	23	ALA	0	-0.017	0.007	13.721	-0.374	-0.374	0.000	0.000	0.000	0.000
28	A	24	ASP	-1	-0.789	-0.856	10.841	-26.017	-26.017	0.000	0.000	0.000	0.000
29	A	25	THR	0	0.040	-0.006	5.697	0.444	0.444	0.000	0.000	0.000	0.000
30	A	26	VAL	0	-0.004	0.011	6.481	-5.120	-5.120	0.000	0.000	0.000	0.000
31	A	27	THR	0	0.014	-0.029	7.553	-1.345	-1.345	0.000	0.000	0.000	0.000
32	A	28	ARG	1	0.868	0.931	8.201	23.908	23.908	0.000	0.000	0.000	0.000
33	A	29	GLU	-1	-0.847	-0.900	1.902	-118.805	-118.297	14.777	-7.516	-7.768	-0.102
34	A	30	ALA	0	0.016	0.001	5.448	0.263	0.263	0.000	0.000	0.000	0.000
35	A	31	VAL	0	0.013	0.000	7.924	1.949	1.949	0.000	0.000	0.000	0.000
36	A	32	ASN	0	0.005	0.002	6.571	3.958	3.958	0.000	0.000	0.000	0.000
37	A	33	GLN	0	-0.041	-0.036	2.736	7.110	8.930	0.345	-0.777	-1.388	0.003
38	A	34	VAL	0	0.016	0.003	7.490	2.363	2.363	0.000	0.000	0.000	0.000
39	A	35	ILE	0	0.002	0.002	10.965	1.875	1.875	0.000	0.000	0.000	0.000
40	A	36	ALA	0	0.049	0.020	8.797	1.651	1.651	0.000	0.000	0.000	0.000
41	A	37	LEU	0	-0.029	-0.006	7.724	1.431	1.431	0.000	0.000	0.000	0.000
42	A	38	LEU	0	-0.011	0.003	11.374	1.488	1.488	0.000	0.000	0.000	0.000
43	A	39	ASP	-1	-0.829	-0.906	13.826	-16.856	-16.856	0.000	0.000	0.000	0.000
44	A	40	SER	0	-0.051	-0.055	11.985	1.076	1.076	0.000	0.000	0.000	0.000
45	A	41	GLY	0	0.005	0.002	14.510	0.598	0.598	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.029	-0.013	12.010	0.633	0.633	0.000	0.000	0.000	0.000
47	A	43	LEU	0	-0.037	-0.013	11.442	-0.082	-0.082	0.000	0.000	0.000	0.000
48	A	44	ARG	1	0.911	0.950	15.029	13.004	13.004	0.000	0.000	0.000	0.000
49	A	45	VAL	0	-0.007	-0.008	18.561	0.072	0.072	0.000	0.000	0.000	0.000
50	A	46	ALA	0	-0.012	-0.005	20.559	0.281	0.281	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-0.862	-0.923	20.274	-13.768	-13.768	0.000	0.000	0.000	0.000
52	A	48	LYS	1	0.831	0.898	23.960	9.408	9.408	0.000	0.000	0.000	0.000
53	A	49	ILE	0	0.041	0.025	21.981	0.174	0.174	0.000	0.000	0.000	0.000
54	A	50	ASP	-1	-0.921	-0.955	26.313	-9.913	-9.913	0.000	0.000	0.000	0.000
55	A	51	GLY	0	-0.033	-0.008	29.439	0.346	0.346	0.000	0.000	0.000	0.000
56	A	52	GLN	0	-0.044	-0.040	29.885	0.215	0.215	0.000	0.000	0.000	0.000
57	A	53	TRP	0	-0.028	-0.026	25.563	-0.498	-0.498	0.000	0.000	0.000	0.000
58	A	54	VAL	0	0.003	0.016	23.551	0.141	0.141	0.000	0.000	0.000	0.000
59	A	55	THR	0	-0.008	-0.038	23.497	-0.111	-0.111	0.000	0.000	0.000	0.000
60	A	56	HIS	0	-0.022	-0.006	18.427	-0.182	-0.182	0.000	0.000	0.000	0.000
61	A	57	GLN	0	0.002	-0.018	20.039	-0.371	-0.371	0.000	0.000	0.000	0.000
62	A	58	TRP	0	0.031	0.010	12.082	-0.493	-0.493	0.000	0.000	0.000	0.000
63	A	59	LEU	0	0.033	0.023	14.417	-0.849	-0.849	0.000	0.000	0.000	0.000
