FMO DATABASE

FMODB ID: 2JR8R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5191056.712502
FMO2-HF: Nuclear repulsion	5061153.61647
FMO2-HF: Total energy	-129903.096033
FMO2-MP2: Total energy	-130287.238754

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.
-16.091	-7.656	5.809	-4.619	-9.623	0.016

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 : 0.032 / q_NPA : -0.005

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	-0.016	-0.023	3.594	-2.218	-0.838	0.001	-0.596	-0.786	0.001
4	H	8	ILE	0	-0.060	-0.011	6.277	0.382	0.382	0.000	0.000	0.000	0.000
5	H	9	GLY	0	0.043	0.027	5.781	-0.277	-0.277	0.000	0.000	0.000	0.000
6	H	10	ARG	1	0.873	0.962	2.971	5.079	5.784	0.069	-0.156	-0.617	0.000
7	H	11	TYR	0	0.044	0.047	4.135	0.193	0.427	-0.001	-0.015	-0.218	0.000
8	H	12	THR	0	-0.059	-0.032	5.894	-0.983	-0.983	0.000	0.000	0.000	0.000
9	H	13	GLY	0	0.033	0.008	8.815	0.158	0.158	0.000	0.000	0.000	0.000
10	H	14	LYS	1	0.907	0.966	9.669	0.414	0.414	0.000	0.000	0.000	0.000
11	H	15	PRO	0	0.034	0.019	12.988	0.133	0.133	0.000	0.000	0.000	0.000
12	H	16	ASN	0	-0.012	-0.020	14.862	0.027	0.027	0.000	0.000	0.000	0.000
13	H	17	PRO	0	-0.053	-0.033	18.367	-0.041	-0.041	0.000	0.000	0.000	0.000
14	H	18	SER	0	0.010	0.015	20.705	-0.021	-0.021	0.000	0.000	0.000	0.000
15	H	19	THR	0	-0.005	-0.007	20.680	-0.022	-0.022	0.000	0.000	0.000	0.000
16	H	20	GLY	0	0.043	0.036	18.466	-0.017	-0.017	0.000	0.000	0.000	0.000
17	H	21	LYS	1	0.883	0.940	16.588	0.078	0.078	0.000	0.000	0.000	0.000
18	H	22	TYR	0	0.034	0.012	10.946	-0.031	-0.031	0.000	0.000	0.000	0.000
19	H	23	THR	0	0.019	0.030	14.322	0.017	0.017	0.000	0.000	0.000	0.000
20	H	24	VAL	0	-0.001	0.000	12.338	0.080	0.080	0.000	0.000	0.000	0.000
21	H	25	SER	0	-0.001	0.003	14.991	-0.043	-0.043	0.000	0.000	0.000	0.000
22	H	26	PHE	0	0.002	-0.016	16.216	0.076	0.076	0.000	0.000	0.000	0.000
23	H	27	ILE	0	-0.010	0.002	18.095	0.070	0.070	0.000	0.000	0.000	0.000
24	H	28	GLU	-1	-0.889	-0.966	20.326	0.363	0.363	0.000	0.000	0.000	0.000
25	H	29	GLY	0	-0.006	0.019	22.470	0.009	0.009	0.000	0.000	0.000	0.000
26	H	30	ASP	-1	-0.850	-0.943	24.134	0.355	0.355	0.000	0.000	0.000	0.000
27	H	31	GLY	0	0.009	0.006	26.585	0.023	0.023	0.000	0.000	0.000	0.000
28	H	32	ILE	0	-0.007	-0.002	25.129	-0.019	-0.019	0.000	0.000	0.000	0.000
29	H	33	GLY	0	-0.004	-0.002	23.853	0.009	0.009	0.000	0.000	0.000	0.000
30	H	34	PRO	0	0.026	0.014	23.984	0.006	0.006	0.000	0.000	0.000	0.000
31	H	35	GLU	-1	-0.830	-0.932	25.431	0.225	0.225	0.000	0.000	0.000	0.000
32	H	36	ILE	0	-0.006	0.013	20.896	-0.019	-0.019	0.000	0.000	0.000	0.000
33	H	37	SER	0	0.029	0.001	20.796	0.034	0.034	0.000	0.000	0.000	0.000
34	H	38	LYS	1	0.909	0.953	21.715	-0.170	-0.170	0.000	0.000	0.000	0.000
35	H	39	SER	0	-0.008	-0.015	22.637	-0.039	-0.039	0.000	0.000	0.000	0.000
36	H	40	VAL	0	0.074	0.048	16.693	-0.037	-0.037	0.000	0.000	0.000	0.000
37	H	41	LYS	1	0.879	0.945	19.139	-0.326	-0.326	0.000	0.000	0.000	0.000
38	H	42	LYS	1	0.907	0.950	21.064	-0.148	-0.148	0.000	0.000	0.000	0.000
39	H	43	ILE	0	0.035	0.025	18.425	-0.042	-0.042	0.000	0.000	0.000	0.000
40	H	44	PHE	0	0.028	0.008	12.901	-0.058	-0.058	0.000	0.000	0.000	0.000
41	H	45	SER	0	-0.057	-0.027	18.555	-0.077	-0.077	0.000	0.000	0.000	0.000
