FMO DATABASE

FMODB ID: V56Q1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2036902.20072
FMO2-HF: Nuclear repulsion	1958215.189007
FMO2-HF: Total energy	-78687.011713
FMO2-MP2: Total energy	-78915.417735

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.
-65.411	-60.304	1.313	-2.459	-3.959	0.015

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 : -0.922 / q_NPA : -0.961

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	0.009	-0.003	2.884	11.265	14.319	1.195	-1.521	-2.728	0.007
4	H	4	LEU	0	-0.033	-0.023	5.476	-6.542	-6.526	-0.001	-0.003	-0.011	0.000
5	H	5	VAL	0	0.020	0.014	8.475	0.407	0.407	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.773	-0.885	11.177	23.386	23.386	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.065	-0.027	14.294	-0.511	-0.511	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.062	0.023	17.669	0.204	0.204	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.006	0.010	20.423	-0.576	-0.576	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.003	-0.015	22.268	-0.017	-0.017	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.047	-0.013	25.270	0.017	0.017	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.004	0.002	28.802	-0.123	-0.123	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.027	0.017	30.836	-0.158	-0.158	0.000	0.000	0.000	0.000
14	H	14	PRO	0	-0.001	-0.016	33.935	0.132	0.132	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.023	-0.010	34.742	-0.236	-0.236	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.010	0.005	33.202	-0.093	-0.093	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.061	-0.045	30.540	0.179	0.179	0.000	0.000	0.000	0.000
18	H	18	LEU	0	0.020	0.011	23.876	-0.003	-0.003	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.937	0.985	23.845	-12.330	-12.330	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.028	0.005	19.015	0.241	0.241	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.016	-0.023	18.149	-0.605	-0.605	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.077	-0.047	12.613	-0.040	-0.040	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.008	0.025	12.901	-0.456	-0.456	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.018	0.010	10.085	2.217	2.217	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.055	-0.031	6.999	-2.372	-2.372	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.090	0.034	4.724	3.537	3.520	-0.001	-0.018	0.037	0.000
27	H	27	PHE	0	0.035	0.014	5.524	0.927	0.927	0.000	0.000	0.000	0.000
28	H	28	THR	0	0.024	0.016	8.288	-1.055	-1.055	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.076	0.035	12.085	-0.913	-0.913	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.014	0.009	13.548	-0.195	-0.195	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.023	-0.006	14.989	-1.190	-1.190	0.000	0.000	0.000	0.000
32	H	32	TYR	0	0.008	0.013	11.284	0.211	0.211	0.000	0.000	0.000	0.000
33	H	33	ARG	1	0.896	0.962	15.519	-15.363	-15.363	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.027	0.003	11.913	1.234	1.234	0.000	0.000	0.000	0.000
35	H	35	TYR	0	-0.142	-0.119	14.282	-1.876	-1.876	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.048	0.025	15.779	1.206	1.206	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.018	-0.003	16.624	-1.047	-1.047	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.837	0.920	18.092	-11.903	-11.903	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.012	-0.022	19.013	0.616	0.616	0.000	0.000	0.000	0.000
