FMO DATABASE

FMODB ID: ZVJZN

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	OptHSide
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	-3111812.984643
FMO2-HF: Nuclear repulsion	3010663.759807
FMO2-HF: Total energy	-101149.224836
FMO2-MP2: Total energy	-101440.869296

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.
-16.707	-8.837	9.443	-7.014	-10.302	-0.026

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 : 0.037 / q_NPA : 0.018

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	-0.038	-0.018	1.944	-8.582	-5.168	5.238	-3.510	-5.143	-0.009
4	H	28	VAL	0	0.041	0.034	4.042	1.243	1.494	0.000	-0.095	-0.156	-0.001
5	H	29	PRO	0	-0.053	-0.022	7.846	0.085	0.085	0.000	0.000	0.000	0.000
6	H	30	GLY	0	-0.007	-0.029	10.280	0.244	0.244	0.000	0.000	0.000	0.000
7	H	31	ASP	-1	-0.861	-0.925	6.022	-3.346	-3.346	0.000	0.000	0.000	0.000
8	H	32	THR	0	0.020	-0.006	7.203	0.241	0.241	0.000	0.000	0.000	0.000
9	H	33	ILE	0	-0.086	-0.035	6.025	0.170	0.170	0.000	0.000	0.000	0.000
10	H	34	THR	0	-0.019	-0.013	6.803	0.176	0.176	0.000	0.000	0.000	0.000
11	H	35	THR	0	-0.016	-0.009	9.026	-0.396	-0.396	0.000	0.000	0.000	0.000
12	H	36	ASP	-1	-0.852	-0.926	12.164	1.043	1.043	0.000	0.000	0.000	0.000
13	H	37	THR	0	-0.018	-0.017	14.973	-0.138	-0.138	0.000	0.000	0.000	0.000
14	H	38	GLY	0	-0.032	-0.013	17.184	0.040	0.040	0.000	0.000	0.000	0.000
15	H	39	PHE	0	-0.054	-0.027	10.689	-0.033	-0.033	0.000	0.000	0.000	0.000
16	H	40	MET	0	0.041	0.061	14.443	-0.022	-0.022	0.000	0.000	0.000	0.000
17	H	41	ARG	1	0.867	0.922	12.938	0.709	0.709	0.000	0.000	0.000	0.000
18	H	42	GLY	0	0.078	0.025	12.560	0.104	0.104	0.000	0.000	0.000	0.000
19	H	43	HIS	0	-0.001	-0.014	13.874	-0.064	-0.064	0.000	0.000	0.000	0.000
20	H	44	GLY	0	0.072	0.018	12.292	-0.164	-0.164	0.000	0.000	0.000	0.000
21	H	45	THR	0	-0.025	-0.004	9.131	-0.213	-0.213	0.000	0.000	0.000	0.000
22	H	46	TYR	0	0.012	-0.008	12.114	0.145	0.145	0.000	0.000	0.000	0.000
23	H	47	MET	0	0.032	0.012	13.782	-0.008	-0.008	0.000	0.000	0.000	0.000
24	H	48	GLY	0	-0.022	-0.006	16.124	-0.008	-0.008	0.000	0.000	0.000	0.000
25	H	49	GLU	-1	-0.921	-0.956	17.018	-0.204	-0.204	0.000	0.000	0.000	0.000
26	H	50	GLU	-1	-0.893	-0.936	18.949	0.129	0.129	0.000	0.000	0.000	0.000
27	H	51	LYS	1	0.845	0.922	13.404	0.017	0.017	0.000	0.000	0.000	0.000
28	H	52	LEU	0	0.013	0.002	9.749	-0.093	-0.093	0.000	0.000	0.000	0.000
