FMO DATABASE

FMODB ID: 2J5ZR

Calculation Name: 5UD9-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UD9

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2453248.315793
FMO2-HF: Nuclear repulsion	2365644.631502
FMO2-HF: Total energy	-87603.684292
FMO2-MP2: Total energy	-87858.051234

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(H:2:VAL)

Summations of interaction energy for fragment #1(H:2:VAL)

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.
-12.829	-4.38	11.317	-6.449	-13.315	-0.039

Interaction energy analysis for fragmet #1(H:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.019

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	H	4	LEU	0	0.016	0.011	2.448	-1.181	0.873	0.538	-0.743	-1.850	0.003
4	H	5	ARG	1	0.858	0.913	5.147	-0.387	-0.355	-0.001	-0.002	-0.029	0.000
5	H	6	GLU	-1	-0.702	-0.861	8.854	-0.279	-0.279	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.086	-0.032	11.804	0.046	0.046	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.062	0.003	15.149	-0.016	-0.016	0.000	0.000	0.000	0.000
8	H	9	PRO	0	0.016	0.017	18.345	0.011	0.011	0.000	0.000	0.000	0.000
9	H	10	GLY	0	0.003	0.015	21.271	0.009	0.009	0.000	0.000	0.000	0.000
10	H	11	LEU	0	-0.028	-0.019	22.768	-0.006	-0.006	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.005	-0.008	24.416	0.002	0.002	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.910	0.966	27.182	0.023	0.023	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.027	-0.002	30.377	-0.003	-0.003	0.000	0.000	0.000	0.000
14	H	15	SER	0	-0.062	-0.026	31.576	0.004	0.004	0.000	0.000	0.000	0.000
15	H	16	GLU	-1	-0.915	-0.951	29.598	-0.030	-0.030	0.000	0.000	0.000	0.000
16	H	17	THR	0	-0.056	-0.037	25.839	-0.005	-0.005	0.000	0.000	0.000	0.000
17	H	18	LEU	0	0.010	0.014	19.970	0.006	0.006	0.000	0.000	0.000	0.000
18	H	19	SER	0	-0.021	-0.024	20.099	-0.003	-0.003	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.034	0.001	15.719	0.010	0.010	0.000	0.000	0.000	0.000
20	H	21	SER	0	-0.031	-0.021	14.021	0.005	0.005	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.039	0.002	8.211	-0.017	-0.017	0.000	0.000	0.000	0.000
22	H	23	THR	0	-0.018	-0.001	8.631	0.019	0.019	0.000	0.000	0.000	0.000
23	H	24	VAL	0	0.033	0.021	3.211	-0.389	-0.084	0.040	-0.065	-0.280	0.000
24	H	25	SER	0	0.041	0.024	4.028	-0.426	-0.170	-0.001	-0.080	-0.175	0.000
25	H	26	GLN	0	0.019	-0.003	2.088	-4.217	-2.591	4.313	-2.935	-3.004	-0.019
26	H	27	ASP	-1	-0.786	-0.891	2.282	-5.098	-2.332	3.182	-2.287	-3.660	-0.015
