FMO DATABASE

FMODB ID: 6YM4Z

Calculation Name: 2NN6-H-Xray372

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: 2023-09-24

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	256
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3113890.548215
FMO2-HF: Nuclear repulsion	3012745.558985
FMO2-HF: Total energy	-101144.989229
FMO2-MP2: Total energy	-101437.382019

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:25:HIS)

Summations of interaction energy for fragment #1(H:25:HIS)

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.
-9.148	-8.868	19.937	-7.576	-12.64	-0.022

Interaction energy analysis for fragmet #1(H:25:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.010

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	27	VAL	0	-0.018	-0.008	1.908	-5.143	-5.187	8.053	-2.606	-5.403	-0.010
4	H	28	VAL	0	0.033	0.027	4.071	1.018	1.301	0.001	-0.111	-0.173	-0.001
5	H	29	PRO	0	-0.022	-0.006	7.885	0.116	0.116	0.000	0.000	0.000	0.000
6	H	30	GLY	0	0.008	-0.021	10.321	0.220	0.220	0.000	0.000	0.000	0.000
7	H	31	ASP	-1	-0.911	-0.950	6.215	-2.019	-2.019	0.000	0.000	0.000	0.000
8	H	32	THR	0	0.009	-0.013	7.108	0.340	0.340	0.000	0.000	0.000	0.000
9	H	33	ILE	0	-0.058	-0.012	6.350	0.389	0.389	0.000	0.000	0.000	0.000
10	H	34	THR	0	-0.028	-0.024	6.527	0.221	0.221	0.000	0.000	0.000	0.000
11	H	35	THR	0	-0.039	-0.013	8.348	-0.410	-0.410	0.000	0.000	0.000	0.000
12	H	36	ASP	-1	-0.848	-0.925	11.831	0.647	0.647	0.000	0.000	0.000	0.000
13	H	37	THR	0	0.008	-0.007	14.419	-0.110	-0.110	0.000	0.000	0.000	0.000
14	H	38	GLY	0	-0.045	-0.022	17.071	0.016	0.016	0.000	0.000	0.000	0.000
15	H	39	PHE	0	-0.052	-0.024	10.541	-0.052	-0.052	0.000	0.000	0.000	0.000
16	H	40	MET	0	0.085	0.113	14.277	0.027	0.027	0.000	0.000	0.000	0.000
17	H	41	ARG	1	0.889	0.897	12.685	0.606	0.606	0.000	0.000	0.000	0.000
18	H	42	GLY	0	0.103	0.014	12.301	0.112	0.112	0.000	0.000	0.000	0.000
19	H	43	HIS	0	-0.006	0.014	13.591	-0.067	-0.067	0.000	0.000	0.000	0.000
20	H	44	GLY	0	0.055	-0.007	11.985	-0.142	-0.142	0.000	0.000	0.000	0.000
21	H	45	THR	0	-0.040	-0.027	9.071	-0.203	-0.203	0.000	0.000	0.000	0.000
22	H	46	TYR	0	-0.013	-0.021	11.845	0.119	0.119	0.000	0.000	0.000	0.000
23	H	47	MET	0	0.039	0.017	13.587	-0.002	-0.002	0.000	0.000	0.000	0.000
24	H	48	GLY	0	-0.032	-0.011	16.047	-0.007	-0.007	0.000	0.000	0.000	0.000
25	H	49	GLU	-1	-0.939	-0.965	16.997	-0.153	-0.153	0.000	0.000	0.000	0.000