40	H	40	PRO	0	0.020	0.012	21.221	-0.025	-0.025	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.027	0.010	24.358	0.294	0.294	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.000	0.001	24.912	-0.443	-0.443	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.908	0.966	25.167	-10.999	-10.999	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.044	0.019	23.218	0.568	0.568	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.017	0.002	17.042	-0.124	-0.124	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.881	-0.931	21.248	11.500	11.500	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.017	-0.005	19.614	0.309	0.309	0.000	0.000	0.000	0.000
48	H	48	VAL	0	0.007	0.009	21.162	-0.742	-0.742	0.000	0.000	0.000	0.000
49	H	49	SER	0	0.006	-0.022	21.362	-0.763	-0.763	0.000	0.000	0.000	0.000
50	H	50	ALA	0	-0.024	-0.022	20.277	0.891	0.891	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.010	0.022	19.468	-0.862	-0.862	0.000	0.000	0.000	0.000
52	H	52	SER	0	-0.040	-0.018	19.898	0.748	0.748	0.000	0.000	0.000	0.000
53	H	53	ALA	0	0.033	0.007	18.819	-0.039	-0.039	0.000	0.000	0.000	0.000
54	H	54	GLY	0	0.047	0.019	19.801	0.263	0.263	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.034	-0.026	22.664	-0.408	-0.408	0.000	0.000	0.000	0.000
56	H	56	GLY	0	0.000	0.020	24.265	-0.319	-0.319	0.000	0.000	0.000	0.000
57	H	57	SER	0	-0.017	-0.014	25.451	-0.276	-0.276	0.000	0.000	0.000	0.000
58	H	58	THR	0	0.003	0.003	24.779	0.542	0.542	0.000	0.000	0.000	0.000
59	H	59	TYR	0	-0.014	-0.015	24.107	-0.271	-0.271	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.037	0.039	24.878	0.527	0.527	0.000	0.000	0.000	0.000
61	H	61	GLY	0	0.095	0.049	26.212	-0.274	-0.274	0.000	0.000	0.000	0.000
62	H	62	ASP	-1	-0.912	-0.976	27.561	10.002	10.002	0.000	0.000	0.000	0.000
63	H	63	SER	0	0.011	0.024	29.149	-0.287	-0.287	0.000	0.000	0.000	0.000
64	H	64	VAL	0	-0.029	-0.031	26.379	-0.148	-0.148	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.888	0.955	29.421	-10.580	-10.580	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.023	0.027	31.100	0.021	0.021	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.793	0.897	30.551	-10.231	-10.231	0.000	0.000	0.000	0.000
68	H	68	PHE	0	0.009	-0.006	24.851	0.128	0.128	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.012	-0.013	26.960	-0.339	-0.339	0.000	0.000	0.000	0.000
70	H	70	ILE	0	-0.002	0.013	20.074	0.383	0.383	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.013	-0.013	22.678	-0.514	-0.514	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.820	0.885	15.995	-16.346	-16.346	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.882	-0.946	19.822	12.821	12.821	0.000	0.000	0.000	0.000
74	H	74	ASN	0	0.008	-0.016	17.953	1.677	1.677	0.000	0.000	0.000	0.000
75	H	75	ALA	0	0.018	0.028	17.502	-0.680	-0.680	0.000	0.000	0.000	0.000
76	H	76	LYS	1	0.995	0.985	16.618	-13.630	-13.630	0.000	0.000	0.000	0.000
77	H	77	ASN	0	-0.005	0.011	11.691	-0.590	-0.590	0.000	0.000	0.000	0.000
78	H	78	THR	0	0.004	0.002	14.516	1.347	1.347	0.000	0.000	0.000	0.000
