FMO DATABASE

FMODB ID: 6N78Z

Calculation Name: 3BLX-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BLX

Chain ID: H

ChEMBL ID:

UniProt ID: P28834

Base Structure: X-ray

Registration Date: 2023-06-22

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	350
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5193485.2661
FMO2-HF: Nuclear repulsion	5063579.83139
FMO2-HF: Total energy	-129905.434709
FMO2-MP2: Total energy	-130289.445729

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:5:GLN)

Summations of interaction energy for fragment #1(H:5:GLN)

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.
-15.459	-7.415	5.827	-4.474	-9.394	0.007

Interaction energy analysis for fragmet #1(H:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.004

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	7	SER	0	-0.004	-0.014	3.550	-2.290	-0.754	0.005	-0.690	-0.851	0.001
4	H	8	ILE	0	-0.069	-0.024	6.176	0.189	0.189	0.000	0.000	0.000	0.000
5	H	9	GLY	0	0.052	0.033	5.906	-0.515	-0.515	0.000	0.000	0.000	0.000
6	H	10	ARG	1	0.860	0.952	3.488	3.875	4.807	0.029	-0.253	-0.708	0.000
7	H	11	TYR	0	0.042	0.036	3.946	-0.105	0.134	-0.001	-0.024	-0.214	0.000
8	H	12	THR	0	-0.060	-0.035	5.808	-0.916	-0.916	0.000	0.000	0.000	0.000
9	H	13	GLY	0	0.036	0.010	8.591	0.088	0.088	0.000	0.000	0.000	0.000
10	H	14	LYS	1	0.857	0.935	9.411	0.555	0.555	0.000	0.000	0.000	0.000
11	H	15	PRO	0	0.060	0.030	12.881	0.111	0.111	0.000	0.000	0.000	0.000
12	H	16	ASN	0	-0.057	-0.049	14.612	0.052	0.052	0.000	0.000	0.000	0.000
13	H	17	PRO	0	-0.025	-0.021	18.142	-0.035	-0.035	0.000	0.000	0.000	0.000
14	H	18	SER	0	0.020	0.020	20.440	-0.009	-0.009	0.000	0.000	0.000	0.000
15	H	19	THR	0	-0.071	-0.038	20.320	-0.012	-0.012	0.000	0.000	0.000	0.000
16	H	20	GLY	0	0.030	0.034	18.199	-0.022	-0.022	0.000	0.000	0.000	0.000
17	H	21	LYS	1	0.819	0.908	16.382	0.266	0.266	0.000	0.000	0.000	0.000
18	H	22	TYR	0	0.024	0.005	10.273	0.031	0.031	0.000	0.000	0.000	0.000
19	H	23	THR	0	-0.027	-0.009	14.151	0.008	0.008	0.000	0.000	0.000	0.000
20	H	24	VAL	0	-0.003	0.000	12.316	0.045	0.045	0.000	0.000	0.000	0.000
21	H	25	SER	0	0.006	0.010	14.974	-0.024	-0.024	0.000	0.000	0.000	0.000
22	H	26	PHE	0	0.008	-0.012	16.336	0.026	0.026	0.000	0.000	0.000	0.000
23	H	27	ILE	0	-0.008	0.005	18.085	0.059	0.059	0.000	0.000	0.000	0.000
24	H	28	GLU	-1	-0.787	-0.899	20.525	0.110	0.110	0.000	0.000	0.000	0.000
25	H	29	GLY	0	0.005	0.025	22.711	0.004	0.004	0.000	0.000	0.000	0.000
26	H	30	ASP	-1	-0.831	-0.915	24.344	0.201	0.201	0.000	0.000	0.000	0.000
27	H	31	GLY	0	0.035	0.017	26.878	0.012	0.012	0.000	0.000	0.000	0.000
28	H	32	ILE	0	-0.007	-0.004	25.420	-0.018	-0.018	0.000	0.000	0.000	0.000
29	H	33	GLY	0	0.004	0.005	24.193	-0.005	-0.005	0.000	0.000	0.000	0.000
30	H	34	PRO	0	0.015	0.004	24.342	-0.013	-0.013	0.000	0.000	0.000	0.000
31	H	35	GLU	-1	-0.854	-0.947	25.779	0.061	0.061	0.000	0.000	0.000	0.000
32	H	36	ILE	0	0.012	0.017	21.068	-0.026	-0.026	0.000	0.000	0.000	0.000
33	H	37	SER	0	0.019	-0.002	21.112	-0.003	-0.003	0.000	0.000	0.000	0.000
34	H	38	LYS	1	0.912	0.956	21.947	-0.028	-0.028	0.000	0.000	0.000	0.000
35	H	39	SER	0	-0.008	-0.016	22.639	-0.042	-0.042	0.000	0.000	0.000	0.000
36	H	40	VAL	0	0.049	0.037	16.871	-0.037	-0.037	0.000	0.000	0.000	0.000
37	H	41	LYS	1	0.797	0.885	19.062	-0.097	-0.097	0.000	0.000	0.000	0.000
