FMO DATABASE

FMODB ID: J3899

Calculation Name: 2HZS-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZS

Chain ID: H

ChEMBL ID:

UniProt ID: P32585

Base Structure: X-ray

Registration Date: 2023-06-21

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2661027.617839
FMO2-HF: Nuclear repulsion	2570393.6687
FMO2-HF: Total energy	-90633.949138
FMO2-MP2: Total energy	-90896.280776

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.
-36.631	-26.776	18.59	-12.088	-16.359	-0.056

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 : -0.066 / q_NPA : -0.042

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	GLN	0	0.040	0.022	2.654	-2.371	0.479	0.752	-1.513	-2.090	-0.012
4	H	5	LEU	0	-0.011	-0.008	4.943	0.376	0.435	-0.001	-0.007	-0.051	0.000
5	H	6	SER	0	-0.013	-0.019	8.202	0.075	0.075	0.000	0.000	0.000	0.000
6	H	7	LEU	0	-0.004	0.005	11.012	0.087	0.087	0.000	0.000	0.000	0.000
7	H	8	PHE	0	0.014	-0.008	12.048	-0.054	-0.054	0.000	0.000	0.000	0.000
8	H	9	GLY	0	0.084	0.040	17.045	0.043	0.043	0.000	0.000	0.000	0.000
9	H	10	SER	0	-0.069	-0.024	20.654	-0.018	-0.018	0.000	0.000	0.000	0.000
10	H	11	ILE	0	0.026	0.017	23.308	0.017	0.017	0.000	0.000	0.000	0.000
11	H	12	GLY	0	0.054	0.030	26.725	-0.011	-0.011	0.000	0.000	0.000	0.000
12	H	13	ASP	-1	-0.789	-0.904	28.348	-0.223	-0.223	0.000	0.000	0.000	0.000
13	H	14	ASP	-1	-0.933	-0.961	30.155	-0.152	-0.152	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.027	-0.010	30.179	0.008	0.008	0.000	0.000	0.000	0.000
15	H	16	TYR	0	-0.020	-0.010	25.165	-0.012	-0.012	0.000	0.000	0.000	0.000
16	H	17	ASP	-1	-0.843	-0.928	28.317	-0.168	-0.168	0.000	0.000	0.000	0.000
17	H	18	LEU	0	0.011	0.028	30.371	0.003	0.003	0.000	0.000	0.000	0.000
18	H	19	LEU	0	-0.023	0.020	23.514	0.001	0.001	0.000	0.000	0.000	0.000
19	H	20	ILE	0	0.070	0.023	24.849	-0.009	-0.009	0.000	0.000	0.000	0.000
20	H	21	SER	0	-0.032	-0.013	26.527	0.002	0.002	0.000	0.000	0.000	0.000
21	H	22	THR	0	-0.011	-0.009	25.813	0.009	0.009	0.000	0.000	0.000	0.000
22	H	23	LEU	0	0.009	-0.005	20.844	0.003	0.003	0.000	0.000	0.000	0.000
23	H	24	THR	0	-0.022	-0.016	23.452	-0.004	-0.004	0.000	0.000	0.000	0.000
24	H	25	THR	0	-0.090	-0.046	25.695	0.013	0.013	0.000	0.000	0.000	0.000
25	H	26	ILE	0	-0.058	-0.016	21.704	0.008	0.008	0.000	0.000	0.000	0.000
26	H	27	SER	0	-0.052	-0.042	20.844	0.006	0.006	0.000	0.000	0.000	0.000
27	H	28	GLY	0	-0.015	0.006	22.437	0.007	0.007	0.000	0.000	0.000	0.000
28	H	29	ASN	0	-0.086	-0.051	21.967	0.011	0.011	0.000	0.000	0.000	0.000