26	H	50	GLU	-1	-0.960	-0.986	18.866	0.071	0.071	0.000	0.000	0.000	0.000
27	H	51	LYS	1	0.932	0.988	13.402	0.005	0.005	0.000	0.000	0.000	0.000
28	H	52	LEU	0	0.016	0.004	9.669	-0.106	-0.106	0.000	0.000	0.000	0.000
29	H	53	ILE	0	0.010	0.016	10.513	0.062	0.062	0.000	0.000	0.000	0.000
30	H	54	ALA	0	-0.030	0.007	7.987	-0.062	-0.062	0.000	0.000	0.000	0.000
31	H	55	SER	0	0.012	-0.003	10.082	0.038	0.038	0.000	0.000	0.000	0.000
32	H	56	VAL	0	-0.010	0.008	12.227	0.119	0.119	0.000	0.000	0.000	0.000
33	H	57	ALA	0	0.005	-0.019	10.514	-0.346	-0.346	0.000	0.000	0.000	0.000
34	H	58	GLY	0	-0.021	-0.054	9.218	0.426	0.426	0.000	0.000	0.000	0.000
35	H	59	SER	0	-0.111	-0.060	4.304	-0.320	-0.176	-0.001	-0.029	-0.114	0.000
36	H	60	VAL	0	0.008	-0.003	1.867	0.864	-1.565	11.343	-3.463	-5.450	0.006
37	H	61	GLU	-1	-0.742	-0.866	2.592	-9.647	-7.321	0.541	-1.367	-1.500	-0.017
38	H	62	ARG	1	0.929	0.963	5.309	1.013	1.013	0.000	0.000	0.000	0.000
39	H	63	VAL	0	0.031	0.011	7.625	0.243	0.243	0.000	0.000	0.000	0.000
40	H	64	ASN	0	-0.015	-0.009	10.737	0.101	0.101	0.000	0.000	0.000	0.000
41	H	65	LYS	1	0.944	0.968	12.634	0.074	0.074	0.000	0.000	0.000	0.000
42	H	66	LEU	0	-0.010	0.003	12.749	0.066	0.066	0.000	0.000	0.000	0.000
43	H	67	ILE	0	-0.039	-0.006	7.344	-0.128	-0.128	0.000	0.000	0.000	0.000
44	H	68	CYS	0	-0.025	0.002	8.425	0.358	0.358	0.000	0.000	0.000	0.000
45	H	69	VAL	0	-0.003	0.031	7.476	-0.459	-0.459	0.000	0.000	0.000	0.000
46	H	70	LYS	1	0.882	0.976	7.170	2.107	2.107	0.000	0.000	0.000	0.000
47	H	71	ALA	0	0.009	0.005	8.878	-0.238	-0.238	0.000	0.000	0.000	0.000
48	H	72	LEU	0	0.018	0.021	11.942	0.193	0.193	0.000	0.000	0.000	0.000
49	H	73	LYS	1	0.949	0.973	13.643	0.781	0.781	0.000	0.000	0.000	0.000
50	H	74	THR	0	0.008	0.001	15.011	0.036	0.036	0.000	0.000	0.000	0.000
51	H	75	ARG	1	0.916	0.957	17.764	0.585	0.585	0.000	0.000	0.000	0.000
52	H	76	TYR	0	0.125	0.013	19.871	-0.055	-0.055	0.000	0.000	0.000	0.000
53	H	77	ILE	0	-0.079	-0.068	18.101	-0.004	-0.004	0.000	0.000	0.000	0.000
54	H	78	GLY	0	0.018	0.039	20.526	-0.038	-0.038	0.000	0.000	0.000	0.000
55	H	79	GLU	-1	-1.001	-0.999	19.009	-0.576	-0.576	0.000	0.000	0.000	0.000
56	H	80	VAL	0	-0.044	-0.010	23.179	0.024	0.024	0.000	0.000	0.000	0.000
57	H	81	GLY	0	0.023	0.024	26.294	-0.001	-0.001	0.000	0.000	0.000	0.000
58	H	82	ASP	-1	-0.813	-0.933	24.716	-0.363	-0.363	0.000	0.000	0.000	0.000
59	H	83	ILE	0	-0.046	-0.012	27.696	0.021	0.021	0.000	0.000	0.000	0.000