64	A	60	LYS	1	0.811	0.908	17.304	11.677	11.677	0.000	0.000	0.000	0.000
65	A	61	LYS	1	0.851	0.927	18.386	14.557	14.557	0.000	0.000	0.000	0.000
66	A	62	ALA	0	0.030	0.014	13.705	-0.253	-0.253	0.000	0.000	0.000	0.000
67	A	63	VAL	0	0.015	0.017	15.336	-0.525	-0.525	0.000	0.000	0.000	0.000
68	A	64	LEU	0	0.017	0.020	17.503	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	65	LEU	0	-0.021	-0.016	14.689	0.210	0.210	0.000	0.000	0.000	0.000
70	A	66	SER	0	-0.056	-0.038	14.517	-0.150	-0.150	0.000	0.000	0.000	0.000
71	A	67	PHE	0	0.032	0.009	15.395	0.204	0.204	0.000	0.000	0.000	0.000
72	A	68	ARG	1	0.866	0.940	18.111	14.674	14.674	0.000	0.000	0.000	0.000
73	A	69	ILE	0	0.003	0.004	11.586	0.221	0.221	0.000	0.000	0.000	0.000
74	A	70	ASN	0	0.005	0.014	13.302	-1.719	-1.719	0.000	0.000	0.000	0.000
75	A	71	ASP	-1	-0.822	-0.920	16.521	-13.981	-13.981	0.000	0.000	0.000	0.000
76	A	72	ASN	0	-0.102	-0.056	19.738	-0.637	-0.637	0.000	0.000	0.000	0.000
77	A	73	GLN	0	-0.022	-0.007	17.443	0.008	0.008	0.000	0.000	0.000	0.000
78	A	74	VAL	0	0.000	-0.016	22.819	0.244	0.244	0.000	0.000	0.000	0.000
79	A	75	ILE	0	-0.020	0.008	22.058	-0.382	-0.382	0.000	0.000	0.000	0.000
80	A	76	GLU	-1	-0.774	-0.857	24.761	-10.009	-10.009	0.000	0.000	0.000	0.000
81	A	77	GLY	0	0.039	0.014	26.971	-0.289	-0.289	0.000	0.000	0.000	0.000
82	A	78	ALA	0	-0.072	-0.027	29.776	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	79	GLU	-1	-0.837	-0.905	33.118	-9.107	-9.107	0.000	0.000	0.000	0.000
84	A	80	SER	0	-0.074	-0.051	32.633	0.277	0.277	0.000	0.000	0.000	0.000
85	A	81	ARG	1	0.772	0.850	29.218	9.720	9.720	0.000	0.000	0.000	0.000
86	A	82	TYR	0	-0.010	-0.010	26.929	0.163	0.163	0.000	0.000	0.000	0.000
87	A	83	PHE	0	-0.005	-0.006	25.645	-0.233	-0.233	0.000	0.000	0.000	0.000
88	A	84	ASP	-1	-0.783	-0.858	23.010	-13.085	-13.085	0.000	0.000	0.000	0.000
89	A	85	LYS	1	0.838	0.906	19.252	14.232	14.232	0.000	0.000	0.000	0.000
90	A	86	VAL	0	-0.048	-0.016	17.716	-0.958	-0.958	0.000	0.000	0.000	0.000
91	A	87	PRO	0	0.050	0.032	14.600	0.781	0.781	0.000	0.000	0.000	0.000
92	A	88	MET	0	0.006	0.013	17.920	0.288	0.288	0.000	0.000	0.000	0.000
93	A	89	LYS	1	0.795	0.885	17.425	15.798	15.798	0.000	0.000	0.000	0.000
94	A	90	PHE	0	-0.009	-0.030	17.941	-0.556	-0.556	0.000	0.000	0.000	0.000
95	A	91	ALA	0	-0.004	0.018	17.558	0.438	0.438	0.000	0.000	0.000	0.000
96	A	92	ASP	-1	-0.900	-0.943	14.675	-19.412	-19.412	0.000	0.000	0.000	0.000
97	A	93	TYR	0	-0.060	-0.065	16.530	-0.543	-0.543	0.000	0.000	0.000	0.000
98	A	94	ASP	-1	-0.788	-0.890	19.347	-13.567	-13.567	0.000	0.000	0.000	0.000
99	A	95	GLU	-1	-0.930	-0.965	21.850	-10.514	-10.514	0.000	0.000	0.000	0.000