27	H	28	SER	0	-0.005	-0.009	3.044	1.069	0.402	0.090	0.858	-0.281	0.000
28	H	29	ARG	1	0.935	0.970	5.681	0.251	0.251	0.000	0.000	0.000	0.000
29	H	30	PRO	0	0.022	0.020	6.298	-0.071	-0.071	0.000	0.000	0.000	0.000
30	H	31	SER	0	0.025	-0.013	7.528	-0.012	-0.012	0.000	0.000	0.000	0.000
31	H	32	ASP	-1	-0.921	-0.952	9.056	-0.225	-0.225	0.000	0.000	0.000	0.000
32	H	33	HIS	0	-0.023	0.001	5.920	-0.037	-0.037	0.000	0.000	0.000	0.000
33	H	34	SER	0	0.024	0.028	9.188	0.055	0.055	0.000	0.000	0.000	0.000
34	H	35	TRP	0	-0.061	-0.027	3.796	-0.290	-0.112	0.001	-0.028	-0.150	0.000
35	H	36	THR	0	-0.001	0.000	9.676	0.081	0.081	0.000	0.000	0.000	0.000
36	H	37	TRP	0	0.006	-0.004	11.125	-0.035	-0.035	0.000	0.000	0.000	0.000
37	H	38	VAL	0	0.014	0.005	13.539	0.017	0.017	0.000	0.000	0.000	0.000
38	H	39	ARG	1	0.806	0.889	15.587	0.125	0.125	0.000	0.000	0.000	0.000
39	H	40	GLN	0	-0.007	-0.001	18.171	-0.014	-0.014	0.000	0.000	0.000	0.000
40	H	41	SER	0	0.044	0.030	20.454	0.005	0.005	0.000	0.000	0.000	0.000
41	H	42	PRO	0	0.031	0.003	23.933	-0.006	-0.006	0.000	0.000	0.000	0.000
42	H	43	GLY	0	0.020	0.016	24.696	0.008	0.008	0.000	0.000	0.000	0.000
43	H	44	LYS	1	0.848	0.926	24.678	0.099	0.099	0.000	0.000	0.000	0.000
44	H	45	ALA	0	0.043	0.021	22.798	-0.010	-0.010	0.000	0.000	0.000	0.000
45	H	46	LEU	0	-0.006	-0.004	16.360	0.004	0.004	0.000	0.000	0.000	0.000
46	H	47	GLU	-1	-0.822	-0.903	19.356	-0.125	-0.125	0.000	0.000	0.000	0.000
47	H	48	TRP	0	-0.003	0.005	14.974	0.002	0.002	0.000	0.000	0.000	0.000
48	H	49	ILE	0	-0.010	-0.014	17.261	0.024	0.024	0.000	0.000	0.000	0.000
49	H	50	GLY	0	0.040	-0.002	16.752	0.025	0.025	0.000	0.000	0.000	0.000
50	H	51	ASP	-1	-0.920	-0.945	13.211	-0.271	-0.271	0.000	0.000	0.000	0.000
51	H	52	ILE	0	-0.006	0.001	12.919	0.033	0.033	0.000	0.000	0.000	0.000
52	H	53	HIS	0	0.055	0.041	12.510	-0.020	-0.020	0.000	0.000	0.000	0.000
53	H	54	TYR	0	0.080	0.028	9.051	0.037	0.037	0.000	0.000	0.000	0.000
54	H	55	ASN	0	-0.021	-0.007	14.339	0.010	0.010	0.000	0.000	0.000	0.000
55	H	56	GLY	0	-0.010	-0.007	16.747	0.014	0.014	0.000	0.000	0.000	0.000
56	H	57	ALA	0	-0.052	-0.019	18.334	0.005	0.005	0.000	0.000	0.000	0.000
57	H	58	THR	0	-0.020	-0.016	17.307	-0.014	-0.014	0.000	0.000	0.000	0.000
58	H	59	THR	0	-0.047	-0.022	17.794	0.012	0.012	0.000	0.000	0.000	0.000
59	H	60	TYR	0	0.043	0.004	18.798	-0.009	-0.009	0.000	0.000	0.000	0.000
60	H	61	ASN	0	0.019	0.022	21.186	0.017	0.017	0.000	0.000	0.000	0.000
