FMO DATABASE

FMODB ID: 142LZ

Calculation Name: 2NN6-H-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: H

ChEMBL ID:

UniProt ID: Q9Y3B2

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	259
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3128186.770422
FMO2-HF: Nuclear repulsion	3026719.964137
FMO2-HF: Total energy	-101466.806285
FMO2-MP2: Total energy	-101760.174376

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:24:ACE )

Summations of interaction energy for fragment #1(H:24:ACE )

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.
0.388	2.082	0.107	-0.827	-0.973	-0.004

Interaction energy analysis for fragmet #1(H:24:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.000

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	26	LEU	0	0.007	0.012	3.845	1.162	1.839	-0.005	-0.296	-0.376	0.000
4	H	27	VAL	0	-0.023	-0.005	7.001	0.014	0.014	0.000	0.000	0.000	0.000
5	H	28	VAL	0	0.028	0.023	10.072	0.091	0.091	0.000	0.000	0.000	0.000
6	H	29	PRO	0	-0.027	-0.005	13.519	-0.004	-0.004	0.000	0.000	0.000	0.000
7	H	30	GLY	0	0.007	-0.023	15.145	0.016	0.016	0.000	0.000	0.000	0.000
8	H	31	ASP	-1	-0.912	-0.952	12.915	-0.405	-0.405	0.000	0.000	0.000	0.000
9	H	32	THR	0	0.002	-0.017	13.753	0.036	0.036	0.000	0.000	0.000	0.000
10	H	33	ILE	0	-0.049	-0.007	9.715	-0.098	-0.098	0.000	0.000	0.000	0.000
11	H	34	THR	0	-0.028	-0.023	10.537	0.005	0.005	0.000	0.000	0.000	0.000
12	H	35	THR	0	-0.044	-0.016	12.312	0.046	0.046	0.000	0.000	0.000	0.000
13	H	36	ASP	-1	-0.845	-0.923	14.896	-0.139	-0.139	0.000	0.000	0.000	0.000
14	H	37	THR	0	0.007	-0.008	17.126	0.012	0.012	0.000	0.000	0.000	0.000
15	H	38	GLY	0	-0.048	-0.024	18.261	0.007	0.007	0.000	0.000	0.000	0.000
16	H	39	PHE	0	-0.049	-0.020	12.010	0.026	0.026	0.000	0.000	0.000	0.000
17	H	40	MET	0	0.083	0.112	15.037	-0.017	-0.017	0.000	0.000	0.000	0.000
18	H	41	ARG	1	0.900	0.899	13.942	0.018	0.018	0.000	0.000	0.000	0.000
19	H	42	GLY	0	0.107	0.017	13.268	0.026	0.026	0.000	0.000	0.000	0.000
20	H	43	HIS	0	-0.004	0.015	14.182	-0.033	-0.033	0.000	0.000	0.000	0.000
21	H	44	GLY	0	0.051	-0.011	13.424	0.015	0.015	0.000	0.000	0.000	0.000
22	H	45	THR	0	-0.046	-0.028	11.076	-0.036	-0.036	0.000	0.000	0.000	0.000
23	H	46	TYR	0	-0.007	-0.019	14.121	0.032	0.032	0.000	0.000	0.000	0.000
24	H	47	MET	0	0.037	0.016	16.754	-0.026	-0.026	0.000	0.000	0.000	0.000
25	H	48	GLY	0	-0.027	-0.007	19.243	0.014	0.014	0.000	0.000	0.000	0.000