100	A	96	ALA	0	0.029	0.015	21.655	0.180	0.180	0.000	0.000	0.000	0.000
101	A	97	ARG	1	0.810	0.887	14.932	17.665	17.665	0.000	0.000	0.000	0.000
102	A	98	PHE	0	0.017	0.000	20.353	-0.074	-0.074	0.000	0.000	0.000	0.000
103	A	99	GLN	0	-0.050	-0.012	23.413	0.187	0.187	0.000	0.000	0.000	0.000
104	A	100	LYS	1	0.850	0.917	15.663	16.772	16.772	0.000	0.000	0.000	0.000
105	A	101	GLU	-1	-0.819	-0.870	17.060	-16.606	-16.606	0.000	0.000	0.000	0.000
106	A	102	GLY	0	0.022	0.021	21.226	0.219	0.219	0.000	0.000	0.000	0.000
107	A	103	PHE	0	-0.004	0.008	21.104	0.437	0.437	0.000	0.000	0.000	0.000
108	A	104	ARG	1	0.913	0.952	26.552	9.100	9.100	0.000	0.000	0.000	0.000
109	A	105	VAL	0	0.046	0.021	25.404	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	106	VAL	0	-0.023	-0.002	28.888	0.093	0.093	0.000	0.000	0.000	0.000
111	A	107	PRO	0	0.004	0.026	31.110	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	108	PRO	0	-0.013	-0.025	31.504	0.316	0.316	0.000	0.000	0.000	0.000
113	A	109	ALA	0	-0.027	-0.018	29.590	-0.114	-0.114	0.000	0.000	0.000	0.000
114	A	110	ALA	0	-0.015	0.002	26.551	-0.302	-0.302	0.000	0.000	0.000	0.000
115	A	111	VAL	0	0.022	0.001	21.564	0.162	0.162	0.000	0.000	0.000	0.000
116	A	112	ARG	1	0.852	0.903	20.234	13.002	13.002	0.000	0.000	0.000	0.000
117	A	113	GLN	0	-0.056	-0.022	13.990	-0.608	-0.608	0.000	0.000	0.000	0.000
118	A	114	GLY	0	-0.017	-0.016	15.572	-0.206	-0.206	0.000	0.000	0.000	0.000
119	A	115	ALA	0	-0.026	-0.004	16.403	0.456	0.456	0.000	0.000	0.000	0.000
120	A	116	PHE	0	0.005	0.020	17.912	-0.182	-0.182	0.000	0.000	0.000	0.000
121	A	117	ILE	0	-0.019	-0.012	19.885	0.686	0.686	0.000	0.000	0.000	0.000
122	A	118	ALA	0	0.040	0.040	21.773	-0.347	-0.347	0.000	0.000	0.000	0.000
123	A	119	ARG	1	0.904	0.964	23.185	12.056	12.056	0.000	0.000	0.000	0.000
124	A	120	ASN	0	-0.033	-0.044	24.984	0.204	0.204	0.000	0.000	0.000	0.000
125	A	121	THR	0	-0.019	0.009	26.078	0.385	0.385	0.000	0.000	0.000	0.000
126	A	122	VAL	0	-0.063	-0.051	28.939	0.005	0.005	0.000	0.000	0.000	0.000
127	A	123	LEU	0	0.032	0.028	26.181	0.138	0.138	0.000	0.000	0.000	0.000
128	A	124	MET	0	0.026	0.012	30.756	0.028	0.028	0.000	0.000	0.000	0.000
129	A	125	PRO	0	-0.027	-0.004	32.460	-0.266	-0.266	0.000	0.000	0.000	0.000
130	A	126	SER	0	-0.010	-0.001	31.234	0.154	0.154	0.000	0.000	0.000	0.000
131	A	127	TYR	0	0.021	0.007	25.226	-0.284	-0.284	0.000	0.000	0.000	0.000
132	A	128	VAL	0	0.047	0.028	24.159	0.183	0.183	0.000	0.000	0.000	0.000
133	A	129	ASN	0	0.025	0.013	23.629	-0.904	-0.904	0.000	0.000	0.000	0.000
134	A	130	ILE	0	0.053	0.020	16.517	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.034	0.006	19.393	0.542	0.542	0.000	0.000	0.000	0.000