61	H	62	PRO	0	0.019	-0.002	22.781	0.008	0.008	0.000	0.000	0.000	0.000
62	H	63	SER	0	-0.051	-0.028	25.985	0.008	0.008	0.000	0.000	0.000	0.000
63	H	64	LEU	0	0.023	0.001	22.335	0.005	0.005	0.000	0.000	0.000	0.000
64	H	65	ARG	1	0.963	0.994	24.601	0.097	0.097	0.000	0.000	0.000	0.000
65	H	66	SER	0	-0.036	-0.019	25.692	0.001	0.001	0.000	0.000	0.000	0.000
66	H	67	ARG	1	0.817	0.899	26.407	0.087	0.087	0.000	0.000	0.000	0.000
67	H	68	VAL	0	-0.035	-0.008	21.271	0.000	0.000	0.000	0.000	0.000	0.000
68	H	69	ARG	1	0.936	0.973	21.278	0.071	0.071	0.000	0.000	0.000	0.000
69	H	70	ILE	0	-0.001	0.002	14.967	0.000	0.000	0.000	0.000	0.000	0.000
70	H	71	GLU	-1	-0.951	-0.968	16.923	-0.056	-0.056	0.000	0.000	0.000	0.000
71	H	72	LEU	0	-0.007	-0.012	11.263	-0.019	-0.019	0.000	0.000	0.000	0.000
72	H	73	ASP	-1	-0.834	-0.877	13.837	0.021	0.021	0.000	0.000	0.000	0.000
73	H	74	GLN	0	0.022	-0.025	12.366	0.009	0.009	0.000	0.000	0.000	0.000
74	H	75	SER	0	-0.070	-0.046	12.586	0.019	0.019	0.000	0.000	0.000	0.000
75	H	76	ILE	0	-0.086	-0.007	10.421	0.030	0.030	0.000	0.000	0.000	0.000
76	H	77	PRO	0	0.010	0.013	7.291	0.051	0.051	0.000	0.000	0.000	0.000
77	H	78	ARG	1	0.953	0.949	8.939	-0.018	-0.018	0.000	0.000	0.000	0.000
78	H	79	PHE	0	0.012	0.017	7.698	0.007	0.007	0.000	0.000	0.000	0.000
79	H	80	SER	0	-0.008	-0.020	12.618	-0.004	-0.004	0.000	0.000	0.000	0.000
80	H	81	LEU	0	0.037	0.032	15.406	-0.012	-0.012	0.000	0.000	0.000	0.000
81	H	82	LYS	1	0.933	0.956	17.605	0.067	0.067	0.000	0.000	0.000	0.000
82	H	83	MET	0	0.019	0.015	21.330	-0.005	-0.005	0.000	0.000	0.000	0.000
83	H	84	THR	0	0.006	-0.013	23.647	0.006	0.006	0.000	0.000	0.000	0.000
84	H	85	SER	0	0.030	0.018	27.354	-0.003	-0.003	0.000	0.000	0.000	0.000
85	H	86	MET	0	-0.053	0.005	23.710	-0.004	-0.004	0.000	0.000	0.000	0.000
86	H	87	THR	0	0.053	0.015	28.449	0.007	0.007	0.000	0.000	0.000	0.000
87	H	88	ALA	0	0.047	0.012	28.630	-0.005	-0.005	0.000	0.000	0.000	0.000
88	H	89	ALA	0	-0.010	0.002	28.942	-0.004	-0.004	0.000	0.000	0.000	0.000
89	H	90	ASP	-1	-0.760	-0.865	24.813	-0.092	-0.092	0.000	0.000	0.000	0.000
90	H	91	THR	0	0.000	0.020	23.956	-0.005	-0.005	0.000	0.000	0.000	0.000
91	H	92	GLY	0	0.010	-0.014	22.396	-0.003	-0.003	0.000	0.000	0.000	0.000
92	H	93	MET	0	-0.058	0.010	16.337	0.010	0.010	0.000	0.000	0.000	0.000
93	H	94	TYR	0	-0.028	-0.052	16.295	-0.009	-0.009	0.000	0.000	0.000	0.000
94	H	95	TYR	0	0.075	0.040	11.740	0.009	0.009	0.000	0.000	0.000	0.000
95	H	97	ALA	0	0.051	-0.001	7.340	-0.081	-0.081	0.000	0.000	0.000	0.000