38	H	42	LYS	1	0.932	0.959	21.141	0.038	0.038	0.000	0.000	0.000	0.000
39	H	43	ILE	0	0.020	0.017	18.028	-0.023	-0.023	0.000	0.000	0.000	0.000
40	H	44	PHE	0	0.032	0.013	12.846	-0.061	-0.061	0.000	0.000	0.000	0.000
41	H	45	SER	0	-0.026	-0.016	18.427	-0.052	-0.052	0.000	0.000	0.000	0.000
42	H	46	ALA	0	-0.033	-0.011	21.664	-0.028	-0.028	0.000	0.000	0.000	0.000
43	H	47	ALA	0	0.014	0.021	17.789	-0.004	-0.004	0.000	0.000	0.000	0.000
44	H	48	ASN	0	-0.078	-0.043	18.476	-0.055	-0.055	0.000	0.000	0.000	0.000
45	H	49	VAL	0	0.058	0.041	14.443	-0.093	-0.093	0.000	0.000	0.000	0.000
46	H	50	PRO	0	-0.005	-0.001	13.706	0.122	0.122	0.000	0.000	0.000	0.000
47	H	51	ILE	0	0.014	0.002	11.974	-0.017	-0.017	0.000	0.000	0.000	0.000
48	H	52	GLU	-1	-0.835	-0.895	15.891	-0.202	-0.202	0.000	0.000	0.000	0.000
49	H	53	TRP	0	0.022	-0.002	15.494	0.024	0.024	0.000	0.000	0.000	0.000
50	H	54	GLU	-1	-0.715	-0.829	19.439	0.079	0.079	0.000	0.000	0.000	0.000
51	H	55	SER	0	-0.040	-0.008	21.272	0.033	0.033	0.000	0.000	0.000	0.000
52	H	56	CYS	0	-0.030	-0.008	20.655	0.004	0.004	0.000	0.000	0.000	0.000
53	H	57	ASP	-1	-0.787	-0.880	22.921	0.220	0.220	0.000	0.000	0.000	0.000
54	H	58	VAL	0	-0.015	-0.022	21.135	0.012	0.012	0.000	0.000	0.000	0.000
55	H	59	SER	0	-0.036	-0.034	24.583	0.016	0.016	0.000	0.000	0.000	0.000
56	H	60	PRO	0	-0.048	-0.033	27.748	-0.001	-0.001	0.000	0.000	0.000	0.000
57	H	61	ILE	0	0.072	0.046	28.847	-0.021	-0.021	0.000	0.000	0.000	0.000
58	H	62	PHE	0	-0.032	-0.021	30.571	0.021	0.021	0.000	0.000	0.000	0.000
59	H	63	VAL	0	0.014	0.005	31.902	-0.017	-0.017	0.000	0.000	0.000	0.000
60	H	64	ASN	0	0.015	0.003	33.511	0.001	0.001	0.000	0.000	0.000	0.000
61	H	65	GLY	0	-0.010	0.006	35.810	0.001	0.001	0.000	0.000	0.000	0.000
62	H	66	LEU	0	-0.021	0.000	28.923	0.014	0.014	0.000	0.000	0.000	0.000
63	H	67	THR	0	-0.031	-0.007	27.726	-0.003	-0.003	0.000	0.000	0.000	0.000
64	H	68	THR	0	-0.029	-0.029	27.255	0.028	0.028	0.000	0.000	0.000	0.000
65	H	69	ILE	0	-0.010	0.005	22.167	-0.012	-0.012	0.000	0.000	0.000	0.000
66	H	70	PRO	0	0.022	0.006	25.543	-0.009	-0.009	0.000	0.000	0.000	0.000
67	H	71	ASP	-1	-0.808	-0.904	25.193	0.225	0.225	0.000	0.000	0.000	0.000
68	H	72	PRO	0	0.011	0.001	25.265	0.004	0.004	0.000	0.000	0.000	0.000
69	H	73	ALA	0	0.032	0.018	21.851	-0.004	-0.004	0.000	0.000	0.000	0.000
70	H	74	VAL	0	-0.016	0.004	20.855	0.038	0.038	0.000	0.000	0.000	0.000
71	H	75	GLN	0	-0.015	-0.016	20.359	0.035	0.035	0.000	0.000	0.000	0.000
72	H	76	SER	0	-0.032	-0.032	20.315	0.006	0.006	0.000	0.000	0.000	0.000
73	H	77	ILE	0	0.027	0.000	15.326	-0.008	-0.008	0.000	0.000	0.000	0.000
74	H	78	THR	0	-0.095	-0.063	15.661	0.100	0.100	0.000	0.000	0.000	0.000
75	H	79	LYS	1	0.782	0.885	16.268	-0.083	-0.083	0.000	0.000	0.000	0.000
76	H	80	ASN	0	-0.006	-0.020	14.450	-0.116	-0.116	0.000	0.000	0.000	0.000
77	H	81	LEU	0	-0.047	-0.012	10.755	-0.026	-0.026	0.000	0.000	0.000	0.000
78	H	82	VAL	0	0.043	0.017	8.628	0.348	0.348	0.000	0.000	0.000	0.000
79	H	83	ALA	0	-0.043	-0.027	11.532	-0.239	-0.239	0.000	0.000	0.000	0.000
80	H	84	LEU	0	-0.004	-0.008	12.529	0.199	0.199	0.000	0.000	0.000	0.000
81	H	85	LYS	1	0.844	0.934	14.638	-0.669	-0.669	0.000	0.000	0.000	0.000
82	H	86	GLY	0	0.037	0.020	17.481	0.031	0.031	0.000	0.000	0.000	0.000