60	H	84	VAL	0	-0.024	-0.011	26.755	-0.020	-0.020	0.000	0.000	0.000	0.000
61	H	85	VAL	0	-0.014	-0.010	29.740	0.014	0.014	0.000	0.000	0.000	0.000
62	H	86	GLY	0	0.003	0.006	31.379	-0.020	-0.020	0.000	0.000	0.000	0.000
63	H	87	ARG	1	0.940	0.972	33.546	0.217	0.217	0.000	0.000	0.000	0.000
64	H	88	ILE	0	-0.098	-0.006	35.880	-0.012	-0.012	0.000	0.000	0.000	0.000
65	H	89	THR	0	-0.033	-0.036	36.175	-0.002	-0.002	0.000	0.000	0.000	0.000
66	H	90	GLU	-1	-0.900	-0.957	39.177	-0.173	-0.173	0.000	0.000	0.000	0.000
67	H	91	VAL	0	0.016	0.040	40.939	-0.009	-0.009	0.000	0.000	0.000	0.000
68	H	92	GLN	0	-0.033	-0.018	42.746	0.003	0.003	0.000	0.000	0.000	0.000
69	H	93	GLN	0	0.065	0.006	45.159	-0.001	-0.001	0.000	0.000	0.000	0.000
70	H	94	LYS	1	0.890	0.947	45.552	0.130	0.130	0.000	0.000	0.000	0.000
71	H	95	ARG	1	0.923	0.960	38.192	0.192	0.192	0.000	0.000	0.000	0.000
72	H	96	TRP	0	0.114	0.023	40.789	0.004	0.004	0.000	0.000	0.000	0.000
73	H	97	LYS	1	0.942	0.952	37.555	0.203	0.203	0.000	0.000	0.000	0.000
74	H	98	VAL	0	-0.029	0.035	34.716	0.008	0.008	0.000	0.000	0.000	0.000
75	H	99	GLU	-1	-0.868	-0.942	30.896	-0.319	-0.319	0.000	0.000	0.000	0.000
76	H	100	THR	0	-0.003	-0.014	28.365	0.007	0.007	0.000	0.000	0.000	0.000
77	H	101	ASN	0	0.020	0.007	25.566	-0.019	-0.019	0.000	0.000	0.000	0.000
78	H	102	SER	0	-0.042	-0.016	23.999	-0.042	-0.042	0.000	0.000	0.000	0.000
79	H	103	ARG	1	0.809	0.947	21.663	0.545	0.545	0.000	0.000	0.000	0.000
80	H	104	LEU	0	0.018	-0.015	23.649	0.009	0.009	0.000	0.000	0.000	0.000
81	H	105	ASP	-1	-0.837	-0.904	27.343	-0.290	-0.290	0.000	0.000	0.000	0.000
82	H	106	SER	0	0.013	-0.019	30.708	0.002	0.002	0.000	0.000	0.000	0.000
83	H	107	VAL	0	0.033	0.006	32.361	0.016	0.016	0.000	0.000	0.000	0.000
84	H	108	LEU	0	0.001	0.028	35.793	-0.003	-0.003	0.000	0.000	0.000	0.000
85	H	109	LEU	0	-0.007	0.005	37.948	0.005	0.005	0.000	0.000	0.000	0.000
86	H	110	LEU	0	-0.004	-0.018	41.268	0.001	0.001	0.000	0.000	0.000	0.000
87	H	111	SER	0	-0.019	-0.005	41.420	0.004	0.004	0.000	0.000	0.000	0.000
88	H	112	SER	0	-0.064	-0.028	40.125	-0.001	-0.001	0.000	0.000	0.000	0.000
89	H	113	MET	0	0.007	0.039	41.476	-0.010	-0.010	0.000	0.000	0.000	0.000
90	H	114	ASN	0	0.008	0.024	43.565	0.003	0.003	0.000	0.000	0.000	0.000
91	H	128	GLU	-1	-0.928	-0.977	51.472	-0.106	-0.106	0.000	0.000	0.000	0.000
92	H	129	LEU	0	0.045	-0.063	50.922	-0.005	-0.005	0.000	0.000	0.000	0.000