96	H	98	ARG	1	0.759	0.857	2.606	-0.123	1.341	0.827	-0.577	-1.713	-0.005
97	H	99	ASN	0	0.001	0.000	6.288	-0.087	-0.087	0.000	0.000	0.000	0.000
98	H	100	ALA	0	-0.001	-0.002	6.649	0.056	0.056	0.000	0.000	0.000	0.000
99	H	101	ILE	0	0.028	0.017	8.260	0.061	0.061	0.000	0.000	0.000	0.000
100	H	102	ARG	1	0.812	0.920	6.785	0.595	0.595	0.000	0.000	0.000	0.000
101	H	103	ILE	0	0.043	0.009	12.659	0.017	0.017	0.000	0.000	0.000	0.000
102	H	104	TYR	0	-0.040	-0.012	15.541	0.000	0.000	0.000	0.000	0.000	0.000
103	H	105	GLY	0	0.022	0.012	18.554	0.014	0.014	0.000	0.000	0.000	0.000
104	H	106	VAL	0	-0.048	-0.026	20.351	-0.003	-0.003	0.000	0.000	0.000	0.000
105	H	107	VAL	0	0.048	0.013	17.950	-0.003	-0.003	0.000	0.000	0.000	0.000
106	H	108	ALA	0	-0.030	-0.019	20.721	-0.004	-0.004	0.000	0.000	0.000	0.000
107	H	109	LEU	0	-0.026	-0.012	24.042	0.004	0.004	0.000	0.000	0.000	0.000
108	H	110	GLY	0	-0.002	0.001	21.777	0.000	0.000	0.000	0.000	0.000	0.000
109	H	111	GLU	-1	-0.880	-0.910	21.242	-0.106	-0.106	0.000	0.000	0.000	0.000
110	H	112	TRP	0	-0.031	-0.031	15.615	-0.010	-0.010	0.000	0.000	0.000	0.000
111	H	113	PHE	0	0.010	0.008	14.777	0.006	0.006	0.000	0.000	0.000	0.000
112	H	114	HIS	0	0.012	-0.014	11.945	-0.013	-0.013	0.000	0.000	0.000	0.000
113	H	115	TYR	0	-0.054	-0.030	9.418	0.043	0.043	0.000	0.000	0.000	0.000
114	H	116	GLY	0	0.052	0.022	11.343	0.024	0.024	0.000	0.000	0.000	0.000
115	H	117	MET	0	-0.051	-0.034	9.166	-0.067	-0.067	0.000	0.000	0.000	0.000
116	H	118	ASP	-1	-0.765	-0.851	5.912	-1.310	-1.310	0.000	0.000	0.000	0.000
117	H	119	VAL	0	-0.032	-0.006	2.187	-1.113	-0.780	2.329	-0.588	-2.074	-0.003
118	H	120	TRP	0	0.007	-0.008	5.380	0.208	0.310	-0.001	-0.002	-0.099	0.000
119	H	121	GLY	0	-0.005	0.005	6.988	-0.147	-0.147	0.000	0.000	0.000	0.000
120	H	122	GLN	0	-0.039	-0.035	8.340	0.010	0.010	0.000	0.000	0.000	0.000
121	H	123	GLY	0	0.040	0.018	11.518	0.038	0.038	0.000	0.000	0.000	0.000
122	H	124	THR	0	-0.091	-0.047	13.688	0.054	0.054	0.000	0.000	0.000	0.000
123	H	125	ALA	0	-0.008	-0.009	16.294	-0.007	-0.007	0.000	0.000	0.000	0.000
124	H	126	VAL	0	-0.026	-0.011	19.609	0.013	0.013	0.000	0.000	0.000	0.000
125	H	127	THR	0	0.000	-0.003	22.191	-0.003	-0.003	0.000	0.000	0.000	0.000
126	H	128	VAL	0	-0.005	0.004	25.948	0.005	0.005	0.000	0.000	0.000	0.000
127	H	129	SER	0	0.010	-0.003	28.457	0.002	0.002	0.000	0.000	0.000	0.000
128	H	130	SER	0	0.076	0.018	31.722	0.000	0.000	0.000	0.000	0.000	0.000
129	H	131	ALA	0	-0.013	0.022	33.472	0.004	0.004	0.000	0.000	0.000	0.000
