FMO DATABASE

FMODB ID: Z6L1N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5205150.252393
FMO2-HF: Nuclear repulsion	5075243.306044
FMO2-HF: Total energy	-129906.946349
FMO2-MP2: Total energy	-130290.869718

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.
-20.265	-12.686	7.906	-4.87	-10.618	-0.012

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 : 0.021 / q_NPA : 0.006

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	0.008	-0.010	3.904	-1.746	-0.502	-0.006	-0.524	-0.715	0.001
4	H	8	ILE	0	-0.075	-0.031	6.477	-0.031	-0.031	0.000	0.000	0.000	0.000
5	H	9	GLY	0	0.041	0.020	5.618	-0.273	-0.273	0.000	0.000	0.000	0.000
6	H	10	ARG	1	0.847	0.944	3.109	3.406	4.642	0.060	-0.362	-0.933	0.000
7	H	11	TYR	0	0.080	0.058	3.877	-0.218	0.012	-0.001	-0.024	-0.205	0.000
8	H	12	THR	0	-0.052	-0.030	5.872	-0.761	-0.761	0.000	0.000	0.000	0.000
9	H	13	GLY	0	0.012	0.002	7.581	0.051	0.051	0.000	0.000	0.000	0.000
10	H	14	LYS	1	0.876	0.930	9.126	0.718	0.718	0.000	0.000	0.000	0.000
11	H	15	PRO	0	0.051	0.024	12.466	0.114	0.114	0.000	0.000	0.000	0.000
12	H	16	ASN	0	-0.043	-0.031	14.566	0.093	0.093	0.000	0.000	0.000	0.000
13	H	17	PRO	0	-0.033	-0.028	18.155	-0.036	-0.036	0.000	0.000	0.000	0.000
14	H	18	SER	0	-0.002	0.015	20.476	0.008	0.008	0.000	0.000	0.000	0.000
15	H	19	THR	0	-0.051	-0.046	20.050	0.008	0.008	0.000	0.000	0.000	0.000
16	H	20	GLY	0	0.007	0.020	17.905	-0.026	-0.026	0.000	0.000	0.000	0.000
17	H	21	LYS	1	0.807	0.908	15.769	0.483	0.483	0.000	0.000	0.000	0.000
18	H	22	TYR	0	0.017	0.008	10.105	0.059	0.059	0.000	0.000	0.000	0.000
19	H	23	THR	0	-0.006	-0.001	13.796	0.008	0.008	0.000	0.000	0.000	0.000
20	H	24	VAL	0	-0.020	-0.009	12.368	0.035	0.035	0.000	0.000	0.000	0.000
21	H	25	SER	0	0.016	0.000	15.045	-0.005	-0.005	0.000	0.000	0.000	0.000
22	H	26	PHE	0	-0.022	-0.020	16.444	0.033	0.033	0.000	0.000	0.000	0.000
23	H	27	ILE	0	0.002	-0.001	17.745	0.062	0.062	0.000	0.000	0.000	0.000
24	H	28	GLU	-1	-0.772	-0.886	20.690	-0.025	-0.025	0.000	0.000	0.000	0.000
25	H	29	GLY	0	0.015	0.025	22.465	0.005	0.005	0.000	0.000	0.000	0.000
26	H	30	ASP	-1	-0.814	-0.890	24.149	0.145	0.145	0.000	0.000	0.000	0.000
27	H	31	GLY	0	0.013	0.006	26.837	0.008	0.008	0.000	0.000	0.000	0.000
28	H	32	ILE	0	0.025	-0.001	24.941	-0.019	-0.019	0.000	0.000	0.000	0.000
29	H	33	GLY	0	-0.016	0.009	23.541	-0.016	-0.016	0.000	0.000	0.000	0.000
30	H	34	PRO	0	0.029	0.015	23.661	-0.025	-0.025	0.000	0.000	0.000	0.000
31	H	35	GLU	-1	-0.855	-0.933	25.534	-0.024	-0.024	0.000	0.000	0.000	0.000
32	H	36	ILE	0	0.030	0.017	20.364	-0.030	-0.030	0.000	0.000	0.000	0.000
33	H	37	SER	0	-0.003	-0.012	20.719	-0.031	-0.031	0.000	0.000	0.000	0.000
34	H	38	LYS	1	0.905	0.954	21.725	0.047	0.047	0.000	0.000	0.000	0.000
35	H	39	SER	0	-0.005	-0.004	22.064	-0.048	-0.048	0.000	0.000	0.000	0.000
36	H	40	VAL	0	0.016	0.011	16.563	-0.045	-0.045	0.000	0.000	0.000	0.000
37	H	41	LYS	1	0.787	0.882	19.092	0.035	0.035	0.000	0.000	0.000	0.000
38	H	42	LYS	1	0.849	0.924	21.036	0.151	0.151	0.000	0.000	0.000	0.000
39	H	43	ILE	0	0.033	0.016	17.998	-0.028	-0.028	0.000	0.000	0.000	0.000
40	H	44	PHE	0	0.034	0.000	12.747	-0.073	-0.073	0.000	0.000	0.000	0.000
41	H	45	SER	0	-0.017	-0.009	18.147	-0.055	-0.055	0.000	0.000	0.000	0.000