26	H	49	GLU	-1	-0.943	-0.968	21.564	-0.113	-0.113	0.000	0.000	0.000	0.000
27	H	50	GLU	-1	-0.962	-0.985	22.613	-0.086	-0.086	0.000	0.000	0.000	0.000
28	H	51	LYS	1	0.932	0.987	18.025	0.118	0.118	0.000	0.000	0.000	0.000
29	H	52	LEU	0	0.022	0.002	12.393	0.025	0.025	0.000	0.000	0.000	0.000
30	H	53	ILE	0	0.016	0.020	14.601	-0.040	-0.040	0.000	0.000	0.000	0.000
31	H	54	ALA	0	-0.041	0.006	11.664	0.027	0.027	0.000	0.000	0.000	0.000
32	H	55	SER	0	0.016	-0.005	13.650	0.004	0.004	0.000	0.000	0.000	0.000
33	H	56	VAL	0	-0.012	0.008	13.961	0.011	0.011	0.000	0.000	0.000	0.000
34	H	57	ALA	0	0.007	-0.019	13.650	-0.039	-0.039	0.000	0.000	0.000	0.000
35	H	58	GLY	0	-0.020	-0.050	11.252	0.051	0.051	0.000	0.000	0.000	0.000
36	H	59	SER	0	-0.113	-0.065	5.895	-0.090	-0.090	0.000	0.000	0.000	0.000
37	H	60	VAL	0	0.014	0.000	4.121	0.076	0.209	0.001	-0.034	-0.099	0.000
38	H	61	GLU	-1	-0.748	-0.868	3.108	0.018	0.869	0.111	-0.488	-0.474	-0.004
39	H	62	ARG	1	0.935	0.964	4.407	-0.230	-0.197	0.000	-0.009	-0.024	0.000
40	H	63	VAL	0	0.036	0.015	6.542	0.285	0.285	0.000	0.000	0.000	0.000
41	H	64	ASN	0	-0.019	-0.011	9.162	-0.105	-0.105	0.000	0.000	0.000	0.000
42	H	65	LYS	1	0.944	0.968	11.546	-0.093	-0.093	0.000	0.000	0.000	0.000
43	H	66	LEU	0	-0.011	0.001	12.095	-0.035	-0.035	0.000	0.000	0.000	0.000
44	H	67	ILE	0	-0.043	-0.007	8.843	0.053	0.053	0.000	0.000	0.000	0.000
45	H	68	CYS	0	-0.033	-0.001	8.827	-0.008	-0.008	0.000	0.000	0.000	0.000
46	H	69	VAL	0	-0.005	0.030	8.142	-0.034	-0.034	0.000	0.000	0.000	0.000
47	H	70	LYS	1	0.885	0.976	7.485	-0.400	-0.400	0.000	0.000	0.000	0.000
48	H	71	ALA	0	0.012	0.006	9.696	-0.093	-0.093	0.000	0.000	0.000	0.000
49	H	72	LEU	0	0.015	0.021	13.085	0.040	0.040	0.000	0.000	0.000	0.000
50	H	73	LYS	1	0.949	0.973	14.744	0.018	0.018	0.000	0.000	0.000	0.000
51	H	74	THR	0	0.012	0.000	15.935	-0.007	-0.007	0.000	0.000	0.000	0.000
52	H	75	ARG	1	0.911	0.956	18.752	-0.023	-0.023	0.000	0.000	0.000	0.000
53	H	76	TYR	0	0.119	0.011	20.371	0.012	0.012	0.000	0.000	0.000	0.000
54	H	77	ILE	0	-0.082	-0.068	18.401	-0.013	-0.013	0.000	0.000	0.000	0.000
55	H	78	GLY	0	0.021	0.040	20.447	0.010	0.010	0.000	0.000	0.000	0.000
56	H	79	GLU	-1	-0.998	-0.996	18.310	0.160	0.160	0.000	0.000	0.000	0.000
57	H	80	VAL	0	-0.038	-0.008	22.593	0.002	0.002	0.000	0.000	0.000	0.000
58	H	81	GLY	0	0.015	0.020	25.480	-0.005	-0.005	0.000	0.000	0.000	0.000
59	H	82	ASP	-1	-0.814	-0.932	24.193	0.116	0.116	0.000	0.000	0.000	0.000
60	H	83	ILE	0	-0.045	-0.014	27.100	-0.010	-0.010	0.000	0.000	0.000	0.000