83	H	87	PRO	0	-0.030	-0.021	20.181	0.040	0.040	0.000	0.000	0.000	0.000
84	H	88	LEU	0	0.000	-0.020	22.416	-0.012	-0.012	0.000	0.000	0.000	0.000
85	H	89	ALA	0	0.000	0.019	25.338	0.017	0.017	0.000	0.000	0.000	0.000
86	H	90	THR	0	-0.031	-0.027	28.109	0.013	0.013	0.000	0.000	0.000	0.000
87	H	91	PRO	0	-0.011	0.017	29.158	-0.018	-0.018	0.000	0.000	0.000	0.000
88	H	92	ILE	0	0.043	-0.011	31.904	0.002	0.002	0.000	0.000	0.000	0.000
89	H	93	GLY	0	0.024	0.030	32.125	-0.004	-0.004	0.000	0.000	0.000	0.000
90	H	94	LYS	1	0.889	0.932	32.737	-0.173	-0.173	0.000	0.000	0.000	0.000
91	H	95	GLY	0	0.010	0.003	34.731	-0.017	-0.017	0.000	0.000	0.000	0.000
92	H	96	HIS	0	0.059	0.039	27.770	-0.007	-0.007	0.000	0.000	0.000	0.000
93	H	97	ARG	1	0.948	0.977	26.071	-0.372	-0.372	0.000	0.000	0.000	0.000
94	H	98	SER	0	0.033	-0.001	25.301	0.005	0.005	0.000	0.000	0.000	0.000
95	H	99	LEU	0	0.037	0.028	23.884	0.016	0.016	0.000	0.000	0.000	0.000
96	H	100	ASN	0	0.081	0.018	20.454	0.025	0.025	0.000	0.000	0.000	0.000
97	H	101	LEU	0	-0.018	0.001	20.379	0.063	0.063	0.000	0.000	0.000	0.000
98	H	102	THR	0	-0.007	-0.013	21.926	0.014	0.014	0.000	0.000	0.000	0.000
99	H	103	LEU	0	-0.001	0.011	18.081	0.004	0.004	0.000	0.000	0.000	0.000
100	H	104	ARG	1	0.907	0.968	16.312	-0.761	-0.761	0.000	0.000	0.000	0.000
101	H	105	LYS	1	0.938	0.969	17.902	-0.452	-0.452	0.000	0.000	0.000	0.000
102	H	106	THR	0	0.005	0.005	19.887	-0.010	-0.010	0.000	0.000	0.000	0.000
103	H	107	PHE	0	-0.022	-0.015	15.334	-0.035	-0.035	0.000	0.000	0.000	0.000
104	H	108	GLY	0	0.007	0.017	15.068	0.101	0.101	0.000	0.000	0.000	0.000
105	H	109	LEU	0	-0.049	-0.031	12.076	0.114	0.114	0.000	0.000	0.000	0.000
106	H	110	PHE	0	0.004	-0.013	10.461	-0.182	-0.182	0.000	0.000	0.000	0.000
107	H	111	ALA	0	0.014	0.013	10.328	-0.142	-0.142	0.000	0.000	0.000	0.000
108	H	112	ASN	0	-0.043	-0.026	11.516	0.113	0.113	0.000	0.000	0.000	0.000
109	H	113	VAL	0	-0.021	-0.019	7.544	-0.116	-0.116	0.000	0.000	0.000	0.000
110	H	114	ARG	1	0.872	0.905	10.952	-0.786	-0.786	0.000	0.000	0.000	0.000
111	H	115	PRO	0	-0.015	-0.006	10.220	-0.077	-0.077	0.000	0.000	0.000	0.000
112	H	116	ALA	0	-0.020	-0.010	13.065	-0.042	-0.042	0.000	0.000	0.000	0.000
113	H	117	LYS	1	0.962	0.986	13.825	0.109	0.109	0.000	0.000	0.000	0.000
114	H	118	SER	0	0.029	0.016	17.011	0.003	0.003	0.000	0.000	0.000	0.000
115	H	119	ILE	0	-0.035	-0.017	18.559	-0.027	-0.027	0.000	0.000	0.000	0.000
116	H	120	GLU	-1	-0.864	-0.940	20.110	-0.038	-0.038	0.000	0.000	0.000	0.000
117	H	121	GLY	0	-0.013	-0.001	22.509	-0.014	-0.014	0.000	0.000	0.000	0.000
118	H	122	PHE	0	-0.064	-0.040	24.243	0.004	0.004	0.000	0.000	0.000	0.000
119	H	123	LYS	1	0.820	0.893	26.019	-0.050	-0.050	0.000	0.000	0.000	0.000
120	H	124	THR	0	0.019	0.021	24.810	0.003	0.003	0.000	0.000	0.000	0.000
121	H	125	THR	0	0.007	-0.008	27.894	-0.010	-0.010	0.000	0.000	0.000	0.000
122	H	126	TYR	0	-0.034	-0.006	25.597	-0.001	-0.001	0.000	0.000	0.000	0.000
123	H	127	GLU	-1	-0.840	-0.905	25.076	0.044	0.044	0.000	0.000	0.000	0.000
124	H	128	ASN	0	-0.027	-0.013	22.011	-0.001	-0.001	0.000	0.000	0.000	0.000
125	H	129	VAL	0	-0.004	0.011	19.459	0.019	0.019	0.000	0.000	0.000	0.000
126	H	130	ASP	-1	-0.824	-0.920	14.096	0.156	0.156	0.000	0.000	0.000	0.000
127	H	131	LEU	0	0.003	0.011	16.167	0.037	0.037	0.000	0.000	0.000	0.000
128	H	132	VAL	0	0.044	0.015	10.431	0.061	0.061	0.000	0.000	0.000	0.000