42	H	46	ALA	0	-0.037	-0.011	21.238	-0.016	-0.016	0.000	0.000	0.000	0.000
43	H	47	ALA	0	-0.008	-0.005	16.842	-0.007	-0.007	0.000	0.000	0.000	0.000
44	H	48	ASN	0	-0.072	-0.032	17.999	-0.058	-0.058	0.000	0.000	0.000	0.000
45	H	49	VAL	0	0.036	0.032	14.127	-0.076	-0.076	0.000	0.000	0.000	0.000
46	H	50	PRO	0	0.010	-0.001	13.310	0.136	0.136	0.000	0.000	0.000	0.000
47	H	51	ILE	0	-0.005	0.005	11.734	-0.042	-0.042	0.000	0.000	0.000	0.000
48	H	52	GLU	-1	-0.802	-0.877	15.510	-0.356	-0.356	0.000	0.000	0.000	0.000
49	H	53	TRP	0	0.031	0.008	15.661	0.011	0.011	0.000	0.000	0.000	0.000
50	H	54	GLU	-1	-0.728	-0.817	19.184	-0.048	-0.048	0.000	0.000	0.000	0.000
51	H	55	SER	0	0.006	-0.001	20.569	0.039	0.039	0.000	0.000	0.000	0.000
52	H	56	CYS	0	-0.036	-0.007	20.818	0.009	0.009	0.000	0.000	0.000	0.000
53	H	57	ASP	-1	-0.776	-0.868	23.124	0.148	0.148	0.000	0.000	0.000	0.000
54	H	58	VAL	0	-0.044	-0.043	21.216	0.020	0.020	0.000	0.000	0.000	0.000
55	H	59	SER	0	-0.016	-0.025	24.648	0.024	0.024	0.000	0.000	0.000	0.000
56	H	60	PRO	0	-0.079	-0.033	27.948	0.001	0.001	0.000	0.000	0.000	0.000
57	H	61	ILE	0	0.064	0.036	28.844	-0.020	-0.020	0.000	0.000	0.000	0.000
58	H	62	PHE	0	-0.021	-0.021	30.570	0.024	0.024	0.000	0.000	0.000	0.000
59	H	63	VAL	0	0.023	0.011	31.576	-0.017	-0.017	0.000	0.000	0.000	0.000
60	H	64	ASN	0	0.004	-0.007	33.771	0.003	0.003	0.000	0.000	0.000	0.000
61	H	65	GLY	0	0.017	0.019	35.622	0.002	0.002	0.000	0.000	0.000	0.000
62	H	66	LEU	0	-0.023	-0.001	28.484	0.016	0.016	0.000	0.000	0.000	0.000
63	H	67	THR	0	-0.017	0.009	27.705	-0.002	-0.002	0.000	0.000	0.000	0.000
64	H	68	THR	0	0.004	-0.016	26.918	0.037	0.037	0.000	0.000	0.000	0.000
65	H	69	ILE	0	0.013	0.011	21.831	-0.019	-0.019	0.000	0.000	0.000	0.000
66	H	70	PRO	0	0.044	0.016	25.139	-0.010	-0.010	0.000	0.000	0.000	0.000
67	H	71	ASP	-1	-0.813	-0.896	24.875	0.165	0.165	0.000	0.000	0.000	0.000
68	H	72	PRO	0	0.029	0.005	24.785	0.003	0.003	0.000	0.000	0.000	0.000
69	H	73	ALA	0	0.019	0.017	21.524	-0.014	-0.014	0.000	0.000	0.000	0.000
70	H	74	VAL	0	-0.011	0.002	20.499	0.033	0.033	0.000	0.000	0.000	0.000
71	H	75	GLN	0	-0.028	-0.022	20.252	0.016	0.016	0.000	0.000	0.000	0.000
72	H	76	SER	0	-0.042	-0.026	19.872	-0.018	-0.018	0.000	0.000	0.000	0.000
73	H	77	ILE	0	0.055	0.014	15.068	-0.028	-0.028	0.000	0.000	0.000	0.000
74	H	78	THR	0	-0.062	-0.057	15.413	0.081	0.081	0.000	0.000	0.000	0.000
75	H	79	LYS	1	0.782	0.875	16.345	0.059	0.059	0.000	0.000	0.000	0.000
76	H	80	ASN	0	0.007	-0.005	14.540	-0.134	-0.134	0.000	0.000	0.000	0.000
77	H	81	LEU	0	-0.061	-0.018	10.667	-0.088	-0.088	0.000	0.000	0.000	0.000
78	H	82	VAL	0	0.033	0.006	8.179	0.371	0.371	0.000	0.000	0.000	0.000
79	H	83	ALA	0	-0.030	-0.022	11.376	-0.205	-0.205	0.000	0.000	0.000	0.000
80	H	84	LEU	0	-0.019	-0.014	12.538	0.165	0.165	0.000	0.000	0.000	0.000
81	H	85	LYS	1	0.840	0.928	14.864	-0.538	-0.538	0.000	0.000	0.000	0.000
82	H	86	GLY	0	0.038	0.021	17.672	0.016	0.016	0.000	0.000	0.000	0.000
83	H	87	PRO	0	-0.035	-0.024	20.340	0.055	0.055	0.000	0.000	0.000	0.000
84	H	88	LEU	0	-0.034	-0.027	22.511	-0.020	-0.020	0.000	0.000	0.000	0.000
85	H	89	ALA	0	0.027	0.017	25.204	0.019	0.019	0.000	0.000	0.000	0.000
86	H	90	THR	0	-0.058	-0.036	27.597	0.020	0.020	0.000	0.000	0.000	0.000
87	H	91	PRO	0	-0.005	-0.004	28.776	-0.015	-0.015	0.000	0.000	0.000	0.000