61	H	84	VAL	0	-0.018	-0.007	26.623	0.006	0.006	0.000	0.000	0.000	0.000
62	H	85	VAL	0	-0.027	-0.017	29.486	-0.004	-0.004	0.000	0.000	0.000	0.000
63	H	86	GLY	0	0.009	0.011	31.441	0.001	0.001	0.000	0.000	0.000	0.000
64	H	87	ARG	1	0.935	0.969	33.689	-0.027	-0.027	0.000	0.000	0.000	0.000
65	H	88	ILE	0	-0.105	-0.009	36.223	0.001	0.001	0.000	0.000	0.000	0.000
66	H	89	THR	0	-0.025	-0.032	36.848	-0.001	-0.001	0.000	0.000	0.000	0.000
67	H	90	GLU	-1	-0.897	-0.956	39.749	0.011	0.011	0.000	0.000	0.000	0.000
68	H	91	VAL	0	0.007	0.039	41.449	0.001	0.001	0.000	0.000	0.000	0.000
69	H	92	GLN	0	-0.036	-0.022	43.247	-0.001	-0.001	0.000	0.000	0.000	0.000
70	H	93	GLN	0	0.060	0.005	45.576	0.001	0.001	0.000	0.000	0.000	0.000
71	H	94	LYS	1	0.909	0.957	45.786	-0.014	-0.014	0.000	0.000	0.000	0.000
72	H	95	ARG	1	0.921	0.958	38.614	-0.016	-0.016	0.000	0.000	0.000	0.000
73	H	96	TRP	0	0.109	0.016	40.898	-0.001	-0.001	0.000	0.000	0.000	0.000
74	H	97	LYS	1	0.947	0.957	38.038	-0.014	-0.014	0.000	0.000	0.000	0.000
75	H	98	VAL	0	-0.039	0.031	34.943	-0.001	-0.001	0.000	0.000	0.000	0.000
76	H	99	GLU	-1	-0.872	-0.942	31.525	0.027	0.027	0.000	0.000	0.000	0.000
77	H	100	THR	0	0.001	-0.013	28.643	0.005	0.005	0.000	0.000	0.000	0.000
78	H	101	ASN	0	0.017	0.007	26.241	-0.006	-0.006	0.000	0.000	0.000	0.000
79	H	102	SER	0	-0.031	-0.016	24.685	0.010	0.010	0.000	0.000	0.000	0.000
80	H	103	ARG	1	0.807	0.946	22.216	-0.034	-0.034	0.000	0.000	0.000	0.000
81	H	104	LEU	0	0.018	-0.015	24.059	-0.005	-0.005	0.000	0.000	0.000	0.000
82	H	105	ASP	-1	-0.836	-0.903	27.921	0.024	0.024	0.000	0.000	0.000	0.000
83	H	106	SER	0	0.021	-0.020	31.096	0.003	0.003	0.000	0.000	0.000	0.000
84	H	107	VAL	0	0.031	0.009	32.618	-0.003	-0.003	0.000	0.000	0.000	0.000
85	H	108	LEU	0	-0.004	0.023	35.868	0.002	0.002	0.000	0.000	0.000	0.000
86	H	109	LEU	0	-0.001	0.009	37.949	-0.003	-0.003	0.000	0.000	0.000	0.000
87	H	110	LEU	0	0.001	-0.016	41.244	0.002	0.002	0.000	0.000	0.000	0.000
88	H	111	SER	0	-0.017	-0.004	41.138	-0.001	-0.001	0.000	0.000	0.000	0.000
89	H	112	SER	0	-0.064	-0.032	39.726	0.003	0.003	0.000	0.000	0.000	0.000
90	H	113	MET	0	0.011	0.040	41.137	0.001	0.001	0.000	0.000	0.000	0.000
91	H	114	ASN	0	-0.074	-0.024	43.098	0.000	0.000	0.000	0.000	0.000	0.000
92	H	115	NME	0	0.061	0.042	42.174	-0.001	-0.001	0.000	0.000	0.000	0.000
93	H	127	ACE	0	0.008	-0.006	53.708	0.000	0.000	0.000	0.000	0.000	0.000