129	H	133	LEU	0	-0.044	-0.015	13.483	-0.032	-0.032	0.000	0.000	0.000	0.000
130	H	134	ILE	0	-0.004	-0.001	10.272	0.141	0.141	0.000	0.000	0.000	0.000
131	H	135	ARG	1	0.832	0.925	13.401	-0.956	-0.956	0.000	0.000	0.000	0.000
132	H	136	GLU	-1	-0.719	-0.858	14.924	1.067	1.067	0.000	0.000	0.000	0.000
133	H	137	ASN	0	-0.057	-0.045	14.810	-0.187	-0.187	0.000	0.000	0.000	0.000
134	H	138	THR	0	-0.095	-0.069	17.851	-0.071	-0.071	0.000	0.000	0.000	0.000
135	H	139	GLU	-1	-0.832	-0.884	19.836	0.520	0.520	0.000	0.000	0.000	0.000
136	H	140	GLY	0	0.001	0.003	22.952	0.021	0.021	0.000	0.000	0.000	0.000
137	H	141	GLU	-1	-0.883	-0.947	25.059	0.370	0.370	0.000	0.000	0.000	0.000
138	H	142	TYR	0	-0.068	-0.050	20.000	0.008	0.008	0.000	0.000	0.000	0.000
139	H	143	SER	0	-0.059	-0.026	25.128	-0.007	-0.007	0.000	0.000	0.000	0.000
140	H	144	GLY	0	-0.022	-0.003	26.802	-0.020	-0.020	0.000	0.000	0.000	0.000
141	H	145	ILE	0	-0.026	-0.009	29.854	-0.008	-0.008	0.000	0.000	0.000	0.000
142	H	146	GLU	-1	-0.874	-0.921	33.453	0.259	0.259	0.000	0.000	0.000	0.000
143	H	147	HIS	0	-0.051	-0.034	36.331	-0.010	-0.010	0.000	0.000	0.000	0.000
144	H	148	ILE	0	0.025	0.009	39.996	0.002	0.002	0.000	0.000	0.000	0.000
145	H	149	VAL	0	-0.016	0.016	42.627	-0.004	-0.004	0.000	0.000	0.000	0.000
146	H	150	CYS	0	-0.011	-0.013	45.191	-0.008	-0.008	0.000	0.000	0.000	0.000
147	H	151	PRO	0	0.024	-0.010	47.404	0.005	0.005	0.000	0.000	0.000	0.000
148	H	152	GLY	0	0.009	0.017	47.736	0.000	0.000	0.000	0.000	0.000	0.000
149	H	153	VAL	0	-0.034	-0.018	43.949	0.003	0.003	0.000	0.000	0.000	0.000
150	H	154	VAL	0	0.029	0.020	38.699	-0.001	-0.001	0.000	0.000	0.000	0.000
151	H	155	GLN	0	-0.004	0.014	38.489	0.000	0.000	0.000	0.000	0.000	0.000
152	H	156	SER	0	-0.018	-0.041	33.883	0.002	0.002	0.000	0.000	0.000	0.000
153	H	157	ILE	0	-0.051	-0.020	33.100	-0.002	-0.002	0.000	0.000	0.000	0.000
154	H	158	LYS	1	0.869	0.909	28.863	-0.336	-0.336	0.000	0.000	0.000	0.000
155	H	159	LEU	0	0.005	0.006	27.425	-0.017	-0.017	0.000	0.000	0.000	0.000
156	H	160	ILE	0	-0.008	-0.005	23.271	0.029	0.029	0.000	0.000	0.000	0.000
157	H	161	THR	0	-0.030	-0.050	23.310	-0.035	-0.035	0.000	0.000	0.000	0.000
158	H	162	ARG	1	1.008	0.997	22.735	-0.369	-0.369	0.000	0.000	0.000	0.000
159	H	163	ASP	-1	-0.877	-0.936	20.878	0.525	0.525	0.000	0.000	0.000	0.000
160	H	164	ALA	0	-0.040	-0.024	18.584	0.080	0.080	0.000	0.000	0.000	0.000
161	H	165	SER	0	0.017	-0.010	17.597	0.107	0.107	0.000	0.000	0.000	0.000
162	H	166	GLU	-1	-0.882	-0.926	17.582	0.655	0.655	0.000	0.000	0.000	0.000
163	H	167	ARG	1	0.882	0.950	13.728	-0.968	-0.968	0.000	0.000	0.000	0.000
164	H	168	VAL	0	0.025	0.024	12.637	0.269	0.269	0.000	0.000	0.000	0.000
165	H	169	ILE	0	-0.028	-0.005	13.044	0.146	0.146	0.000	0.000	0.000	0.000
166	H	170	ARG	1	0.837	0.886	12.216	-0.639	-0.639	0.000	0.000	0.000	0.000
167	H	171	TYR	0	-0.013	-0.002	5.282	0.865	0.926	-0.001	-0.001	-0.059	0.000
168	H	172	ALA	0	-0.002	-0.010	8.952	0.439	0.439	0.000	0.000	0.000	0.000
169	H	173	PHE	0	0.033	0.014	10.605	-0.014	-0.014	0.000	0.000	0.000	0.000
170	H	174	GLU	-1	-0.808	-0.913	6.361	1.259	1.259	0.000	0.000	0.000	0.000
171	H	175	TYR	0	-0.009	-0.006	4.416	0.403	0.628	-0.001	-0.011	-0.212	0.000
172	H	176	ALA	0	0.027	0.015	6.754	-0.327	-0.327	0.000	0.000	0.000	0.000
