FMO DATABASE

FMODB ID: R8ZL8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3110077.523672
FMO2-HF: Nuclear repulsion	3008924.867957
FMO2-HF: Total energy	-101152.655714
FMO2-MP2: Total energy	-101443.737841

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.
-19.766	-13.901	8.841	-6.562	-8.145	-0.037

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 : 0.029 / q_NPA : 0.015

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	-0.021	0.001	1.999	-14.123	-12.041	7.632	-4.558	-5.157	-0.028
4	H	28	VAL	0	-0.001	0.001	4.105	1.748	1.960	0.000	-0.089	-0.122	0.000
5	H	29	PRO	0	-0.067	-0.034	7.902	-0.006	-0.006	0.000	0.000	0.000	0.000
6	H	30	GLY	0	0.022	0.003	10.528	0.287	0.287	0.000	0.000	0.000	0.000
7	H	31	ASP	-1	-0.816	-0.891	5.698	-4.766	-4.766	0.000	0.000	0.000	0.000
8	H	32	THR	0	-0.002	-0.009	7.409	0.105	0.105	0.000	0.000	0.000	0.000
9	H	33	ILE	0	-0.052	-0.026	5.751	-0.086	-0.086	0.000	0.000	0.000	0.000
10	H	34	THR	0	-0.016	-0.017	7.247	0.094	0.094	0.000	0.000	0.000	0.000
11	H	35	THR	0	-0.009	0.001	9.380	-0.395	-0.395	0.000	0.000	0.000	0.000
12	H	36	ASP	-1	-0.851	-0.929	12.184	0.965	0.965	0.000	0.000	0.000	0.000
13	H	37	THR	0	-0.013	-0.018	15.067	-0.136	-0.136	0.000	0.000	0.000	0.000
14	H	38	GLY	0	-0.016	-0.008	18.073	0.040	0.040	0.000	0.000	0.000	0.000
15	H	39	PHE	0	-0.056	-0.026	10.933	0.007	0.007	0.000	0.000	0.000	0.000
16	H	40	MET	0	0.019	0.034	14.753	-0.015	-0.015	0.000	0.000	0.000	0.000
17	H	41	ARG	1	0.861	0.916	13.082	0.811	0.811	0.000	0.000	0.000	0.000
18	H	42	GLY	0	0.061	0.021	12.783	0.125	0.125	0.000	0.000	0.000	0.000
19	H	43	HIS	0	0.023	0.000	13.639	-0.145	-0.145	0.000	0.000	0.000	0.000
20	H	44	GLY	0	0.070	0.024	12.142	-0.161	-0.161	0.000	0.000	0.000	0.000
21	H	45	THR	0	0.006	0.012	9.398	-0.287	-0.287	0.000	0.000	0.000	0.000
22	H	46	TYR	0	0.001	-0.009	12.189	0.182	0.182	0.000	0.000	0.000	0.000
23	H	47	MET	0	0.017	0.013	13.942	-0.053	-0.053	0.000	0.000	0.000	0.000
24	H	48	GLY	0	0.002	-0.008	16.404	-0.026	-0.026	0.000	0.000	0.000	0.000
25	H	49	GLU	-1	-0.919	-0.953	17.080	-0.294	-0.294	0.000	0.000	0.000	0.000
26	H	50	GLU	-1	-0.890	-0.928	18.920	0.073	0.073	0.000	0.000	0.000	0.000
27	H	51	LYS	1	0.824	0.903	13.431	0.104	0.104	0.000	0.000	0.000	0.000
28	H	52	LEU	0	0.005	0.004	9.941	-0.107	-0.107	0.000	0.000	0.000	0.000
29	H	53	ILE	0	0.001	-0.002	10.325	0.007	0.007	0.000	0.000	0.000	0.000