29	H	30	PRO	0	0.036	0.018	23.912	-0.008	-0.008	0.000	0.000	0.000	0.000
30	H	31	PRO	0	-0.012	0.001	22.327	-0.014	-0.014	0.000	0.000	0.000	0.000
31	H	32	LEU	0	-0.014	-0.009	18.549	0.013	0.013	0.000	0.000	0.000	0.000
32	H	33	LEU	0	-0.002	-0.003	20.199	-0.033	-0.033	0.000	0.000	0.000	0.000
33	H	34	TYR	0	-0.042	-0.019	15.180	0.011	0.011	0.000	0.000	0.000	0.000
34	H	35	ASN	0	-0.021	-0.039	18.560	-0.002	-0.002	0.000	0.000	0.000	0.000
35	H	36	SER	0	0.000	0.005	14.720	-0.047	-0.047	0.000	0.000	0.000	0.000
36	H	37	LEU	0	0.034	0.033	16.678	-0.006	-0.006	0.000	0.000	0.000	0.000
37	H	38	CYS	0	-0.049	-0.011	13.974	-0.118	-0.118	0.000	0.000	0.000	0.000
38	H	39	THR	0	0.048	0.023	16.064	0.046	0.046	0.000	0.000	0.000	0.000
39	H	40	VAL	0	-0.012	-0.002	15.560	-0.071	-0.071	0.000	0.000	0.000	0.000
40	H	41	TRP	0	0.000	-0.007	16.254	0.096	0.096	0.000	0.000	0.000	0.000
41	H	42	LYS	1	0.886	0.925	16.890	0.190	0.190	0.000	0.000	0.000	0.000
42	H	43	PRO	0	0.055	0.023	18.474	0.014	0.014	0.000	0.000	0.000	0.000
43	H	44	ASN	0	0.028	0.015	21.245	-0.005	-0.005	0.000	0.000	0.000	0.000
44	H	45	PRO	0	0.018	0.014	24.647	0.012	0.012	0.000	0.000	0.000	0.000
45	H	46	SER	0	-0.058	-0.032	27.102	0.012	0.012	0.000	0.000	0.000	0.000
46	H	47	TYR	0	-0.116	-0.063	25.606	0.008	0.008	0.000	0.000	0.000	0.000
47	H	48	ASP	-1	-0.864	-0.935	26.532	-0.082	-0.082	0.000	0.000	0.000	0.000
48	H	49	VAL	0	-0.075	-0.034	23.147	0.010	0.010	0.000	0.000	0.000	0.000
49	H	50	GLU	-1	-0.881	-0.930	25.256	-0.001	-0.001	0.000	0.000	0.000	0.000
50	H	51	ASN	0	0.012	0.015	21.303	-0.006	-0.006	0.000	0.000	0.000	0.000
51	H	52	VAL	0	-0.035	-0.022	21.404	0.018	0.018	0.000	0.000	0.000	0.000
52	H	53	ASN	0	0.024	0.010	19.250	0.023	0.023	0.000	0.000	0.000	0.000
53	H	54	SER	0	0.014	0.010	21.554	0.002	0.002	0.000	0.000	0.000	0.000
54	H	55	ARG	1	0.908	0.957	17.229	-0.307	-0.307	0.000	0.000	0.000	0.000
55	H	56	ASN	0	0.021	0.010	22.361	-0.014	-0.014	0.000	0.000	0.000	0.000
56	H	57	GLN	0	-0.048	-0.034	18.835	0.008	0.008	0.000	0.000	0.000	0.000
57	H	58	LEU	0	0.038	0.011	19.847	-0.006	-0.006	0.000	0.000	0.000	0.000
58	H	59	VAL	0	-0.041	-0.025	15.635	0.038	0.038	0.000	0.000	0.000	0.000
59	H	60	GLU	-1	-0.850	-0.901	15.922	-0.136	-0.136	0.000	0.000	0.000	0.000
60	H	61	PRO	0	0.015	0.026	16.112	-0.021	-0.021	0.000	0.000	0.000	0.000
61	H	62	ASN	0	0.036	0.013	11.239	-0.035	-0.035	0.000	0.000	0.000	0.000
62	H	63	ARG	1	0.812	0.885	14.468	0.419	0.419	0.000	0.000	0.000	0.000