94	H	128	GLU	-1	-0.939	-0.990	51.635	0.012	0.012	0.000	0.000	0.000	0.000
95	H	129	LEU	0	0.051	-0.047	51.089	0.001	0.001	0.000	0.000	0.000	0.000
96	H	130	ALA	0	-0.012	0.014	50.743	0.001	0.001	0.000	0.000	0.000	0.000
97	H	131	MET	0	-0.007	-0.007	46.696	0.001	0.001	0.000	0.000	0.000	0.000
98	H	132	ARG	1	0.921	1.009	47.646	-0.015	-0.015	0.000	0.000	0.000	0.000
99	H	133	GLY	0	-0.010	0.020	49.626	0.000	0.000	0.000	0.000	0.000	0.000
100	H	134	PHE	0	-0.066	-0.042	46.042	0.001	0.001	0.000	0.000	0.000	0.000
101	H	135	LEU	0	-0.014	-0.020	40.745	0.001	0.001	0.000	0.000	0.000	0.000
102	H	136	GLN	0	-0.033	0.002	44.609	0.000	0.000	0.000	0.000	0.000	0.000
103	H	137	GLU	-1	-0.868	-0.938	44.323	0.017	0.017	0.000	0.000	0.000	0.000
104	H	138	GLY	0	0.043	0.024	41.151	0.001	0.001	0.000	0.000	0.000	0.000
105	H	139	ASP	-1	-0.937	-0.973	40.839	0.026	0.026	0.000	0.000	0.000	0.000
106	H	140	LEU	0	-0.019	-0.023	36.017	0.001	0.001	0.000	0.000	0.000	0.000
107	H	141	ILE	0	-0.017	-0.010	36.475	0.000	0.000	0.000	0.000	0.000	0.000
108	H	142	SER	0	-0.010	0.030	34.253	0.004	0.004	0.000	0.000	0.000	0.000
109	H	143	ALA	0	-0.008	-0.034	33.017	-0.003	-0.003	0.000	0.000	0.000	0.000
110	H	144	GLU	-1	-0.856	-0.909	32.243	0.060	0.060	0.000	0.000	0.000	0.000
111	H	145	VAL	0	-0.053	-0.011	28.025	-0.005	-0.005	0.000	0.000	0.000	0.000
112	H	146	GLN	0	-0.049	-0.035	30.089	0.005	0.005	0.000	0.000	0.000	0.000
113	H	147	ALA	0	0.019	-0.002	29.018	0.004	0.004	0.000	0.000	0.000	0.000
114	H	148	VAL	0	-0.005	0.032	26.126	-0.004	-0.004	0.000	0.000	0.000	0.000
115	H	149	PHE	0	0.026	0.013	27.511	0.002	0.002	0.000	0.000	0.000	0.000
116	H	150	SER	0	0.008	0.007	27.736	-0.004	-0.004	0.000	0.000	0.000	0.000
117	H	151	ASP	-1	-0.929	-0.978	28.745	0.025	0.025	0.000	0.000	0.000	0.000
118	H	152	GLY	0	-0.089	-0.050	28.097	-0.002	-0.002	0.000	0.000	0.000	0.000
119	H	153	ALA	0	-0.042	-0.015	29.150	-0.002	-0.002	0.000	0.000	0.000	0.000
120	H	154	VAL	0	0.027	0.032	28.113	0.004	0.004	0.000	0.000	0.000	0.000
121	H	155	SER	0	-0.034	0.002	29.988	-0.003	-0.003	0.000	0.000	0.000	0.000
122	H	156	LEU	0	0.033	-0.002	31.189	0.004	0.004	0.000	0.000	0.000	0.000
123	H	157	HIS	0	-0.060	-0.059	34.637	-0.006	-0.006	0.000	0.000	0.000	0.000
124	H	158	THR	0	0.006	0.014	36.313	0.003	0.003	0.000	0.000	0.000	0.000
125	H	159	ARG	1	0.938	0.953	38.287	-0.046	-0.046	0.000	0.000	0.000	0.000
126	H	160	SER	0	0.006	0.009	38.843	-0.001	-0.001	0.000	0.000	0.000	0.000
127	H	161	LEU	0	0.107	0.045	39.953	0.000	0.000	0.000	0.000	0.000	0.000