30	H	54	ALA	0	0.029	0.020	7.519	0.090	0.090	0.000	0.000	0.000	0.000
31	H	55	SER	0	-0.029	-0.026	9.669	0.117	0.117	0.000	0.000	0.000	0.000
32	H	56	VAL	0	-0.036	-0.021	11.572	0.237	0.237	0.000	0.000	0.000	0.000
33	H	57	ALA	0	0.023	0.008	10.270	-0.447	-0.447	0.000	0.000	0.000	0.000
34	H	58	GLY	0	0.032	-0.009	8.779	0.635	0.635	0.000	0.000	0.000	0.000
35	H	59	SER	0	-0.053	-0.024	4.033	-0.633	-0.448	-0.001	-0.051	-0.134	0.000
36	H	60	VAL	0	0.011	-0.001	2.282	0.334	2.213	1.110	-1.022	-1.968	0.000
37	H	61	GLU	-1	-0.844	-0.916	2.964	-7.010	-5.503	0.100	-0.842	-0.764	-0.009
38	H	62	ARG	1	0.919	0.955	5.705	-0.619	-0.619	0.000	0.000	0.000	0.000
39	H	63	VAL	0	0.025	0.012	7.759	0.308	0.308	0.000	0.000	0.000	0.000
40	H	64	ASN	0	-0.009	-0.011	11.001	0.009	0.009	0.000	0.000	0.000	0.000
41	H	65	LYS	1	0.948	0.977	13.619	-0.066	-0.066	0.000	0.000	0.000	0.000
42	H	66	LEU	0	-0.007	0.013	12.951	-0.004	-0.004	0.000	0.000	0.000	0.000
43	H	67	ILE	0	0.010	0.009	7.418	0.006	0.006	0.000	0.000	0.000	0.000
44	H	68	CYS	0	-0.069	-0.035	8.544	0.239	0.239	0.000	0.000	0.000	0.000
45	H	69	VAL	0	0.030	0.026	7.183	-0.515	-0.515	0.000	0.000	0.000	0.000
46	H	70	LYS	1	0.897	0.970	7.711	2.496	2.496	0.000	0.000	0.000	0.000
47	H	71	ALA	0	-0.020	-0.002	9.524	-0.230	-0.230	0.000	0.000	0.000	0.000
48	H	72	LEU	0	0.014	0.010	12.649	0.212	0.212	0.000	0.000	0.000	0.000
49	H	73	LYS	1	0.920	0.952	13.842	1.079	1.079	0.000	0.000	0.000	0.000
50	H	74	THR	0	0.025	0.017	15.658	0.028	0.028	0.000	0.000	0.000	0.000
51	H	75	ARG	1	0.815	0.917	18.002	0.720	0.720	0.000	0.000	0.000	0.000
52	H	76	TYR	0	0.008	-0.043	20.154	-0.066	-0.066	0.000	0.000	0.000	0.000
53	H	77	ILE	0	-0.039	-0.047	17.923	-0.001	-0.001	0.000	0.000	0.000	0.000
54	H	78	GLY	0	0.028	0.044	20.784	-0.034	-0.034	0.000	0.000	0.000	0.000
55	H	79	GLU	-1	-0.974	-0.986	19.340	-0.546	-0.546	0.000	0.000	0.000	0.000
56	H	80	VAL	0	-0.039	-0.027	23.588	0.025	0.025	0.000	0.000	0.000	0.000
57	H	81	GLY	0	0.020	0.026	26.583	-0.005	-0.005	0.000	0.000	0.000	0.000
58	H	82	ASP	-1	-0.791	-0.865	25.390	-0.411	-0.411	0.000	0.000	0.000	0.000
59	H	83	ILE	0	-0.021	-0.007	27.857	0.022	0.022	0.000	0.000	0.000	0.000
60	H	84	VAL	0	-0.006	-0.008	27.483	-0.026	-0.026	0.000	0.000	0.000	0.000
61	H	85	VAL	0	0.017	0.018	30.093	0.023	0.023	0.000	0.000	0.000	0.000
62	H	86	GLY	0	0.021	0.000	31.481	-0.028	-0.028	0.000	0.000	0.000	0.000
63	H	87	ARG	1	0.831	0.908	33.704	0.280	0.280	0.000	0.000	0.000	0.000