42	H	46	ALA	0	0.006	0.009	21.737	-0.042	-0.042	0.000	0.000	0.000	0.000
43	H	47	ALA	0	-0.005	0.011	17.809	-0.024	-0.024	0.000	0.000	0.000	0.000
44	H	48	ASN	0	-0.057	-0.036	18.708	-0.051	-0.051	0.000	0.000	0.000	0.000
45	H	49	VAL	0	0.021	0.026	14.573	-0.099	-0.099	0.000	0.000	0.000	0.000
46	H	50	PRO	0	-0.008	-0.003	13.772	0.103	0.103	0.000	0.000	0.000	0.000
47	H	51	ILE	0	0.004	-0.004	12.143	0.004	0.004	0.000	0.000	0.000	0.000
48	H	52	GLU	-1	-0.952	-0.971	16.005	-0.026	-0.026	0.000	0.000	0.000	0.000
49	H	53	TRP	0	0.000	-0.016	15.084	0.032	0.032	0.000	0.000	0.000	0.000
50	H	54	GLU	-1	-0.822	-0.929	19.464	0.231	0.231	0.000	0.000	0.000	0.000
51	H	55	SER	0	-0.047	-0.012	21.276	0.033	0.033	0.000	0.000	0.000	0.000
52	H	56	CYS	0	-0.043	-0.008	20.290	-0.035	-0.035	0.000	0.000	0.000	0.000
53	H	57	ASP	-1	-0.836	-0.926	22.884	0.362	0.362	0.000	0.000	0.000	0.000
54	H	58	VAL	0	-0.003	-0.032	21.190	0.006	0.006	0.000	0.000	0.000	0.000
55	H	59	SER	0	-0.010	0.007	24.603	0.013	0.013	0.000	0.000	0.000	0.000
56	H	60	PRO	0	-0.038	-0.031	27.681	-0.006	-0.006	0.000	0.000	0.000	0.000
57	H	61	ILE	0	0.093	0.057	28.913	-0.029	-0.029	0.000	0.000	0.000	0.000
58	H	62	PHE	0	-0.042	-0.016	30.723	0.023	0.023	0.000	0.000	0.000	0.000
59	H	63	VAL	0	0.024	0.011	32.174	-0.020	-0.020	0.000	0.000	0.000	0.000
60	H	64	ASN	0	0.013	-0.001	33.772	-0.001	-0.001	0.000	0.000	0.000	0.000
61	H	65	GLY	0	-0.017	0.007	36.015	-0.001	-0.001	0.000	0.000	0.000	0.000
62	H	66	LEU	0	-0.017	-0.001	29.029	0.018	0.018	0.000	0.000	0.000	0.000
63	H	67	THR	0	-0.018	-0.007	27.910	-0.001	-0.001	0.000	0.000	0.000	0.000
64	H	68	THR	0	0.006	-0.014	27.398	0.029	0.029	0.000	0.000	0.000	0.000
65	H	69	ILE	0	-0.026	0.007	22.439	-0.009	-0.009	0.000	0.000	0.000	0.000
66	H	70	PRO	0	0.012	0.001	25.708	-0.018	-0.018	0.000	0.000	0.000	0.000
67	H	71	ASP	-1	-0.808	-0.910	25.364	0.312	0.312	0.000	0.000	0.000	0.000
68	H	72	PRO	0	-0.003	-0.004	25.336	0.007	0.007	0.000	0.000	0.000	0.000
69	H	73	ALA	0	0.040	0.017	21.915	0.003	0.003	0.000	0.000	0.000	0.000
70	H	74	VAL	0	-0.013	0.009	21.011	0.054	0.054	0.000	0.000	0.000	0.000
71	H	75	GLN	0	-0.006	-0.007	20.421	0.037	0.037	0.000	0.000	0.000	0.000
72	H	76	SER	0	-0.020	0.003	20.182	0.020	0.020	0.000	0.000	0.000	0.000
73	H	77	ILE	0	0.044	0.007	15.405	0.001	0.001	0.000	0.000	0.000	0.000
74	H	78	THR	0	-0.093	-0.060	15.615	0.105	0.105	0.000	0.000	0.000	0.000
75	H	79	LYS	1	0.884	0.953	16.277	-0.237	-0.237	0.000	0.000	0.000	0.000
76	H	80	ASN	0	-0.026	-0.035	14.492	-0.130	-0.130	0.000	0.000	0.000	0.000
77	H	81	LEU	0	-0.059	-0.016	10.679	0.006	0.006	0.000	0.000	0.000	0.000
78	H	82	VAL	0	0.049	0.021	8.583	0.402	0.402	0.000	0.000	0.000	0.000
79	H	83	ALA	0	-0.048	-0.027	11.572	-0.334	-0.334	0.000	0.000	0.000	0.000
80	H	84	LEU	0	0.002	-0.010	12.404	0.315	0.315	0.000	0.000	0.000	0.000
81	H	85	LYS	1	0.863	0.963	14.425	-1.036	-1.036	0.000	0.000	0.000	0.000
82	H	86	GLY	0	0.029	0.020	17.214	0.066	0.066	0.000	0.000	0.000	0.000
83	H	87	PRO	0	-0.019	-0.019	19.895	0.034	0.034	0.000	0.000	0.000	0.000
84	H	88	LEU	0	0.012	-0.017	22.144	-0.014	-0.014	0.000	0.000	0.000	0.000
85	H	89	ALA	0	-0.023	0.015	25.146	0.014	0.014	0.000	0.000	0.000	0.000
86	H	90	THR	0	-0.013	-0.017	27.984	0.027	0.027	0.000	0.000	0.000	0.000
87	H	91	PRO	0	0.006	0.024	29.082	-0.028	-0.028	0.000	0.000	0.000	0.000