88	H	92	ILE	0	0.043	0.016	31.650	0.011	0.011	0.000	0.000	0.000	0.000
89	H	93	GLY	0	0.018	0.022	32.009	-0.003	-0.003	0.000	0.000	0.000	0.000
90	H	94	LYS	1	0.900	0.940	32.648	-0.158	-0.158	0.000	0.000	0.000	0.000
91	H	95	GLY	0	0.021	0.005	34.774	-0.016	-0.016	0.000	0.000	0.000	0.000
92	H	96	HIS	0	0.023	0.030	27.821	-0.001	-0.001	0.000	0.000	0.000	0.000
93	H	97	ARG	1	0.867	0.924	27.102	-0.346	-0.346	0.000	0.000	0.000	0.000
94	H	98	SER	0	0.084	0.021	25.179	0.008	0.008	0.000	0.000	0.000	0.000
95	H	99	LEU	0	0.039	0.041	23.480	0.022	0.022	0.000	0.000	0.000	0.000
96	H	100	ASN	0	0.078	0.030	20.245	0.020	0.020	0.000	0.000	0.000	0.000
97	H	101	LEU	0	-0.037	0.003	19.878	0.079	0.079	0.000	0.000	0.000	0.000
98	H	102	THR	0	-0.021	-0.044	21.215	0.031	0.031	0.000	0.000	0.000	0.000
99	H	103	LEU	0	0.030	0.027	17.690	0.016	0.016	0.000	0.000	0.000	0.000
100	H	104	ARG	1	0.894	0.962	15.841	-0.775	-0.775	0.000	0.000	0.000	0.000
101	H	105	LYS	1	0.827	0.919	17.320	-0.524	-0.524	0.000	0.000	0.000	0.000
102	H	106	THR	0	-0.015	-0.013	19.608	-0.015	-0.015	0.000	0.000	0.000	0.000
103	H	107	PHE	0	-0.002	-0.003	15.182	-0.058	-0.058	0.000	0.000	0.000	0.000
104	H	108	GLY	0	0.010	0.016	14.851	0.111	0.111	0.000	0.000	0.000	0.000
105	H	109	LEU	0	-0.050	-0.024	11.712	0.122	0.122	0.000	0.000	0.000	0.000
106	H	110	PHE	0	0.033	-0.007	10.495	-0.128	-0.128	0.000	0.000	0.000	0.000
107	H	111	ALA	0	0.025	0.018	10.205	-0.122	-0.122	0.000	0.000	0.000	0.000
108	H	112	ASN	0	-0.035	-0.024	11.644	0.031	0.031	0.000	0.000	0.000	0.000
109	H	113	VAL	0	-0.022	-0.006	7.721	-0.007	-0.007	0.000	0.000	0.000	0.000
110	H	114	ARG	1	0.863	0.895	11.106	-0.854	-0.854	0.000	0.000	0.000	0.000
111	H	115	PRO	0	0.003	0.000	10.089	-0.025	-0.025	0.000	0.000	0.000	0.000
112	H	116	ALA	0	-0.022	-0.003	12.967	-0.055	-0.055	0.000	0.000	0.000	0.000
113	H	117	LYS	1	0.950	0.979	14.544	0.163	0.163	0.000	0.000	0.000	0.000
114	H	118	SER	0	0.034	0.015	17.436	-0.003	-0.003	0.000	0.000	0.000	0.000
115	H	119	ILE	0	-0.007	-0.009	18.325	-0.030	-0.030	0.000	0.000	0.000	0.000
116	H	120	GLU	-1	-0.886	-0.942	20.286	-0.055	-0.055	0.000	0.000	0.000	0.000
117	H	121	GLY	0	0.005	0.005	22.927	-0.021	-0.021	0.000	0.000	0.000	0.000
118	H	122	PHE	0	-0.071	-0.046	24.070	0.004	0.004	0.000	0.000	0.000	0.000
119	H	123	LYS	1	0.826	0.896	25.862	-0.041	-0.041	0.000	0.000	0.000	0.000
120	H	124	THR	0	0.014	0.025	24.538	0.002	0.002	0.000	0.000	0.000	0.000
121	H	125	THR	0	-0.020	-0.029	27.583	-0.010	-0.010	0.000	0.000	0.000	0.000
122	H	126	TYR	0	-0.022	0.002	25.570	0.006	0.006	0.000	0.000	0.000	0.000
123	H	127	GLU	-1	-0.847	-0.911	24.924	0.035	0.035	0.000	0.000	0.000	0.000
124	H	128	ASN	0	-0.027	-0.020	22.264	0.006	0.006	0.000	0.000	0.000	0.000
125	H	129	VAL	0	0.014	0.020	19.665	0.029	0.029	0.000	0.000	0.000	0.000
126	H	130	ASP	-1	-0.786	-0.889	14.285	0.198	0.198	0.000	0.000	0.000	0.000
127	H	131	LEU	0	-0.021	-0.002	16.086	0.047	0.047	0.000	0.000	0.000	0.000
128	H	132	VAL	0	0.046	0.013	10.341	0.036	0.036	0.000	0.000	0.000	0.000
129	H	133	LEU	0	-0.046	-0.006	13.433	-0.011	-0.011	0.000	0.000	0.000	0.000
130	H	134	ILE	0	-0.005	0.004	9.832	0.162	0.162	0.000	0.000	0.000	0.000
131	H	135	ARG	1	0.821	0.911	13.113	-1.069	-1.069	0.000	0.000	0.000	0.000