93	H	130	ALA	0	-0.003	0.016	50.783	-0.001	-0.001	0.000	0.000	0.000	0.000
94	H	131	MET	0	-0.016	-0.015	46.666	-0.002	-0.002	0.000	0.000	0.000	0.000
95	H	132	ARG	1	0.921	1.006	47.573	0.117	0.117	0.000	0.000	0.000	0.000
96	H	133	GLY	0	-0.010	0.020	49.455	0.000	0.000	0.000	0.000	0.000	0.000
97	H	134	PHE	0	-0.069	-0.041	46.169	0.000	0.000	0.000	0.000	0.000	0.000
98	H	135	LEU	0	-0.006	-0.017	40.780	-0.001	-0.001	0.000	0.000	0.000	0.000
99	H	136	GLN	0	-0.037	0.001	44.553	-0.005	-0.005	0.000	0.000	0.000	0.000
100	H	137	GLU	-1	-0.866	-0.936	44.048	-0.146	-0.146	0.000	0.000	0.000	0.000
101	H	138	GLY	0	0.039	0.021	40.731	-0.008	-0.008	0.000	0.000	0.000	0.000
102	H	139	ASP	-1	-0.938	-0.973	40.572	-0.151	-0.151	0.000	0.000	0.000	0.000
103	H	140	LEU	0	-0.019	-0.024	35.828	-0.012	-0.012	0.000	0.000	0.000	0.000
104	H	141	ILE	0	-0.028	-0.014	36.454	0.013	0.013	0.000	0.000	0.000	0.000
105	H	142	SER	0	-0.011	0.034	34.538	-0.015	-0.015	0.000	0.000	0.000	0.000
106	H	143	ALA	0	0.001	-0.034	33.278	0.006	0.006	0.000	0.000	0.000	0.000
107	H	144	GLU	-1	-0.852	-0.903	32.832	-0.186	-0.186	0.000	0.000	0.000	0.000
108	H	145	VAL	0	-0.060	-0.015	28.319	0.003	0.003	0.000	0.000	0.000	0.000
109	H	146	GLN	0	-0.044	-0.033	30.653	0.001	0.001	0.000	0.000	0.000	0.000
110	H	147	ALA	0	0.018	-0.001	29.417	-0.004	-0.004	0.000	0.000	0.000	0.000
111	H	148	VAL	0	-0.002	0.030	26.040	0.005	0.005	0.000	0.000	0.000	0.000
112	H	149	PHE	0	0.020	0.014	27.632	-0.011	-0.011	0.000	0.000	0.000	0.000
113	H	150	SER	0	0.007	0.005	27.373	-0.008	-0.008	0.000	0.000	0.000	0.000
114	H	151	ASP	-1	-0.921	-0.976	28.410	-0.281	-0.281	0.000	0.000	0.000	0.000
115	H	152	GLY	0	-0.091	-0.050	27.658	-0.001	-0.001	0.000	0.000	0.000	0.000
116	H	153	ALA	0	-0.038	-0.014	28.685	-0.003	-0.003	0.000	0.000	0.000	0.000
117	H	154	VAL	0	0.015	0.029	27.974	-0.002	-0.002	0.000	0.000	0.000	0.000
118	H	155	SER	0	-0.030	-0.002	29.879	0.017	0.017	0.000	0.000	0.000	0.000
119	H	156	LEU	0	0.028	-0.004	31.297	-0.004	-0.004	0.000	0.000	0.000	0.000
120	H	157	HIS	0	-0.063	-0.060	34.831	0.018	0.018	0.000	0.000	0.000	0.000
121	H	158	THR	0	-0.001	0.012	36.808	0.000	0.000	0.000	0.000	0.000	0.000
122	H	159	ARG	1	0.921	0.940	38.761	0.151	0.151	0.000	0.000	0.000	0.000
123	H	160	SER	0	0.017	0.024	39.643	0.006	0.006	0.000	0.000	0.000	0.000
124	H	161	LEU	0	0.039	0.016	40.475	-0.007	-0.007	0.000	0.000	0.000	0.000
125	H	162	LYS	1	0.913	0.952	36.317	0.137	0.137	0.000	0.000	0.000	0.000