88	H	92	ILE	0	0.014	-0.017	31.868	0.002	0.002	0.000	0.000	0.000	0.000
89	H	93	GLY	0	0.020	0.018	32.165	-0.010	-0.010	0.000	0.000	0.000	0.000
90	H	94	LYS	1	0.909	0.956	32.925	-0.227	-0.227	0.000	0.000	0.000	0.000
91	H	95	GLY	0	0.021	0.003	34.790	-0.020	-0.020	0.000	0.000	0.000	0.000
92	H	96	HIS	0	0.045	0.005	28.007	-0.004	-0.004	0.000	0.000	0.000	0.000
93	H	97	ARG	1	0.896	0.984	25.558	-0.468	-0.468	0.000	0.000	0.000	0.000
94	H	98	SER	0	0.044	-0.005	25.495	0.016	0.016	0.000	0.000	0.000	0.000
95	H	99	LEU	0	0.033	0.028	23.643	0.014	0.014	0.000	0.000	0.000	0.000
96	H	100	ASN	0	0.072	0.019	20.429	0.060	0.060	0.000	0.000	0.000	0.000
97	H	101	LEU	0	0.012	0.016	20.465	0.064	0.064	0.000	0.000	0.000	0.000
98	H	102	THR	0	-0.047	-0.048	22.115	0.007	0.007	0.000	0.000	0.000	0.000
99	H	103	LEU	0	0.026	0.023	18.510	-0.004	-0.004	0.000	0.000	0.000	0.000
100	H	104	ARG	1	0.922	0.970	16.678	-0.946	-0.946	0.000	0.000	0.000	0.000
101	H	105	LYS	1	0.942	0.970	18.191	-0.499	-0.499	0.000	0.000	0.000	0.000
102	H	106	THR	0	-0.013	0.001	20.414	-0.012	-0.012	0.000	0.000	0.000	0.000
103	H	107	PHE	0	-0.006	-0.005	15.594	-0.051	-0.051	0.000	0.000	0.000	0.000
104	H	108	GLY	0	0.002	0.014	15.345	0.094	0.094	0.000	0.000	0.000	0.000
105	H	109	LEU	0	-0.048	-0.029	12.303	0.088	0.088	0.000	0.000	0.000	0.000
106	H	110	PHE	0	-0.015	-0.014	10.146	-0.169	-0.169	0.000	0.000	0.000	0.000
107	H	111	ALA	0	0.019	0.008	10.667	-0.163	-0.163	0.000	0.000	0.000	0.000
108	H	112	ASN	0	-0.056	-0.025	11.655	0.166	0.166	0.000	0.000	0.000	0.000
109	H	113	VAL	0	-0.015	-0.017	7.670	-0.176	-0.176	0.000	0.000	0.000	0.000
110	H	114	ARG	1	0.908	0.937	10.812	-1.020	-1.020	0.000	0.000	0.000	0.000
111	H	115	PRO	0	-0.016	-0.007	10.458	-0.157	-0.157	0.000	0.000	0.000	0.000
112	H	116	ALA	0	-0.011	-0.005	13.193	-0.049	-0.049	0.000	0.000	0.000	0.000
113	H	117	LYS	1	0.957	0.984	13.177	-0.202	-0.202	0.000	0.000	0.000	0.000
114	H	118	SER	0	0.033	0.015	16.957	0.007	0.007	0.000	0.000	0.000	0.000
115	H	119	ILE	0	-0.034	-0.014	18.620	-0.008	-0.008	0.000	0.000	0.000	0.000
116	H	120	GLU	-1	-0.869	-0.946	20.079	0.057	0.057	0.000	0.000	0.000	0.000
117	H	121	GLY	0	-0.018	-0.001	22.304	-0.010	-0.010	0.000	0.000	0.000	0.000
118	H	122	PHE	0	-0.064	-0.036	24.297	-0.003	-0.003	0.000	0.000	0.000	0.000
119	H	123	LYS	1	0.957	0.984	25.916	-0.125	-0.125	0.000	0.000	0.000	0.000
120	H	124	THR	0	0.025	0.021	25.059	0.008	0.008	0.000	0.000	0.000	0.000
121	H	125	THR	0	-0.102	-0.060	27.852	-0.016	-0.016	0.000	0.000	0.000	0.000
122	H	126	TYR	0	0.029	0.028	25.583	-0.009	-0.009	0.000	0.000	0.000	0.000
123	H	127	GLU	-1	-0.911	-0.973	24.949	0.131	0.131	0.000	0.000	0.000	0.000
124	H	128	ASN	0	-0.023	-0.010	21.814	-0.003	-0.003	0.000	0.000	0.000	0.000
125	H	129	VAL	0	-0.002	0.011	19.332	0.009	0.009	0.000	0.000	0.000	0.000
126	H	130	ASP	-1	-0.862	-0.958	14.129	0.412	0.412	0.000	0.000	0.000	0.000
127	H	131	LEU	0	-0.007	0.005	16.029	0.016	0.016	0.000	0.000	0.000	0.000
128	H	132	VAL	0	0.036	0.011	10.427	0.131	0.131	0.000	0.000	0.000	0.000
129	H	133	LEU	0	-0.046	-0.015	13.531	-0.097	-0.097	0.000	0.000	0.000	0.000
130	H	134	ILE	0	0.005	0.004	10.313	0.210	0.210	0.000	0.000	0.000	0.000
131	H	135	ARG	1	0.877	0.975	13.386	-1.250	-1.250	0.000	0.000	0.000	0.000