132	H	136	GLU	-1	-0.738	-0.837	14.602	1.162	1.162	0.000	0.000	0.000	0.000
133	H	137	ASN	0	-0.030	-0.019	14.411	-0.236	-0.236	0.000	0.000	0.000	0.000
134	H	138	THR	0	-0.064	-0.078	17.632	-0.070	-0.070	0.000	0.000	0.000	0.000
135	H	139	GLU	-1	-0.794	-0.890	19.688	0.592	0.592	0.000	0.000	0.000	0.000
136	H	140	GLY	0	0.003	0.005	22.776	0.009	0.009	0.000	0.000	0.000	0.000
137	H	141	GLU	-1	-0.848	-0.929	24.806	0.379	0.379	0.000	0.000	0.000	0.000
138	H	142	TYR	0	-0.073	-0.043	19.333	-0.002	-0.002	0.000	0.000	0.000	0.000
139	H	143	SER	0	-0.062	-0.034	24.373	0.012	0.012	0.000	0.000	0.000	0.000
140	H	144	GLY	0	-0.012	0.009	26.395	-0.017	-0.017	0.000	0.000	0.000	0.000
141	H	145	ILE	0	-0.040	-0.014	29.470	-0.008	-0.008	0.000	0.000	0.000	0.000
142	H	146	GLU	-1	-0.875	-0.914	33.036	0.286	0.286	0.000	0.000	0.000	0.000
143	H	147	HIS	0	-0.041	-0.025	36.040	-0.013	-0.013	0.000	0.000	0.000	0.000
144	H	148	ILE	0	0.014	0.001	39.775	0.003	0.003	0.000	0.000	0.000	0.000
145	H	149	VAL	0	-0.003	0.020	42.478	-0.005	-0.005	0.000	0.000	0.000	0.000
146	H	150	CYS	0	-0.008	-0.011	44.979	-0.009	-0.009	0.000	0.000	0.000	0.000
147	H	151	PRO	0	0.018	-0.014	47.273	0.005	0.005	0.000	0.000	0.000	0.000
148	H	152	GLY	0	0.021	0.029	47.691	-0.002	-0.002	0.000	0.000	0.000	0.000
149	H	153	VAL	0	-0.045	-0.023	43.609	0.003	0.003	0.000	0.000	0.000	0.000
150	H	154	VAL	0	0.033	0.017	38.626	-0.001	-0.001	0.000	0.000	0.000	0.000
151	H	155	GLN	0	-0.013	0.001	38.219	-0.003	-0.003	0.000	0.000	0.000	0.000
152	H	156	SER	0	-0.023	-0.045	33.534	0.001	0.001	0.000	0.000	0.000	0.000
153	H	157	ILE	0	-0.041	-0.012	32.833	-0.003	-0.003	0.000	0.000	0.000	0.000
154	H	158	LYS	1	0.869	0.909	28.766	-0.361	-0.361	0.000	0.000	0.000	0.000
155	H	159	LEU	0	-0.019	0.000	27.003	-0.019	-0.019	0.000	0.000	0.000	0.000
156	H	160	ILE	0	-0.029	-0.013	23.157	0.032	0.032	0.000	0.000	0.000	0.000
157	H	161	THR	0	-0.019	-0.041	22.623	-0.032	-0.032	0.000	0.000	0.000	0.000
158	H	162	ARG	1	0.858	0.921	22.426	-0.500	-0.500	0.000	0.000	0.000	0.000
159	H	163	ASP	-1	-0.849	-0.930	20.543	0.649	0.649	0.000	0.000	0.000	0.000
160	H	164	ALA	0	-0.034	-0.014	17.975	0.104	0.104	0.000	0.000	0.000	0.000
161	H	165	SER	0	0.026	-0.006	17.048	0.139	0.139	0.000	0.000	0.000	0.000
162	H	166	GLU	-1	-0.844	-0.917	17.112	0.820	0.820	0.000	0.000	0.000	0.000
163	H	167	ARG	1	0.846	0.952	13.562	-1.081	-1.081	0.000	0.000	0.000	0.000
164	H	168	VAL	0	0.006	-0.011	12.516	0.309	0.309	0.000	0.000	0.000	0.000
165	H	169	ILE	0	-0.008	0.000	12.563	0.233	0.233	0.000	0.000	0.000	0.000
166	H	170	ARG	1	0.807	0.871	11.954	-0.874	-0.874	0.000	0.000	0.000	0.000
167	H	171	TYR	0	-0.002	0.006	5.013	0.867	0.947	-0.001	-0.002	-0.077	0.000
168	H	172	ALA	0	-0.002	-0.008	8.505	0.597	0.597	0.000	0.000	0.000	0.000
169	H	173	PHE	0	0.021	0.016	10.192	0.019	0.019	0.000	0.000	0.000	0.000
170	H	174	GLU	-1	-0.797	-0.893	6.055	2.145	2.145	0.000	0.000	0.000	0.000
171	H	175	TYR	0	-0.012	-0.017	4.267	0.606	0.903	-0.001	-0.019	-0.278	0.000
172	H	176	ALA	0	0.034	0.013	6.439	-0.351	-0.351	0.000	0.000	0.000	0.000
173	H	177	ARG	1	0.831	0.885	6.734	-1.945	-1.945	0.000	0.000	0.000	0.000
174	H	178	ALA	0	-0.069	-0.037	2.951	-0.602	0.122	0.222	-0.332	-0.614	0.000
175	H	179	ILE	0	-0.062	-0.024	4.834	-2.228	-2.047	-0.001	-0.009	-0.171	0.000