136	A	132	ALA	0	-0.056	-0.005	20.354	0.188	0.188	0.000	0.000	0.000	0.000
137	A	133	TYR	0	-0.034	-0.020	18.719	-0.474	-0.474	0.000	0.000	0.000	0.000
138	A	134	VAL	0	-0.012	0.004	22.979	0.580	0.580	0.000	0.000	0.000	0.000
139	A	135	ASP	-1	-0.757	-0.882	24.647	-12.081	-12.081	0.000	0.000	0.000	0.000
140	A	136	GLU	-1	-0.866	-0.949	25.197	-10.864	-10.864	0.000	0.000	0.000	0.000
141	A	137	GLY	0	-0.043	-0.025	27.322	0.329	0.329	0.000	0.000	0.000	0.000
142	A	138	THR	0	-0.018	0.007	29.408	0.419	0.419	0.000	0.000	0.000	0.000
143	A	139	MET	0	-0.053	-0.009	30.944	-0.224	-0.224	0.000	0.000	0.000	0.000
144	A	140	VAL	0	0.016	0.003	29.876	0.045	0.045	0.000	0.000	0.000	0.000
145	A	141	ASP	-1	-0.762	-0.880	33.059	-8.028	-8.028	0.000	0.000	0.000	0.000
146	A	142	THR	0	-0.047	-0.054	35.815	-0.156	-0.156	0.000	0.000	0.000	0.000
147	A	143	TRP	0	-0.041	-0.047	34.383	0.242	0.242	0.000	0.000	0.000	0.000
148	A	144	ALA	0	-0.013	0.030	34.431	0.079	0.079	0.000	0.000	0.000	0.000
149	A	145	THR	0	-0.059	-0.056	30.262	-0.251	-0.251	0.000	0.000	0.000	0.000
150	A	146	VAL	0	0.013	0.020	27.211	0.181	0.181	0.000	0.000	0.000	0.000
151	A	147	GLY	0	0.012	-0.003	27.440	-0.388	-0.388	0.000	0.000	0.000	0.000
152	A	148	SER	0	-0.017	-0.029	22.678	-0.205	-0.205	0.000	0.000	0.000	0.000
153	A	149	CYS	0	-0.035	-0.025	22.957	0.193	0.193	0.000	0.000	0.000	0.000
154	A	150	ALA	0	-0.016	0.025	24.001	0.017	0.017	0.000	0.000	0.000	0.000
155	A	151	GLN	0	0.004	-0.006	22.435	-0.500	-0.500	0.000	0.000	0.000	0.000
156	A	152	ILE	0	-0.009	-0.005	26.671	0.482	0.482	0.000	0.000	0.000	0.000
157	A	153	GLY	0	0.059	0.029	27.406	-0.377	-0.377	0.000	0.000	0.000	0.000
158	A	154	LYS	1	0.795	0.875	25.885	10.993	10.993	0.000	0.000	0.000	0.000
159	A	155	ASN	0	-0.088	-0.055	30.131	0.318	0.318	0.000	0.000	0.000	0.000
160	A	156	VAL	0	0.001	0.021	32.267	0.308	0.308	0.000	0.000	0.000	0.000
161	A	157	HIS	0	-0.017	-0.021	34.094	-0.217	-0.217	0.000	0.000	0.000	0.000
162	A	158	LEU	0	0.015	0.013	31.778	0.168	0.168	0.000	0.000	0.000	0.000
163	A	159	SER	0	0.001	-0.016	35.924	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	160	GLY	0	0.034	0.008	38.424	-0.113	-0.113	0.000	0.000	0.000	0.000
165	A	161	GLY	0	-0.068	-0.060	38.109	0.238	0.238	0.000	0.000	0.000	0.000
166	A	162	VAL	0	-0.043	-0.004	35.689	0.074	0.074	0.000	0.000	0.000	0.000
167	A	163	GLY	0	0.015	0.029	34.831	-0.284	-0.284	0.000	0.000	0.000	0.000
168	A	164	ILE	0	0.007	-0.009	31.071	0.139	0.139	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.048	0.030	31.177	-0.394	-0.394	0.000	0.000	0.000	0.000
170	A	166	GLY	0	-0.006	-0.004	28.283	-0.110	-0.110	0.000	0.000	0.000	0.000
171	A	167	VAL	0	-0.030	-0.009	27.634	0.315	0.315	0.000	0.000	0.000	0.000