64	H	88	ILE	0	-0.066	-0.024	36.253	-0.010	-0.010	0.000	0.000	0.000	0.000
65	H	89	THR	0	0.005	0.000	36.883	-0.007	-0.007	0.000	0.000	0.000	0.000
66	H	90	GLU	-1	-0.797	-0.900	39.972	-0.251	-0.251	0.000	0.000	0.000	0.000
67	H	91	VAL	0	0.000	0.006	41.949	-0.005	-0.005	0.000	0.000	0.000	0.000
68	H	92	GLN	0	0.025	0.014	42.670	-0.002	-0.002	0.000	0.000	0.000	0.000
69	H	93	GLN	0	0.045	0.004	45.861	-0.006	-0.006	0.000	0.000	0.000	0.000
70	H	94	LYS	1	0.890	0.942	45.645	0.159	0.159	0.000	0.000	0.000	0.000
71	H	95	ARG	1	0.882	0.934	38.615	0.235	0.235	0.000	0.000	0.000	0.000
72	H	96	TRP	0	0.038	0.013	40.910	0.004	0.004	0.000	0.000	0.000	0.000
73	H	97	LYS	1	0.848	0.926	37.331	0.272	0.272	0.000	0.000	0.000	0.000
74	H	98	VAL	0	-0.014	-0.014	34.495	0.010	0.010	0.000	0.000	0.000	0.000
75	H	99	GLU	-1	-0.849	-0.889	31.002	-0.409	-0.409	0.000	0.000	0.000	0.000
76	H	100	THR	0	-0.008	-0.024	28.801	-0.001	-0.001	0.000	0.000	0.000	0.000
77	H	101	ASN	0	0.055	0.042	26.094	-0.045	-0.045	0.000	0.000	0.000	0.000
78	H	102	SER	0	0.020	-0.001	24.474	-0.063	-0.063	0.000	0.000	0.000	0.000
79	H	103	ARG	1	0.801	0.910	22.828	0.592	0.592	0.000	0.000	0.000	0.000
80	H	104	LEU	0	-0.027	-0.014	24.509	0.007	0.007	0.000	0.000	0.000	0.000
81	H	105	ASP	-1	-0.823	-0.909	28.068	-0.350	-0.350	0.000	0.000	0.000	0.000
82	H	106	SER	0	-0.019	-0.018	31.400	-0.008	-0.008	0.000	0.000	0.000	0.000
83	H	107	VAL	0	-0.040	-0.019	32.814	0.017	0.017	0.000	0.000	0.000	0.000
84	H	108	LEU	0	0.046	0.046	36.039	0.000	0.000	0.000	0.000	0.000	0.000
85	H	109	LEU	0	0.015	-0.004	38.555	0.003	0.003	0.000	0.000	0.000	0.000
86	H	110	LEU	0	0.007	0.007	41.797	0.002	0.002	0.000	0.000	0.000	0.000
87	H	111	SER	0	-0.053	-0.035	42.091	0.007	0.007	0.000	0.000	0.000	0.000
88	H	112	SER	0	-0.003	0.008	40.639	0.003	0.003	0.000	0.000	0.000	0.000
89	H	113	MET	0	0.003	0.043	41.809	-0.014	-0.014	0.000	0.000	0.000	0.000
90	H	114	ASN	0	0.012	0.020	43.792	0.005	0.005	0.000	0.000	0.000	0.000
91	H	128	GLU	-1	-0.787	-0.911	52.030	-0.144	-0.144	0.000	0.000	0.000	0.000
92	H	129	LEU	0	0.029	-0.003	51.517	-0.005	-0.005	0.000	0.000	0.000	0.000
93	H	130	ALA	0	0.009	0.014	51.763	-0.002	-0.002	0.000	0.000	0.000	0.000
94	H	131	MET	0	-0.021	0.021	47.208	-0.004	-0.004	0.000	0.000	0.000	0.000
95	H	132	ARG	1	0.866	0.909	47.616	0.150	0.150	0.000	0.000	0.000	0.000
96	H	133	GLY	0	0.006	0.019	49.604	-0.001	-0.001	0.000	0.000	0.000	0.000