128	H	162	LYS	1	0.939	0.971	35.481	-0.061	-0.061	0.000	0.000	0.000	0.000
129	H	163	TYR	0	-0.042	-0.033	32.987	0.003	0.003	0.000	0.000	0.000	0.000
130	H	164	GLY	0	0.118	0.056	36.759	-0.003	-0.003	0.000	0.000	0.000	0.000
131	H	165	LYS	1	0.871	0.915	38.578	-0.029	-0.029	0.000	0.000	0.000	0.000
132	H	166	LEU	0	0.051	0.034	36.538	0.000	0.000	0.000	0.000	0.000	0.000
133	H	167	GLY	0	0.000	-0.002	40.615	-0.002	-0.002	0.000	0.000	0.000	0.000
134	H	168	GLN	0	0.020	0.017	40.244	-0.001	-0.001	0.000	0.000	0.000	0.000
135	H	169	GLY	0	-0.010	0.004	39.916	-0.002	-0.002	0.000	0.000	0.000	0.000
136	H	170	VAL	0	-0.046	0.007	34.671	-0.001	-0.001	0.000	0.000	0.000	0.000
137	H	171	LEU	0	0.013	0.035	33.285	0.003	0.003	0.000	0.000	0.000	0.000
138	H	172	VAL	0	-0.022	-0.007	27.811	-0.003	-0.003	0.000	0.000	0.000	0.000
139	H	173	GLN	0	0.020	0.014	28.229	0.006	0.006	0.000	0.000	0.000	0.000
140	H	174	VAL	0	-0.028	0.030	22.682	-0.002	-0.002	0.000	0.000	0.000	0.000
141	H	175	SER	0	0.031	0.044	19.562	-0.005	-0.005	0.000	0.000	0.000	0.000
142	H	176	PRO	0	0.063	0.019	20.087	0.010	0.010	0.000	0.000	0.000	0.000
143	H	177	SER	0	-0.019	-0.012	15.795	0.007	0.007	0.000	0.000	0.000	0.000
144	H	178	LEU	0	-0.068	-0.044	16.766	0.029	0.029	0.000	0.000	0.000	0.000
145	H	179	VAL	0	0.055	0.041	18.370	-0.011	-0.011	0.000	0.000	0.000	0.000
146	H	180	LYS	1	0.969	0.982	14.950	-0.297	-0.297	0.000	0.000	0.000	0.000
147	H	181	ARG	1	0.914	0.931	18.021	-0.252	-0.252	0.000	0.000	0.000	0.000
148	H	182	GLN	0	0.089	0.034	21.346	-0.014	-0.014	0.000	0.000	0.000	0.000
149	H	183	LYS	1	0.946	0.980	22.770	-0.175	-0.175	0.000	0.000	0.000	0.000
150	H	184	THR	0	-0.034	-0.001	23.144	0.001	0.001	0.000	0.000	0.000	0.000
151	H	185	HIS	0	-0.046	-0.016	25.467	-0.002	-0.002	0.000	0.000	0.000	0.000
152	H	186	PHE	0	-0.039	-0.031	27.177	-0.003	-0.003	0.000	0.000	0.000	0.000
153	H	187	HIS	0	-0.036	-0.028	27.947	0.002	0.002	0.000	0.000	0.000	0.000
154	H	188	ASP	-1	-0.790	-0.894	32.237	0.061	0.061	0.000	0.000	0.000	0.000
155	H	189	LEU	0	-0.040	-0.026	29.739	0.003	0.003	0.000	0.000	0.000	0.000
156	H	190	PRO	0	0.005	0.010	34.205	-0.004	-0.004	0.000	0.000	0.000	0.000
157	H	191	CYS	0	-0.050	-0.026	34.922	-0.001	-0.001	0.000	0.000	0.000	0.000
158	H	192	GLY	0	0.036	-0.006	37.054	-0.003	-0.003	0.000	0.000	0.000	0.000
159	H	193	ALA	0	-0.031	-0.018	37.431	-0.002	-0.002	0.000	0.000	0.000	0.000
160	H	194	SER	0	-0.007	0.030	35.533	0.004	0.004	0.000	0.000	0.000	0.000