172	A	168	LEU	0	0.007	0.036	21.576	-0.363	-0.363	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.875	-0.956	25.575	-12.126	-12.126	0.000	0.000	0.000	0.000
174	A	170	PRO	0	0.011	-0.015	27.784	0.230	0.230	0.000	0.000	0.000	0.000
175	A	171	LEU	0	-0.012	-0.005	23.310	-0.134	-0.134	0.000	0.000	0.000	0.000
176	A	172	GLN	0	0.026	-0.003	25.615	-0.590	-0.590	0.000	0.000	0.000	0.000
177	A	173	ALA	0	-0.012	0.020	27.950	0.239	0.239	0.000	0.000	0.000	0.000
178	A	174	ASN	0	0.003	-0.003	27.440	-0.324	-0.324	0.000	0.000	0.000	0.000
179	A	175	PRO	0	0.015	0.000	24.873	0.210	0.210	0.000	0.000	0.000	0.000
180	A	176	THR	0	-0.024	-0.027	27.862	0.253	0.253	0.000	0.000	0.000	0.000
181	A	177	ILE	0	-0.023	0.002	28.475	-0.352	-0.352	0.000	0.000	0.000	0.000
182	A	178	ILE	0	-0.009	0.001	30.737	0.399	0.399	0.000	0.000	0.000	0.000
183	A	179	GLU	-1	-0.707	-0.834	31.169	-9.409	-9.409	0.000	0.000	0.000	0.000
184	A	180	ASP	-1	-0.778	-0.896	30.118	-9.699	-9.699	0.000	0.000	0.000	0.000
185	A	181	ASN	0	-0.056	-0.031	32.820	0.353	0.353	0.000	0.000	0.000	0.000
186	A	182	CYS	0	-0.065	0.012	35.260	0.306	0.306	0.000	0.000	0.000	0.000
187	A	183	PHE	0	-0.016	-0.016	36.896	-0.087	-0.087	0.000	0.000	0.000	0.000
188	A	184	ILE	0	0.030	0.017	36.521	0.121	0.121	0.000	0.000	0.000	0.000
189	A	185	GLY	0	0.038	0.026	39.633	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	186	ALA	0	0.024	-0.016	41.630	-0.094	-0.094	0.000	0.000	0.000	0.000
191	A	187	ARG	1	0.884	0.951	40.341	7.807	7.807	0.000	0.000	0.000	0.000
192	A	188	SER	0	0.009	0.038	40.907	0.146	0.146	0.000	0.000	0.000	0.000
193	A	189	GLU	-1	-0.889	-0.947	36.059	-8.890	-8.890	0.000	0.000	0.000	0.000
194	A	190	VAL	0	-0.014	0.002	35.542	0.199	0.199	0.000	0.000	0.000	0.000
195	A	191	VAL	0	0.038	0.018	34.434	-0.337	-0.337	0.000	0.000	0.000	0.000
196	A	192	GLU	-1	-0.850	-0.942	33.992	-8.170	-8.170	0.000	0.000	0.000	0.000
197	A	193	GLY	0	0.058	0.048	31.538	0.042	0.042	0.000	0.000	0.000	0.000
198	A	194	VAL	0	-0.088	-0.021	32.494	0.079	0.079	0.000	0.000	0.000	0.000
199	A	195	ILE	0	0.013	0.013	32.442	-0.255	-0.255	0.000	0.000	0.000	0.000
200	A	196	VAL	0	-0.024	-0.021	34.612	0.334	0.334	0.000	0.000	0.000	0.000
201	A	197	GLU	-1	-0.744	-0.849	35.145	-8.128	-8.128	0.000	0.000	0.000	0.000
202	A	198	GLU	-1	-0.879	-0.939	33.745	-8.489	-8.489	0.000	0.000	0.000	0.000
203	A	199	GLY	0	-0.003	-0.012	36.367	0.245	0.245	0.000	0.000	0.000	0.000
204	A	200	SER	0	-0.063	-0.036	38.710	0.311	0.311	0.000	0.000	0.000	0.000
205	A	201	VAL	0	-0.039	-0.027	40.101	-0.117	-0.117	0.000	0.000	0.000	0.000
206	A	202	ILE	0	0.024	0.014	39.773	0.182	0.182	0.000	0.000	0.000	0.000