130	H	132	SER	0	0.002	-0.016	32.730	-0.002	-0.002	0.000	0.000	0.000	0.000
131	H	133	THR	0	0.010	0.011	28.413	-0.002	-0.002	0.000	0.000	0.000	0.000
132	H	134	LYS	1	0.859	0.937	30.820	0.004	0.004	0.000	0.000	0.000	0.000
133	H	135	GLY	0	0.064	0.039	29.856	-0.003	-0.003	0.000	0.000	0.000	0.000
134	H	136	PRO	0	-0.040	-0.015	28.684	-0.001	-0.001	0.000	0.000	0.000	0.000
135	H	137	SER	0	-0.021	-0.007	31.737	0.004	0.004	0.000	0.000	0.000	0.000
136	H	138	VAL	0	0.007	0.002	30.646	-0.003	-0.003	0.000	0.000	0.000	0.000
137	H	139	PHE	0	0.001	-0.006	33.840	0.003	0.003	0.000	0.000	0.000	0.000
138	H	140	PRO	0	-0.015	-0.004	35.139	0.000	0.000	0.000	0.000	0.000	0.000
139	H	141	LEU	0	-0.025	-0.010	33.959	-0.003	-0.003	0.000	0.000	0.000	0.000
140	H	142	ALA	0	0.030	0.012	36.163	0.002	0.002	0.000	0.000	0.000	0.000
141	H	143	PRO	0	0.028	0.025	36.838	-0.003	-0.003	0.000	0.000	0.000	0.000
142	H	144	SER	0	-0.039	-0.020	38.462	0.000	0.000	0.000	0.000	0.000	0.000
143	H	145	SER	0	-0.001	-0.004	41.470	0.001	0.001	0.000	0.000	0.000	0.000
144	H	146	LYS	1	0.951	0.988	43.983	-0.013	-0.013	0.000	0.000	0.000	0.000
145	H	147	SER	0	-0.024	-0.019	44.651	-0.001	-0.001	0.000	0.000	0.000	0.000
146	H	148	THR	0	0.050	0.008	41.599	-0.001	-0.001	0.000	0.000	0.000	0.000
147	H	149	SER	0	0.014	0.008	43.104	0.001	0.001	0.000	0.000	0.000	0.000
148	H	150	GLY	0	0.019	0.019	40.755	-0.001	-0.001	0.000	0.000	0.000	0.000
149	H	151	GLY	0	0.043	0.009	38.457	0.002	0.002	0.000	0.000	0.000	0.000
150	H	152	THR	0	-0.057	-0.008	33.917	0.002	0.002	0.000	0.000	0.000	0.000
151	H	153	ALA	0	0.031	0.020	35.304	-0.003	-0.003	0.000	0.000	0.000	0.000
152	H	154	ALA	0	0.004	0.010	33.739	0.002	0.002	0.000	0.000	0.000	0.000
153	H	155	LEU	0	-0.003	0.003	31.535	-0.001	-0.001	0.000	0.000	0.000	0.000
154	H	156	GLY	0	0.055	0.004	31.391	-0.001	-0.001	0.000	0.000	0.000	0.000
155	H	157	CYS	0	-0.095	-0.010	27.184	0.008	0.008	0.000	0.000	0.000	0.000
156	H	158	LEU	0	0.023	0.029	31.654	-0.004	-0.004	0.000	0.000	0.000	0.000
157	H	159	VAL	0	-0.006	-0.011	28.601	0.004	0.004	0.000	0.000	0.000	0.000
158	H	160	LYS	1	0.973	0.976	31.790	-0.005	-0.005	0.000	0.000	0.000	0.000
159	H	161	ASP	-1	-0.839	-0.903	33.762	-0.003	-0.003	0.000	0.000	0.000	0.000
160	H	162	TYR	0	-0.009	-0.008	26.979	0.005	0.005	0.000	0.000	0.000	0.000
161	H	163	PHE	0	0.043	0.022	29.557	-0.006	-0.006	0.000	0.000	0.000	0.000
162	H	164	PRO	0	0.009	0.011	25.436	0.005	0.005	0.000	0.000	0.000	0.000