63	H	64	ILE	0	-0.023	-0.003	12.038	-0.080	-0.080	0.000	0.000	0.000	0.000
64	H	65	LYS	1	0.880	0.935	9.528	1.282	1.282	0.000	0.000	0.000	0.000
65	H	66	LEU	0	-0.004	0.001	11.403	-0.130	-0.130	0.000	0.000	0.000	0.000
66	H	67	SER	0	-0.084	-0.063	11.533	-0.012	-0.012	0.000	0.000	0.000	0.000
67	H	68	LYS	1	0.844	0.906	13.455	0.325	0.325	0.000	0.000	0.000	0.000
68	H	69	GLU	-1	-0.869	-0.928	15.352	-0.424	-0.424	0.000	0.000	0.000	0.000
69	H	70	VAL	0	-0.007	-0.001	17.576	0.023	0.023	0.000	0.000	0.000	0.000
70	H	71	PRO	0	0.009	0.020	21.319	0.003	0.003	0.000	0.000	0.000	0.000
71	H	72	PHE	0	0.074	0.009	22.158	0.009	0.009	0.000	0.000	0.000	0.000
72	H	73	SER	0	-0.030	-0.008	25.911	0.003	0.003	0.000	0.000	0.000	0.000
73	H	74	TYR	0	0.001	-0.004	26.526	0.012	0.012	0.000	0.000	0.000	0.000
74	H	75	LEU	0	-0.007	0.014	22.871	-0.003	-0.003	0.000	0.000	0.000	0.000
75	H	76	ILE	0	0.030	0.017	26.567	-0.004	-0.004	0.000	0.000	0.000	0.000
76	H	77	ASP	-1	-0.788	-0.891	29.411	-0.156	-0.156	0.000	0.000	0.000	0.000
77	H	78	GLU	-1	-0.847	-0.924	22.648	-0.291	-0.291	0.000	0.000	0.000	0.000
78	H	79	THR	0	-0.068	-0.035	25.548	-0.024	-0.024	0.000	0.000	0.000	0.000
79	H	80	MET	0	-0.052	-0.030	27.513	0.004	0.004	0.000	0.000	0.000	0.000
80	H	81	MET	0	-0.072	-0.033	31.301	0.008	0.008	0.000	0.000	0.000	0.000
81	H	82	ASP	-1	-0.844	-0.878	28.606	-0.191	-0.191	0.000	0.000	0.000	0.000
82	H	83	LYS	1	0.775	0.864	30.040	0.189	0.189	0.000	0.000	0.000	0.000
83	H	84	PRO	0	0.013	0.005	33.750	0.002	0.002	0.000	0.000	0.000	0.000
84	H	85	LEU	0	0.086	0.025	31.002	0.003	0.003	0.000	0.000	0.000	0.000
85	H	86	ASN	0	-0.057	-0.027	34.531	-0.006	-0.006	0.000	0.000	0.000	0.000
86	H	87	PHE	0	-0.053	-0.009	36.993	0.006	0.006	0.000	0.000	0.000	0.000
87	H	88	ARG	1	0.921	0.956	32.979	0.121	0.121	0.000	0.000	0.000	0.000
88	H	89	ILE	0	-0.037	-0.026	33.747	0.009	0.009	0.000	0.000	0.000	0.000
89	H	160	SER	0	0.007	0.010	23.251	0.009	0.009	0.000	0.000	0.000	0.000
90	H	161	CYS	0	-0.137	-0.067	20.763	-0.010	-0.010	0.000	0.000	0.000	0.000
91	H	162	SER	0	0.065	0.019	19.752	0.016	0.016	0.000	0.000	0.000	0.000
92	H	163	PRO	0	0.019	-0.002	16.169	-0.007	-0.007	0.000	0.000	0.000	0.000
93	H	164	TRP	0	-0.008	-0.005	14.417	-0.002	-0.002	0.000	0.000	0.000	0.000
94	H	165	SER	0	-0.047	-0.027	8.033	0.029	0.029	0.000	0.000	0.000	0.000
95	H	166	LEU	0	0.009	0.000	9.876	0.091	0.091	0.000	0.000	0.000	0.000
96	H	167	GLN	0	-0.014	-0.024	5.309	0.150	0.150	0.000	0.000	0.000	0.000