176	H	180	GLY	0	-0.007	0.010	7.869	-0.326	-0.326	0.000	0.000	0.000	0.000
177	H	181	ARG	1	0.757	0.869	10.126	-0.764	-0.764	0.000	0.000	0.000	0.000
178	H	182	PRO	0	0.026	0.011	12.698	0.165	0.165	0.000	0.000	0.000	0.000
179	H	183	ARG	1	0.750	0.834	15.152	-0.470	-0.470	0.000	0.000	0.000	0.000
180	H	184	VAL	0	0.012	0.000	13.047	0.113	0.113	0.000	0.000	0.000	0.000
181	H	185	ILE	0	0.006	0.007	16.004	-0.096	-0.096	0.000	0.000	0.000	0.000
182	H	186	VAL	0	-0.007	-0.018	18.989	0.049	0.049	0.000	0.000	0.000	0.000
183	H	187	VAL	0	0.007	0.013	20.561	-0.088	-0.088	0.000	0.000	0.000	0.000
184	H	188	HIS	0	-0.038	-0.033	22.569	0.000	0.000	0.000	0.000	0.000	0.000
185	H	189	LYS	1	0.816	0.880	25.341	-0.372	-0.372	0.000	0.000	0.000	0.000
186	H	190	SER	0	0.011	-0.010	29.074	-0.003	-0.003	0.000	0.000	0.000	0.000
187	H	191	THR	0	0.049	0.005	29.139	-0.004	-0.004	0.000	0.000	0.000	0.000
188	H	192	ILE	0	-0.026	0.009	30.842	0.002	0.002	0.000	0.000	0.000	0.000
189	H	193	GLN	0	0.005	0.004	34.562	-0.013	-0.013	0.000	0.000	0.000	0.000
190	H	194	ARG	1	0.842	0.921	29.052	-0.393	-0.393	0.000	0.000	0.000	0.000
191	H	195	LEU	0	0.056	0.022	30.867	0.025	0.025	0.000	0.000	0.000	0.000
192	H	196	ALA	0	0.015	0.022	27.882	0.017	0.017	0.000	0.000	0.000	0.000
193	H	197	ASP	-1	-0.702	-0.826	25.972	0.518	0.518	0.000	0.000	0.000	0.000
194	H	198	GLY	0	0.025	0.014	26.044	0.028	0.028	0.000	0.000	0.000	0.000
195	H	199	LEU	0	-0.030	-0.003	23.909	0.008	0.008	0.000	0.000	0.000	0.000
196	H	200	PHE	0	0.052	0.015	17.836	0.017	0.017	0.000	0.000	0.000	0.000
197	H	201	VAL	0	0.031	0.005	21.995	0.049	0.049	0.000	0.000	0.000	0.000
198	H	202	ASN	0	-0.008	-0.012	23.486	0.006	0.006	0.000	0.000	0.000	0.000
199	H	203	VAL	0	0.002	0.007	19.731	-0.006	-0.006	0.000	0.000	0.000	0.000
200	H	204	ALA	0	0.028	0.018	19.026	0.043	0.043	0.000	0.000	0.000	0.000
201	H	205	LYS	1	0.888	0.936	19.768	-0.432	-0.432	0.000	0.000	0.000	0.000
202	H	206	GLU	-1	-0.869	-0.905	21.212	0.442	0.442	0.000	0.000	0.000	0.000
203	H	207	LEU	0	0.037	0.008	15.603	-0.008	-0.008	0.000	0.000	0.000	0.000
204	H	208	SER	0	-0.006	-0.003	17.195	0.031	0.031	0.000	0.000	0.000	0.000
205	H	209	LYS	1	0.805	0.909	18.734	-0.503	-0.503	0.000	0.000	0.000	0.000
206	H	210	GLU	-1	-0.848	-0.894	15.213	0.760	0.760	0.000	0.000	0.000	0.000
207	H	211	TYR	0	-0.095	-0.070	10.287	0.042	0.042	0.000	0.000	0.000	0.000
208	H	212	PRO	0	0.018	0.005	14.469	0.007	0.007	0.000	0.000	0.000	0.000
209	H	213	ASP	-1	-0.828	-0.872	11.249	1.072	1.072	0.000	0.000	0.000	0.000
210	H	214	LEU	0	-0.046	-0.009	10.801	0.045	0.045	0.000	0.000	0.000	0.000
211	H	215	THR	0	-0.012	-0.005	15.051	-0.084	-0.084	0.000	0.000	0.000	0.000
212	H	216	LEU	0	-0.025	-0.006	17.986	0.057	0.057	0.000	0.000	0.000	0.000
213	H	217	GLU	-1	-0.805	-0.867	19.338	0.422	0.422	0.000	0.000	0.000	0.000
214	H	218	THR	0	-0.044	-0.032	21.106	0.053	0.053	0.000	0.000	0.000	0.000
215	H	219	GLU	-1	-0.761	-0.835	23.777	0.375	0.375	0.000	0.000	0.000	0.000
216	H	220	LEU	0	-0.037	-0.006	25.677	0.025	0.025	0.000	0.000	0.000	0.000
217	H	221	ILE	0	0.072	0.011	25.186	-0.015	-0.015	0.000	0.000	0.000	0.000
218	H	222	ASP	-1	-0.803	-0.883	27.031	0.321	0.321	0.000	0.000	0.000	0.000
219	H	223	ASN	0	0.003	-0.007	29.058	-0.033	-0.033	0.000	0.000	0.000	0.000