161	H	195	VAL	0	-0.033	-0.024	31.065	-0.003	-0.003	0.000	0.000	0.000	0.000
162	H	196	ILE	0	0.030	0.040	30.886	0.006	0.006	0.000	0.000	0.000	0.000
163	H	197	LEU	0	0.044	-0.004	24.656	-0.004	-0.004	0.000	0.000	0.000	0.000
164	H	198	GLY	0	0.045	0.027	27.352	0.003	0.003	0.000	0.000	0.000	0.000
165	H	199	ASN	0	0.002	0.005	22.580	-0.005	-0.005	0.000	0.000	0.000	0.000
166	H	200	ASN	0	-0.019	-0.046	22.474	0.008	0.008	0.000	0.000	0.000	0.000
167	H	201	GLY	0	0.029	-0.054	23.716	0.004	0.004	0.000	0.000	0.000	0.000
168	H	202	PHE	0	-0.019	-0.019	24.521	-0.011	-0.011	0.000	0.000	0.000	0.000
169	H	203	ILE	0	-0.038	-0.008	25.726	0.005	0.005	0.000	0.000	0.000	0.000
170	H	204	TRP	0	0.026	-0.016	29.600	-0.006	-0.006	0.000	0.000	0.000	0.000
171	H	205	ILE	0	-0.012	-0.007	31.912	0.003	0.003	0.000	0.000	0.000	0.000
172	H	206	TYR	0	-0.008	-0.002	34.695	-0.004	-0.004	0.000	0.000	0.000	0.000
173	H	207	PRO	0	0.052	0.011	38.420	0.003	0.003	0.000	0.000	0.000	0.000
174	H	208	THR	0	0.002	-0.015	40.879	0.001	0.001	0.000	0.000	0.000	0.000
175	H	209	PRO	0	0.010	0.022	41.186	-0.002	-0.002	0.000	0.000	0.000	0.000
176	H	210	GLU	-1	-0.921	-0.965	44.146	0.033	0.033	0.000	0.000	0.000	0.000
177	H	211	HIS	0	-0.025	-0.013	44.659	0.000	0.000	0.000	0.000	0.000	0.000
178	H	212	LYS	1	0.777	0.884	48.470	-0.032	-0.032	0.000	0.000	0.000	0.000
179	H	213	GLU	-1	-0.879	-0.951	48.185	0.034	0.034	0.000	0.000	0.000	0.000
180	H	214	GLU	-1	-0.914	-0.950	49.358	0.028	0.028	0.000	0.000	0.000	0.000
181	H	215	GLU	-1	-0.820	-0.908	45.680	0.033	0.033	0.000	0.000	0.000	0.000
182	H	216	ALA	0	-0.070	-0.043	48.899	0.000	0.000	0.000	0.000	0.000	0.000
183	H	217	GLY	0	-0.028	-0.021	48.075	0.000	0.000	0.000	0.000	0.000	0.000
184	H	218	GLY	0	0.014	0.037	46.550	-0.001	-0.001	0.000	0.000	0.000	0.000
185	H	219	PHE	0	-0.061	-0.047	45.792	0.001	0.001	0.000	0.000	0.000	0.000
186	H	220	ILE	0	0.063	-0.027	47.458	0.000	0.000	0.000	0.000	0.000	0.000
187	H	221	ALA	0	-0.040	0.006	46.405	0.000	0.000	0.000	0.000	0.000	0.000
188	H	222	ASN	0	0.067	0.024	43.330	0.000	0.000	0.000	0.000	0.000	0.000
189	H	223	LEU	0	-0.110	-0.022	47.275	-0.001	-0.001	0.000	0.000	0.000	0.000
190	H	224	GLU	-1	-0.970	-0.970	49.431	0.026	0.026	0.000	0.000	0.000	0.000
191	H	225	PRO	0	-0.057	-0.029	48.860	0.001	0.001	0.000	0.000	0.000	0.000
192	H	226	VAL	0	0.097	0.051	45.232	0.000	0.000	0.000	0.000	0.000	0.000
193	H	227	SER	0	-0.002	0.001	47.925	-0.001	-0.001	0.000	0.000	0.000	0.000