207	A	203	SER	0	0.017	-0.008	43.118	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	204	MET	0	-0.031	-0.019	44.082	-0.171	-0.171	0.000	0.000	0.000	0.000
209	A	205	GLY	0	0.017	0.033	44.843	0.131	0.131	0.000	0.000	0.000	0.000
210	A	206	VAL	0	-0.031	-0.003	43.486	0.161	0.161	0.000	0.000	0.000	0.000
211	A	207	TYR	0	-0.007	-0.012	42.065	-0.124	-0.124	0.000	0.000	0.000	0.000
212	A	208	ILE	0	0.000	-0.004	39.771	0.165	0.165	0.000	0.000	0.000	0.000
213	A	209	GLY	0	0.080	0.041	38.420	-0.268	-0.268	0.000	0.000	0.000	0.000
214	A	210	GLN	0	-0.030	-0.047	35.223	0.386	0.386	0.000	0.000	0.000	0.000
215	A	211	SER	0	-0.023	-0.009	39.784	0.206	0.206	0.000	0.000	0.000	0.000
216	A	212	THR	0	-0.094	-0.050	42.526	0.189	0.189	0.000	0.000	0.000	0.000
217	A	213	ARG	1	0.870	0.936	44.106	6.172	6.172	0.000	0.000	0.000	0.000
218	A	214	ILE	0	0.024	0.006	41.607	0.033	0.033	0.000	0.000	0.000	0.000
219	A	215	TYR	0	-0.028	-0.012	46.272	0.043	0.043	0.000	0.000	0.000	0.000
220	A	216	ASP	-1	-0.743	-0.877	48.908	-6.355	-6.355	0.000	0.000	0.000	0.000
221	A	217	ARG	1	0.813	0.884	50.750	5.819	5.819	0.000	0.000	0.000	0.000
222	A	218	GLU	-1	-0.896	-0.921	52.290	-5.890	-5.890	0.000	0.000	0.000	0.000
223	A	219	THR	0	-0.035	-0.058	52.081	0.090	0.090	0.000	0.000	0.000	0.000
224	A	220	GLY	0	-0.038	-0.015	54.198	0.093	0.093	0.000	0.000	0.000	0.000
225	A	221	ASP	-1	-0.868	-0.890	49.609	-6.113	-6.113	0.000	0.000	0.000	0.000
226	A	222	ILE	0	-0.066	-0.051	47.602	0.008	0.008	0.000	0.000	0.000	0.000
227	A	223	HIS	0	-0.012	0.000	43.545	-0.179	-0.179	0.000	0.000	0.000	0.000
228	A	224	TYR	0	0.021	-0.008	42.539	0.165	0.165	0.000	0.000	0.000	0.000
229	A	225	GLY	0	0.060	0.029	38.688	-0.062	-0.062	0.000	0.000	0.000	0.000
230	A	226	ARG	1	0.832	0.907	37.345	7.374	7.374	0.000	0.000	0.000	0.000
231	A	227	VAL	0	-0.005	-0.005	38.853	0.241	0.241	0.000	0.000	0.000	0.000
232	A	228	PRO	0	-0.025	-0.007	39.542	-0.164	-0.164	0.000	0.000	0.000	0.000
233	A	229	ALA	0	0.048	0.029	38.859	0.103	0.103	0.000	0.000	0.000	0.000
234	A	230	GLY	0	-0.003	0.010	40.365	0.183	0.183	0.000	0.000	0.000	0.000
235	A	231	SER	0	-0.054	-0.037	42.775	0.269	0.269	0.000	0.000	0.000	0.000
236	A	232	VAL	0	-0.024	-0.009	43.902	-0.136	-0.136	0.000	0.000	0.000	0.000
237	A	233	VAL	0	-0.017	-0.015	43.810	0.120	0.120	0.000	0.000	0.000	0.000
238	A	234	VAL	0	0.016	0.010	46.524	-0.057	-0.057	0.000	0.000	0.000	0.000
239	A	235	SER	0	0.024	-0.004	47.761	-0.072	-0.072	0.000	0.000	0.000	0.000
240	A	236	GLY	0	0.017	0.012	49.299	0.128	0.128	0.000	0.000	0.000	0.000
241	A	237	ASN	0	-0.026	-0.023	52.013	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	238	LEU	0	0.021	0.023	52.466	0.061	0.061	0.000	0.000	0.000	0.000