220	H	224	SER	0	-0.014	-0.024	24.022	-0.002	-0.002	0.000	0.000	0.000	0.000
221	H	225	VAL	0	-0.018	-0.012	25.844	-0.006	-0.006	0.000	0.000	0.000	0.000
222	H	226	LEU	0	-0.003	0.011	27.202	-0.018	-0.018	0.000	0.000	0.000	0.000
223	H	227	LYS	1	0.901	0.951	26.616	-0.363	-0.363	0.000	0.000	0.000	0.000
224	H	228	VAL	0	0.003	0.009	22.302	-0.018	-0.018	0.000	0.000	0.000	0.000
225	H	229	VAL	0	-0.006	-0.012	24.988	-0.016	-0.016	0.000	0.000	0.000	0.000
226	H	230	THR	0	-0.087	-0.059	27.678	-0.025	-0.025	0.000	0.000	0.000	0.000
227	H	231	ASN	0	0.006	0.011	26.541	-0.026	-0.026	0.000	0.000	0.000	0.000
228	H	232	PRO	0	0.048	0.027	22.554	0.020	0.020	0.000	0.000	0.000	0.000
229	H	233	SER	0	0.000	-0.015	21.740	0.031	0.031	0.000	0.000	0.000	0.000
230	H	234	ALA	0	-0.022	0.003	21.677	0.010	0.010	0.000	0.000	0.000	0.000
231	H	235	TYR	0	-0.010	-0.032	19.034	0.018	0.018	0.000	0.000	0.000	0.000
232	H	236	THR	0	-0.053	-0.025	17.101	0.069	0.069	0.000	0.000	0.000	0.000
233	H	237	ASP	-1	-0.843	-0.898	15.986	0.412	0.412	0.000	0.000	0.000	0.000
234	H	238	ALA	0	-0.025	-0.016	15.729	0.068	0.068	0.000	0.000	0.000	0.000
235	H	239	VAL	0	0.008	0.017	10.924	0.034	0.034	0.000	0.000	0.000	0.000
236	H	240	SER	0	0.005	0.005	14.352	-0.037	-0.037	0.000	0.000	0.000	0.000
237	H	241	VAL	0	0.022	-0.001	14.448	0.172	0.172	0.000	0.000	0.000	0.000
238	H	242	CYS	0	-0.057	-0.015	16.688	-0.130	-0.130	0.000	0.000	0.000	0.000
239	H	243	PRO	0	0.023	0.011	18.512	0.084	0.084	0.000	0.000	0.000	0.000
240	H	244	ASN	0	0.038	0.004	19.998	-0.081	-0.081	0.000	0.000	0.000	0.000
241	H	245	LEU	0	-0.016	-0.004	21.060	-0.014	-0.014	0.000	0.000	0.000	0.000
242	H	246	TYR	0	-0.029	-0.044	22.752	-0.059	-0.059	0.000	0.000	0.000	0.000
243	H	247	GLY	0	0.051	0.011	19.610	-0.007	-0.007	0.000	0.000	0.000	0.000
244	H	248	ASP	-1	-0.783	-0.858	19.862	0.658	0.658	0.000	0.000	0.000	0.000
245	H	249	ILE	0	0.037	0.023	21.768	-0.014	-0.014	0.000	0.000	0.000	0.000
246	H	250	LEU	0	0.017	0.002	20.922	-0.028	-0.028	0.000	0.000	0.000	0.000
247	H	251	SER	0	-0.022	-0.016	17.978	0.004	0.004	0.000	0.000	0.000	0.000
248	H	252	ASP	-1	-0.774	-0.878	19.465	0.448	0.448	0.000	0.000	0.000	0.000
249	H	253	LEU	0	-0.017	0.002	22.346	-0.043	-0.043	0.000	0.000	0.000	0.000
250	H	254	ASN	0	0.023	-0.005	17.866	-0.078	-0.078	0.000	0.000	0.000	0.000
251	H	255	SER	0	0.002	-0.005	19.422	-0.030	-0.030	0.000	0.000	0.000	0.000
252	H	256	GLY	0	-0.038	-0.006	20.855	-0.046	-0.046	0.000	0.000	0.000	0.000
253	H	257	LEU	0	-0.033	-0.010	22.921	-0.034	-0.034	0.000	0.000	0.000	0.000
254	H	258	SER	0	0.013	0.003	20.027	-0.012	-0.012	0.000	0.000	0.000	0.000
255	H	259	ALA	0	-0.012	-0.011	21.661	-0.042	-0.042	0.000	0.000	0.000	0.000
256	H	260	GLY	0	-0.009	0.017	23.593	-0.019	-0.019	0.000	0.000	0.000	0.000
257	H	261	SER	0	-0.043	-0.034	24.600	0.003	0.003	0.000	0.000	0.000	0.000
258	H	262	LEU	0	0.027	0.005	20.428	-0.005	-0.005	0.000	0.000	0.000	0.000
259	H	263	GLY	0	-0.017	0.001	21.001	0.011	0.011	0.000	0.000	0.000	0.000
260	H	264	LEU	0	-0.005	-0.008	19.577	-0.031	-0.031	0.000	0.000	0.000	0.000
261	H	265	THR	0	-0.015	-0.006	16.609	-0.040	-0.040	0.000	0.000	0.000	0.000
262	H	266	PRO	0	0.011	0.016	12.058	0.014	0.014	0.000	0.000	0.000	0.000
263	H	267	SER	0	-0.076	-0.059	12.337	0.105	0.105	0.000	0.000	0.000	0.000