97	H	134	PHE	0	-0.037	-0.027	46.886	0.001	0.001	0.000	0.000	0.000	0.000
98	H	135	LEU	0	0.014	-0.004	41.023	-0.003	-0.003	0.000	0.000	0.000	0.000
99	H	136	GLN	0	0.006	0.012	45.226	-0.007	-0.007	0.000	0.000	0.000	0.000
100	H	137	GLU	-1	-0.922	-0.978	44.166	-0.189	-0.189	0.000	0.000	0.000	0.000
101	H	138	GLY	0	0.050	0.029	41.515	-0.010	-0.010	0.000	0.000	0.000	0.000
102	H	139	ASP	-1	-0.828	-0.887	41.583	-0.197	-0.197	0.000	0.000	0.000	0.000
103	H	140	LEU	0	-0.022	-0.016	36.035	-0.018	-0.018	0.000	0.000	0.000	0.000
104	H	141	ILE	0	0.005	-0.003	36.947	0.016	0.016	0.000	0.000	0.000	0.000
105	H	142	SER	0	0.009	0.030	34.781	-0.023	-0.023	0.000	0.000	0.000	0.000
106	H	143	ALA	0	-0.053	-0.032	33.904	0.014	0.014	0.000	0.000	0.000	0.000
107	H	144	GLU	-1	-0.804	-0.878	32.969	-0.207	-0.207	0.000	0.000	0.000	0.000
108	H	145	VAL	0	-0.030	-0.016	28.350	0.006	0.006	0.000	0.000	0.000	0.000
109	H	146	GLN	0	-0.069	-0.040	31.456	0.022	0.022	0.000	0.000	0.000	0.000
110	H	147	ALA	0	0.021	0.007	30.117	0.005	0.005	0.000	0.000	0.000	0.000
111	H	148	VAL	0	0.036	0.029	25.504	-0.004	-0.004	0.000	0.000	0.000	0.000
112	H	149	PHE	0	0.018	0.015	27.630	-0.002	-0.002	0.000	0.000	0.000	0.000
113	H	150	SER	0	-0.047	-0.027	28.057	-0.018	-0.018	0.000	0.000	0.000	0.000
114	H	151	ASP	-1	-0.869	-0.937	29.072	-0.330	-0.330	0.000	0.000	0.000	0.000
115	H	152	GLY	0	-0.012	-0.001	28.044	-0.005	-0.005	0.000	0.000	0.000	0.000
116	H	153	ALA	0	-0.011	-0.007	28.386	-0.036	-0.036	0.000	0.000	0.000	0.000
117	H	154	VAL	0	0.008	-0.002	28.286	-0.005	-0.005	0.000	0.000	0.000	0.000
118	H	155	SER	0	-0.033	-0.020	30.297	0.019	0.019	0.000	0.000	0.000	0.000
119	H	156	LEU	0	0.016	-0.001	31.567	-0.005	-0.005	0.000	0.000	0.000	0.000
120	H	157	HIS	0	-0.064	-0.044	34.869	0.022	0.022	0.000	0.000	0.000	0.000
121	H	158	THR	0	-0.012	-0.019	36.980	-0.004	-0.004	0.000	0.000	0.000	0.000
122	H	159	ARG	1	0.805	0.857	37.448	0.184	0.184	0.000	0.000	0.000	0.000
123	H	160	SER	0	-0.007	0.013	40.087	0.008	0.008	0.000	0.000	0.000	0.000
124	H	161	LEU	0	0.050	0.007	40.830	-0.010	-0.010	0.000	0.000	0.000	0.000
125	H	162	LYS	1	0.877	0.947	36.249	0.162	0.162	0.000	0.000	0.000	0.000
126	H	163	TYR	0	-0.056	-0.024	34.029	-0.009	-0.009	0.000	0.000	0.000	0.000
127	H	164	GLY	0	0.123	0.050	37.638	0.005	0.005	0.000	0.000	0.000	0.000
128	H	165	LYS	1	0.796	0.893	39.519	0.174	0.174	0.000	0.000	0.000	0.000