29	H	53	ILE	0	0.025	0.010	10.372	0.022	0.022	0.000	0.000	0.000	0.000
30	H	54	ALA	0	-0.020	0.010	7.936	0.003	0.003	0.000	0.000	0.000	0.000
31	H	55	SER	0	-0.002	-0.004	10.047	0.028	0.028	0.000	0.000	0.000	0.000
32	H	56	VAL	0	-0.017	-0.004	12.391	0.109	0.109	0.000	0.000	0.000	0.000
33	H	57	ALA	0	0.025	0.004	10.585	-0.361	-0.361	0.000	0.000	0.000	0.000
34	H	58	GLY	0	-0.010	-0.041	9.337	0.417	0.417	0.000	0.000	0.000	0.000
35	H	59	SER	0	-0.077	-0.041	4.474	-0.346	-0.196	-0.001	-0.034	-0.115	0.000
36	H	60	VAL	0	-0.001	-0.013	2.011	-0.661	1.131	3.610	-1.979	-3.424	0.003
37	H	61	GLU	-1	-0.818	-0.908	2.558	-9.930	-7.750	0.597	-1.389	-1.389	-0.019
38	H	62	ARG	1	0.935	0.966	5.213	-0.707	-0.624	-0.001	-0.007	-0.075	0.000
39	H	63	VAL	0	0.031	0.013	7.354	0.357	0.357	0.000	0.000	0.000	0.000
40	H	64	ASN	0	-0.008	-0.007	10.518	0.023	0.023	0.000	0.000	0.000	0.000
41	H	65	LYS	1	0.945	0.970	12.604	-0.116	-0.116	0.000	0.000	0.000	0.000
42	H	66	LEU	0	-0.015	0.000	12.842	0.007	0.007	0.000	0.000	0.000	0.000
43	H	67	ILE	0	-0.026	-0.006	7.551	-0.052	-0.052	0.000	0.000	0.000	0.000
44	H	68	CYS	0	-0.023	-0.004	8.620	0.247	0.247	0.000	0.000	0.000	0.000
45	H	69	VAL	0	-0.001	0.018	7.506	-0.392	-0.392	0.000	0.000	0.000	0.000
46	H	70	LYS	1	0.925	0.994	7.270	2.553	2.553	0.000	0.000	0.000	0.000
47	H	71	ALA	0	-0.011	-0.003	9.082	-0.299	-0.299	0.000	0.000	0.000	0.000
48	H	72	LEU	0	0.024	0.018	12.195	0.193	0.193	0.000	0.000	0.000	0.000
49	H	73	LYS	1	0.942	0.967	13.845	1.006	1.006	0.000	0.000	0.000	0.000
50	H	74	THR	0	0.022	0.016	15.466	0.038	0.038	0.000	0.000	0.000	0.000
51	H	75	ARG	1	0.873	0.932	18.006	0.702	0.702	0.000	0.000	0.000	0.000
52	H	76	TYR	0	0.026	-0.044	20.069	-0.054	-0.054	0.000	0.000	0.000	0.000
53	H	77	ILE	0	-0.077	-0.064	17.953	-0.005	-0.005	0.000	0.000	0.000	0.000
54	H	78	GLY	0	0.033	0.044	20.622	-0.037	-0.037	0.000	0.000	0.000	0.000
55	H	79	GLU	-1	-0.980	-0.988	19.051	-0.553	-0.553	0.000	0.000	0.000	0.000
56	H	80	VAL	0	-0.042	-0.020	23.220	0.024	0.024	0.000	0.000	0.000	0.000
57	H	81	GLY	0	0.021	0.032	26.310	-0.006	-0.006	0.000	0.000	0.000	0.000
58	H	82	ASP	-1	-0.777	-0.869	24.973	-0.433	-0.433	0.000	0.000	0.000	0.000
59	H	83	ILE	0	-0.021	-0.004	27.845	0.022	0.022	0.000	0.000	0.000	0.000
60	H	84	VAL	0	0.008	0.003	27.071	-0.027	-0.027	0.000	0.000	0.000	0.000
61	H	85	VAL	0	-0.009	-0.013	29.929	0.020	0.020	0.000	0.000	0.000	0.000
62	H	86	GLY	0	0.014	0.007	31.602	-0.026	-0.026	0.000	0.000	0.000	0.000