97	H	168	ILE	0	0.031	0.012	6.942	0.338	0.338	0.000	0.000	0.000	0.000
98	H	169	SER	0	-0.024	0.000	6.629	-0.558	-0.558	0.000	0.000	0.000	0.000
99	H	170	ASP	-1	-0.869	-0.925	6.891	-0.017	-0.017	0.000	0.000	0.000	0.000
100	H	171	ILE	0	-0.028	-0.012	9.190	-0.171	-0.171	0.000	0.000	0.000	0.000
101	H	172	PRO	0	-0.028	-0.015	10.515	0.041	0.041	0.000	0.000	0.000	0.000
102	H	173	ALA	0	0.015	0.013	11.301	0.161	0.161	0.000	0.000	0.000	0.000
103	H	174	ALA	0	-0.013	-0.016	12.895	-0.027	-0.027	0.000	0.000	0.000	0.000
104	H	175	GLY	0	0.027	0.007	16.592	0.039	0.039	0.000	0.000	0.000	0.000
105	H	176	ASN	0	-0.037	-0.017	19.191	-0.029	-0.029	0.000	0.000	0.000	0.000
106	H	177	ASN	0	-0.031	-0.032	21.208	0.016	0.016	0.000	0.000	0.000	0.000
107	H	178	ARG	1	0.902	0.974	14.323	0.383	0.383	0.000	0.000	0.000	0.000
108	H	179	SER	0	-0.035	-0.037	16.076	-0.014	-0.014	0.000	0.000	0.000	0.000
109	H	180	VAL	0	0.037	0.013	11.613	-0.035	-0.035	0.000	0.000	0.000	0.000
110	H	181	SER	0	0.003	-0.010	12.122	0.071	0.071	0.000	0.000	0.000	0.000
111	H	182	MET	0	0.026	0.032	7.877	-0.131	-0.131	0.000	0.000	0.000	0.000
112	H	183	GLN	0	-0.014	-0.015	7.088	0.211	0.211	0.000	0.000	0.000	0.000
113	H	184	THR	0	-0.024	-0.006	3.535	-1.237	-0.906	0.006	-0.123	-0.213	0.000
114	H	185	ILE	0	0.000	0.000	2.339	0.067	0.988	2.081	-0.970	-2.032	0.001
115	H	186	ALA	0	-0.018	-0.003	1.946	-9.413	-9.721	7.418	-3.870	-3.240	-0.050
116	H	187	GLU	-1	-0.815	-0.885	4.335	-2.710	-2.473	-0.001	-0.029	-0.208	0.000
117	H	188	THR	0	-0.050	-0.021	5.653	0.453	0.453	0.000	0.000	0.000	0.000
118	H	189	ILE	0	0.019	0.008	8.298	-0.112	-0.112	0.000	0.000	0.000	0.000
119	H	190	ILE	0	0.002	0.012	11.456	0.120	0.120	0.000	0.000	0.000	0.000
120	H	191	LEU	0	0.005	-0.003	14.869	-0.025	-0.025	0.000	0.000	0.000	0.000
121	H	192	SER	0	0.037	0.019	17.429	0.013	0.013	0.000	0.000	0.000	0.000
122	H	193	SER	0	-0.061	-0.042	20.544	-0.001	-0.001	0.000	0.000	0.000	0.000
123	H	194	ALA	0	0.037	0.009	23.181	0.007	0.007	0.000	0.000	0.000	0.000
124	H	195	GLY	0	0.025	0.010	26.699	-0.001	-0.001	0.000	0.000	0.000	0.000
125	H	196	LYS	1	0.936	0.952	29.502	0.051	0.051	0.000	0.000	0.000	0.000
126	H	197	ASN	0	0.001	-0.001	27.577	0.006	0.006	0.000	0.000	0.000	0.000
127	H	198	SER	0	0.042	0.040	25.279	-0.012	-0.012	0.000	0.000	0.000	0.000
128	H	199	SER	0	0.047	0.037	24.075	-0.022	-0.022	0.000	0.000	0.000	0.000
129	H	200	VAL	0	0.098	0.029	18.413	0.010	0.010	0.000	0.000	0.000	0.000
130	H	201	SER	0	0.036	0.024	20.695	-0.015	-0.015	0.000	0.000	0.000	0.000