129	H	166	LEU	0	-0.015	0.000	37.757	0.008	0.008	0.000	0.000	0.000	0.000
130	H	167	GLY	0	0.016	-0.006	41.534	-0.004	-0.004	0.000	0.000	0.000	0.000
131	H	168	GLN	0	0.031	0.009	41.469	0.011	0.011	0.000	0.000	0.000	0.000
132	H	169	GLY	0	0.021	0.013	40.725	0.004	0.004	0.000	0.000	0.000	0.000
133	H	170	VAL	0	-0.042	-0.002	35.610	-0.012	-0.012	0.000	0.000	0.000	0.000
134	H	171	LEU	0	0.013	0.022	34.065	-0.005	-0.005	0.000	0.000	0.000	0.000
135	H	172	VAL	0	-0.031	-0.024	28.794	0.001	0.001	0.000	0.000	0.000	0.000
136	H	173	GLN	0	0.043	0.032	28.470	-0.033	-0.033	0.000	0.000	0.000	0.000
137	H	174	VAL	0	-0.001	-0.004	23.736	-0.002	-0.002	0.000	0.000	0.000	0.000
138	H	175	SER	0	0.010	0.000	19.423	0.004	0.004	0.000	0.000	0.000	0.000
139	H	176	PRO	0	0.018	0.003	20.066	0.018	0.018	0.000	0.000	0.000	0.000
140	H	177	SER	0	-0.005	0.002	15.848	0.048	0.048	0.000	0.000	0.000	0.000
141	H	178	LEU	0	-0.061	-0.022	17.376	-0.018	-0.018	0.000	0.000	0.000	0.000
142	H	179	VAL	0	0.047	0.037	19.352	0.071	0.071	0.000	0.000	0.000	0.000
143	H	180	LYS	1	0.947	0.952	17.216	0.412	0.412	0.000	0.000	0.000	0.000
144	H	181	ARG	1	0.942	0.959	19.856	0.241	0.241	0.000	0.000	0.000	0.000
145	H	182	GLN	0	0.079	0.035	22.980	0.036	0.036	0.000	0.000	0.000	0.000
146	H	183	LYS	1	0.922	0.949	25.393	0.157	0.157	0.000	0.000	0.000	0.000
147	H	184	THR	0	-0.052	-0.024	25.474	0.013	0.013	0.000	0.000	0.000	0.000
148	H	185	HIS	0	0.018	0.035	26.614	0.016	0.016	0.000	0.000	0.000	0.000
149	H	186	PHE	0	-0.044	-0.046	28.920	0.015	0.015	0.000	0.000	0.000	0.000
150	H	187	HIS	0	-0.018	-0.012	28.132	0.004	0.004	0.000	0.000	0.000	0.000
151	H	188	ASP	-1	-0.774	-0.862	33.604	-0.173	-0.173	0.000	0.000	0.000	0.000
152	H	189	LEU	0	-0.035	-0.032	31.581	0.004	0.004	0.000	0.000	0.000	0.000
153	H	190	PRO	0	0.002	0.020	35.844	0.001	0.001	0.000	0.000	0.000	0.000
154	H	191	CYS	0	-0.058	-0.026	36.176	-0.001	-0.001	0.000	0.000	0.000	0.000
155	H	192	GLY	0	0.023	0.017	38.333	0.000	0.000	0.000	0.000	0.000	0.000
156	H	193	ALA	0	-0.005	-0.001	38.659	0.001	0.001	0.000	0.000	0.000	0.000
157	H	194	SER	0	-0.039	-0.019	36.859	0.007	0.007	0.000	0.000	0.000	0.000
158	H	195	VAL	0	0.009	0.001	31.423	-0.007	-0.007	0.000	0.000	0.000	0.000
159	H	196	ILE	0	0.018	0.024	32.028	0.002	0.002	0.000	0.000	0.000	0.000
160	H	197	LEU	0	0.020	0.011	25.255	-0.010	-0.010	0.000	0.000	0.000	0.000