173	H	177	ARG	1	0.850	0.890	6.969	-1.300	-1.300	0.000	0.000	0.000	0.000
174	H	178	ALA	0	-0.072	-0.035	2.852	-0.453	0.142	0.189	-0.285	-0.500	-0.001
175	H	179	ILE	0	-0.053	-0.016	4.886	-1.797	-1.581	-0.001	-0.006	-0.208	0.000
176	H	180	GLY	0	-0.027	0.005	7.593	-0.277	-0.277	0.000	0.000	0.000	0.000
177	H	181	ARG	1	0.809	0.894	10.199	-0.573	-0.573	0.000	0.000	0.000	0.000
178	H	182	PRO	0	0.008	0.012	12.531	0.114	0.114	0.000	0.000	0.000	0.000
179	H	183	ARG	1	0.783	0.854	15.365	-0.309	-0.309	0.000	0.000	0.000	0.000
180	H	184	VAL	0	0.010	0.003	13.092	0.080	0.080	0.000	0.000	0.000	0.000
181	H	185	ILE	0	-0.006	-0.002	16.007	-0.076	-0.076	0.000	0.000	0.000	0.000
182	H	186	VAL	0	-0.002	-0.002	18.873	0.062	0.062	0.000	0.000	0.000	0.000
183	H	187	VAL	0	0.007	0.007	20.583	-0.072	-0.072	0.000	0.000	0.000	0.000
184	H	188	HIS	0	-0.055	-0.029	22.834	0.007	0.007	0.000	0.000	0.000	0.000
185	H	189	LYS	1	0.844	0.898	25.598	-0.318	-0.318	0.000	0.000	0.000	0.000
186	H	190	SER	0	-0.014	-0.021	29.245	0.001	0.001	0.000	0.000	0.000	0.000
187	H	191	THR	0	0.059	0.011	29.771	-0.001	-0.001	0.000	0.000	0.000	0.000
188	H	192	ILE	0	-0.018	-0.001	31.324	0.002	0.002	0.000	0.000	0.000	0.000
189	H	193	GLN	0	0.002	0.008	34.786	-0.012	-0.012	0.000	0.000	0.000	0.000
190	H	194	ARG	1	0.873	0.928	29.269	-0.335	-0.335	0.000	0.000	0.000	0.000
191	H	195	LEU	0	0.043	0.027	31.296	0.018	0.018	0.000	0.000	0.000	0.000
192	H	196	ALA	0	0.005	0.007	28.421	0.010	0.010	0.000	0.000	0.000	0.000
193	H	197	ASP	-1	-0.716	-0.840	26.440	0.439	0.439	0.000	0.000	0.000	0.000
194	H	198	GLY	0	0.013	0.009	26.644	0.017	0.017	0.000	0.000	0.000	0.000
195	H	199	LEU	0	-0.033	-0.009	24.430	0.002	0.002	0.000	0.000	0.000	0.000
196	H	200	PHE	0	0.052	0.011	18.446	0.013	0.013	0.000	0.000	0.000	0.000
197	H	201	VAL	0	0.026	0.007	22.511	0.032	0.032	0.000	0.000	0.000	0.000
198	H	202	ASN	0	-0.037	-0.033	23.630	0.005	0.005	0.000	0.000	0.000	0.000
199	H	203	VAL	0	-0.009	0.009	19.891	-0.012	-0.012	0.000	0.000	0.000	0.000
200	H	204	ALA	0	0.036	0.018	19.246	0.027	0.027	0.000	0.000	0.000	0.000
201	H	205	LYS	1	0.937	0.965	19.735	-0.339	-0.339	0.000	0.000	0.000	0.000
202	H	206	GLU	-1	-0.920	-0.949	21.615	0.315	0.315	0.000	0.000	0.000	0.000
203	H	207	LEU	0	0.018	0.008	15.942	-0.008	-0.008	0.000	0.000	0.000	0.000
204	H	208	SER	0	0.001	0.001	17.144	0.020	0.020	0.000	0.000	0.000	0.000
205	H	209	LYS	1	0.817	0.909	18.358	-0.342	-0.342	0.000	0.000	0.000	0.000
206	H	210	GLU	-1	-0.885	-0.913	15.708	0.501	0.501	0.000	0.000	0.000	0.000
207	H	211	TYR	0	-0.083	-0.066	10.580	0.050	0.050	0.000	0.000	0.000	0.000
208	H	212	PRO	0	0.021	0.012	14.975	0.004	0.004	0.000	0.000	0.000	0.000
209	H	213	ASP	-1	-0.826	-0.871	11.523	0.716	0.716	0.000	0.000	0.000	0.000
210	H	214	LEU	0	-0.033	-0.002	10.909	0.028	0.028	0.000	0.000	0.000	0.000
211	H	215	THR	0	-0.029	-0.008	15.380	-0.069	-0.069	0.000	0.000	0.000	0.000
212	H	216	LEU	0	-0.018	-0.002	18.015	0.046	0.046	0.000	0.000	0.000	0.000
213	H	217	GLU	-1	-0.817	-0.867	19.515	0.309	0.309	0.000	0.000	0.000	0.000
214	H	218	THR	0	-0.039	-0.026	21.359	0.043	0.043	0.000	0.000	0.000	0.000
215	H	219	GLU	-1	-0.764	-0.843	23.939	0.304	0.304	0.000	0.000	0.000	0.000
216	H	220	LEU	0	-0.025	-0.011	25.778	0.024	0.024	0.000	0.000	0.000	0.000
217	H	221	ILE	0	0.050	0.006	25.377	-0.008	-0.008	0.000	0.000	0.000	0.000