194	H	228	LEU	0	-0.023	-0.036	47.088	0.001	0.001	0.000	0.000	0.000	0.000
195	H	229	ALA	0	0.031	0.014	46.367	0.000	0.000	0.000	0.000	0.000	0.000
196	H	230	ASP	-1	-0.779	-0.892	43.456	0.037	0.037	0.000	0.000	0.000	0.000
197	H	231	ARG	1	0.867	0.933	42.280	-0.025	-0.025	0.000	0.000	0.000	0.000
198	H	232	GLU	-1	-0.973	-0.996	41.918	0.031	0.031	0.000	0.000	0.000	0.000
199	H	233	VAL	0	0.019	0.032	37.958	0.001	0.001	0.000	0.000	0.000	0.000
200	H	234	ILE	0	0.045	-0.001	36.962	0.003	0.003	0.000	0.000	0.000	0.000
201	H	235	SER	0	-0.032	-0.007	36.512	0.001	0.001	0.000	0.000	0.000	0.000
202	H	236	ARG	1	0.869	0.945	36.118	-0.041	-0.041	0.000	0.000	0.000	0.000
203	H	237	LEU	0	0.018	0.021	32.819	0.002	0.002	0.000	0.000	0.000	0.000
204	H	238	ARG	1	0.931	0.982	32.014	-0.029	-0.029	0.000	0.000	0.000	0.000
205	H	239	ASN	0	-0.046	-0.039	31.620	0.000	0.000	0.000	0.000	0.000	0.000
206	H	240	CYS	0	-0.010	0.007	30.665	0.002	0.002	0.000	0.000	0.000	0.000
207	H	241	ILE	0	0.020	0.016	26.867	0.005	0.005	0.000	0.000	0.000	0.000
208	H	242	ILE	0	0.008	-0.004	26.114	0.005	0.005	0.000	0.000	0.000	0.000
209	H	243	SER	0	0.069	0.079	25.361	0.003	0.003	0.000	0.000	0.000	0.000
210	H	244	LEU	0	0.121	0.059	22.334	0.002	0.002	0.000	0.000	0.000	0.000
211	H	245	VAL	0	0.020	0.022	21.143	0.008	0.008	0.000	0.000	0.000	0.000
212	H	246	THR	0	-0.104	-0.113	20.993	-0.004	-0.004	0.000	0.000	0.000	0.000
213	H	247	GLN	0	-0.074	-0.053	21.065	-0.007	-0.007	0.000	0.000	0.000	0.000
214	H	248	ARG	1	0.874	0.940	16.178	-0.030	-0.030	0.000	0.000	0.000	0.000
215	H	249	MET	0	0.011	0.025	16.706	0.026	0.026	0.000	0.000	0.000	0.000
216	H	250	MET	0	-0.096	-0.047	16.190	0.011	0.011	0.000	0.000	0.000	0.000
217	H	251	LEU	0	-0.003	-0.010	18.843	-0.017	-0.017	0.000	0.000	0.000	0.000
218	H	252	TYR	0	-0.003	-0.017	18.819	0.016	0.016	0.000	0.000	0.000	0.000
219	H	253	ASP	-1	-0.657	-0.815	23.819	0.130	0.130	0.000	0.000	0.000	0.000
220	H	254	THR	0	0.008	-0.041	24.681	-0.001	-0.001	0.000	0.000	0.000	0.000
221	H	255	SER	0	-0.076	-0.009	21.763	-0.004	-0.004	0.000	0.000	0.000	0.000
222	H	256	ILE	0	-0.005	-0.077	24.277	-0.008	-0.008	0.000	0.000	0.000	0.000
223	H	257	LEU	0	-0.055	-0.012	26.942	-0.008	-0.008	0.000	0.000	0.000	0.000
224	H	258	TYR	0	0.105	0.056	26.265	-0.007	-0.007	0.000	0.000	0.000	0.000
225	H	259	CYS	0	-0.070	0.012	25.971	-0.004	-0.004	0.000	0.000	0.000	0.000
226	H	260	TYR	0	-0.018	-0.002	27.918	-0.009	-0.009	0.000	0.000	0.000	0.000