264	H	268	ALA	0	0.027	0.014	8.493	-0.072	-0.072	0.000	0.000	0.000	0.000
265	H	269	ASN	0	-0.008	-0.005	10.465	0.082	0.082	0.000	0.000	0.000	0.000
266	H	270	ILE	0	0.047	0.025	6.109	-0.196	-0.196	0.000	0.000	0.000	0.000
267	H	271	GLY	0	0.010	-0.001	9.160	-0.396	-0.396	0.000	0.000	0.000	0.000
268	H	272	HIS	0	-0.015	-0.017	9.627	0.361	0.361	0.000	0.000	0.000	0.000
269	H	273	LYS	1	0.881	0.966	9.601	-0.472	-0.472	0.000	0.000	0.000	0.000
270	H	274	ILE	0	0.004	0.013	10.586	-0.273	-0.273	0.000	0.000	0.000	0.000
271	H	275	SER	0	-0.043	-0.021	7.448	1.041	1.041	0.000	0.000	0.000	0.000
272	H	276	ILE	0	-0.022	-0.005	9.494	-0.422	-0.422	0.000	0.000	0.000	0.000
273	H	277	PHE	0	0.015	0.005	5.914	0.079	0.079	0.000	0.000	0.000	0.000
274	H	278	GLU	-1	-0.796	-0.892	11.775	0.539	0.539	0.000	0.000	0.000	0.000
275	H	279	ALA	0	0.024	0.042	14.817	0.047	0.047	0.000	0.000	0.000	0.000
276	H	280	VAL	0	-0.017	-0.013	17.002	0.020	0.020	0.000	0.000	0.000	0.000
277	H	281	HIS	0	-0.013	0.015	19.563	-0.019	-0.019	0.000	0.000	0.000	0.000
278	H	282	GLY	0	0.036	0.003	22.853	0.010	0.010	0.000	0.000	0.000	0.000
279	H	283	SER	0	-0.030	-0.055	25.584	-0.008	-0.008	0.000	0.000	0.000	0.000
280	H	284	ALA	0	0.021	0.027	27.223	-0.020	-0.020	0.000	0.000	0.000	0.000
281	H	285	PRO	0	0.049	0.004	29.975	-0.015	-0.015	0.000	0.000	0.000	0.000
282	H	286	ASP	-1	-0.893	-0.940	32.559	0.091	0.091	0.000	0.000	0.000	0.000
283	H	287	ILE	0	-0.045	-0.022	30.134	-0.011	-0.011	0.000	0.000	0.000	0.000
284	H	288	ALA	0	0.002	0.013	30.797	-0.012	-0.012	0.000	0.000	0.000	0.000
285	H	289	GLY	0	-0.019	-0.008	31.488	-0.002	-0.002	0.000	0.000	0.000	0.000
286	H	290	GLN	0	-0.062	-0.037	33.420	-0.015	-0.015	0.000	0.000	0.000	0.000
287	H	291	ASP	-1	-0.738	-0.810	30.768	-0.077	-0.077	0.000	0.000	0.000	0.000
288	H	292	LYS	1	0.938	0.962	30.613	-0.024	-0.024	0.000	0.000	0.000	0.000
289	H	293	ALA	0	0.007	0.022	25.844	0.008	0.008	0.000	0.000	0.000	0.000
290	H	294	ASN	0	0.047	0.033	23.015	-0.049	-0.049	0.000	0.000	0.000	0.000
291	H	295	PRO	0	-0.020	-0.013	20.928	0.024	0.024	0.000	0.000	0.000	0.000
292	H	296	THR	0	-0.008	-0.029	18.465	-0.021	-0.021	0.000	0.000	0.000	0.000
293	H	297	ALA	0	0.040	0.029	17.014	-0.029	-0.029	0.000	0.000	0.000	0.000
294	H	298	LEU	0	0.028	0.014	15.340	0.029	0.029	0.000	0.000	0.000	0.000
295	H	299	LEU	0	-0.002	0.018	14.623	-0.041	-0.041	0.000	0.000	0.000	0.000
296	H	300	LEU	0	0.035	0.021	12.792	-0.127	-0.127	0.000	0.000	0.000	0.000
297	H	301	SER	0	-0.006	-0.032	10.849	-0.067	-0.067	0.000	0.000	0.000	0.000
298	H	302	SER	0	-0.029	-0.036	10.069	0.073	0.073	0.000	0.000	0.000	0.000
299	H	303	VAL	0	-0.012	0.012	8.432	-0.248	-0.248	0.000	0.000	0.000	0.000
300	H	304	MET	0	-0.056	-0.018	6.122	-0.736	-0.736	0.000	0.000	0.000	0.000
301	H	305	MET	0	-0.003	0.023	5.267	-0.106	-0.106	0.000	0.000	0.000	0.000
302	H	306	LEU	0	-0.007	-0.014	6.931	-0.333	-0.333	0.000	0.000	0.000	0.000
303	H	307	ASN	0	0.048	0.018	3.352	-1.927	-1.525	0.009	-0.102	-0.310	0.000
304	H	308	HIS	0	-0.075	-0.030	2.325	-16.059	-13.836	7.094	-3.624	-5.693	0.000
305	H	309	MET	0	-0.042	-0.031	2.721	-4.083	-3.299	0.533	0.172	-1.490	-0.013
306	H	310	GLY	0	0.001	0.012	4.070	0.145	0.268	-0.001	-0.040	-0.082	0.000
307	H	311	LEU	0	-0.028	-0.007	4.982	1.140	1.195	-0.001	-0.004	-0.050	0.000