218	H	222	ASP	-1	-0.825	-0.897	27.141	0.276	0.276	0.000	0.000	0.000	0.000
219	H	223	ASN	0	0.021	0.003	28.956	-0.021	-0.021	0.000	0.000	0.000	0.000
220	H	224	SER	0	-0.005	-0.020	23.992	-0.001	-0.001	0.000	0.000	0.000	0.000
221	H	225	VAL	0	-0.011	-0.003	25.802	-0.003	-0.003	0.000	0.000	0.000	0.000
222	H	226	LEU	0	-0.017	-0.001	27.228	-0.017	-0.017	0.000	0.000	0.000	0.000
223	H	227	LYS	1	0.878	0.937	26.564	-0.288	-0.288	0.000	0.000	0.000	0.000
224	H	228	VAL	0	0.015	0.012	22.385	-0.016	-0.016	0.000	0.000	0.000	0.000
225	H	229	VAL	0	-0.005	-0.006	25.063	-0.013	-0.013	0.000	0.000	0.000	0.000
226	H	230	THR	0	-0.073	-0.042	27.711	-0.021	-0.021	0.000	0.000	0.000	0.000
227	H	231	ASN	0	-0.009	-0.003	26.385	-0.022	-0.022	0.000	0.000	0.000	0.000
228	H	232	PRO	0	0.059	0.033	22.601	0.012	0.012	0.000	0.000	0.000	0.000
229	H	233	SER	0	0.021	0.002	21.579	0.025	0.025	0.000	0.000	0.000	0.000
230	H	234	ALA	0	-0.039	-0.010	21.351	0.007	0.007	0.000	0.000	0.000	0.000
231	H	235	TYR	0	-0.024	-0.058	19.232	0.008	0.008	0.000	0.000	0.000	0.000
232	H	236	THR	0	-0.076	-0.023	16.834	0.056	0.056	0.000	0.000	0.000	0.000
233	H	237	ASP	-1	-0.859	-0.909	15.838	0.296	0.296	0.000	0.000	0.000	0.000
234	H	238	ALA	0	-0.023	-0.020	15.856	0.042	0.042	0.000	0.000	0.000	0.000
235	H	239	VAL	0	0.012	0.009	10.909	0.026	0.026	0.000	0.000	0.000	0.000
236	H	240	SER	0	0.002	0.006	14.147	-0.033	-0.033	0.000	0.000	0.000	0.000
237	H	241	VAL	0	0.037	0.016	14.313	0.148	0.148	0.000	0.000	0.000	0.000
238	H	242	CYS	0	-0.080	-0.033	16.702	-0.120	-0.120	0.000	0.000	0.000	0.000
239	H	243	PRO	0	0.023	0.012	18.711	0.076	0.076	0.000	0.000	0.000	0.000
240	H	244	ASN	0	0.041	0.007	20.276	-0.069	-0.069	0.000	0.000	0.000	0.000
241	H	245	LEU	0	-0.046	-0.016	21.380	-0.015	-0.015	0.000	0.000	0.000	0.000
242	H	246	TYR	0	0.001	-0.029	23.413	-0.040	-0.040	0.000	0.000	0.000	0.000
243	H	247	GLY	0	0.046	0.011	20.121	0.002	0.002	0.000	0.000	0.000	0.000
244	H	248	ASP	-1	-0.787	-0.863	20.596	0.609	0.609	0.000	0.000	0.000	0.000
245	H	249	ILE	0	0.019	0.004	22.354	-0.010	-0.010	0.000	0.000	0.000	0.000
246	H	250	LEU	0	0.009	0.003	21.298	-0.024	-0.024	0.000	0.000	0.000	0.000
247	H	251	SER	0	-0.018	-0.009	18.246	0.001	0.001	0.000	0.000	0.000	0.000
248	H	252	ASP	-1	-0.780	-0.893	19.777	0.460	0.460	0.000	0.000	0.000	0.000
249	H	253	LEU	0	-0.025	0.001	22.684	-0.040	-0.040	0.000	0.000	0.000	0.000
250	H	254	ASN	0	0.018	-0.002	18.174	-0.074	-0.074	0.000	0.000	0.000	0.000
251	H	255	SER	0	0.026	0.009	18.988	-0.016	-0.016	0.000	0.000	0.000	0.000
252	H	256	GLY	0	-0.020	0.001	21.087	-0.039	-0.039	0.000	0.000	0.000	0.000
253	H	257	LEU	0	-0.030	-0.010	22.714	-0.031	-0.031	0.000	0.000	0.000	0.000
254	H	258	SER	0	0.011	-0.006	19.862	-0.013	-0.013	0.000	0.000	0.000	0.000
255	H	259	ALA	0	-0.043	-0.028	21.841	-0.035	-0.035	0.000	0.000	0.000	0.000
256	H	260	GLY	0	0.007	0.024	23.730	-0.021	-0.021	0.000	0.000	0.000	0.000
257	H	261	SER	0	-0.036	-0.028	24.505	-0.003	-0.003	0.000	0.000	0.000	0.000
258	H	262	LEU	0	0.006	0.000	21.002	0.004	0.004	0.000	0.000	0.000	0.000
259	H	263	GLY	0	0.012	0.006	21.168	0.024	0.024	0.000	0.000	0.000	0.000
260	H	264	LEU	0	-0.002	-0.005	19.732	-0.011	-0.011	0.000	0.000	0.000	0.000
261	H	265	THR	0	-0.023	-0.009	16.706	-0.028	-0.028	0.000	0.000	0.000	0.000