126	H	163	TYR	0	-0.064	-0.045	33.756	-0.005	-0.005	0.000	0.000	0.000	0.000
127	H	164	GLY	0	0.129	0.069	37.317	0.005	0.005	0.000	0.000	0.000	0.000
128	H	165	LYS	1	0.846	0.896	38.899	0.135	0.135	0.000	0.000	0.000	0.000
129	H	166	LEU	0	0.050	0.039	36.819	0.007	0.007	0.000	0.000	0.000	0.000
130	H	167	GLY	0	0.009	-0.001	40.813	-0.003	-0.003	0.000	0.000	0.000	0.000
131	H	168	GLN	0	0.012	0.013	40.552	0.004	0.004	0.000	0.000	0.000	0.000
132	H	169	GLY	0	-0.001	0.010	39.963	0.003	0.003	0.000	0.000	0.000	0.000
133	H	170	VAL	0	-0.052	0.003	35.054	-0.002	-0.002	0.000	0.000	0.000	0.000
134	H	171	LEU	0	-0.002	0.032	33.155	-0.004	-0.004	0.000	0.000	0.000	0.000
135	H	172	VAL	0	-0.021	-0.007	28.098	0.000	0.000	0.000	0.000	0.000	0.000
136	H	173	GLN	0	0.025	0.015	27.969	-0.027	-0.027	0.000	0.000	0.000	0.000
137	H	174	VAL	0	-0.027	0.031	22.664	-0.004	-0.004	0.000	0.000	0.000	0.000
138	H	175	SER	0	0.024	0.042	19.083	-0.030	-0.030	0.000	0.000	0.000	0.000
139	H	176	PRO	0	0.063	0.020	19.668	0.014	0.014	0.000	0.000	0.000	0.000
140	H	177	SER	0	-0.013	-0.010	15.645	0.030	0.030	0.000	0.000	0.000	0.000
141	H	178	LEU	0	-0.072	-0.048	17.017	-0.010	-0.010	0.000	0.000	0.000	0.000
142	H	179	VAL	0	0.050	0.040	18.826	0.049	0.049	0.000	0.000	0.000	0.000
143	H	180	LYS	1	0.966	0.980	16.436	0.266	0.266	0.000	0.000	0.000	0.000
144	H	181	ARG	1	0.918	0.933	19.611	0.232	0.232	0.000	0.000	0.000	0.000
145	H	182	GLN	0	0.093	0.039	22.462	0.033	0.033	0.000	0.000	0.000	0.000
146	H	183	LYS	1	0.944	0.976	24.597	0.178	0.178	0.000	0.000	0.000	0.000
147	H	184	THR	0	-0.040	-0.006	24.677	0.006	0.006	0.000	0.000	0.000	0.000
148	H	185	HIS	0	-0.042	-0.011	26.456	0.005	0.005	0.000	0.000	0.000	0.000
149	H	186	PHE	0	-0.021	-0.024	28.235	0.007	0.007	0.000	0.000	0.000	0.000
150	H	187	HIS	0	-0.032	-0.027	28.991	0.010	0.010	0.000	0.000	0.000	0.000
151	H	188	ASP	-1	-0.795	-0.898	33.396	-0.133	-0.133	0.000	0.000	0.000	0.000
152	H	189	LEU	0	-0.046	-0.027	31.147	0.005	0.005	0.000	0.000	0.000	0.000
153	H	190	PRO	0	0.000	0.009	35.763	0.000	0.000	0.000	0.000	0.000	0.000
154	H	191	CYS	0	-0.052	-0.030	36.242	0.001	0.001	0.000	0.000	0.000	0.000
155	H	192	GLY	0	0.035	-0.007	38.390	0.000	0.000	0.000	0.000	0.000	0.000
156	H	193	ALA	0	-0.031	-0.018	38.412	0.000	0.000	0.000	0.000	0.000	0.000
157	H	194	SER	0	-0.004	0.032	36.612	0.002	0.002	0.000	0.000	0.000	0.000
158	H	195	VAL	0	-0.036	-0.028	31.764	-0.003	-0.003	0.000	0.000	0.000	0.000