163	H	165	GLU	-1	-0.790	-0.895	24.049	-0.040	-0.040	0.000	0.000	0.000	0.000
164	H	166	PRO	0	-0.037	-0.023	19.999	-0.004	-0.004	0.000	0.000	0.000	0.000
165	H	167	VAL	0	-0.004	-0.020	23.240	0.009	0.009	0.000	0.000	0.000	0.000
166	H	168	THR	0	-0.041	-0.018	18.470	-0.007	-0.007	0.000	0.000	0.000	0.000
167	H	169	VAL	0	0.011	-0.007	21.795	0.008	0.008	0.000	0.000	0.000	0.000
168	H	170	SER	0	-0.029	-0.007	20.443	0.000	0.000	0.000	0.000	0.000	0.000
169	H	171	TRP	0	0.030	0.004	22.315	-0.004	-0.004	0.000	0.000	0.000	0.000
170	H	172	ASN	0	0.009	-0.004	23.557	0.007	0.007	0.000	0.000	0.000	0.000
171	H	173	SER	0	-0.011	-0.012	22.226	0.008	0.008	0.000	0.000	0.000	0.000
172	H	174	GLY	0	-0.016	-0.005	19.196	0.023	0.023	0.000	0.000	0.000	0.000
173	H	175	ALA	0	-0.021	0.001	19.591	0.010	0.010	0.000	0.000	0.000	0.000
174	H	176	LEU	0	-0.041	-0.010	21.931	-0.004	-0.004	0.000	0.000	0.000	0.000
175	H	177	THR	0	0.009	-0.008	18.380	-0.010	-0.010	0.000	0.000	0.000	0.000
176	H	178	SER	0	-0.004	-0.007	21.663	-0.019	-0.019	0.000	0.000	0.000	0.000
177	H	179	GLY	0	0.068	0.029	23.945	0.002	0.002	0.000	0.000	0.000	0.000
178	H	180	VAL	0	-0.039	-0.010	23.209	-0.003	-0.003	0.000	0.000	0.000	0.000
179	H	181	HIS	0	0.008	0.007	24.377	-0.006	-0.006	0.000	0.000	0.000	0.000
180	H	182	THR	0	0.017	0.003	23.732	0.008	0.008	0.000	0.000	0.000	0.000
181	H	183	PHE	0	-0.020	0.002	25.508	-0.009	-0.009	0.000	0.000	0.000	0.000
182	H	184	PRO	0	0.005	-0.014	25.998	0.002	0.002	0.000	0.000	0.000	0.000
183	H	185	ALA	0	0.008	0.013	27.494	0.005	0.005	0.000	0.000	0.000	0.000
184	H	186	VAL	0	-0.027	-0.002	29.455	-0.004	-0.004	0.000	0.000	0.000	0.000
185	H	187	LEU	0	-0.004	-0.008	31.985	0.002	0.002	0.000	0.000	0.000	0.000
186	H	188	GLN	0	-0.059	-0.053	33.778	0.002	0.002	0.000	0.000	0.000	0.000
187	H	189	SER	0	0.034	0.014	37.179	-0.001	-0.001	0.000	0.000	0.000	0.000
188	H	190	SER	0	-0.001	-0.002	38.088	-0.001	-0.001	0.000	0.000	0.000	0.000
189	H	191	GLY	0	0.014	0.006	35.646	0.000	0.000	0.000	0.000	0.000	0.000
190	H	192	LEU	0	-0.079	-0.017	33.369	-0.001	-0.001	0.000	0.000	0.000	0.000
191	H	193	TYR	0	0.029	0.005	29.384	-0.003	-0.003	0.000	0.000	0.000	0.000
192	H	194	SER	0	-0.017	-0.016	31.975	0.006	0.006	0.000	0.000	0.000	0.000
193	H	195	LEU	0	-0.004	0.027	26.037	-0.004	-0.004	0.000	0.000	0.000	0.000
194	H	196	SER	0	0.019	-0.002	30.516	0.006	0.006	0.000	0.000	0.000	0.000
195	H	197	SER	0	-0.030	-0.006	25.999	-0.002	-0.002	0.000	0.000	0.000	0.000
196	H	198	VAL	0	0.019	-0.007	28.665	0.004	0.004	0.000	0.000	0.000	0.000