63	H	87	ARG	1	0.879	0.947	33.763	0.272	0.272	0.000	0.000	0.000	0.000
64	H	88	ILE	0	-0.094	-0.015	36.099	-0.011	-0.011	0.000	0.000	0.000	0.000
65	H	89	THR	0	-0.020	-0.015	36.408	-0.005	-0.005	0.000	0.000	0.000	0.000
66	H	90	GLU	-1	-0.805	-0.909	39.390	-0.232	-0.232	0.000	0.000	0.000	0.000
67	H	91	VAL	0	-0.016	0.003	41.115	-0.008	-0.008	0.000	0.000	0.000	0.000
68	H	92	GLN	0	0.013	0.004	42.363	0.001	0.001	0.000	0.000	0.000	0.000
69	H	93	GLN	0	0.076	0.020	45.300	-0.006	-0.006	0.000	0.000	0.000	0.000
70	H	94	LYS	1	0.887	0.943	45.617	0.149	0.149	0.000	0.000	0.000	0.000
71	H	95	ARG	1	0.874	0.939	38.303	0.226	0.226	0.000	0.000	0.000	0.000
72	H	96	TRP	0	0.065	0.031	40.768	0.005	0.005	0.000	0.000	0.000	0.000
73	H	97	LYS	1	0.877	0.925	37.519	0.253	0.253	0.000	0.000	0.000	0.000
74	H	98	VAL	0	-0.036	-0.009	34.371	0.009	0.009	0.000	0.000	0.000	0.000
75	H	99	GLU	-1	-0.887	-0.937	30.909	-0.399	-0.399	0.000	0.000	0.000	0.000
76	H	100	THR	0	0.009	0.006	28.446	0.010	0.010	0.000	0.000	0.000	0.000
77	H	101	ASN	0	0.050	0.019	25.624	-0.038	-0.038	0.000	0.000	0.000	0.000
78	H	102	SER	0	-0.008	-0.017	24.121	-0.051	-0.051	0.000	0.000	0.000	0.000
79	H	103	ARG	1	0.830	0.951	21.910	0.615	0.615	0.000	0.000	0.000	0.000
80	H	104	LEU	0	0.006	-0.017	23.918	0.015	0.015	0.000	0.000	0.000	0.000
81	H	105	ASP	-1	-0.840	-0.894	27.482	-0.351	-0.351	0.000	0.000	0.000	0.000
82	H	106	SER	0	0.032	-0.015	30.865	0.010	0.010	0.000	0.000	0.000	0.000
83	H	107	VAL	0	-0.002	-0.001	32.508	0.017	0.017	0.000	0.000	0.000	0.000
84	H	108	LEU	0	0.043	0.043	35.901	-0.001	-0.001	0.000	0.000	0.000	0.000
85	H	109	LEU	0	0.003	-0.008	38.065	0.005	0.005	0.000	0.000	0.000	0.000
86	H	110	LEU	0	-0.009	-0.013	41.368	0.001	0.001	0.000	0.000	0.000	0.000
87	H	111	SER	0	-0.016	-0.004	41.544	0.006	0.006	0.000	0.000	0.000	0.000
88	H	112	SER	0	-0.025	-0.003	40.250	0.001	0.001	0.000	0.000	0.000	0.000
89	H	113	MET	0	-0.013	0.028	41.590	-0.014	-0.014	0.000	0.000	0.000	0.000
90	H	114	ASN	0	0.020	0.031	43.691	0.004	0.004	0.000	0.000	0.000	0.000
91	H	128	GLU	-1	-0.848	-0.931	51.593	-0.133	-0.133	0.000	0.000	0.000	0.000
92	H	129	LEU	0	0.036	-0.021	51.066	-0.006	-0.006	0.000	0.000	0.000	0.000
93	H	130	ALA	0	-0.007	0.009	51.194	-0.002	-0.002	0.000	0.000	0.000	0.000
94	H	131	MET	0	-0.003	0.004	46.575	-0.002	-0.002	0.000	0.000	0.000	0.000
95	H	132	ARG	1	0.892	0.926	47.744	0.143	0.143	0.000	0.000	0.000	0.000