159	H	196	ILE	0	0.032	0.042	31.551	-0.002	-0.002	0.000	0.000	0.000	0.000
160	H	197	LEU	0	0.031	-0.006	25.264	-0.003	-0.003	0.000	0.000	0.000	0.000
161	H	198	GLY	0	0.056	0.031	27.669	0.010	0.010	0.000	0.000	0.000	0.000
162	H	199	ASN	0	-0.002	0.003	23.208	0.004	0.004	0.000	0.000	0.000	0.000
163	H	200	ASN	0	-0.013	-0.045	22.676	-0.028	-0.028	0.000	0.000	0.000	0.000
164	H	201	GLY	0	0.024	-0.052	23.563	0.007	0.007	0.000	0.000	0.000	0.000
165	H	202	PHE	0	-0.010	-0.018	24.364	0.007	0.007	0.000	0.000	0.000	0.000
166	H	203	ILE	0	-0.046	-0.011	25.997	0.004	0.004	0.000	0.000	0.000	0.000
167	H	204	TRP	0	0.045	-0.011	29.881	0.006	0.006	0.000	0.000	0.000	0.000
168	H	205	ILE	0	-0.015	-0.008	32.424	0.003	0.003	0.000	0.000	0.000	0.000
169	H	206	TYR	0	-0.004	-0.001	35.286	-0.003	-0.003	0.000	0.000	0.000	0.000
170	H	207	PRO	0	0.050	0.013	39.205	-0.001	-0.001	0.000	0.000	0.000	0.000
171	H	208	THR	0	0.010	-0.012	41.849	-0.003	-0.003	0.000	0.000	0.000	0.000
172	H	209	PRO	0	0.001	0.015	42.059	0.002	0.002	0.000	0.000	0.000	0.000
173	H	210	GLU	-1	-0.919	-0.962	45.022	-0.083	-0.083	0.000	0.000	0.000	0.000
174	H	211	HIS	0	0.020	0.018	45.425	0.005	0.005	0.000	0.000	0.000	0.000
175	H	212	LYS	1	0.760	0.867	49.470	0.073	0.073	0.000	0.000	0.000	0.000
176	H	213	GLU	-1	-0.879	-0.942	49.810	-0.068	-0.068	0.000	0.000	0.000	0.000
177	H	214	GLU	-1	-0.895	-0.940	49.449	-0.084	-0.084	0.000	0.000	0.000	0.000
178	H	215	GLU	-1	-0.807	-0.897	43.193	-0.122	-0.122	0.000	0.000	0.000	0.000
179	H	216	ALA	0	-0.012	-0.017	46.745	0.004	0.004	0.000	0.000	0.000	0.000
180	H	217	GLY	0	0.005	0.007	46.862	-0.006	-0.006	0.000	0.000	0.000	0.000
181	H	218	GLY	0	-0.039	-0.019	46.997	0.003	0.003	0.000	0.000	0.000	0.000
182	H	219	PHE	0	-0.020	-0.024	45.843	-0.005	-0.005	0.000	0.000	0.000	0.000
183	H	220	ILE	0	0.062	-0.025	47.710	-0.002	-0.002	0.000	0.000	0.000	0.000
184	H	221	ALA	0	-0.061	-0.011	46.838	0.001	0.001	0.000	0.000	0.000	0.000
185	H	222	ASN	0	0.077	0.029	43.803	0.004	0.004	0.000	0.000	0.000	0.000
186	H	223	LEU	0	-0.105	-0.014	47.668	0.000	0.000	0.000	0.000	0.000	0.000
187	H	224	GLU	-1	-0.967	-0.970	49.950	-0.091	-0.091	0.000	0.000	0.000	0.000
188	H	225	PRO	0	-0.056	-0.027	49.273	-0.003	-0.003	0.000	0.000	0.000	0.000
189	H	226	VAL	0	0.091	0.050	45.858	0.003	0.003	0.000	0.000	0.000	0.000
190	H	227	SER	0	0.005	0.004	48.709	0.001	0.001	0.000	0.000	0.000	0.000
191	H	228	LEU	0	-0.022	-0.035	47.875	-0.004	-0.004	0.000	0.000	0.000	0.000