132	H	136	GLU	-1	-0.766	-0.910	15.049	1.081	1.081	0.000	0.000	0.000	0.000
133	H	137	ASN	0	-0.003	-0.028	15.318	-0.166	-0.166	0.000	0.000	0.000	0.000
134	H	138	THR	0	-0.072	-0.011	18.043	-0.069	-0.069	0.000	0.000	0.000	0.000
135	H	139	GLU	-1	-0.835	-0.912	20.131	0.526	0.526	0.000	0.000	0.000	0.000
136	H	140	GLY	0	-0.017	-0.010	23.174	0.032	0.032	0.000	0.000	0.000	0.000
137	H	141	GLU	-1	-0.972	-1.000	25.277	0.474	0.474	0.000	0.000	0.000	0.000
138	H	142	TYR	0	-0.028	-0.002	20.172	0.025	0.025	0.000	0.000	0.000	0.000
139	H	143	SER	0	-0.064	-0.029	25.300	-0.008	-0.008	0.000	0.000	0.000	0.000
140	H	144	GLY	0	-0.021	-0.004	27.057	-0.029	-0.029	0.000	0.000	0.000	0.000
141	H	145	ILE	0	-0.017	-0.003	30.076	-0.005	-0.005	0.000	0.000	0.000	0.000
142	H	146	GLU	-1	-0.936	-0.972	33.682	0.300	0.300	0.000	0.000	0.000	0.000
143	H	147	HIS	0	-0.050	-0.033	36.515	-0.010	-0.010	0.000	0.000	0.000	0.000
144	H	148	ILE	0	0.026	0.010	40.192	0.001	0.001	0.000	0.000	0.000	0.000
145	H	149	VAL	0	-0.011	0.017	42.961	-0.005	-0.005	0.000	0.000	0.000	0.000
146	H	150	CYS	0	0.008	-0.014	45.399	-0.009	-0.009	0.000	0.000	0.000	0.000
147	H	151	PRO	0	0.004	-0.013	47.562	0.006	0.006	0.000	0.000	0.000	0.000
148	H	152	GLY	0	0.009	0.016	47.833	0.002	0.002	0.000	0.000	0.000	0.000
149	H	153	VAL	0	-0.043	-0.018	43.981	0.004	0.004	0.000	0.000	0.000	0.000
150	H	154	VAL	0	0.044	0.027	38.870	-0.002	-0.002	0.000	0.000	0.000	0.000
151	H	155	GLN	0	-0.007	0.010	38.764	0.000	0.000	0.000	0.000	0.000	0.000
152	H	156	SER	0	0.010	-0.008	34.002	0.005	0.005	0.000	0.000	0.000	0.000
153	H	157	ILE	0	-0.041	-0.016	33.478	-0.006	-0.006	0.000	0.000	0.000	0.000
154	H	158	LYS	1	0.968	0.972	29.103	-0.363	-0.363	0.000	0.000	0.000	0.000
155	H	159	LEU	0	0.025	0.011	27.542	-0.023	-0.023	0.000	0.000	0.000	0.000
156	H	160	ILE	0	-0.006	0.002	23.554	0.034	0.034	0.000	0.000	0.000	0.000
157	H	161	THR	0	-0.029	-0.028	23.354	-0.045	-0.045	0.000	0.000	0.000	0.000
158	H	162	ARG	1	1.006	0.990	22.779	-0.282	-0.282	0.000	0.000	0.000	0.000
159	H	163	ASP	-1	-0.873	-0.933	20.695	0.427	0.427	0.000	0.000	0.000	0.000
160	H	164	ALA	0	-0.070	-0.025	18.637	0.059	0.059	0.000	0.000	0.000	0.000
161	H	165	SER	0	0.023	-0.006	17.786	0.114	0.114	0.000	0.000	0.000	0.000
162	H	166	GLU	-1	-0.897	-0.951	17.231	0.480	0.480	0.000	0.000	0.000	0.000
163	H	167	ARG	1	0.903	0.943	13.688	-0.834	-0.834	0.000	0.000	0.000	0.000
164	H	168	VAL	0	0.028	0.031	12.648	0.241	0.241	0.000	0.000	0.000	0.000
165	H	169	ILE	0	-0.029	-0.007	13.331	0.141	0.141	0.000	0.000	0.000	0.000
166	H	170	ARG	1	0.894	0.942	11.922	-0.339	-0.339	0.000	0.000	0.000	0.000
167	H	171	TYR	0	0.000	0.001	5.194	0.928	0.952	-0.001	0.000	-0.023	0.000
168	H	172	ALA	0	0.001	-0.003	8.967	0.435	0.435	0.000	0.000	0.000	0.000
169	H	173	PHE	0	0.025	0.008	10.603	0.011	0.011	0.000	0.000	0.000	0.000
170	H	174	GLU	-1	-0.882	-0.962	6.424	0.020	0.020	0.000	0.000	0.000	0.000
171	H	175	TYR	0	-0.013	-0.003	5.094	0.304	0.495	-0.001	-0.005	-0.185	0.000
172	H	176	ALA	0	0.021	0.013	6.755	-0.246	-0.246	0.000	0.000	0.000	0.000
173	H	177	ARG	1	0.893	0.937	6.493	-0.568	-0.568	0.000	0.000	0.000	0.000
174	H	178	ALA	0	-0.076	-0.037	2.807	-0.572	0.105	0.228	-0.342	-0.563	-0.001
175	H	179	ILE	0	-0.058	-0.015	4.841	-1.950	-1.730	-0.001	-0.007	-0.212	0.000