161	H	198	GLY	0	0.016	0.011	28.112	0.021	0.021	0.000	0.000	0.000	0.000
162	H	199	ASN	0	-0.064	-0.050	23.660	-0.021	-0.021	0.000	0.000	0.000	0.000
163	H	200	ASN	0	0.024	-0.022	23.236	-0.033	-0.033	0.000	0.000	0.000	0.000
164	H	201	GLY	0	-0.002	0.008	24.433	0.003	0.003	0.000	0.000	0.000	0.000
165	H	202	PHE	0	-0.023	-0.012	25.171	0.015	0.015	0.000	0.000	0.000	0.000
166	H	203	ILE	0	-0.016	0.002	26.345	0.002	0.002	0.000	0.000	0.000	0.000
167	H	204	TRP	0	0.016	0.003	30.288	0.004	0.004	0.000	0.000	0.000	0.000
168	H	205	ILE	0	-0.014	-0.011	32.604	0.002	0.002	0.000	0.000	0.000	0.000
169	H	206	TYR	0	-0.067	-0.050	35.904	-0.003	-0.003	0.000	0.000	0.000	0.000
170	H	207	PRO	0	0.066	0.031	39.769	-0.001	-0.001	0.000	0.000	0.000	0.000
171	H	208	THR	0	0.002	-0.010	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
172	H	209	PRO	0	-0.010	0.002	42.378	0.004	0.004	0.000	0.000	0.000	0.000
173	H	210	GLU	-1	-0.902	-0.956	45.378	-0.103	-0.103	0.000	0.000	0.000	0.000
174	H	211	HIS	0	-0.038	-0.011	46.374	0.007	0.007	0.000	0.000	0.000	0.000
175	H	212	LYS	1	0.776	0.879	49.660	0.092	0.092	0.000	0.000	0.000	0.000
176	H	213	GLU	-1	-0.879	-0.935	49.761	-0.084	-0.084	0.000	0.000	0.000	0.000
177	H	214	GLU	-1	-0.899	-0.941	49.541	-0.100	-0.100	0.000	0.000	0.000	0.000
178	H	215	GLU	-1	-0.808	-0.895	43.538	-0.149	-0.149	0.000	0.000	0.000	0.000
179	H	216	ALA	0	-0.012	-0.018	47.067	0.005	0.005	0.000	0.000	0.000	0.000
180	H	217	GLY	0	0.019	0.012	47.080	-0.007	-0.007	0.000	0.000	0.000	0.000
181	H	218	GLY	0	-0.024	-0.017	47.201	0.002	0.002	0.000	0.000	0.000	0.000
182	H	219	PHE	0	-0.029	-0.027	47.134	-0.003	-0.003	0.000	0.000	0.000	0.000
183	H	220	ILE	0	-0.037	-0.038	48.244	-0.002	-0.002	0.000	0.000	0.000	0.000
184	H	221	ALA	0	0.028	0.012	47.518	0.001	0.001	0.000	0.000	0.000	0.000
185	H	222	ASN	0	0.021	0.026	44.917	-0.002	-0.002	0.000	0.000	0.000	0.000
186	H	223	LEU	0	-0.075	-0.024	47.844	-0.004	-0.004	0.000	0.000	0.000	0.000
187	H	224	GLU	-1	-0.916	-0.961	50.371	-0.118	-0.118	0.000	0.000	0.000	0.000
188	H	225	PRO	0	-0.049	-0.017	49.925	-0.006	-0.006	0.000	0.000	0.000	0.000
189	H	226	VAL	0	0.102	0.052	46.278	0.003	0.003	0.000	0.000	0.000	0.000
190	H	227	SER	0	0.026	-0.010	48.951	-0.001	-0.001	0.000	0.000	0.000	0.000
191	H	228	LEU	0	-0.012	-0.029	47.776	-0.006	-0.006	0.000	0.000	0.000	0.000
192	H	229	ALA	0	0.016	0.018	46.904	-0.005	-0.005	0.000	0.000	0.000	0.000