192	H	229	ALA	0	0.031	0.014	47.323	-0.002	-0.002	0.000	0.000	0.000	0.000
193	H	230	ASP	-1	-0.780	-0.892	44.406	-0.095	-0.095	0.000	0.000	0.000	0.000
194	H	231	ARG	1	0.869	0.933	43.096	0.098	0.098	0.000	0.000	0.000	0.000
195	H	232	GLU	-1	-0.977	-0.998	42.666	-0.090	-0.090	0.000	0.000	0.000	0.000
196	H	233	VAL	0	0.016	0.031	39.045	-0.004	-0.004	0.000	0.000	0.000	0.000
197	H	234	ILE	0	0.054	0.004	37.763	-0.007	-0.007	0.000	0.000	0.000	0.000
198	H	235	SER	0	-0.033	-0.007	37.190	-0.011	-0.011	0.000	0.000	0.000	0.000
199	H	236	ARG	1	0.861	0.943	37.124	0.096	0.096	0.000	0.000	0.000	0.000
200	H	237	LEU	0	0.013	0.017	33.845	-0.008	-0.008	0.000	0.000	0.000	0.000
201	H	238	ARG	1	0.937	0.984	32.765	0.178	0.178	0.000	0.000	0.000	0.000
202	H	239	ASN	0	-0.045	-0.037	32.140	-0.022	-0.022	0.000	0.000	0.000	0.000
203	H	240	CYS	0	-0.012	0.007	31.435	-0.005	-0.005	0.000	0.000	0.000	0.000
204	H	241	ILE	0	0.027	0.019	27.442	-0.008	-0.008	0.000	0.000	0.000	0.000
205	H	242	ILE	0	0.001	-0.004	26.775	-0.022	-0.022	0.000	0.000	0.000	0.000
206	H	243	SER	0	0.060	0.074	25.837	-0.025	-0.025	0.000	0.000	0.000	0.000
207	H	244	LEU	0	0.119	0.057	23.444	-0.017	-0.017	0.000	0.000	0.000	0.000
208	H	245	VAL	0	0.026	0.024	21.765	-0.030	-0.030	0.000	0.000	0.000	0.000
209	H	246	THR	0	-0.092	-0.106	21.364	-0.034	-0.034	0.000	0.000	0.000	0.000
210	H	247	GLN	0	-0.082	-0.055	21.727	-0.025	-0.025	0.000	0.000	0.000	0.000
211	H	248	ARG	1	0.879	0.940	16.395	0.384	0.384	0.000	0.000	0.000	0.000
212	H	249	MET	0	0.000	0.020	17.574	0.006	0.006	0.000	0.000	0.000	0.000
213	H	250	MET	0	-0.095	-0.046	17.207	-0.029	-0.029	0.000	0.000	0.000	0.000
214	H	251	LEU	0	0.003	-0.010	19.902	0.020	0.020	0.000	0.000	0.000	0.000
215	H	252	TYR	0	0.000	-0.015	20.341	-0.034	-0.034	0.000	0.000	0.000	0.000
216	H	253	ASP	-1	-0.667	-0.817	25.050	-0.147	-0.147	0.000	0.000	0.000	0.000
217	H	254	THR	0	0.017	-0.038	26.485	0.002	0.002	0.000	0.000	0.000	0.000
218	H	255	SER	0	-0.080	-0.012	23.149	0.013	0.013	0.000	0.000	0.000	0.000
219	H	256	ILE	0	-0.007	-0.073	25.852	0.006	0.006	0.000	0.000	0.000	0.000
220	H	257	LEU	0	-0.048	-0.010	28.263	0.007	0.007	0.000	0.000	0.000	0.000
221	H	258	TYR	0	0.100	0.056	28.022	0.010	0.010	0.000	0.000	0.000	0.000
222	H	259	CYS	0	-0.058	0.015	27.340	0.000	0.000	0.000	0.000	0.000	0.000
223	H	260	TYR	0	-0.024	0.000	29.362	0.002	0.002	0.000	0.000	0.000	0.000
224	H	261	GLU	-1	-0.848	-0.949	32.166	-0.072	-0.072	0.000	0.000	0.000	0.000