79	H	79	VAL	0	-0.030	-0.008	15.431	-0.951	-0.951	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.031	-0.031	18.041	0.344	0.344	0.000	0.000	0.000	0.000
81	H	81	LEU	0	0.000	-0.004	20.658	-0.234	-0.234	0.000	0.000	0.000	0.000
82	H	82	GLN	0	-0.033	-0.021	22.356	0.085	0.085	0.000	0.000	0.000	0.000
83	H	83	MET	0	-0.020	-0.011	24.275	0.001	0.001	0.000	0.000	0.000	0.000
84	H	84	ASN	0	0.085	0.047	27.480	0.020	0.020	0.000	0.000	0.000	0.000
85	H	85	SER	0	-0.002	-0.027	31.294	-0.002	-0.002	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.032	0.016	27.590	-0.032	-0.032	0.000	0.000	0.000	0.000
87	H	87	LYS	1	0.937	0.978	31.355	-9.539	-9.539	0.000	0.000	0.000	0.000
88	H	88	PRO	0	0.050	0.022	31.054	0.367	0.367	0.000	0.000	0.000	0.000
89	H	89	GLU	-1	-0.855	-0.941	30.574	9.596	9.596	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.800	-0.884	27.289	11.120	11.120	0.000	0.000	0.000	0.000
91	H	91	THR	0	-0.004	0.012	25.991	0.499	0.499	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.009	-0.010	22.424	-0.071	-0.071	0.000	0.000	0.000	0.000
93	H	93	VAL	0	-0.021	0.015	16.983	-0.117	-0.117	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.047	-0.050	18.388	-0.106	-0.106	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.045	0.011	12.704	0.420	0.420	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.082	0.033	11.085	2.253	2.253	0.000	0.000	0.000	0.000
97	H	98	ASN	0	0.008	-0.002	9.442	-0.087	-0.087	0.000	0.000	0.000	0.000
98	H	99	ARG	1	0.910	0.956	12.539	-15.772	-15.772	0.000	0.000	0.000	0.000
99	H	100	ALA	0	0.015	0.022	12.391	0.435	0.435	0.000	0.000	0.000	0.000
100	H	101	GLY	0	0.002	-0.009	12.840	-2.022	-2.022	0.000	0.000	0.000	0.000
101	H	102	TRP	0	-0.043	-0.034	12.644	1.117	1.117	0.000	0.000	0.000	0.000
102	H	103	GLY	0	0.022	0.021	12.702	0.483	0.483	0.000	0.000	0.000	0.000
103	H	104	MET	0	-0.025	0.020	7.216	2.066	2.066	0.000	0.000	0.000	0.000
104	H	105	GLY	0	0.051	0.008	8.782	-2.914	-2.914	0.000	0.000	0.000	0.000
105	H	106	ASP	-1	-0.844	-0.904	9.503	24.003	24.003	0.000	0.000	0.000	0.000
106	H	107	TYR	0	0.025	0.021	3.246	-8.715	-6.661	0.120	-0.917	-1.257	0.008
107	H	108	TRP	0	-0.021	-0.042	7.702	-5.240	-5.240	0.000	0.000	0.000	0.000
108	H	109	GLY	0	0.072	0.039	7.346	5.076	5.076	0.000	0.000	0.000	0.000
109	H	110	GLN	0	-0.040	-0.026	8.889	1.073	1.073	0.000	0.000	0.000	0.000
110	H	111	GLY	0	0.015	0.024	10.947	-1.603	-1.603	0.000	0.000	0.000	0.000
111	H	112	THR	0	-0.061	-0.042	14.337	-0.789	-0.789	0.000	0.000	0.000	0.000
112	H	113	GLN	0	-0.007	-0.003	17.590	-0.770	-0.770	0.000	0.000	0.000	0.000
113	H	114	VAL	0	0.007	0.008	21.010	-0.246	-0.246	0.000	0.000	0.000	0.000
114	H	115	THR	0	-0.031	-0.022	24.023	-0.058	-0.058	0.000	0.000	0.000	0.000
115	H	116	VAL	0	0.023	0.016	27.426	-0.189	-0.189	0.000	0.000	0.000	0.000
116	H	117	SER	0	0.007	-0.010	30.588	-0.243	-0.243	0.000	0.000	0.000	0.000
117	H	118	SER	0	0.014	0.006	33.813	0.066	0.066	0.000	0.000	0.000	0.000
118	H	119	ALA	0	-0.014	0.014	35.710	-0.199	-0.199	0.000	0.000	0.000	0.000
119	H	120	SER	0	0.010	-0.007	35.441	0.141	0.141	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.017	-0.020	31.472	-0.002	-0.002	0.000	0.000	0.000	0.000
121	H	122	LYS	1	0.837	0.941	34.380	-8.545	-8.545	0.000	0.000	0.000	0.000
122	H	123	GLY	0	0.052	0.027	33.946	0.301	0.301	0.000	0.000	0.000	0.000