176	H	180	GLY	0	-0.026	0.002	7.207	-0.168	-0.168	0.000	0.000	0.000	0.000
177	H	181	ARG	1	0.841	0.933	10.266	-0.594	-0.594	0.000	0.000	0.000	0.000
178	H	182	PRO	0	0.018	0.013	12.494	0.071	0.071	0.000	0.000	0.000	0.000
179	H	183	ARG	1	0.835	0.906	15.326	-0.301	-0.301	0.000	0.000	0.000	0.000
180	H	184	VAL	0	0.005	0.007	13.455	0.096	0.096	0.000	0.000	0.000	0.000
181	H	185	ILE	0	0.000	-0.002	15.994	-0.081	-0.081	0.000	0.000	0.000	0.000
182	H	186	VAL	0	0.001	0.000	18.876	0.080	0.080	0.000	0.000	0.000	0.000
183	H	187	VAL	0	0.012	0.012	20.587	-0.075	-0.075	0.000	0.000	0.000	0.000
184	H	188	HIS	0	-0.052	-0.026	22.861	0.005	0.005	0.000	0.000	0.000	0.000
185	H	189	LYS	1	0.914	0.970	25.681	-0.338	-0.338	0.000	0.000	0.000	0.000
186	H	190	SER	0	-0.004	-0.022	29.320	-0.006	-0.006	0.000	0.000	0.000	0.000
187	H	191	THR	0	0.044	0.016	29.711	-0.006	-0.006	0.000	0.000	0.000	0.000
188	H	192	ILE	0	0.013	0.010	31.463	0.000	0.000	0.000	0.000	0.000	0.000
189	H	193	GLN	0	0.000	0.002	34.948	-0.013	-0.013	0.000	0.000	0.000	0.000
190	H	194	ARG	1	0.893	0.943	30.060	-0.337	-0.337	0.000	0.000	0.000	0.000
191	H	195	LEU	0	0.052	0.030	31.517	0.016	0.016	0.000	0.000	0.000	0.000
192	H	196	ALA	0	0.002	0.004	28.573	0.005	0.005	0.000	0.000	0.000	0.000
193	H	197	ASP	-1	-0.762	-0.897	26.656	0.454	0.454	0.000	0.000	0.000	0.000
194	H	198	GLY	0	0.002	0.004	26.879	0.011	0.011	0.000	0.000	0.000	0.000
195	H	199	LEU	0	-0.030	-0.005	24.413	-0.007	-0.007	0.000	0.000	0.000	0.000
196	H	200	PHE	0	0.045	0.008	18.635	0.000	0.000	0.000	0.000	0.000	0.000
197	H	201	VAL	0	0.028	0.009	22.539	0.021	0.021	0.000	0.000	0.000	0.000
198	H	202	ASN	0	-0.036	-0.029	23.629	-0.008	-0.008	0.000	0.000	0.000	0.000
199	H	203	VAL	0	-0.014	0.007	19.919	-0.022	-0.022	0.000	0.000	0.000	0.000
200	H	204	ALA	0	0.034	0.016	19.249	0.007	0.007	0.000	0.000	0.000	0.000
201	H	205	LYS	1	0.936	0.961	19.726	-0.278	-0.278	0.000	0.000	0.000	0.000
202	H	206	GLU	-1	-0.979	-0.986	21.589	0.190	0.190	0.000	0.000	0.000	0.000
203	H	207	LEU	0	0.018	0.006	15.787	-0.021	-0.021	0.000	0.000	0.000	0.000
204	H	208	SER	0	-0.022	-0.003	17.126	-0.008	-0.008	0.000	0.000	0.000	0.000
205	H	209	LYS	1	0.928	0.970	18.329	-0.189	-0.189	0.000	0.000	0.000	0.000
206	H	210	GLU	-1	-0.909	-0.942	15.757	0.140	0.140	0.000	0.000	0.000	0.000
207	H	211	TYR	0	-0.066	-0.037	10.484	-0.002	-0.002	0.000	0.000	0.000	0.000
208	H	212	PRO	0	0.024	0.011	14.892	0.031	0.031	0.000	0.000	0.000	0.000
209	H	213	ASP	-1	-0.855	-0.912	11.564	0.207	0.207	0.000	0.000	0.000	0.000
210	H	214	LEU	0	-0.030	-0.005	10.887	0.039	0.039	0.000	0.000	0.000	0.000
211	H	215	THR	0	-0.029	-0.007	15.341	-0.048	-0.048	0.000	0.000	0.000	0.000
212	H	216	LEU	0	-0.030	-0.007	17.989	0.054	0.054	0.000	0.000	0.000	0.000
213	H	217	GLU	-1	-0.843	-0.892	19.493	0.255	0.255	0.000	0.000	0.000	0.000
214	H	218	THR	0	-0.051	-0.035	21.349	0.042	0.042	0.000	0.000	0.000	0.000
215	H	219	GLU	-1	-0.817	-0.920	23.932	0.318	0.318	0.000	0.000	0.000	0.000
216	H	220	LEU	0	-0.026	-0.016	25.792	0.028	0.028	0.000	0.000	0.000	0.000
217	H	221	ILE	0	0.029	-0.007	25.351	-0.004	-0.004	0.000	0.000	0.000	0.000
218	H	222	ASP	-1	-0.872	-0.936	27.090	0.303	0.303	0.000	0.000	0.000	0.000
219	H	223	ASN	0	0.007	-0.005	28.858	-0.016	-0.016	0.000	0.000	0.000	0.000