96	H	133	GLY	0	-0.001	0.026	49.635	-0.001	-0.001	0.000	0.000	0.000	0.000
97	H	134	PHE	0	-0.058	-0.040	46.391	0.000	0.000	0.000	0.000	0.000	0.000
98	H	135	LEU	0	0.008	-0.003	40.631	-0.002	-0.002	0.000	0.000	0.000	0.000
99	H	136	GLN	0	-0.026	0.000	44.743	-0.006	-0.006	0.000	0.000	0.000	0.000
100	H	137	GLU	-1	-0.889	-0.953	44.258	-0.184	-0.184	0.000	0.000	0.000	0.000
101	H	138	GLY	0	0.075	0.053	40.990	-0.009	-0.009	0.000	0.000	0.000	0.000
102	H	139	ASP	-1	-0.865	-0.944	40.590	-0.190	-0.190	0.000	0.000	0.000	0.000
103	H	140	LEU	0	-0.008	-0.005	35.619	-0.016	-0.016	0.000	0.000	0.000	0.000
104	H	141	ILE	0	-0.029	-0.011	36.668	0.017	0.017	0.000	0.000	0.000	0.000
105	H	142	SER	0	0.003	0.039	34.729	-0.021	-0.021	0.000	0.000	0.000	0.000
106	H	143	ALA	0	-0.006	-0.027	33.206	0.008	0.008	0.000	0.000	0.000	0.000
107	H	144	GLU	-1	-0.789	-0.872	32.929	-0.202	-0.202	0.000	0.000	0.000	0.000
108	H	145	VAL	0	-0.038	-0.012	28.340	0.004	0.004	0.000	0.000	0.000	0.000
109	H	146	GLN	0	-0.036	-0.034	30.712	0.014	0.014	0.000	0.000	0.000	0.000
110	H	147	ALA	0	0.045	0.017	29.442	0.000	0.000	0.000	0.000	0.000	0.000
111	H	148	VAL	0	-0.006	0.019	25.620	0.003	0.003	0.000	0.000	0.000	0.000
112	H	149	PHE	0	0.035	0.012	27.635	-0.007	-0.007	0.000	0.000	0.000	0.000
113	H	150	SER	0	0.009	0.004	27.450	-0.012	-0.012	0.000	0.000	0.000	0.000
114	H	151	ASP	-1	-0.944	-0.979	28.480	-0.307	-0.307	0.000	0.000	0.000	0.000
115	H	152	GLY	0	-0.078	-0.044	27.701	-0.004	-0.004	0.000	0.000	0.000	0.000
116	H	153	ALA	0	-0.024	-0.005	28.730	-0.009	-0.009	0.000	0.000	0.000	0.000
117	H	154	VAL	0	0.023	0.015	28.016	0.000	0.000	0.000	0.000	0.000	0.000
118	H	155	SER	0	-0.027	0.000	29.975	0.016	0.016	0.000	0.000	0.000	0.000
119	H	156	LEU	0	0.003	-0.016	31.396	-0.005	-0.005	0.000	0.000	0.000	0.000
120	H	157	HIS	0	-0.068	-0.053	34.939	0.021	0.021	0.000	0.000	0.000	0.000
121	H	158	THR	0	-0.024	-0.010	36.909	0.000	0.000	0.000	0.000	0.000	0.000
122	H	159	ARG	1	0.833	0.882	37.318	0.182	0.182	0.000	0.000	0.000	0.000
123	H	160	SER	0	0.008	0.015	39.785	0.007	0.007	0.000	0.000	0.000	0.000
124	H	161	LEU	0	0.048	0.017	40.825	-0.009	-0.009	0.000	0.000	0.000	0.000
125	H	162	LYS	1	0.901	0.956	36.348	0.164	0.164	0.000	0.000	0.000	0.000
126	H	163	TYR	0	-0.083	-0.053	33.591	-0.008	-0.008	0.000	0.000	0.000	0.000
127	H	164	GLY	0	0.107	0.065	37.470	0.007	0.007	0.000	0.000	0.000	0.000