123	H	124	PRO	0	-0.023	-0.023	32.227	-0.185	-0.185	0.000	0.000	0.000	0.000
124	H	125	SER	0	-0.027	-0.005	35.396	-0.103	-0.103	0.000	0.000	0.000	0.000
125	H	126	VAL	0	0.002	0.000	34.754	0.073	0.073	0.000	0.000	0.000	0.000
126	H	127	PHE	0	-0.013	-0.013	37.601	-0.264	-0.264	0.000	0.000	0.000	0.000
127	H	128	PRO	0	0.005	0.007	38.518	0.213	0.213	0.000	0.000	0.000	0.000
128	H	129	LEU	0	-0.045	-0.002	36.335	-0.208	-0.208	0.000	0.000	0.000	0.000
129	H	130	ALA	0	0.011	-0.009	39.527	0.133	0.133	0.000	0.000	0.000	0.000
130	H	131	PRO	0	0.051	0.033	40.599	-0.018	-0.018	0.000	0.000	0.000	0.000
131	H	132	SER	0	-0.031	-0.013	42.316	-0.224	-0.224	0.000	0.000	0.000	0.000
132	H	133	SER	0	0.002	-0.025	45.428	0.113	0.113	0.000	0.000	0.000	0.000
133	H	134	LYS	1	0.845	0.945	43.729	-7.563	-7.563	0.000	0.000	0.000	0.000
134	H	135	SER	0	0.118	0.079	47.463	-0.059	-0.059	0.000	0.000	0.000	0.000
135	H	136	THR	0	-0.003	-0.019	48.803	0.185	0.185	0.000	0.000	0.000	0.000
136	H	137	SER	0	0.047	0.035	46.399	0.034	0.034	0.000	0.000	0.000	0.000
137	H	138	GLY	0	0.019	0.024	44.401	0.192	0.192	0.000	0.000	0.000	0.000
138	H	139	GLY	0	-0.009	-0.023	43.283	0.027	0.027	0.000	0.000	0.000	0.000
139	H	140	THR	0	-0.031	-0.024	37.142	-0.034	-0.034	0.000	0.000	0.000	0.000
140	H	141	ALA	0	-0.004	-0.001	39.649	-0.097	-0.097	0.000	0.000	0.000	0.000
141	H	142	ALA	0	0.025	0.022	36.408	0.209	0.209	0.000	0.000	0.000	0.000
142	H	143	LEU	0	-0.022	0.007	35.774	-0.286	-0.286	0.000	0.000	0.000	0.000
143	H	144	GLY	0	0.076	-0.004	34.841	0.337	0.337	0.000	0.000	0.000	0.000
144	H	145	CYS	0	-0.074	-0.024	31.787	-0.017	-0.017	0.000	0.000	0.000	0.000
145	H	146	LEU	0	0.005	0.015	34.392	0.226	0.226	0.000	0.000	0.000	0.000
146	H	147	VAL	0	-0.018	-0.009	31.617	-0.188	-0.188	0.000	0.000	0.000	0.000
147	H	148	LYS	1	0.971	0.975	34.548	-7.757	-7.757	0.000	0.000	0.000	0.000
148	H	149	ASP	-1	-0.854	-0.931	36.943	8.079	8.079	0.000	0.000	0.000	0.000
149	H	150	TYR	0	0.031	0.026	29.365	0.012	0.012	0.000	0.000	0.000	0.000
150	H	151	PHE	0	0.034	0.030	32.004	0.134	0.134	0.000	0.000	0.000	0.000
151	H	152	PRO	0	0.047	0.022	28.173	-0.207	-0.207	0.000	0.000	0.000	0.000
152	H	153	GLU	-1	-0.831	-0.925	25.781	11.853	11.853	0.000	0.000	0.000	0.000
153	H	154	PRO	0	-0.057	-0.034	22.105	0.162	0.162	0.000	0.000	0.000	0.000
154	H	155	VAL	0	0.006	-0.008	25.201	-0.222	-0.222	0.000	0.000	0.000	0.000
155	H	156	THR	0	-0.054	-0.026	22.691	0.567	0.567	0.000	0.000	0.000	0.000
156	H	157	VAL	0	-0.009	-0.011	25.100	-0.401	-0.401	0.000	0.000	0.000	0.000
157	H	158	SER	0	-0.008	-0.001	24.991	0.481	0.481	0.000	0.000	0.000	0.000
158	H	159	TRP	0	0.060	0.039	26.807	-0.592	-0.592	0.000	0.000	0.000	0.000
159	H	160	ASN	0	0.090	0.036	27.961	0.364	0.364	0.000	0.000	0.000	0.000
160	H	161	SER	0	-0.047	-0.014	27.741	0.131	0.131	0.000	0.000	0.000	0.000
161	H	162	GLY	0	-0.012	0.006	25.950	0.525	0.525	0.000	0.000	0.000	0.000
162	H	163	ALA	0	-0.043	-0.032	22.947	0.041	0.041	0.000	0.000	0.000	0.000
163	H	164	LEU	0	0.029	0.019	24.935	0.136	0.136	0.000	0.000	0.000	0.000
164	H	165	THR	0	0.013	-0.007	23.040	-0.494	-0.494	0.000	0.000	0.000	0.000
165	H	166	SER	0	-0.034	-0.013	26.450	-0.046	-0.046	0.000	0.000	0.000	0.000
166	H	167	GLY	0	0.029	-0.001	28.710	-0.421	-0.421	0.000	0.000	0.000	0.000