131	H	202	SER	0	-0.046	-0.011	22.830	0.006	0.006	0.000	0.000	0.000	0.000
132	H	203	LEU	0	-0.017	-0.002	19.849	0.016	0.016	0.000	0.000	0.000	0.000
133	H	204	MET	0	0.009	0.018	15.805	0.009	0.009	0.000	0.000	0.000	0.000
134	H	205	ASN	0	-0.033	-0.031	20.048	0.017	0.017	0.000	0.000	0.000	0.000
135	H	206	GLY	0	-0.023	-0.002	23.333	0.016	0.016	0.000	0.000	0.000	0.000
136	H	207	LEU	0	-0.043	-0.025	16.192	0.019	0.019	0.000	0.000	0.000	0.000
137	H	208	GLY	0	0.007	0.019	20.240	0.002	0.002	0.000	0.000	0.000	0.000
138	H	209	TYR	0	-0.056	-0.045	15.999	0.012	0.012	0.000	0.000	0.000	0.000
139	H	210	VAL	0	-0.030	-0.021	20.907	0.014	0.014	0.000	0.000	0.000	0.000
140	H	211	PHE	0	0.012	0.017	21.072	-0.026	-0.026	0.000	0.000	0.000	0.000
141	H	212	GLU	-1	-0.817	-0.871	20.379	-0.291	-0.291	0.000	0.000	0.000	0.000
142	H	213	PHE	0	0.024	0.001	18.011	0.014	0.014	0.000	0.000	0.000	0.000
143	H	214	GLN	0	-0.002	-0.003	19.684	-0.046	-0.046	0.000	0.000	0.000	0.000
144	H	215	TYR	0	0.003	-0.007	13.815	0.013	0.013	0.000	0.000	0.000	0.000
145	H	216	LEU	0	0.030	0.030	18.644	-0.038	-0.038	0.000	0.000	0.000	0.000
146	H	217	THR	0	-0.040	-0.026	15.488	0.033	0.033	0.000	0.000	0.000	0.000
147	H	218	ILE	0	0.026	-0.003	18.905	0.001	0.001	0.000	0.000	0.000	0.000
148	H	219	GLY	0	0.031	0.015	20.021	0.005	0.005	0.000	0.000	0.000	0.000
149	H	220	VAL	0	-0.017	0.005	20.777	0.012	0.012	0.000	0.000	0.000	0.000
150	H	221	LYS	1	0.840	0.913	12.091	0.662	0.662	0.000	0.000	0.000	0.000
151	H	222	PHE	0	0.046	0.025	17.357	0.033	0.033	0.000	0.000	0.000	0.000
152	H	223	PHE	0	0.004	0.003	12.332	-0.047	-0.047	0.000	0.000	0.000	0.000
153	H	224	MET	0	0.015	0.002	15.243	0.042	0.042	0.000	0.000	0.000	0.000
154	H	225	LYS	1	0.976	0.978	15.490	0.097	0.097	0.000	0.000	0.000	0.000
155	H	226	HIS	0	0.021	0.002	13.947	-0.014	-0.014	0.000	0.000	0.000	0.000
156	H	227	GLY	0	0.018	0.022	10.793	0.012	0.012	0.000	0.000	0.000	0.000
157	H	228	LEU	0	-0.034	-0.009	10.531	-0.115	-0.115	0.000	0.000	0.000	0.000
158	H	229	ILE	0	-0.046	-0.014	9.511	0.047	0.047	0.000	0.000	0.000	0.000
159	H	230	LEU	0	0.029	0.006	12.955	-0.048	-0.048	0.000	0.000	0.000	0.000
160	H	231	GLU	-1	-0.817	-0.878	12.813	-0.807	-0.807	0.000	0.000	0.000	0.000
161	H	232	LEU	0	0.029	0.012	16.962	0.006	0.006	0.000	0.000	0.000	0.000
162	H	233	GLN	0	-0.031	-0.008	14.696	-0.001	-0.001	0.000	0.000	0.000	0.000
163	H	234	LYS	1	0.774	0.873	20.165	0.260	0.260	0.000	0.000	0.000	0.000
164	H	235	ILE	0	0.012	-0.011	17.541	-0.024	-0.024	0.000	0.000	0.000	0.000