227	H	261	GLU	-1	-0.853	-0.946	30.355	0.076	0.076	0.000	0.000	0.000	0.000
228	H	262	ALA	0	-0.001	0.003	29.432	-0.005	-0.005	0.000	0.000	0.000	0.000
229	H	263	SER	0	-0.052	-0.038	31.556	-0.005	-0.005	0.000	0.000	0.000	0.000
230	H	264	LEU	0	-0.094	-0.044	34.287	-0.004	-0.004	0.000	0.000	0.000	0.000
231	H	265	PRO	0	0.019	0.014	34.276	-0.004	-0.004	0.000	0.000	0.000	0.000
232	H	266	HIS	0	0.060	0.021	32.627	-0.001	-0.001	0.000	0.000	0.000	0.000
233	H	267	GLN	0	0.046	0.016	37.020	0.000	0.000	0.000	0.000	0.000	0.000
234	H	268	ILE	0	0.009	-0.001	38.595	0.000	0.000	0.000	0.000	0.000	0.000
235	H	269	LYS	1	0.914	0.940	37.649	-0.029	-0.029	0.000	0.000	0.000	0.000
236	H	270	ASP	-1	-0.995	-0.969	36.910	0.025	0.025	0.000	0.000	0.000	0.000
237	H	271	ILE	0	0.002	-0.010	31.817	-0.002	-0.002	0.000	0.000	0.000	0.000
238	H	272	LEU	0	-0.017	0.004	33.920	0.000	0.000	0.000	0.000	0.000	0.000
239	H	273	LYS	1	0.948	0.904	30.240	-0.024	-0.024	0.000	0.000	0.000	0.000
240	H	274	PRO	0	-0.054	-0.019	29.479	0.003	0.003	0.000	0.000	0.000	0.000
241	H	275	GLU	-1	-0.792	-0.916	29.623	0.015	0.015	0.000	0.000	0.000	0.000
242	H	276	ILE	0	0.036	0.032	30.899	0.002	0.002	0.000	0.000	0.000	0.000
243	H	277	MET	0	-0.064	0.032	27.142	0.003	0.003	0.000	0.000	0.000	0.000
244	H	278	GLU	-1	-0.993	-0.978	26.456	0.026	0.026	0.000	0.000	0.000	0.000
245	H	279	GLU	-1	-0.881	-0.953	26.341	0.047	0.047	0.000	0.000	0.000	0.000
246	H	280	ILE	0	0.014	0.026	27.719	0.006	0.006	0.000	0.000	0.000	0.000
247	H	281	VAL	0	-0.016	0.022	21.729	0.008	0.008	0.000	0.000	0.000	0.000
248	H	282	MET	0	-0.026	0.006	24.173	0.013	0.013	0.000	0.000	0.000	0.000
249	H	283	GLU	-1	-0.886	-0.955	25.022	0.057	0.057	0.000	0.000	0.000	0.000
250	H	284	THR	0	-0.040	-0.037	24.365	0.005	0.005	0.000	0.000	0.000	0.000
251	H	285	ARG	1	0.899	0.944	17.772	-0.110	-0.110	0.000	0.000	0.000	0.000
252	H	286	GLN	0	0.015	0.006	22.856	0.008	0.008	0.000	0.000	0.000	0.000
253	H	287	ARG	1	0.878	0.966	25.307	-0.069	-0.069	0.000	0.000	0.000	0.000
254	H	288	LEU	0	-0.064	-0.036	22.437	0.004	0.004	0.000	0.000	0.000	0.000
255	H	289	LEU	0	-0.012	-0.021	18.457	0.007	0.007	0.000	0.000	0.000	0.000
256	H	290	GLU	-1	-0.951	-0.950	21.683	0.089	0.089	0.000	0.000	0.000	0.000
257	H	291	GLN	0	-0.086	-0.037	23.690	0.005	0.005	0.000	0.000	0.000	0.000
258	H	292	GLU	-1	-1.082	-1.052	18.669	0.235	0.235	0.000	0.000	0.000	0.000
259	H	293	GLY	-1	-0.974	-0.975	20.514	0.130	0.130	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:24:ACE )