193	H	230	ASP	-1	-0.772	-0.865	44.230	-0.132	-0.132	0.000	0.000	0.000	0.000
194	H	231	ARG	1	0.819	0.903	42.874	0.135	0.135	0.000	0.000	0.000	0.000
195	H	232	GLU	-1	-0.826	-0.907	42.514	-0.144	-0.144	0.000	0.000	0.000	0.000
196	H	233	VAL	0	0.022	0.033	39.260	-0.008	-0.008	0.000	0.000	0.000	0.000
197	H	234	ILE	0	0.018	0.000	38.159	-0.013	-0.013	0.000	0.000	0.000	0.000
198	H	235	SER	0	-0.063	-0.020	37.497	-0.019	-0.019	0.000	0.000	0.000	0.000
199	H	236	ARG	1	0.878	0.926	36.707	0.151	0.151	0.000	0.000	0.000	0.000
200	H	237	LEU	0	0.022	0.009	33.628	-0.013	-0.013	0.000	0.000	0.000	0.000
201	H	238	ARG	1	0.883	0.954	32.801	0.261	0.261	0.000	0.000	0.000	0.000
202	H	239	ASN	0	-0.052	-0.048	32.176	-0.033	-0.033	0.000	0.000	0.000	0.000
203	H	240	CYS	0	0.023	0.029	30.392	-0.007	-0.007	0.000	0.000	0.000	0.000
204	H	241	ILE	0	0.014	0.017	27.637	-0.019	-0.019	0.000	0.000	0.000	0.000
205	H	242	ILE	0	-0.020	-0.021	26.873	-0.034	-0.034	0.000	0.000	0.000	0.000
206	H	243	SER	0	0.030	0.020	26.322	-0.034	-0.034	0.000	0.000	0.000	0.000
207	H	244	LEU	0	0.032	0.014	23.321	-0.033	-0.033	0.000	0.000	0.000	0.000
208	H	245	VAL	0	0.010	0.005	21.969	-0.051	-0.051	0.000	0.000	0.000	0.000
209	H	246	THR	0	-0.070	-0.044	21.522	-0.066	-0.066	0.000	0.000	0.000	0.000
210	H	247	GLN	0	0.010	-0.011	21.550	-0.028	-0.028	0.000	0.000	0.000	0.000
211	H	248	ARG	1	0.844	0.929	16.263	0.681	0.681	0.000	0.000	0.000	0.000
212	H	249	MET	0	0.004	0.019	17.305	-0.050	-0.050	0.000	0.000	0.000	0.000
213	H	250	MET	0	-0.064	-0.018	16.153	0.000	0.000	0.000	0.000	0.000	0.000
214	H	251	LEU	0	0.039	0.020	19.983	0.044	0.044	0.000	0.000	0.000	0.000
215	H	252	TYR	0	0.010	-0.021	20.762	-0.040	-0.040	0.000	0.000	0.000	0.000
216	H	253	ASP	-1	-0.732	-0.828	25.129	-0.215	-0.215	0.000	0.000	0.000	0.000
217	H	254	THR	0	0.034	-0.019	26.485	0.000	0.000	0.000	0.000	0.000	0.000
218	H	255	SER	0	-0.047	0.000	23.638	-0.001	-0.001	0.000	0.000	0.000	0.000
219	H	256	ILE	0	0.013	-0.030	25.817	-0.001	-0.001	0.000	0.000	0.000	0.000
220	H	257	LEU	0	-0.013	0.000	28.449	0.011	0.011	0.000	0.000	0.000	0.000
221	H	258	TYR	0	0.032	0.016	27.762	0.010	0.010	0.000	0.000	0.000	0.000
222	H	259	CYS	0	-0.009	0.012	27.585	0.000	0.000	0.000	0.000	0.000	0.000
223	H	260	TYR	0	-0.048	-0.040	29.551	0.005	0.005	0.000	0.000	0.000	0.000
224	H	261	GLU	-1	-0.892	-0.952	32.506	-0.115	-0.115	0.000	0.000	0.000	0.000
225	H	262	ALA	0	-0.004	0.002	30.673	0.013	0.013	0.000	0.000	0.000	0.000