262	H	266	PRO	0	0.007	0.020	12.157	0.019	0.019	0.000	0.000	0.000	0.000
263	H	267	SER	0	-0.056	-0.042	12.683	0.045	0.045	0.000	0.000	0.000	0.000
264	H	268	ALA	0	0.024	0.015	8.118	-0.002	-0.002	0.000	0.000	0.000	0.000
265	H	269	ASN	0	-0.003	0.010	10.180	-0.008	-0.008	0.000	0.000	0.000	0.000
266	H	270	ILE	0	0.051	0.026	6.052	-0.149	-0.149	0.000	0.000	0.000	0.000
267	H	271	GLY	0	0.045	0.011	9.109	-0.473	-0.473	0.000	0.000	0.000	0.000
268	H	272	HIS	0	-0.056	-0.024	9.636	0.386	0.386	0.000	0.000	0.000	0.000
269	H	273	LYS	1	0.949	0.982	9.818	-0.579	-0.579	0.000	0.000	0.000	0.000
270	H	274	ILE	0	0.008	0.020	9.759	0.076	0.076	0.000	0.000	0.000	0.000
271	H	275	SER	0	-0.003	-0.004	7.773	0.780	0.780	0.000	0.000	0.000	0.000
272	H	276	ILE	0	-0.042	-0.009	9.712	-0.271	-0.271	0.000	0.000	0.000	0.000
273	H	277	PHE	0	0.021	0.011	5.863	-0.003	-0.003	0.000	0.000	0.000	0.000
274	H	278	GLU	-1	-0.808	-0.902	11.856	0.596	0.596	0.000	0.000	0.000	0.000
275	H	279	ALA	0	0.016	0.033	14.990	0.062	0.062	0.000	0.000	0.000	0.000
276	H	280	VAL	0	-0.017	-0.019	17.005	0.024	0.024	0.000	0.000	0.000	0.000
277	H	281	HIS	0	-0.025	0.006	19.562	-0.027	-0.027	0.000	0.000	0.000	0.000
278	H	282	GLY	0	0.025	0.002	22.899	0.018	0.018	0.000	0.000	0.000	0.000
279	H	283	SER	0	-0.017	-0.038	25.563	0.000	0.000	0.000	0.000	0.000	0.000
280	H	284	ALA	0	-0.001	0.003	27.360	-0.017	-0.017	0.000	0.000	0.000	0.000
281	H	285	PRO	0	0.083	0.017	30.100	-0.012	-0.012	0.000	0.000	0.000	0.000
282	H	286	ASP	-1	-0.917	-0.946	32.621	0.128	0.128	0.000	0.000	0.000	0.000
283	H	287	ILE	0	-0.054	-0.026	30.630	-0.013	-0.013	0.000	0.000	0.000	0.000
284	H	288	ALA	0	0.004	0.011	31.544	-0.005	-0.005	0.000	0.000	0.000	0.000
285	H	289	GLY	0	-0.037	-0.008	32.076	-0.007	-0.007	0.000	0.000	0.000	0.000
286	H	290	GLN	0	-0.051	-0.043	33.990	-0.016	-0.016	0.000	0.000	0.000	0.000
287	H	291	ASP	-1	-0.728	-0.844	31.184	-0.001	-0.001	0.000	0.000	0.000	0.000
288	H	292	LYS	1	0.929	0.950	31.179	-0.065	-0.065	0.000	0.000	0.000	0.000
289	H	293	ALA	0	-0.013	0.014	26.354	0.006	0.006	0.000	0.000	0.000	0.000
290	H	294	ASN	0	0.082	0.027	23.131	-0.032	-0.032	0.000	0.000	0.000	0.000
291	H	295	PRO	0	0.000	-0.002	21.033	0.031	0.031	0.000	0.000	0.000	0.000
292	H	296	THR	0	0.006	-0.013	18.575	-0.007	-0.007	0.000	0.000	0.000	0.000
293	H	297	ALA	0	0.030	0.023	17.177	-0.004	-0.004	0.000	0.000	0.000	0.000
294	H	298	LEU	0	0.013	0.000	15.829	0.049	0.049	0.000	0.000	0.000	0.000
295	H	299	LEU	0	0.000	-0.002	15.263	0.017	0.017	0.000	0.000	0.000	0.000
296	H	300	LEU	0	0.015	0.009	13.014	-0.071	-0.071	0.000	0.000	0.000	0.000
297	H	301	SER	0	-0.011	-0.018	11.121	0.018	0.018	0.000	0.000	0.000	0.000
298	H	302	SER	0	-0.013	-0.015	10.614	0.183	0.183	0.000	0.000	0.000	0.000
299	H	303	VAL	0	-0.025	0.012	8.542	-0.076	-0.076	0.000	0.000	0.000	0.000
300	H	304	MET	0	-0.043	-0.012	6.385	-0.532	-0.532	0.000	0.000	0.000	0.000
301	H	305	MET	0	0.017	0.031	5.675	0.736	0.736	0.000	0.000	0.000	0.000
302	H	306	LEU	0	0.006	-0.019	6.940	-0.009	-0.009	0.000	0.000	0.000	0.000
303	H	307	ASN	0	0.015	-0.012	3.401	-1.568	-1.246	0.005	-0.066	-0.261	0.000
304	H	308	HIS	0	-0.087	-0.029	2.505	-12.129	-9.189	5.481	-3.097	-5.324	0.013
305	H	309	MET	0	-0.045	-0.032	3.089	-2.914	-2.058	0.124	-0.031	-0.949	-0.006
306	H	310	GLY	0	0.005	0.011	4.542	-0.626	-0.555	-0.001	-0.010	-0.060	0.000