243	A	239	PRO	0	0.019	0.006	55.866	-0.041	-0.041	0.000	0.000	0.000	0.000
244	A	240	SER	0	-0.025	-0.025	58.541	-0.051	-0.051	0.000	0.000	0.000	0.000
245	A	241	LYS	1	0.958	0.952	58.340	5.506	5.506	0.000	0.000	0.000	0.000
246	A	242	ASP	-1	-0.806	-0.868	62.324	-5.001	-5.001	0.000	0.000	0.000	0.000
247	A	243	GLY	0	0.008	0.007	63.907	0.082	0.082	0.000	0.000	0.000	0.000
248	A	244	LYS	1	0.824	0.906	64.188	4.871	4.871	0.000	0.000	0.000	0.000
249	A	245	TYR	0	-0.002	0.003	57.137	-0.051	-0.051	0.000	0.000	0.000	0.000
250	A	246	SER	0	-0.027	-0.019	57.041	0.068	0.068	0.000	0.000	0.000	0.000
251	A	247	LEU	0	-0.003	0.004	52.709	-0.043	-0.043	0.000	0.000	0.000	0.000
252	A	248	TYR	0	0.024	-0.013	45.931	0.012	0.012	0.000	0.000	0.000	0.000
253	A	249	CYS	0	-0.053	0.004	48.401	0.029	0.029	0.000	0.000	0.000	0.000
254	A	250	ALA	0	0.057	0.046	45.247	0.046	0.046	0.000	0.000	0.000	0.000
255	A	251	VAL	0	-0.033	-0.028	47.324	0.082	0.082	0.000	0.000	0.000	0.000
256	A	252	ILE	0	0.030	0.019	45.706	-0.048	-0.048	0.000	0.000	0.000	0.000
257	A	253	VAL	0	-0.030	-0.029	48.742	0.142	0.142	0.000	0.000	0.000	0.000
258	A	254	LYS	1	0.904	0.956	49.804	6.149	6.149	0.000	0.000	0.000	0.000
259	A	255	LYS	1	0.825	0.906	47.494	6.078	6.078	0.000	0.000	0.000	0.000
260	A	256	VAL	0	-0.016	0.001	45.094	0.141	0.141	0.000	0.000	0.000	0.000
261	A	257	ASP	-1	-0.726	-0.861	44.840	-6.759	-6.759	0.000	0.000	0.000	0.000
262	A	258	ALA	0	-0.001	-0.009	41.604	-0.059	-0.059	0.000	0.000	0.000	0.000
263	A	259	LYS	1	0.808	0.884	42.243	6.560	6.560	0.000	0.000	0.000	0.000
264	A	260	THR	0	-0.040	-0.033	44.710	0.088	0.088	0.000	0.000	0.000	0.000
265	A	261	ARG	1	0.876	0.963	39.806	7.444	7.444	0.000	0.000	0.000	0.000
266	A	262	GLY	0	0.053	0.034	40.622	-0.126	-0.126	0.000	0.000	0.000	0.000
267	A	263	LYS	1	0.942	0.982	41.548	6.895	6.895	0.000	0.000	0.000	0.000
268	A	264	VAL	0	-0.012	-0.013	42.735	0.044	0.044	0.000	0.000	0.000	0.000
269	A	265	GLY	0	0.104	0.026	45.604	-0.037	-0.037	0.000	0.000	0.000	0.000
270	A	266	ILE	0	-0.009	0.023	42.427	0.163	0.163	0.000	0.000	0.000	0.000
271	A	267	ASN	0	0.042	0.008	46.458	0.105	0.105	0.000	0.000	0.000	0.000
272	A	268	GLU	-1	-0.838	-0.893	49.829	-5.735	-5.735	0.000	0.000	0.000	0.000
273	A	269	LEU	0	-0.027	-0.016	46.025	0.120	0.120	0.000	0.000	0.000	0.000
274	A	270	LEU	0	0.028	0.005	47.214	0.069	0.069	0.000	0.000	0.000	0.000
275	A	271	ARG	1	0.812	0.891	51.075	5.827	5.827	0.000	0.000	0.000	0.000
276	A	272	THR	0	-0.112	-0.038	53.536	0.117	0.117	0.000	0.000	0.000	0.000
277	A	273	ILE	0	0.048	0.032	53.000	-0.056	-0.056	0.000	0.000	0.000	0.000
278	A	274	ASP	-1	-0.885	-0.918	55.459	-5.426	-5.426	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:HIS)