308	H	312	THR	0	0.031	-0.005	5.328	0.272	0.272	0.000	0.000	0.000	0.000
309	H	313	ASN	0	-0.018	-0.008	7.556	0.441	0.441	0.000	0.000	0.000	0.000
310	H	314	HIS	0	0.032	0.016	10.972	0.108	0.108	0.000	0.000	0.000	0.000
311	H	315	ALA	0	-0.020	-0.011	7.885	0.303	0.303	0.000	0.000	0.000	0.000
312	H	316	ASP	-1	-0.815	-0.923	9.861	-1.502	-1.502	0.000	0.000	0.000	0.000
313	H	317	GLN	0	-0.055	-0.016	11.895	0.176	0.176	0.000	0.000	0.000	0.000
314	H	318	ILE	0	-0.058	-0.039	13.263	0.188	0.188	0.000	0.000	0.000	0.000
315	H	319	GLN	0	-0.015	-0.017	10.075	0.285	0.285	0.000	0.000	0.000	0.000
316	H	320	ASN	0	-0.032	-0.008	13.958	0.192	0.192	0.000	0.000	0.000	0.000
317	H	321	ALA	0	0.030	0.027	16.002	0.088	0.088	0.000	0.000	0.000	0.000
318	H	322	VAL	0	-0.025	-0.009	16.682	0.050	0.050	0.000	0.000	0.000	0.000
319	H	323	LEU	0	0.033	0.005	15.893	0.052	0.052	0.000	0.000	0.000	0.000
320	H	324	SER	0	-0.034	-0.017	16.446	0.080	0.080	0.000	0.000	0.000	0.000
321	H	325	THR	0	-0.019	-0.008	19.274	0.047	0.047	0.000	0.000	0.000	0.000
322	H	326	ILE	0	-0.084	-0.047	22.448	0.028	0.028	0.000	0.000	0.000	0.000
323	H	327	ALA	0	0.016	0.018	22.436	0.028	0.028	0.000	0.000	0.000	0.000
324	H	328	SER	0	-0.013	0.003	24.336	0.038	0.038	0.000	0.000	0.000	0.000
325	H	329	GLY	0	0.044	0.028	26.981	-0.015	-0.015	0.000	0.000	0.000	0.000
326	H	330	PRO	0	-0.028	-0.036	29.754	-0.002	-0.002	0.000	0.000	0.000	0.000
327	H	331	GLU	-1	-0.821	-0.901	31.653	-0.103	-0.103	0.000	0.000	0.000	0.000
328	H	332	ASN	0	-0.056	-0.029	27.288	-0.021	-0.021	0.000	0.000	0.000	0.000
329	H	333	ARG	1	0.881	0.938	26.083	0.064	0.064	0.000	0.000	0.000	0.000
330	H	334	THR	0	0.018	-0.001	26.651	-0.007	-0.007	0.000	0.000	0.000	0.000
331	H	335	GLY	0	0.030	0.019	28.729	0.006	0.006	0.000	0.000	0.000	0.000
332	H	336	ASP	-1	-0.834	-0.910	26.023	0.045	0.045	0.000	0.000	0.000	0.000
333	H	337	LEU	0	-0.055	-0.019	24.032	0.009	0.009	0.000	0.000	0.000	0.000
334	H	338	ALA	0	-0.016	-0.015	28.507	-0.011	-0.011	0.000	0.000	0.000	0.000
335	H	339	GLY	0	0.013	0.009	30.912	-0.008	-0.008	0.000	0.000	0.000	0.000
336	H	340	THR	0	-0.037	-0.023	31.872	0.009	0.009	0.000	0.000	0.000	0.000
337	H	341	ALA	0	-0.073	-0.007	29.391	-0.003	-0.003	0.000	0.000	0.000	0.000
338	H	342	THR	0	-0.011	-0.019	30.978	0.017	0.017	0.000	0.000	0.000	0.000
339	H	343	THR	0	-0.006	-0.023	25.792	-0.028	-0.028	0.000	0.000	0.000	0.000
340	H	344	SER	0	-0.078	-0.094	26.910	-0.029	-0.029	0.000	0.000	0.000	0.000
341	H	345	SER	0	0.018	0.020	28.653	-0.016	-0.016	0.000	0.000	0.000	0.000
342	H	346	PHE	0	0.028	0.013	21.361	-0.023	-0.023	0.000	0.000	0.000	0.000
343	H	347	THR	0	-0.047	-0.040	23.727	-0.034	-0.034	0.000	0.000	0.000	0.000
344	H	348	GLU	-1	-0.829	-0.915	23.977	-0.227	-0.227	0.000	0.000	0.000	0.000
345	H	349	ALA	0	0.012	0.017	26.500	-0.016	-0.016	0.000	0.000	0.000	0.000
346	H	350	VAL	0	0.014	0.014	20.141	-0.016	-0.016	0.000	0.000	0.000	0.000
347	H	351	ILE	0	-0.001	0.001	22.990	-0.029	-0.029	0.000	0.000	0.000	0.000
348	H	352	LYS	1	0.817	0.896	24.068	0.199	0.199	0.000	0.000	0.000	0.000
349	H	353	ARG	1	0.850	0.936	23.560	0.225	0.225	0.000	0.000	0.000	0.000
350	H	354	LEU	0	-0.016	0.015	18.026	-0.091	-0.091	0.000	0.000	0.000	0.000

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