220	H	224	SER	0	0.024	0.015	24.067	0.004	0.004	0.000	0.000	0.000	0.000
221	H	225	VAL	0	0.014	0.009	25.826	0.004	0.004	0.000	0.000	0.000	0.000
222	H	226	LEU	0	-0.018	-0.005	27.299	-0.014	-0.014	0.000	0.000	0.000	0.000
223	H	227	LYS	1	0.884	0.958	26.426	-0.283	-0.283	0.000	0.000	0.000	0.000
224	H	228	VAL	0	0.021	0.016	22.420	-0.014	-0.014	0.000	0.000	0.000	0.000
225	H	229	VAL	0	-0.005	-0.005	25.035	-0.006	-0.006	0.000	0.000	0.000	0.000
226	H	230	THR	0	-0.074	-0.045	27.705	-0.022	-0.022	0.000	0.000	0.000	0.000
227	H	231	ASN	0	-0.012	-0.015	26.491	-0.022	-0.022	0.000	0.000	0.000	0.000
228	H	232	PRO	0	0.061	0.040	22.636	0.009	0.009	0.000	0.000	0.000	0.000
229	H	233	SER	0	0.029	0.002	21.404	0.028	0.028	0.000	0.000	0.000	0.000
230	H	234	ALA	0	-0.052	-0.017	21.124	0.000	0.000	0.000	0.000	0.000	0.000
231	H	235	TYR	0	-0.016	-0.034	19.070	-0.004	-0.004	0.000	0.000	0.000	0.000
232	H	236	THR	0	-0.068	-0.019	16.648	0.067	0.067	0.000	0.000	0.000	0.000
233	H	237	ASP	-1	-0.859	-0.926	15.567	0.272	0.272	0.000	0.000	0.000	0.000
234	H	238	ALA	0	-0.032	-0.028	15.788	0.006	0.006	0.000	0.000	0.000	0.000
235	H	239	VAL	0	0.013	0.014	10.778	0.073	0.073	0.000	0.000	0.000	0.000
236	H	240	SER	0	-0.024	-0.003	14.109	-0.108	-0.108	0.000	0.000	0.000	0.000
237	H	241	VAL	0	0.032	0.014	14.326	0.179	0.179	0.000	0.000	0.000	0.000
238	H	242	CYS	0	-0.058	-0.022	16.759	-0.128	-0.128	0.000	0.000	0.000	0.000
239	H	243	PRO	0	0.022	0.010	18.840	0.087	0.087	0.000	0.000	0.000	0.000
240	H	244	ASN	0	0.022	-0.007	20.197	-0.063	-0.063	0.000	0.000	0.000	0.000
241	H	245	LEU	0	-0.039	-0.016	21.514	-0.007	-0.007	0.000	0.000	0.000	0.000
242	H	246	TYR	0	0.005	-0.007	23.383	-0.039	-0.039	0.000	0.000	0.000	0.000
243	H	247	GLY	0	0.042	-0.014	20.130	0.012	0.012	0.000	0.000	0.000	0.000
244	H	248	ASP	-1	-0.858	-0.927	20.492	0.751	0.751	0.000	0.000	0.000	0.000
245	H	249	ILE	0	0.002	-0.007	22.261	-0.001	-0.001	0.000	0.000	0.000	0.000
246	H	250	LEU	0	0.006	0.003	21.143	-0.021	-0.021	0.000	0.000	0.000	0.000
247	H	251	SER	0	-0.022	-0.015	17.978	0.017	0.017	0.000	0.000	0.000	0.000
248	H	252	ASP	-1	-0.838	-0.931	19.623	0.652	0.652	0.000	0.000	0.000	0.000
249	H	253	LEU	0	-0.025	-0.001	22.563	-0.045	-0.045	0.000	0.000	0.000	0.000
250	H	254	ASN	0	0.022	0.000	18.253	-0.099	-0.099	0.000	0.000	0.000	0.000
251	H	255	SER	0	0.009	-0.001	19.464	-0.005	-0.005	0.000	0.000	0.000	0.000
252	H	256	GLY	0	-0.017	0.002	21.245	-0.042	-0.042	0.000	0.000	0.000	0.000
253	H	257	LEU	0	-0.037	-0.012	22.640	-0.041	-0.041	0.000	0.000	0.000	0.000
254	H	258	SER	0	-0.006	-0.008	19.872	-0.017	-0.017	0.000	0.000	0.000	0.000
255	H	259	ALA	0	-0.031	-0.013	21.862	-0.034	-0.034	0.000	0.000	0.000	0.000
256	H	260	GLY	0	-0.003	0.018	23.802	-0.033	-0.033	0.000	0.000	0.000	0.000
257	H	261	SER	0	-0.040	-0.033	24.660	-0.006	-0.006	0.000	0.000	0.000	0.000
258	H	262	LEU	0	0.024	0.011	21.255	0.019	0.019	0.000	0.000	0.000	0.000
259	H	263	GLY	0	0.003	0.003	21.163	0.051	0.051	0.000	0.000	0.000	0.000
260	H	264	LEU	0	0.004	-0.005	19.900	0.003	0.003	0.000	0.000	0.000	0.000
261	H	265	THR	0	-0.021	-0.007	16.498	-0.008	-0.008	0.000	0.000	0.000	0.000
262	H	266	PRO	0	-0.006	0.005	12.225	0.010	0.010	0.000	0.000	0.000	0.000