128	H	165	LYS	1	0.808	0.900	39.092	0.173	0.173	0.000	0.000	0.000	0.000
129	H	166	LEU	0	0.000	-0.005	37.187	0.007	0.007	0.000	0.000	0.000	0.000
130	H	167	GLY	0	0.025	0.008	41.044	-0.005	-0.005	0.000	0.000	0.000	0.000
131	H	168	GLN	0	0.035	0.004	40.865	0.008	0.008	0.000	0.000	0.000	0.000
132	H	169	GLY	0	-0.014	0.006	40.124	0.003	0.003	0.000	0.000	0.000	0.000
133	H	170	VAL	0	-0.040	-0.005	35.210	-0.004	-0.004	0.000	0.000	0.000	0.000
134	H	171	LEU	0	-0.001	0.036	33.460	-0.005	-0.005	0.000	0.000	0.000	0.000
135	H	172	VAL	0	-0.033	-0.019	28.242	-0.003	-0.003	0.000	0.000	0.000	0.000
136	H	173	GLN	0	-0.001	0.009	28.148	-0.032	-0.032	0.000	0.000	0.000	0.000
137	H	174	VAL	0	-0.020	0.009	23.154	-0.011	-0.011	0.000	0.000	0.000	0.000
138	H	175	SER	0	0.042	0.048	19.356	0.016	0.016	0.000	0.000	0.000	0.000
139	H	176	PRO	0	0.056	0.027	20.048	0.008	0.008	0.000	0.000	0.000	0.000
140	H	177	SER	0	-0.029	-0.017	15.865	0.045	0.045	0.000	0.000	0.000	0.000
141	H	178	LEU	0	-0.083	-0.042	17.191	-0.039	-0.039	0.000	0.000	0.000	0.000
142	H	179	VAL	0	0.050	0.038	19.011	0.070	0.070	0.000	0.000	0.000	0.000
143	H	180	LYS	1	0.953	0.972	16.435	0.444	0.444	0.000	0.000	0.000	0.000
144	H	181	ARG	1	0.930	0.947	19.512	0.281	0.281	0.000	0.000	0.000	0.000
145	H	182	GLN	0	0.083	0.036	22.605	0.031	0.031	0.000	0.000	0.000	0.000
146	H	183	LYS	1	0.956	0.979	24.957	0.175	0.175	0.000	0.000	0.000	0.000
147	H	184	THR	0	-0.058	-0.017	24.740	0.008	0.008	0.000	0.000	0.000	0.000
148	H	185	HIS	0	-0.011	0.001	26.331	0.008	0.008	0.000	0.000	0.000	0.000
149	H	186	PHE	0	-0.036	-0.034	28.409	0.015	0.015	0.000	0.000	0.000	0.000
150	H	187	HIS	0	-0.030	-0.018	28.157	0.005	0.005	0.000	0.000	0.000	0.000
151	H	188	ASP	-1	-0.811	-0.894	33.521	-0.180	-0.180	0.000	0.000	0.000	0.000
152	H	189	LEU	0	-0.027	-0.027	31.100	0.006	0.006	0.000	0.000	0.000	0.000
153	H	190	PRO	0	0.021	0.018	35.623	0.000	0.000	0.000	0.000	0.000	0.000
154	H	191	CYS	0	-0.063	-0.024	36.011	-0.003	-0.003	0.000	0.000	0.000	0.000
155	H	192	GLY	0	0.051	0.015	38.152	0.000	0.000	0.000	0.000	0.000	0.000
156	H	193	ALA	0	-0.025	-0.009	38.298	0.001	0.001	0.000	0.000	0.000	0.000
157	H	194	SER	0	-0.019	0.005	36.635	0.003	0.003	0.000	0.000	0.000	0.000
158	H	195	VAL	0	-0.021	-0.010	31.385	-0.004	-0.004	0.000	0.000	0.000	0.000
159	H	196	ILE	0	0.045	0.036	31.688	-0.001	-0.001	0.000	0.000	0.000	0.000
160	H	197	LEU	0	0.032	0.004	25.339	-0.007	-0.007	0.000	0.000	0.000	0.000
161	H	198	GLY	0	0.010	0.001	27.885	0.016	0.016	0.000	0.000	0.000	0.000
162	H	199	ASN	0	-0.052	-0.034	23.608	-0.023	-0.023	0.000	0.000	0.000	0.000
163	H	200	ASN	0	-0.054	-0.047	22.867	-0.034	-0.034	0.000	0.000	0.000	0.000
164	H	201	GLY	0	0.045	-0.015	23.864	0.003	0.003	0.000	0.000	0.000	0.000
165	H	202	PHE	0	-0.007	-0.032	24.638	0.014	0.014	0.000	0.000	0.000	0.000
166	H	203	ILE	0	-0.020	0.000	25.963	0.007	0.007	0.000	0.000	0.000	0.000
167	H	204	TRP	0	0.023	-0.011	30.053	0.005	0.005	0.000	0.000	0.000	0.000
168	H	205	ILE	0	-0.012	-0.007	32.342	0.003	0.003	0.000	0.000	0.000	0.000
169	H	206	TYR	0	-0.033	-0.013	35.596	-0.002	-0.002	0.000	0.000	0.000	0.000
170	H	207	PRO	0	0.049	0.013	39.242	-0.003	-0.003	0.000	0.000	0.000	0.000
171	H	208	THR	0	-0.010	-0.018	41.130	0.000	0.000	0.000	0.000	0.000	0.000
172	H	209	PRO	0	0.009	0.013	42.180	0.003	0.003	0.000	0.000	0.000	0.000
173	H	210	GLU	-1	-0.925	-0.962	45.167	-0.109	-0.109	0.000	0.000	0.000	0.000
174	H	211	HIS	0	0.003	0.009	46.042	0.005	0.005	0.000	0.000	0.000	0.000
175	H	212	LYS	1	0.760	0.866	49.670	0.094	0.094	0.000	0.000	0.000	0.000
176	H	213	GLU	-1	-0.872	-0.933	49.644	-0.086	-0.086	0.000	0.000	0.000	0.000
177	H	214	GLU	-1	-0.893	-0.938	49.364	-0.101	-0.101	0.000	0.000	0.000	0.000
178	H	215	GLU	-1	-0.809	-0.906	43.330	-0.150	-0.150	0.000	0.000	0.000	0.000
179	H	216	ALA	0	-0.017	-0.018	46.885	0.005	0.005	0.000	0.000	0.000	0.000
180	H	217	GLY	0	0.010	0.009	46.987	-0.007	-0.007	0.000	0.000	0.000	0.000
181	H	218	GLY	0	-0.038	-0.017	47.160	0.003	0.003	0.000	0.000	0.000	0.000
182	H	219	PHE	0	-0.035	-0.030	46.411	-0.006	-0.006	0.000	0.000	0.000	0.000
183	H	220	ILE	0	0.008	-0.024	47.945	-0.004	-0.004	0.000	0.000	0.000	0.000
184	H	221	ALA	0	-0.008	0.017	47.098	0.001	0.001	0.000	0.000	0.000	0.000
185	H	222	ASN	0	0.068	0.019	44.268	0.001	0.001	0.000	0.000	0.000	0.000
186	H	223	LEU	0	-0.098	-0.035	47.869	-0.001	-0.001	0.000	0.000	0.000	0.000
187	H	224	GLU	-1	-0.964	-0.966	50.467	-0.120	-0.120	0.000	0.000	0.000	0.000
188	H	225	PRO	0	-0.048	-0.028	49.324	-0.005	-0.005	0.000	0.000	0.000	0.000
189	H	226	VAL	0	0.110	0.057	45.737	0.003	0.003	0.000	0.000	0.000	0.000
190	H	227	SER	0	0.026	-0.019	48.674	0.000	0.000	0.000	0.000	0.000	0.000
191	H	228	LEU	0	-0.028	-0.037	47.737	-0.006	-0.006	0.000	0.000	0.000	0.000
192	H	229	ALA	0	0.020	0.010	47.102	-0.004	-0.004	0.000	0.000	0.000	0.000
193	H	230	ASP	-1	-0.776	-0.857	44.277	-0.135	-0.135	0.000	0.000	0.000	0.000
194	H	231	ARG	1	0.836	0.915	42.973	0.139	0.139	0.000	0.000	0.000	0.000
195	H	232	GLU	-1	-0.863	-0.941	42.418	-0.147	-0.147	0.000	0.000	0.000	0.000
196	H	233	VAL	0	0.024	0.037	38.874	-0.007	-0.007	0.000	0.000	0.000	0.000
197	H	234	ILE	0	0.029	0.002	37.626	-0.012	-0.012	0.000	0.000	0.000	0.000
198	H	235	SER	0	-0.033	-0.008	37.033	-0.017	-0.017	0.000	0.000	0.000	0.000
199	H	236	ARG	1	0.884	0.956	36.392	0.160	0.160	0.000	0.000	0.000	0.000
200	H	237	LEU	0	0.033	0.009	33.151	-0.014	-0.014	0.000	0.000	0.000	0.000
201	H	238	ARG	1	0.920	0.977	32.546	0.261	0.261	0.000	0.000	0.000	0.000
202	H	239	ASN	0	-0.054	-0.048	31.919	-0.033	-0.033	0.000	0.000	0.000	0.000
203	H	240	CYS	0	-0.016	0.000	30.351	-0.008	-0.008	0.000	0.000	0.000	0.000
204	H	241	ILE	0	0.025	0.013	27.311	-0.018	-0.018	0.000	0.000	0.000	0.000
205	H	242	ILE	0	-0.010	-0.004	26.524	-0.034	-0.034	0.000	0.000	0.000	0.000
206	H	243	SER	0	0.074	0.057	25.507	-0.042	-0.042	0.000	0.000	0.000	0.000
207	H	244	LEU	0	0.090	0.042	23.108	-0.035	-0.035	0.000	0.000	0.000	0.000
208	H	245	VAL	0	0.046	0.034	21.509	-0.057	-0.057	0.000	0.000	0.000	0.000
209	H	246	THR	0	-0.074	-0.060	21.026	-0.058	-0.058	0.000	0.000	0.000	0.000
210	H	247	GLN	0	-0.079	-0.053	21.111	-0.026	-0.026	0.000	0.000	0.000	0.000
211	H	248	ARG	1	0.874	0.937	15.741	0.733	0.733	0.000	0.000	0.000	0.000
212	H	249	MET	0	0.000	0.009	17.108	-0.035	-0.035	0.000	0.000	0.000	0.000
213	H	250	MET	0	-0.106	-0.050	16.470	-0.015	-0.015	0.000	0.000	0.000	0.000
214	H	251	LEU	0	0.034	0.006	19.691	0.032	0.032	0.000	0.000	0.000	0.000
215	H	252	TYR	0	0.007	-0.008	20.357	-0.038	-0.038	0.000	0.000	0.000	0.000
216	H	253	ASP	-1	-0.668	-0.795	24.995	-0.229	-0.229	0.000	0.000	0.000	0.000
217	H	254	THR	0	0.008	-0.039	26.499	-0.005	-0.005	0.000	0.000	0.000	0.000
218	H	255	SER	0	-0.070	-0.017	23.375	-0.006	-0.006	0.000	0.000	0.000	0.000
219	H	256	ILE	0	0.012	-0.036	25.550	0.004	0.004	0.000	0.000	0.000	0.000
220	H	257	LEU	0	-0.015	0.009	28.002	0.011	0.011	0.000	0.000	0.000	0.000
221	H	258	TYR	0	0.074	0.042	27.533	0.012	0.012	0.000	0.000	0.000	0.000
222	H	259	CYS	0	-0.051	-0.005	26.958	0.001	0.001	0.000	0.000	0.000	0.000
223	H	260	TYR	0	-0.023	-0.029	28.881	0.004	0.004	0.000	0.000	0.000	0.000
224	H	261	GLU	-1	-0.868	-0.933	32.206	-0.134	-0.134	0.000	0.000	0.000	0.000
225	H	262	ALA	0	-0.008	-0.002	30.451	0.012	0.012	0.000	0.000	0.000	0.000
226	H	263	SER	0	-0.024	-0.023	32.555	0.000	0.000	0.000	0.000	0.000	0.000
227	H	264	LEU	0	-0.105	-0.049	35.144	0.007	0.007	0.000	0.000	0.000	0.000
228	H	265	PRO	0	0.015	0.012	35.321	0.006	0.006	0.000	0.000	0.000	0.000
229	H	266	HIS	0	0.038	0.016	33.614	0.001	0.001	0.000	0.000	0.000	0.000
230	H	267	GLN	0	0.019	0.005	37.630	-0.015	-0.015	0.000	0.000	0.000	0.000
231	H	268	ILE	0	0.018	0.009	39.221	0.000	0.000	0.000	0.000	0.000	0.000
232	H	269	LYS	1	0.832	0.894	38.145	0.137	0.137	0.000	0.000	0.000	0.000
233	H	270	ASP	-1	-0.976	-0.958	37.271	-0.189	-0.189	0.000	0.000	0.000	0.000
234	H	271	ILE	0	-0.009	-0.021	32.206	0.003	0.003	0.000	0.000	0.000	0.000
235	H	272	LEU	0	0.000	0.012	34.018	-0.017	-0.017	0.000	0.000	0.000	0.000
236	H	273	LYS	1	0.954	0.940	29.972	0.339	0.339	0.000	0.000	0.000	0.000
237	H	274	PRO	0	-0.040	-0.016	29.268	-0.017	-0.017	0.000	0.000	0.000	0.000
238	H	275	GLU	-1	-0.814	-0.920	29.555	-0.239	-0.239	0.000	0.000	0.000	0.000
239	H	276	ILE	0	0.020	0.020	31.038	0.000	0.000	0.000	0.000	0.000	0.000
240	H	277	MET	0	-0.068	0.009	27.342	-0.002	-0.002	0.000	0.000	0.000	0.000
241	H	278	GLU	-1	-0.980	-0.969	26.131	-0.281	-0.281	0.000	0.000	0.000	0.000
242	H	279	GLU	-1	-0.885	-0.956	26.691	-0.175	-0.175	0.000	0.000	0.000	0.000
243	H	280	ILE	0	-0.003	0.006	28.337	-0.001	-0.001	0.000	0.000	0.000	0.000
244	H	281	VAL	0	-0.013	0.000	22.418	0.003	0.003	0.000	0.000	0.000	0.000
245	H	282	MET	0	0.000	0.024	24.588	-0.001	-0.001	0.000	0.000	0.000	0.000
246	H	283	GLU	-1	-0.872	-0.947	25.920	-0.137	-0.137	0.000	0.000	0.000	0.000
247	H	284	THR	0	-0.025	-0.024	25.268	0.006	0.006	0.000	0.000	0.000	0.000
248	H	285	ARG	1	0.893	0.937	18.757	0.295	0.295	0.000	0.000	0.000	0.000
249	H	286	GLN	0	0.003	-0.001	24.007	0.029	0.029	0.000	0.000	0.000	0.000
250	H	287	ARG	1	0.885	0.944	26.533	0.147	0.147	0.000	0.000	0.000	0.000
251	H	288	LEU	0	-0.054	-0.025	23.412	0.003	0.003	0.000	0.000	0.000	0.000
252	H	289	LEU	0	-0.025	-0.028	19.872	0.006	0.006	0.000	0.000	0.000	0.000
253	H	290	GLU	-1	-0.979	-0.969	23.237	-0.039	-0.039	0.000	0.000	0.000	0.000
254	H	291	GLN	0	-0.068	-0.030	25.750	0.011	0.011	0.000	0.000	0.000	0.000
255	H	292	GLU	-1	-1.040	-1.021	20.346	-0.173	-0.173	0.000	0.000	0.000	0.000
256	H	293	GLY	0	-0.047	-0.020	22.378	0.032	0.032	0.000	0.000	0.000	0.000

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