307	H	311	LEU	0	-0.051	-0.002	5.261	0.377	0.428	-0.001	0.000	-0.048	0.000
308	H	312	THR	0	0.059	0.005	5.356	0.234	0.234	0.000	0.000	0.000	0.000
309	H	313	ASN	0	-0.008	-0.004	7.691	0.384	0.384	0.000	0.000	0.000	0.000
310	H	314	HIS	0	0.026	0.011	11.303	0.083	0.083	0.000	0.000	0.000	0.000
311	H	315	ALA	0	-0.020	-0.004	8.279	0.290	0.290	0.000	0.000	0.000	0.000
312	H	316	ASP	-1	-0.858	-0.939	10.213	-1.381	-1.381	0.000	0.000	0.000	0.000
313	H	317	GLN	0	-0.044	-0.010	12.088	0.156	0.156	0.000	0.000	0.000	0.000
314	H	318	ILE	0	-0.038	-0.051	13.710	0.139	0.139	0.000	0.000	0.000	0.000
315	H	319	GLN	0	0.021	0.001	10.765	0.224	0.224	0.000	0.000	0.000	0.000
316	H	320	ASN	0	-0.045	-0.025	14.237	0.159	0.159	0.000	0.000	0.000	0.000
317	H	321	ALA	0	0.023	0.028	15.687	0.081	0.081	0.000	0.000	0.000	0.000
318	H	322	VAL	0	-0.017	0.012	16.805	0.048	0.048	0.000	0.000	0.000	0.000
319	H	323	LEU	0	0.048	0.013	16.237	0.031	0.031	0.000	0.000	0.000	0.000
320	H	324	SER	0	-0.043	-0.021	16.381	0.066	0.066	0.000	0.000	0.000	0.000
321	H	325	THR	0	-0.004	-0.001	19.158	0.035	0.035	0.000	0.000	0.000	0.000
322	H	326	ILE	0	-0.092	-0.050	22.147	0.020	0.020	0.000	0.000	0.000	0.000
323	H	327	ALA	0	-0.037	0.001	22.575	0.022	0.022	0.000	0.000	0.000	0.000
324	H	328	SER	0	-0.004	-0.001	24.329	0.030	0.030	0.000	0.000	0.000	0.000
325	H	329	GLY	0	0.040	0.022	26.709	-0.012	-0.012	0.000	0.000	0.000	0.000
326	H	330	PRO	0	-0.025	-0.031	29.940	0.001	0.001	0.000	0.000	0.000	0.000
327	H	331	GLU	-1	-0.852	-0.918	31.902	-0.052	-0.052	0.000	0.000	0.000	0.000
328	H	332	ASN	0	-0.071	-0.049	27.646	-0.011	-0.011	0.000	0.000	0.000	0.000
329	H	333	ARG	1	0.932	0.954	26.595	0.019	0.019	0.000	0.000	0.000	0.000
330	H	334	THR	0	0.034	0.003	26.974	0.000	0.000	0.000	0.000	0.000	0.000
331	H	335	GLY	0	0.020	0.017	29.199	0.002	0.002	0.000	0.000	0.000	0.000
332	H	336	ASP	-1	-0.833	-0.904	26.042	0.102	0.102	0.000	0.000	0.000	0.000
333	H	337	LEU	0	-0.077	-0.029	24.191	0.005	0.005	0.000	0.000	0.000	0.000
334	H	338	ALA	0	-0.018	-0.015	28.824	-0.013	-0.013	0.000	0.000	0.000	0.000
335	H	339	GLY	0	-0.004	0.008	30.911	-0.010	-0.010	0.000	0.000	0.000	0.000
336	H	340	THR	0	-0.039	-0.027	31.898	0.005	0.005	0.000	0.000	0.000	0.000
337	H	341	ALA	0	-0.091	-0.010	29.765	-0.002	-0.002	0.000	0.000	0.000	0.000
338	H	342	THR	0	-0.039	-0.030	31.225	0.013	0.013	0.000	0.000	0.000	0.000
339	H	343	THR	0	-0.005	0.002	26.504	-0.016	-0.016	0.000	0.000	0.000	0.000
340	H	344	SER	0	-0.073	-0.057	27.063	-0.018	-0.018	0.000	0.000	0.000	0.000
341	H	345	SER	0	0.042	0.019	28.658	-0.012	-0.012	0.000	0.000	0.000	0.000
342	H	346	PHE	0	0.013	0.017	21.704	-0.020	-0.020	0.000	0.000	0.000	0.000
343	H	347	THR	0	-0.060	-0.031	23.905	-0.026	-0.026	0.000	0.000	0.000	0.000
344	H	348	GLU	-1	-0.849	-0.933	24.206	-0.136	-0.136	0.000	0.000	0.000	0.000
345	H	349	ALA	0	0.016	0.020	26.814	-0.022	-0.022	0.000	0.000	0.000	0.000
346	H	350	VAL	0	-0.003	0.004	20.146	-0.019	-0.019	0.000	0.000	0.000	0.000
347	H	351	ILE	0	-0.026	-0.030	22.696	-0.034	-0.034	0.000	0.000	0.000	0.000
348	H	352	LYS	1	0.802	0.909	23.892	0.123	0.123	0.000	0.000	0.000	0.000
349	H	353	ARG	1	0.911	0.975	23.356	0.145	0.145	0.000	0.000	0.000	0.000
350	H	354	LEU	0	-0.040	0.003	18.490	-0.095	-0.095	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:5:GLN)