263	H	267	SER	0	-0.059	-0.029	12.375	0.009	0.009	0.000	0.000	0.000	0.000
264	H	268	ALA	0	0.041	0.023	7.951	0.077	0.077	0.000	0.000	0.000	0.000
265	H	269	ASN	0	-0.037	-0.012	10.003	-0.246	-0.246	0.000	0.000	0.000	0.000
266	H	270	ILE	0	0.063	0.031	6.389	-0.124	-0.124	0.000	0.000	0.000	0.000
267	H	271	GLY	0	0.037	0.007	9.359	-0.549	-0.549	0.000	0.000	0.000	0.000
268	H	272	HIS	0	-0.062	-0.031	9.632	0.268	0.268	0.000	0.000	0.000	0.000
269	H	273	LYS	1	0.937	0.985	9.915	-0.700	-0.700	0.000	0.000	0.000	0.000
270	H	274	ILE	0	0.019	0.018	9.871	0.114	0.114	0.000	0.000	0.000	0.000
271	H	275	SER	0	0.001	-0.005	7.994	0.722	0.722	0.000	0.000	0.000	0.000
272	H	276	ILE	0	-0.030	-0.004	9.890	-0.193	-0.193	0.000	0.000	0.000	0.000
273	H	277	PHE	0	0.001	0.000	5.890	0.021	0.021	0.000	0.000	0.000	0.000
274	H	278	GLU	-1	-0.853	-0.932	11.636	0.872	0.872	0.000	0.000	0.000	0.000
275	H	279	ALA	0	0.027	0.023	14.661	0.094	0.094	0.000	0.000	0.000	0.000
276	H	280	VAL	0	-0.010	-0.015	16.757	0.003	0.003	0.000	0.000	0.000	0.000
277	H	281	HIS	0	-0.014	0.011	19.255	-0.046	-0.046	0.000	0.000	0.000	0.000
278	H	282	GLY	0	0.020	-0.001	22.588	0.022	0.022	0.000	0.000	0.000	0.000
279	H	283	SER	0	0.004	-0.023	25.221	0.006	0.006	0.000	0.000	0.000	0.000
280	H	284	ALA	0	0.004	0.012	27.055	-0.017	-0.017	0.000	0.000	0.000	0.000
281	H	285	PRO	0	0.082	0.016	29.745	-0.011	-0.011	0.000	0.000	0.000	0.000
282	H	286	ASP	-1	-0.921	-0.953	32.287	0.243	0.243	0.000	0.000	0.000	0.000
283	H	287	ILE	0	-0.055	-0.023	30.391	-0.019	-0.019	0.000	0.000	0.000	0.000
284	H	288	ALA	0	-0.003	0.005	31.273	0.001	0.001	0.000	0.000	0.000	0.000
285	H	289	GLY	0	-0.052	-0.017	31.820	-0.017	-0.017	0.000	0.000	0.000	0.000
286	H	290	GLN	0	-0.062	-0.062	33.755	-0.018	-0.018	0.000	0.000	0.000	0.000
287	H	291	ASP	-1	-0.720	-0.858	31.228	0.146	0.146	0.000	0.000	0.000	0.000
288	H	292	LYS	1	0.932	0.962	31.312	-0.172	-0.172	0.000	0.000	0.000	0.000
289	H	293	ALA	0	0.004	0.015	26.268	0.010	0.010	0.000	0.000	0.000	0.000
290	H	294	ASN	0	0.089	0.055	23.358	-0.015	-0.015	0.000	0.000	0.000	0.000
291	H	295	PRO	0	0.005	-0.005	21.334	0.049	0.049	0.000	0.000	0.000	0.000
292	H	296	THR	0	-0.010	-0.035	18.487	0.037	0.037	0.000	0.000	0.000	0.000
293	H	297	ALA	0	0.027	0.025	17.343	0.045	0.045	0.000	0.000	0.000	0.000
294	H	298	LEU	0	0.016	-0.002	15.677	0.124	0.124	0.000	0.000	0.000	0.000
295	H	299	LEU	0	0.024	0.009	15.216	0.096	0.096	0.000	0.000	0.000	0.000
296	H	300	LEU	0	0.004	0.004	13.126	0.026	0.026	0.000	0.000	0.000	0.000
297	H	301	SER	0	0.003	-0.001	11.240	0.238	0.238	0.000	0.000	0.000	0.000
298	H	302	SER	0	-0.014	-0.024	10.395	0.334	0.334	0.000	0.000	0.000	0.000
299	H	303	VAL	0	-0.024	0.011	8.438	0.132	0.132	0.000	0.000	0.000	0.000
300	H	304	MET	0	-0.046	-0.012	6.607	-0.389	-0.389	0.000	0.000	0.000	0.000
301	H	305	MET	0	0.026	0.031	5.502	1.879	1.947	-0.001	0.001	-0.067	0.000
302	H	306	LEU	0	-0.001	-0.021	6.594	0.327	0.327	0.000	0.000	0.000	0.000
303	H	307	ASN	0	0.004	-0.014	3.267	-1.759	-1.474	0.006	-0.060	-0.231	0.000
304	H	308	HIS	0	-0.072	-0.020	2.258	-12.400	-7.740	5.393	-4.423	-5.630	0.021
305	H	309	MET	0	-0.057	-0.046	3.095	-4.849	-4.905	0.118	0.991	-1.052	-0.005
306	H	310	GLY	0	0.008	0.011	4.541	-1.154	-1.107	-0.001	-0.007	-0.039	0.000
307	H	311	LEU	0	-0.058	-0.005	5.465	0.057	0.057	0.000	0.000	0.000	0.000