165	H	236	TRP	0	-0.033	-0.023	21.455	0.029	0.029	0.000	0.000	0.000	0.000
166	H	237	GLN	0	-0.038	-0.019	22.555	-0.050	-0.050	0.000	0.000	0.000	0.000
167	H	238	ILE	0	-0.028	-0.024	23.006	0.020	0.020	0.000	0.000	0.000	0.000
168	H	239	GLU	-1	-0.878	-0.926	25.667	-0.232	-0.232	0.000	0.000	0.000	0.000
169	H	240	GLU	-1	-0.834	-0.912	28.513	-0.163	-0.163	0.000	0.000	0.000	0.000
170	H	241	ALA	0	-0.047	-0.020	31.981	0.008	0.008	0.000	0.000	0.000	0.000
171	H	242	GLY	0	0.012	0.014	31.601	0.008	0.008	0.000	0.000	0.000	0.000
172	H	243	ASN	0	-0.015	-0.015	27.089	-0.004	-0.004	0.000	0.000	0.000	0.000
173	H	244	SER	0	0.045	0.025	27.480	-0.003	-0.003	0.000	0.000	0.000	0.000
174	H	245	GLN	0	0.036	0.009	25.802	-0.022	-0.022	0.000	0.000	0.000	0.000
175	H	246	ILE	0	0.024	0.006	21.603	0.013	0.013	0.000	0.000	0.000	0.000
176	H	247	THR	0	-0.016	0.004	21.633	-0.007	-0.007	0.000	0.000	0.000	0.000
177	H	248	SER	0	-0.017	-0.008	24.646	0.012	0.012	0.000	0.000	0.000	0.000
178	H	249	GLY	0	0.012	0.016	28.492	0.004	0.004	0.000	0.000	0.000	0.000
179	H	250	GLY	0	0.030	0.011	27.003	0.012	0.012	0.000	0.000	0.000	0.000
180	H	251	PHE	0	-0.025	0.012	22.808	-0.012	-0.012	0.000	0.000	0.000	0.000
181	H	252	LEU	0	0.000	0.001	16.648	0.007	0.007	0.000	0.000	0.000	0.000
182	H	253	LEU	0	-0.007	-0.001	19.119	-0.015	-0.015	0.000	0.000	0.000	0.000
183	H	254	LYS	1	0.845	0.928	9.077	1.182	1.182	0.000	0.000	0.000	0.000
184	H	255	ALA	0	0.037	0.026	14.089	0.025	0.025	0.000	0.000	0.000	0.000
185	H	256	TYR	0	-0.069	-0.087	7.537	-0.119	-0.119	0.000	0.000	0.000	0.000
186	H	257	ILE	0	0.069	0.050	7.010	0.113	0.113	0.000	0.000	0.000	0.000
187	H	258	ASN	0	0.010	0.012	2.820	-1.577	-1.064	0.211	-0.159	-0.566	0.001
188	H	259	VAL	0	0.018	0.005	2.888	-0.030	0.774	0.102	-0.257	-0.649	0.000
189	H	260	SER	0	0.017	-0.002	2.617	-1.672	-0.230	2.457	-1.626	-2.272	-0.015
190	H	261	ARG	1	0.987	1.001	1.958	-17.171	-13.805	5.346	-4.000	-4.712	0.019
191	H	262	GLY	0	-0.008	0.024	3.123	-0.938	-1.298	0.219	0.466	-0.326	0.000
192	H	263	THR	0	-0.088	-0.069	5.670	-0.855	-0.855	0.000	0.000	0.000	0.000
193	H	264	ASP	-1	-0.848	-0.923	7.938	0.425	0.425	0.000	0.000	0.000	0.000
194	H	265	ILE	0	0.059	0.016	11.210	-0.042	-0.042	0.000	0.000	0.000	0.000
195	H	266	ASP	-1	-0.823	-0.905	13.223	0.154	0.154	0.000	0.000	0.000	0.000
196	H	267	ARG	1	0.890	0.947	8.512	-0.720	-0.720	0.000	0.000	0.000	0.000
197	H	268	ILE	0	0.009	0.023	7.623	-0.165	-0.165	0.000	0.000	0.000	0.000