225	H	262	ALA	0	-0.003	0.001	31.076	0.007	0.007	0.000	0.000	0.000	0.000
226	H	263	SER	0	-0.053	-0.039	33.173	-0.001	-0.001	0.000	0.000	0.000	0.000
227	H	264	LEU	0	-0.097	-0.045	35.708	0.003	0.003	0.000	0.000	0.000	0.000
228	H	265	PRO	0	0.021	0.017	35.885	0.003	0.003	0.000	0.000	0.000	0.000
229	H	266	HIS	0	0.059	0.019	33.896	-0.001	-0.001	0.000	0.000	0.000	0.000
230	H	267	GLN	0	0.046	0.016	38.311	-0.012	-0.012	0.000	0.000	0.000	0.000
231	H	268	ILE	0	0.010	0.001	39.583	-0.002	-0.002	0.000	0.000	0.000	0.000
232	H	269	LYS	1	0.902	0.938	38.598	0.084	0.084	0.000	0.000	0.000	0.000
233	H	270	ASP	-1	-0.982	-0.965	37.698	-0.117	-0.117	0.000	0.000	0.000	0.000
234	H	271	ILE	0	0.014	-0.006	32.646	0.003	0.003	0.000	0.000	0.000	0.000
235	H	272	LEU	0	-0.023	0.003	34.513	-0.012	-0.012	0.000	0.000	0.000	0.000
236	H	273	LYS	1	0.946	0.904	30.295	0.226	0.226	0.000	0.000	0.000	0.000
237	H	274	PRO	0	-0.049	-0.016	29.915	-0.008	-0.008	0.000	0.000	0.000	0.000
238	H	275	GLU	-1	-0.790	-0.917	30.276	-0.131	-0.131	0.000	0.000	0.000	0.000
239	H	276	ILE	0	0.031	0.030	31.813	0.003	0.003	0.000	0.000	0.000	0.000
240	H	277	MET	0	-0.056	0.032	27.772	0.001	0.001	0.000	0.000	0.000	0.000
241	H	278	GLU	-1	-0.988	-0.976	27.365	-0.117	-0.117	0.000	0.000	0.000	0.000
242	H	279	GLU	-1	-0.876	-0.950	27.500	-0.055	-0.055	0.000	0.000	0.000	0.000
243	H	280	ILE	0	0.002	0.024	29.137	0.003	0.003	0.000	0.000	0.000	0.000
244	H	281	VAL	0	-0.018	0.019	22.996	0.003	0.003	0.000	0.000	0.000	0.000
245	H	282	MET	0	-0.021	0.007	25.775	0.010	0.010	0.000	0.000	0.000	0.000
246	H	283	GLU	-1	-0.883	-0.956	26.769	-0.047	-0.047	0.000	0.000	0.000	0.000
247	H	284	THR	0	-0.038	-0.033	25.995	0.002	0.002	0.000	0.000	0.000	0.000
248	H	285	ARG	1	0.905	0.946	19.499	0.058	0.058	0.000	0.000	0.000	0.000
249	H	286	GLN	0	0.007	0.003	24.736	0.016	0.016	0.000	0.000	0.000	0.000
250	H	287	ARG	1	0.879	0.966	27.363	0.065	0.065	0.000	0.000	0.000	0.000
251	H	288	LEU	0	-0.047	-0.025	24.440	0.001	0.001	0.000	0.000	0.000	0.000
252	H	289	LEU	0	-0.017	-0.018	20.764	0.006	0.006	0.000	0.000	0.000	0.000
253	H	290	GLU	-1	-0.984	-0.973	23.963	0.027	0.027	0.000	0.000	0.000	0.000
254	H	291	GLN	0	-0.053	-0.020	25.893	0.000	0.000	0.000	0.000	0.000	0.000
255	H	292	GLU	-1	-1.037	-1.020	20.970	-0.042	-0.042	0.000	0.000	0.000	0.000
256	H	293	GLY	0	-0.051	-0.022	23.065	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:25:HIS)