308	H	312	THR	0	0.050	-0.004	6.098	0.280	0.280	0.000	0.000	0.000	0.000
309	H	313	ASN	0	0.007	0.009	7.989	0.421	0.421	0.000	0.000	0.000	0.000
310	H	314	HIS	0	0.028	0.010	11.672	0.092	0.092	0.000	0.000	0.000	0.000
311	H	315	ALA	0	-0.018	-0.003	8.169	0.305	0.305	0.000	0.000	0.000	0.000
312	H	316	ASP	-1	-0.847	-0.932	10.000	-1.331	-1.331	0.000	0.000	0.000	0.000
313	H	317	GLN	0	-0.050	-0.008	11.807	0.137	0.137	0.000	0.000	0.000	0.000
314	H	318	ILE	0	-0.040	-0.060	13.775	0.107	0.107	0.000	0.000	0.000	0.000
315	H	319	GLN	0	0.049	-0.011	10.559	0.049	0.049	0.000	0.000	0.000	0.000
316	H	320	ASN	0	-0.056	-0.041	13.999	0.128	0.128	0.000	0.000	0.000	0.000
317	H	321	ALA	0	0.030	0.034	15.420	0.057	0.057	0.000	0.000	0.000	0.000
318	H	322	VAL	0	-0.030	0.033	16.619	0.067	0.067	0.000	0.000	0.000	0.000
319	H	323	LEU	0	0.044	0.001	16.173	0.005	0.005	0.000	0.000	0.000	0.000
320	H	324	SER	0	-0.026	0.004	16.107	0.053	0.053	0.000	0.000	0.000	0.000
321	H	325	THR	0	-0.022	-0.004	19.035	0.005	0.005	0.000	0.000	0.000	0.000
322	H	326	ILE	0	-0.074	-0.026	21.964	0.003	0.003	0.000	0.000	0.000	0.000
323	H	327	ALA	0	-0.042	-0.008	22.542	0.010	0.010	0.000	0.000	0.000	0.000
324	H	328	SER	0	0.010	0.005	24.262	0.017	0.017	0.000	0.000	0.000	0.000
325	H	329	GLY	0	0.037	0.017	26.570	-0.016	-0.016	0.000	0.000	0.000	0.000
326	H	330	PRO	0	-0.020	-0.035	29.868	0.009	0.009	0.000	0.000	0.000	0.000
327	H	331	GLU	-1	-0.916	-0.957	31.941	0.051	0.051	0.000	0.000	0.000	0.000
328	H	332	ASN	0	-0.018	-0.002	27.558	0.000	0.000	0.000	0.000	0.000	0.000
329	H	333	ARG	1	0.908	0.945	26.647	-0.115	-0.115	0.000	0.000	0.000	0.000
330	H	334	THR	0	0.032	0.001	27.149	0.008	0.008	0.000	0.000	0.000	0.000
331	H	335	GLY	0	0.013	0.011	29.306	-0.002	-0.002	0.000	0.000	0.000	0.000
332	H	336	ASP	-1	-0.825	-0.908	26.466	0.274	0.274	0.000	0.000	0.000	0.000
333	H	337	LEU	0	-0.061	-0.021	24.412	0.001	0.001	0.000	0.000	0.000	0.000
334	H	338	ALA	0	-0.028	-0.016	28.901	-0.018	-0.018	0.000	0.000	0.000	0.000
335	H	339	GLY	0	-0.025	0.000	31.017	-0.015	-0.015	0.000	0.000	0.000	0.000
336	H	340	THR	0	-0.093	-0.042	31.943	-0.002	-0.002	0.000	0.000	0.000	0.000
337	H	341	ALA	0	-0.038	0.008	29.841	-0.004	-0.004	0.000	0.000	0.000	0.000
338	H	342	THR	0	-0.026	-0.004	31.285	0.013	0.013	0.000	0.000	0.000	0.000
339	H	343	THR	0	-0.049	-0.008	26.976	-0.002	-0.002	0.000	0.000	0.000	0.000
340	H	344	SER	0	-0.020	-0.036	27.216	-0.004	-0.004	0.000	0.000	0.000	0.000
341	H	345	SER	0	0.043	0.020	28.759	-0.006	-0.006	0.000	0.000	0.000	0.000
342	H	346	PHE	0	0.004	0.009	21.844	-0.020	-0.020	0.000	0.000	0.000	0.000
343	H	347	THR	0	-0.056	-0.035	23.999	-0.020	-0.020	0.000	0.000	0.000	0.000
344	H	348	GLU	-1	-0.894	-0.955	24.248	0.016	0.016	0.000	0.000	0.000	0.000
345	H	349	ALA	0	-0.003	0.007	26.781	-0.030	-0.030	0.000	0.000	0.000	0.000
346	H	350	VAL	0	0.020	0.002	20.275	-0.024	-0.024	0.000	0.000	0.000	0.000
347	H	351	ILE	0	-0.031	-0.031	22.613	-0.036	-0.036	0.000	0.000	0.000	0.000
348	H	352	LYS	1	0.865	0.946	23.848	0.011	0.011	0.000	0.000	0.000	0.000
349	H	353	ARG	1	0.881	0.960	23.009	0.009	0.009	0.000	0.000	0.000	0.000
350	H	354	LEU	0	0.002	0.015	18.490	-0.053	-0.053	0.000	0.000	0.000	0.000

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