198	H	269	ASN	0	0.035	0.012	11.002	-0.138	-0.138	0.000	0.000	0.000	0.000
199	H	270	TYR	0	-0.030	-0.007	13.258	-0.055	-0.055	0.000	0.000	0.000	0.000
200	H	271	THR	0	-0.015	-0.032	8.322	-0.071	-0.071	0.000	0.000	0.000	0.000
201	H	272	GLU	-1	-0.865	-0.917	11.613	-0.244	-0.244	0.000	0.000	0.000	0.000
202	H	273	THR	0	-0.022	-0.018	13.774	-0.015	-0.015	0.000	0.000	0.000	0.000
203	H	274	VAL	0	-0.025	-0.004	13.570	-0.004	-0.004	0.000	0.000	0.000	0.000
204	H	275	LEU	0	-0.001	-0.003	11.106	-0.008	-0.008	0.000	0.000	0.000	0.000
205	H	276	MET	0	0.009	0.005	15.069	0.001	0.001	0.000	0.000	0.000	0.000
206	H	277	ASN	0	-0.065	-0.035	18.338	0.021	0.021	0.000	0.000	0.000	0.000
207	H	278	LEU	0	0.046	0.033	16.645	0.003	0.003	0.000	0.000	0.000	0.000
208	H	279	LYS	1	0.864	0.921	18.998	0.233	0.233	0.000	0.000	0.000	0.000
209	H	280	LYS	1	0.814	0.892	20.665	0.133	0.133	0.000	0.000	0.000	0.000
210	H	281	GLU	-1	-0.926	-0.966	22.152	-0.154	-0.154	0.000	0.000	0.000	0.000
211	H	282	LEU	0	0.030	0.017	21.020	0.006	0.006	0.000	0.000	0.000	0.000
212	H	283	GLN	0	0.008	0.007	24.655	0.007	0.007	0.000	0.000	0.000	0.000
213	H	284	GLY	0	-0.041	-0.019	26.420	0.012	0.012	0.000	0.000	0.000	0.000
214	H	285	TYR	0	-0.035	-0.010	27.644	0.006	0.006	0.000	0.000	0.000	0.000
215	H	286	ILE	0	0.005	-0.007	23.160	-0.004	-0.004	0.000	0.000	0.000	0.000
216	H	287	GLU	-1	-0.941	-0.944	23.515	-0.225	-0.225	0.000	0.000	0.000	0.000
217	H	288	LEU	0	0.048	0.027	17.517	-0.023	-0.023	0.000	0.000	0.000	0.000
218	H	289	SER	0	-0.023	-0.042	19.325	0.020	0.020	0.000	0.000	0.000	0.000
219	H	290	VAL	0	-0.012	-0.001	15.427	-0.062	-0.062	0.000	0.000	0.000	0.000
220	H	291	PRO	0	0.009	0.017	14.699	0.042	0.042	0.000	0.000	0.000	0.000
221	H	292	ASP	-1	-0.833	-0.920	16.736	-0.292	-0.292	0.000	0.000	0.000	0.000
222	H	293	ARG	1	0.893	0.934	15.060	0.224	0.224	0.000	0.000	0.000	0.000
223	H	294	GLN	0	0.019	-0.004	15.461	-0.041	-0.041	0.000	0.000	0.000	0.000
224	H	295	SER	0	-0.032	-0.008	17.651	0.010	0.010	0.000	0.000	0.000	0.000
225	H	296	MET	0	-0.064	-0.026	10.681	-0.008	-0.008	0.000	0.000	0.000	0.000
226	H	297	ASP	-1	-0.766	-0.855	12.620	-0.475	-0.475	0.000	0.000	0.000	0.000
227	H	298	SER	0	-0.007	-0.012	12.392	0.001	0.001	0.000	0.000	0.000	0.000
228	H	299	ARG	1	0.764	0.838	14.532	0.273	0.273	0.000	0.000	0.000	0.000
229	H	300	VAL	0	-0.030	-0.017	16.538	0.000	0.000	0.000	0.000	0.000	0.000
230	H	301	ALA	0	0.006	0.010	19.944	0.024	0.024	0.000	0.000	0.000	0.000

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