197	H	199	VAL	0	0.011	0.012	27.368	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	200	THR	0	-0.037	-0.016	29.233	-0.002	-0.002	0.000	0.000	0.000	0.000
199	H	201	VAL	0	0.029	0.015	29.932	0.004	0.004	0.000	0.000	0.000	0.000
200	H	202	PRO	0	0.052	0.013	31.219	-0.005	-0.005	0.000	0.000	0.000	0.000
201	H	203	SER	0	0.033	0.016	34.513	0.002	0.002	0.000	0.000	0.000	0.000
202	H	204	SER	0	-0.027	-0.011	37.198	0.001	0.001	0.000	0.000	0.000	0.000
203	H	205	SER	0	-0.025	-0.004	33.761	0.002	0.002	0.000	0.000	0.000	0.000
204	H	206	LEU	0	-0.005	0.000	35.684	0.002	0.002	0.000	0.000	0.000	0.000
205	H	207	GLY	0	-0.012	0.003	37.544	0.000	0.000	0.000	0.000	0.000	0.000
206	H	208	THR	0	-0.005	-0.006	36.632	0.001	0.001	0.000	0.000	0.000	0.000
207	H	209	GLN	0	-0.043	-0.014	30.002	0.006	0.006	0.000	0.000	0.000	0.000
208	H	210	THR	0	-0.044	-0.016	32.110	-0.003	-0.003	0.000	0.000	0.000	0.000
209	H	211	TYR	0	0.058	-0.005	29.553	0.008	0.008	0.000	0.000	0.000	0.000
210	H	212	ILE	0	0.010	-0.002	28.377	-0.006	-0.006	0.000	0.000	0.000	0.000
211	H	214	ASN	0	0.020	-0.005	23.714	0.004	0.004	0.000	0.000	0.000	0.000
212	H	215	VAL	0	0.023	0.013	24.404	-0.003	-0.003	0.000	0.000	0.000	0.000
213	H	216	ASN	0	-0.007	-0.005	19.931	0.008	0.008	0.000	0.000	0.000	0.000
214	H	217	HIS	0	0.059	0.035	23.368	-0.004	-0.004	0.000	0.000	0.000	0.000
215	H	218	LYS	1	0.918	0.969	16.878	0.057	0.057	0.000	0.000	0.000	0.000
216	H	219	PRO	0	0.013	0.003	22.324	0.003	0.003	0.000	0.000	0.000	0.000
217	H	220	SER	0	-0.014	-0.037	24.479	0.002	0.002	0.000	0.000	0.000	0.000
218	H	221	ASN	0	-0.082	-0.031	24.123	0.009	0.009	0.000	0.000	0.000	0.000
219	H	222	THR	0	0.018	0.025	25.720	0.007	0.007	0.000	0.000	0.000	0.000
220	H	223	LYS	1	0.902	0.935	21.489	-0.081	-0.081	0.000	0.000	0.000	0.000
221	H	224	VAL	0	-0.009	0.005	26.664	0.001	0.001	0.000	0.000	0.000	0.000
222	H	225	ASP	-1	-0.836	-0.914	26.744	0.077	0.077	0.000	0.000	0.000	0.000
223	H	226	LYS	1	0.908	0.957	29.485	-0.033	-0.033	0.000	0.000	0.000	0.000
224	H	227	ARG	1	0.960	0.979	31.789	-0.056	-0.056	0.000	0.000	0.000	0.000
225	H	228	VAL	0	-0.043	-0.030	32.671	-0.005	-0.005	0.000	0.000	0.000	0.000
226	H	229	GLU	-1	-0.909	-0.951	35.068	0.043	0.043	0.000	0.000	0.000	0.000
227	H	230	PRO	0	0.001	-0.015	38.096	-0.004	-0.004	0.000	0.000	0.000	0.000
228	H	231	LYS	1	0.952	0.977	40.497	-0.014	-0.014	0.000	0.000	0.000	0.000
229	H	232	SER	0	0.020	0.023	43.487	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL)