FMO DATABASE

FMODB ID: 173NZ

Calculation Name: 4O9H-H-Xray372

Preferred Name: Interleukin-6

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4O9H

Chain ID: H

ChEMBL ID: CHEMBL1795129

UniProt ID: P05231

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2038905.960454
FMO2-HF: Nuclear repulsion	1960217.838106
FMO2-HF: Total energy	-78688.122347
FMO2-MP2: Total energy	-78916.530639

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:1:GLU)

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

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.
-97.104	-98.4	16.99	-8.957	-6.735	0.087

Interaction energy analysis for fragmet #1(H:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.841 / q_NPA : -0.908

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	3	GLN	0	-0.012	-0.012	3.413	3.240	5.904	0.023	-1.271	-1.417	0.004
4	H	4	LEU	0	-0.016	-0.011	5.683	-4.690	-4.690	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.009	0.003	9.310	0.440	0.440	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.773	-0.876	11.867	22.206	22.206	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.061	-0.028	15.318	-0.421	-0.421	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.054	0.023	18.460	0.199	0.199	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.003	0.012	21.441	-0.524	-0.524	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.006	-0.012	23.407	-0.025	-0.025	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.050	-0.009	26.357	0.024	0.024	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.007	0.002	29.427	-0.110	-0.110	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.027	0.017	31.984	-0.124	-0.124	0.000	0.000	0.000	0.000
14	H	14	PRO	0	-0.006	-0.021	35.133	0.124	0.124	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.021	-0.009	35.958	-0.227	-0.227	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.008	0.005	34.420	-0.091	-0.091	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.065	-0.058	31.713	0.187	0.187	0.000	0.000	0.000	0.000
18	H	18	LEU	0	0.001	0.005	25.270	0.020	0.020	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.904	0.978	23.934	-12.202	-12.202	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.024	0.005	20.395	0.226	0.226	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.009	-0.023	18.678	-0.556	-0.556	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.082	-0.039	13.901	-0.030	-0.030	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.013	0.024	13.048	-0.331	-0.331	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.020	0.009	10.230	1.885	1.885	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.042	-0.029	7.451	-1.572	-1.572	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.083	0.033	4.725	2.891	2.874	-0.001	-0.018	0.038	0.000
27	H	27	PHE	0	0.036	0.016	5.525	1.482	1.482	0.000	0.000	0.000	0.000
28	H	28	THR	0	0.023	0.015	8.248	-1.276	-1.276	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.055	0.031	12.043	-0.830	-0.830	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.016	-0.006	13.520	-0.176	-0.176	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.004	0.001	14.977	-1.203	-1.203	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.006	-0.005	11.001	0.326	0.326	0.000	0.000	0.000	0.000
33	H	33	ARG	1	0.878	0.954	15.489	-15.290	-15.290	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.022	0.007	12.363	1.321	1.321	0.000	0.000	0.000	0.000
35	H	35	TYR	0	-0.149	-0.116	14.252	-1.978	-1.978	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.053	0.028	16.749	1.104	1.104	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.015	-0.001	17.306	-0.960	-0.960	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.788	0.875	19.200	-11.698	-11.698	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.002	-0.010	19.460	0.684	0.684	0.000	0.000	0.000	0.000
40	H	40	PRO	0	0.025	0.012	22.086	-0.058	-0.058	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.024	0.012	25.098	0.286	0.286	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.007	0.000	25.515	-0.425	-0.425	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.893	0.960	25.822	-10.873	-10.873	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.039	0.017	23.590	0.541	0.541	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.016	0.003	17.245	-0.140	-0.140	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.838	-0.904	21.680	11.470	11.470	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.027	-0.004	20.073	0.264	0.264	0.000	0.000	0.000	0.000
48	H	48	VAL	0	0.000	0.006	21.910	-0.716	-0.716	0.000	0.000	0.000	0.000
49	H	49	SER	0	0.013	-0.016	22.206	-0.704	-0.704	0.000	0.000	0.000	0.000
50	H	50	ALA	0	-0.032	-0.023	20.919	0.881	0.881	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.012	0.021	19.775	-0.835	-0.835	0.000	0.000	0.000	0.000
52	H	52	SER	0	-0.022	-0.009	19.969	0.784	0.784	0.000	0.000	0.000	0.000
53	H	53	ALA	0	0.021	-0.001	18.817	-0.063	-0.063	0.000	0.000	0.000	0.000
54	H	54	GLY	0	0.053	0.022	19.797	0.227	0.227	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.037	-0.025	22.712	-0.417	-0.417	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.004	0.018	24.320	-0.320	-0.320	0.000	0.000	0.000	0.000
57	H	57	SER	0	-0.003	-0.007	25.505	-0.322	-0.322	0.000	0.000	0.000	0.000
58	H	58	THR	0	-0.013	0.001	24.848	0.550	0.550	0.000	0.000	0.000	0.000
59	H	59	TYR	0	0.003	-0.011	24.386	-0.222	-0.222	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.076	0.047	25.588	0.581	0.581	0.000	0.000	0.000	0.000
61	H	61	GLY	0	0.099	0.062	26.958	-0.288	-0.288	0.000	0.000	0.000	0.000
62	H	62	ASP	-1	-0.846	-0.944	28.181	10.076	10.076	0.000	0.000	0.000	0.000
63	H	63	SER	0	0.001	0.025	29.651	-0.294	-0.294	0.000	0.000	0.000	0.000
64	H	64	VAL	0	-0.026	-0.032	27.431	-0.153	-0.153	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.788	0.892	30.444	-10.343	-10.343	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.027	0.029	32.047	0.018	0.018	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.754	0.851	31.459	-10.143	-10.143	0.000	0.000	0.000	0.000
68	H	68	PHE	0	-0.008	-0.017	26.486	0.108	0.108	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.002	-0.005	28.160	-0.302	-0.302	0.000	0.000	0.000	0.000
70	H	70	ILE	0	-0.018	0.008	20.666	0.330	0.330	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.012	-0.013	23.540	-0.468	-0.468	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.844	0.910	16.189	-16.089	-16.089	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.812	-0.880	19.873	12.799	12.799	0.000	0.000	0.000	0.000
74	H	74	ASN	0	0.042	0.014	17.827	1.515	1.515	0.000	0.000	0.000	0.000
75	H	75	ALA	0	0.005	0.015	17.586	-0.657	-0.657	0.000	0.000	0.000	0.000
76	H	76	LYS	1	0.911	0.938	16.615	-13.243	-13.243	0.000	0.000	0.000	0.000
77	H	77	ASN	0	0.017	0.012	11.980	-0.351	-0.351	0.000	0.000	0.000	0.000
78	H	78	THR	0	-0.002	-0.001	14.516	1.065	1.065	0.000	0.000	0.000	0.000
79	H	79	VAL	0	-0.023	-0.005	16.187	-0.815	-0.815	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.043	-0.064	18.670	0.221	0.221	0.000	0.000	0.000	0.000
81	H	81	LEU	0	0.001	-0.002	21.505	-0.188	-0.188	0.000	0.000	0.000	0.000
82	H	82	GLN	0	-0.021	-0.007	23.466	0.104	0.104	0.000	0.000	0.000	0.000
83	H	83	MET	0	-0.022	-0.014	25.255	0.047	0.047	0.000	0.000	0.000	0.000
84	H	84	ASN	0	0.089	0.052	28.741	-0.070	-0.070	0.000	0.000	0.000	0.000
85	H	85	SER	0	0.008	-0.019	32.544	0.003	0.003	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.027	0.017	28.886	-0.016	-0.016	0.000	0.000	0.000	0.000
87	H	87	LYS	1	0.909	0.946	32.552	-9.338	-9.338	0.000	0.000	0.000	0.000
88	H	88	PRO	0	0.048	0.019	32.177	0.337	0.337	0.000	0.000	0.000	0.000
89	H	89	GLU	-1	-0.820	-0.909	31.588	9.473	9.473	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.768	-0.832	28.522	10.873	10.873	0.000	0.000	0.000	0.000
91	H	91	THR	0	0.001	0.024	27.098	0.481	0.481	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.021	-0.017	23.419	-0.060	-0.060	0.000	0.000	0.000	0.000
93	H	93	VAL	0	-0.005	0.023	17.935	-0.126	-0.126	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.038	-0.048	19.521	-0.063	-0.063	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.040	0.007	13.993	0.410	0.410	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.074	0.030	11.994	2.036	2.036	0.000	0.000	0.000	0.000
97	H	98	ASN	0	0.007	-0.007	9.550	-0.259	-0.259	0.000	0.000	0.000	0.000
98	H	99	ARG	1	0.910	0.956	12.449	-15.868	-15.868	0.000	0.000	0.000	0.000
99	H	100	ALA	0	-0.007	0.010	12.248	0.432	0.432	0.000	0.000	0.000	0.000
100	H	101	GLY	0	-0.001	-0.011	12.723	-2.218	-2.218	0.000	0.000	0.000	0.000
101	H	102	TRP	0	-0.047	-0.031	12.484	1.255	1.255	0.000	0.000	0.000	0.000
102	H	103	GLY	0	0.024	0.022	12.452	0.518	0.518	0.000	0.000	0.000	0.000
103	H	104	MET	0	-0.023	0.020	6.997	2.795	2.795	0.000	0.000	0.000	0.000
104	H	105	GLY	0	0.051	0.011	8.327	-3.390	-3.390	0.000	0.000	0.000	0.000
105	H	106	ASP	-1	-0.804	-0.888	9.190	24.017	24.017	0.000	0.000	0.000	0.000
106	H	107	TYR	0	-0.027	-0.023	1.658	-34.971	-38.914	16.968	-7.668	-5.356	0.083
107	H	108	TRP	0	-0.036	-0.051	7.851	-5.346	-5.346	0.000	0.000	0.000	0.000
108	H	109	GLY	0	0.060	0.037	8.459	4.141	4.141	0.000	0.000	0.000	0.000
109	H	110	GLN	0	-0.056	-0.031	8.955	2.102	2.102	0.000	0.000	0.000	0.000
110	H	111	GLY	0	0.012	0.009	11.866	-1.351	-1.351	0.000	0.000	0.000	0.000
111	H	112	THR	0	-0.050	-0.040	15.377	-0.741	-0.741	0.000	0.000	0.000	0.000
112	H	113	GLN	0	-0.015	-0.005	18.676	-0.428	-0.428	0.000	0.000	0.000	0.000
113	H	114	VAL	0	0.002	0.006	22.011	-0.257	-0.257	0.000	0.000	0.000	0.000
114	H	115	THR	0	-0.028	-0.022	25.114	-0.024	-0.024	0.000	0.000	0.000	0.000
115	H	116	VAL	0	0.021	0.016	28.448	-0.185	-0.185	0.000	0.000	0.000	0.000
116	H	117	SER	0	0.008	-0.007	31.665	-0.225	-0.225	0.000	0.000	0.000	0.000
117	H	118	SER	0	0.020	0.007	34.835	0.071	0.071	0.000	0.000	0.000	0.000
118	H	119	ALA	0	-0.022	0.010	36.635	-0.196	-0.196	0.000	0.000	0.000	0.000
119	H	120	SER	0	0.016	-0.003	36.418	0.137	0.137	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.021	-0.019	32.434	0.014	0.014	0.000	0.000	0.000	0.000
121	H	122	LYS	1	0.818	0.922	35.187	-8.427	-8.427	0.000	0.000	0.000	0.000
122	H	123	GLY	0	0.061	0.033	34.621	0.286	0.286	0.000	0.000	0.000	0.000
123	H	124	PRO	0	-0.022	-0.012	32.883	-0.200	-0.200	0.000	0.000	0.000	0.000
124	H	125	SER	0	-0.016	-0.005	35.937	-0.092	-0.092	0.000	0.000	0.000	0.000
125	H	126	VAL	0	0.022	0.009	35.166	0.063	0.063	0.000	0.000	0.000	0.000
126	H	127	PHE	0	-0.004	-0.013	37.934	-0.265	-0.265	0.000	0.000	0.000	0.000
127	H	128	PRO	0	0.013	0.010	38.687	0.201	0.201	0.000	0.000	0.000	0.000
128	H	129	LEU	0	-0.034	0.000	36.586	-0.202	-0.202	0.000	0.000	0.000	0.000
129	H	130	ALA	0	0.010	-0.011	39.455	0.128	0.128	0.000	0.000	0.000	0.000
130	H	131	PRO	0	0.039	0.035	40.632	-0.012	-0.012	0.000	0.000	0.000	0.000
131	H	132	SER	0	0.000	-0.004	42.100	-0.218	-0.218	0.000	0.000	0.000	0.000
132	H	133	SER	0	-0.035	-0.038	45.190	0.115	0.115	0.000	0.000	0.000	0.000
133	H	134	LYS	1	0.837	0.924	43.286	-7.508	-7.508	0.000	0.000	0.000	0.000
134	H	135	SER	0	0.114	0.078	47.232	-0.053	-0.053	0.000	0.000	0.000	0.000
135	H	136	THR	0	-0.012	-0.027	49.069	0.149	0.149	0.000	0.000	0.000	0.000
136	H	137	SER	0	0.051	0.035	46.558	0.019	0.019	0.000	0.000	0.000	0.000
137	H	138	GLY	0	0.020	0.028	44.343	0.181	0.181	0.000	0.000	0.000	0.000
138	H	139	GLY	0	-0.001	-0.013	43.095	0.045	0.045	0.000	0.000	0.000	0.000
139	H	140	THR	0	-0.017	-0.009	37.083	-0.022	-0.022	0.000	0.000	0.000	0.000
140	H	141	ALA	0	-0.005	-0.003	39.362	-0.102	-0.102	0.000	0.000	0.000	0.000
141	H	142	ALA	0	0.025	0.020	36.208	0.202	0.202	0.000	0.000	0.000	0.000
142	H	143	LEU	0	-0.024	-0.002	35.890	-0.276	-0.276	0.000	0.000	0.000	0.000
143	H	144	GLY	0	0.067	0.008	34.777	0.326	0.326	0.000	0.000	0.000	0.000
144	H	145	CYS	0	-0.079	-0.021	31.808	-0.025	-0.025	0.000	0.000	0.000	0.000
145	H	146	LEU	0	0.010	0.020	34.527	0.225	0.225	0.000	0.000	0.000	0.000
146	H	147	VAL	0	-0.017	-0.007	31.852	-0.193	-0.193	0.000	0.000	0.000	0.000
147	H	148	LYS	1	0.902	0.921	34.916	-7.676	-7.676	0.000	0.000	0.000	0.000
148	H	149	ASP	-1	-0.770	-0.864	37.420	7.929	7.929	0.000	0.000	0.000	0.000
149	H	150	TYR	0	0.015	0.019	29.763	-0.158	-0.158	0.000	0.000	0.000	0.000
150	H	151	PHE	0	0.051	0.035	32.733	0.134	0.134	0.000	0.000	0.000	0.000
151	H	152	PRO	0	0.040	0.024	29.045	-0.199	-0.199	0.000	0.000	0.000	0.000
152	H	153	GLU	-1	-0.836	-0.925	26.422	11.567	11.567	0.000	0.000	0.000	0.000
153	H	154	PRO	0	-0.042	-0.029	22.766	0.129	0.129	0.000	0.000	0.000	0.000
154	H	155	VAL	0	0.001	-0.009	25.821	-0.213	-0.213	0.000	0.000	0.000	0.000
155	H	156	THR	0	-0.056	-0.028	22.956	0.531	0.531	0.000	0.000	0.000	0.000
156	H	157	VAL	0	-0.016	-0.015	25.454	-0.387	-0.387	0.000	0.000	0.000	0.000
157	H	158	SER	0	-0.033	-0.019	24.911	0.459	0.459	0.000	0.000	0.000	0.000
158	H	159	TRP	0	0.062	0.043	26.847	-0.545	-0.545	0.000	0.000	0.000	0.000
159	H	160	ASN	0	0.029	0.004	27.791	0.341	0.341	0.000	0.000	0.000	0.000
160	H	161	SER	0	-0.019	-0.003	28.769	0.165	0.165	0.000	0.000	0.000	0.000
161	H	162	GLY	0	0.001	-0.022	25.502	0.325	0.325	0.000	0.000	0.000	0.000
162	H	163	ALA	0	0.016	0.000	23.021	-0.278	-0.278	0.000	0.000	0.000	0.000
163	H	164	LEU	0	0.031	0.043	24.442	0.091	0.091	0.000	0.000	0.000	0.000
164	H	165	THR	0	-0.008	-0.018	22.655	-0.447	-0.447	0.000	0.000	0.000	0.000
165	H	166	SER	0	-0.011	-0.008	26.020	-0.037	-0.037	0.000	0.000	0.000	0.000
166	H	167	GLY	0	0.022	0.003	28.491	-0.370	-0.370	0.000	0.000	0.000	0.000
167	H	168	VAL	0	-0.051	-0.025	26.114	-0.231	-0.231	0.000	0.000	0.000	0.000
168	H	169	HIS	0	0.010	0.011	26.469	0.683	0.683	0.000	0.000	0.000	0.000
169	H	170	THR	0	0.010	0.005	25.606	-0.674	-0.674	0.000	0.000	0.000	0.000
170	H	171	PHE	0	-0.008	-0.001	26.580	0.347	0.347	0.000	0.000	0.000	0.000
171	H	172	PRO	0	0.002	-0.003	26.958	0.106	0.106	0.000	0.000	0.000	0.000
172	H	173	ALA	0	-0.015	0.001	28.439	-0.418	-0.418	0.000	0.000	0.000	0.000
173	H	174	VAL	0	-0.017	-0.002	30.808	0.039	0.039	0.000	0.000	0.000	0.000
174	H	175	LEU	0	-0.010	-0.005	33.208	-0.036	-0.036	0.000	0.000	0.000	0.000
175	H	176	GLN	0	-0.045	-0.017	35.070	-0.062	-0.062	0.000	0.000	0.000	0.000
176	H	177	SER	0	0.049	0.002	38.783	0.135	0.135	0.000	0.000	0.000	0.000
177	H	178	SER	0	-0.025	-0.009	40.512	-0.006	-0.006	0.000	0.000	0.000	0.000
178	H	179	GLY	0	0.041	0.031	37.543	-0.047	-0.047	0.000	0.000	0.000	0.000
179	H	180	LEU	0	-0.105	-0.042	35.949	0.238	0.238	0.000	0.000	0.000	0.000
180	H	181	TYR	0	0.033	0.005	30.600	-0.067	-0.067	0.000	0.000	0.000	0.000
181	H	182	SER	0	-0.004	-0.016	34.183	-0.178	-0.178	0.000	0.000	0.000	0.000
182	H	183	LEU	0	0.028	0.028	28.489	0.054	0.054	0.000	0.000	0.000	0.000
183	H	184	SER	0	0.008	-0.012	32.061	-0.417	-0.417	0.000	0.000	0.000	0.000
184	H	185	SER	0	-0.005	0.000	28.542	0.261	0.261	0.000	0.000	0.000	0.000
185	H	186	VAL	0	-0.008	-0.014	30.985	-0.367	-0.367	0.000	0.000	0.000	0.000
186	H	187	VAL	0	0.014	0.020	30.369	0.404	0.404	0.000	0.000	0.000	0.000
187	H	188	THR	0	-0.005	0.007	32.174	-0.443	-0.443	0.000	0.000	0.000	0.000
188	H	198	THR	0	0.051	0.029	37.150	-0.176	-0.176	0.000	0.000	0.000	0.000
189	H	199	TYR	0	-0.007	-0.009	33.423	0.169	0.169	0.000	0.000	0.000	0.000
190	H	200	ILE	0	-0.020	-0.014	34.388	-0.279	-0.279	0.000	0.000	0.000	0.000
191	H	202	ASN	0	0.025	-0.003	29.224	-0.280	-0.280	0.000	0.000	0.000	0.000
192	H	203	VAL	0	0.016	0.006	28.948	0.397	0.397	0.000	0.000	0.000	0.000
193	H	204	ASN	0	0.040	0.016	26.721	-0.335	-0.335	0.000	0.000	0.000	0.000
194	H	205	HIS	0	0.037	0.039	27.708	0.171	0.171	0.000	0.000	0.000	0.000
195	H	206	LYS	1	1.001	0.985	21.927	-14.018	-14.018	0.000	0.000	0.000	0.000
196	H	207	PRO	0	-0.016	-0.006	27.077	-0.126	-0.126	0.000	0.000	0.000	0.000
197	H	208	SER	0	-0.006	-0.013	29.323	-0.270	-0.270	0.000	0.000	0.000	0.000
198	H	209	ASN	0	-0.026	-0.029	29.135	-0.018	-0.018	0.000	0.000	0.000	0.000
199	H	210	THR	0	0.020	0.023	31.529	-0.314	-0.314	0.000	0.000	0.000	0.000
200	H	211	LYS	1	0.833	0.920	28.725	-10.291	-10.291	0.000	0.000	0.000	0.000
201	H	212	VAL	0	-0.021	-0.011	32.388	-0.327	-0.327	0.000	0.000	0.000	0.000
202	H	213	ASP	-1	-0.804	-0.876	32.916	9.888	9.888	0.000	0.000	0.000	0.000
203	H	214	LYS	1	0.861	0.918	35.028	-8.264	-8.264	0.000	0.000	0.000	0.000
204	H	215	LYS	1	0.845	0.924	36.775	-7.295	-7.295	0.000	0.000	0.000	0.000
205	H	216	VAL	0	-0.046	-0.026	36.933	-0.222	-0.222	0.000	0.000	0.000	0.000
206	H	217	GLU	-1	-0.839	-0.918	39.788	7.323	7.323	0.000	0.000	0.000	0.000
207	H	218	PRO	0	0.010	-0.008	42.936	-0.019	-0.019	0.000	0.000	0.000	0.000
208	H	219	LYS	1	0.957	0.971	44.727	-7.191	-7.191	0.000	0.000	0.000	0.000
209	H	220	SER	0	0.001	0.026	48.079	-0.100	-0.100	0.000	0.000	0.000	0.000

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