167	H	168	VAL	0	-0.057	-0.027	26.372	-0.237	-0.237	0.000	0.000	0.000	0.000
168	H	169	HIS	0	0.022	0.016	26.752	0.705	0.705	0.000	0.000	0.000	0.000
169	H	170	THR	0	-0.007	-0.011	25.579	-0.708	-0.708	0.000	0.000	0.000	0.000
170	H	171	PHE	0	-0.004	-0.001	26.555	0.348	0.348	0.000	0.000	0.000	0.000
171	H	172	PRO	0	0.005	0.003	27.045	0.134	0.134	0.000	0.000	0.000	0.000
172	H	173	ALA	0	-0.014	-0.002	28.219	-0.452	-0.452	0.000	0.000	0.000	0.000
173	H	174	VAL	0	-0.013	0.001	30.448	0.026	0.026	0.000	0.000	0.000	0.000
174	H	175	LEU	0	-0.002	-0.001	32.525	-0.039	-0.039	0.000	0.000	0.000	0.000
175	H	176	GLN	0	-0.032	-0.004	34.541	-0.043	-0.043	0.000	0.000	0.000	0.000
176	H	177	SER	0	0.050	-0.001	38.165	0.136	0.136	0.000	0.000	0.000	0.000
177	H	178	SER	0	-0.038	-0.015	39.763	0.006	0.006	0.000	0.000	0.000	0.000
178	H	179	GLY	0	0.048	0.035	36.834	-0.049	-0.049	0.000	0.000	0.000	0.000
179	H	180	LEU	0	-0.089	-0.037	35.269	0.252	0.252	0.000	0.000	0.000	0.000
180	H	181	TYR	0	0.046	0.007	29.946	-0.084	-0.084	0.000	0.000	0.000	0.000
181	H	182	SER	0	-0.002	-0.009	33.634	-0.195	-0.195	0.000	0.000	0.000	0.000
182	H	183	LEU	0	0.010	0.017	28.149	0.053	0.053	0.000	0.000	0.000	0.000
183	H	184	SER	0	0.000	-0.012	31.868	-0.425	-0.425	0.000	0.000	0.000	0.000
184	H	185	SER	0	-0.002	0.022	28.709	0.253	0.253	0.000	0.000	0.000	0.000
185	H	186	VAL	0	0.005	-0.009	31.054	-0.379	-0.379	0.000	0.000	0.000	0.000
186	H	187	VAL	0	0.014	0.011	30.539	0.421	0.421	0.000	0.000	0.000	0.000
187	H	188	THR	0	-0.015	0.009	32.462	-0.453	-0.453	0.000	0.000	0.000	0.000
188	H	198	THR	0	0.047	0.028	37.233	-0.184	-0.184	0.000	0.000	0.000	0.000
189	H	199	TYR	0	-0.009	-0.007	33.837	0.171	0.171	0.000	0.000	0.000	0.000
190	H	200	ILE	0	-0.026	-0.021	34.306	-0.273	-0.273	0.000	0.000	0.000	0.000
191	H	202	ASN	0	0.014	-0.032	28.775	-0.048	-0.048	0.000	0.000	0.000	0.000
192	H	203	VAL	0	0.008	0.001	28.723	0.426	0.426	0.000	0.000	0.000	0.000
193	H	204	ASN	0	0.001	-0.006	26.227	-0.222	-0.222	0.000	0.000	0.000	0.000
194	H	205	HIS	0	0.040	0.038	27.203	0.199	0.199	0.000	0.000	0.000	0.000
195	H	206	LYS	1	1.003	0.991	21.420	-14.503	-14.503	0.000	0.000	0.000	0.000
196	H	207	PRO	0	-0.022	-0.010	26.376	-0.143	-0.143	0.000	0.000	0.000	0.000
197	H	208	SER	0	0.001	-0.013	28.466	-0.305	-0.305	0.000	0.000	0.000	0.000
198	H	209	ASN	0	-0.055	-0.035	29.205	0.037	0.037	0.000	0.000	0.000	0.000
199	H	210	THR	0	0.029	0.025	30.953	-0.329	-0.329	0.000	0.000	0.000	0.000
200	H	211	LYS	1	0.889	0.949	28.714	-10.425	-10.425	0.000	0.000	0.000	0.000
201	H	212	VAL	0	-0.015	-0.004	31.909	-0.338	-0.338	0.000	0.000	0.000	0.000
202	H	213	ASP	-1	-0.791	-0.862	32.468	10.159	10.159	0.000	0.000	0.000	0.000
203	H	214	LYS	1	0.908	0.942	34.797	-8.306	-8.306	0.000	0.000	0.000	0.000
204	H	215	LYS	1	0.899	0.953	36.699	-7.490	-7.490	0.000	0.000	0.000	0.000
205	H	216	VAL	0	-0.046	-0.024	36.998	-0.225	-0.225	0.000	0.000	0.000	0.000
206	H	217	GLU	-1	-0.903	-0.955	39.820	7.356	7.356	0.000	0.000	0.000	0.000
207	H	218	PRO	0	-0.004	-0.012	43.041	-0.016	-0.016	0.000	0.000	0.000	0.000
208	H	219	LYS	1	0.966	0.974	44.691	-7.277	-7.277	0.000	0.000	0.000	0.000
209	H	220	SER	0	0.002	0.026	48.187	-0.112	-0.112	0.000	0.000	0.000	0.000

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