226	H	263	SER	0	-0.003	-0.008	32.813	0.000	0.000	0.000	0.000	0.000	0.000
227	H	264	LEU	0	-0.078	-0.020	35.739	0.006	0.006	0.000	0.000	0.000	0.000
228	H	265	PRO	0	0.030	0.021	35.906	0.006	0.006	0.000	0.000	0.000	0.000
229	H	266	HIS	0	0.007	0.006	33.743	-0.002	-0.002	0.000	0.000	0.000	0.000
230	H	267	GLN	0	0.004	-0.016	37.723	-0.016	-0.016	0.000	0.000	0.000	0.000
231	H	268	ILE	0	-0.007	0.006	39.366	0.000	0.000	0.000	0.000	0.000	0.000
232	H	269	LYS	1	0.850	0.914	38.453	0.128	0.128	0.000	0.000	0.000	0.000
233	H	270	ASP	-1	-0.945	-0.963	37.869	-0.180	-0.180	0.000	0.000	0.000	0.000
234	H	271	ILE	0	-0.001	-0.009	32.625	0.001	0.001	0.000	0.000	0.000	0.000
235	H	272	LEU	0	0.004	0.008	34.607	-0.017	-0.017	0.000	0.000	0.000	0.000
236	H	273	LYS	1	0.949	0.956	30.536	0.329	0.329	0.000	0.000	0.000	0.000
237	H	274	PRO	0	-0.021	-0.002	29.494	-0.018	-0.018	0.000	0.000	0.000	0.000
238	H	275	GLU	-1	-0.829	-0.934	29.898	-0.233	-0.233	0.000	0.000	0.000	0.000
239	H	276	ILE	0	-0.007	0.010	31.877	0.008	0.008	0.000	0.000	0.000	0.000
240	H	277	MET	0	-0.064	-0.017	27.611	0.002	0.002	0.000	0.000	0.000	0.000
241	H	278	GLU	-1	-0.958	-0.964	26.106	-0.273	-0.273	0.000	0.000	0.000	0.000
242	H	279	GLU	-1	-0.856	-0.935	26.805	-0.153	-0.153	0.000	0.000	0.000	0.000
243	H	280	ILE	0	-0.016	0.007	28.776	0.004	0.004	0.000	0.000	0.000	0.000
244	H	281	VAL	0	-0.025	-0.007	22.635	0.003	0.003	0.000	0.000	0.000	0.000
245	H	282	MET	0	0.038	0.039	24.190	-0.001	-0.001	0.000	0.000	0.000	0.000
246	H	283	GLU	-1	-0.911	-0.959	26.142	-0.113	-0.113	0.000	0.000	0.000	0.000
247	H	284	THR	0	-0.060	-0.044	25.424	0.009	0.009	0.000	0.000	0.000	0.000
248	H	285	ARG	1	0.898	0.940	19.096	0.251	0.251	0.000	0.000	0.000	0.000
249	H	286	GLN	0	-0.045	-0.024	24.091	0.031	0.031	0.000	0.000	0.000	0.000
250	H	287	ARG	1	0.951	0.968	26.416	0.132	0.132	0.000	0.000	0.000	0.000
251	H	288	LEU	0	-0.028	-0.022	23.395	0.005	0.005	0.000	0.000	0.000	0.000
252	H	289	LEU	0	-0.015	-0.005	20.224	0.009	0.009	0.000	0.000	0.000	0.000
253	H	290	GLU	-1	-0.973	-0.978	23.488	-0.015	-0.015	0.000	0.000	0.000	0.000
254	H	291	GLN	0	-0.074	-0.032	25.995	0.009	0.009	0.000	0.000	0.000	0.000
255	H	292	GLU	-1	-1.020	-1.003	20.757	-0.148	-0.148	0.000	0.000	0.000	0.000
256	H	293	GLY	0	-0.070	-0.036	22.939	0.033	0.033	0.000	0.000	0.000	0.000

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