FMO DATABASE

FMODB ID: G6451

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2040930.162051
FMO2-HF: Nuclear repulsion	1962241.470415
FMO2-HF: Total energy	-78688.691636
FMO2-MP2: Total energy	-78917.06046

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.
-101.909	-105.996	22.166	-10.905	-7.174	0.08

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 : -0.852 / q_NPA : -0.901

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	0.001	0.000	2.798	0.810	3.627	0.427	-1.449	-1.795	-0.004
4	H	4	LEU	0	-0.009	-0.004	5.582	-4.311	-4.311	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.028	0.011	9.022	0.672	0.672	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.786	-0.888	12.145	21.189	21.189	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.054	-0.029	15.348	-0.462	-0.462	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.030	-0.011	18.483	-0.156	-0.156	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.027	0.009	21.088	-0.511	-0.511	0.000	0.000	0.000	0.000
10	H	10	GLY	0	-0.007	-0.016	23.473	0.027	0.027	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.041	-0.006	26.741	0.053	0.053	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.014	-0.005	29.293	-0.112	-0.112	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.043	0.023	32.122	-0.150	-0.150	0.000	0.000	0.000	0.000
14	H	14	PRO	0	-0.001	-0.016	34.910	0.146	0.146	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.010	0.004	36.099	-0.218	-0.218	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.009	0.001	34.454	-0.048	-0.048	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.071	-0.060	31.463	0.155	0.155	0.000	0.000	0.000	0.000
18	H	18	LEU	0	0.007	0.006	25.365	-0.034	-0.034	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.875	0.943	23.208	-12.072	-12.072	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.015	0.021	20.017	0.216	0.216	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.005	-0.003	18.807	-0.539	-0.539	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.103	-0.043	13.099	-0.144	-0.144	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.022	0.039	13.576	-0.165	-0.165	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.007	-0.005	9.976	1.629	1.629	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.037	-0.023	7.333	-1.281	-1.281	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.087	0.033	4.388	2.399	2.415	-0.001	-0.041	0.027	0.000
27	H	27	PHE	0	0.037	0.014	5.108	1.753	1.846	-0.001	-0.009	-0.083	0.000
28	H	28	THR	0	0.027	0.018	7.804	-1.238	-1.238	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.036	0.020	11.557	-1.102	-1.102	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.013	-0.004	13.052	-0.315	-0.315	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.008	0.002	14.760	-1.193	-1.193	0.000	0.000	0.000	0.000
32	H	32	TYR	0	0.003	-0.004	11.067	0.293	0.293	0.000	0.000	0.000	0.000
33	H	33	ARG	1	0.843	0.934	15.283	-15.067	-15.067	0.000	0.000	0.000	0.000
34	H	34	MET	0	0.003	0.025	11.359	1.313	1.313	0.000	0.000	0.000	0.000
35	H	35	TYR	0	-0.143	-0.111	14.460	-1.801	-1.801	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.051	0.028	15.893	1.076	1.076	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.024	-0.010	17.254	-0.842	-0.842	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.820	0.898	19.134	-11.521	-11.521	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.027	0.007	19.938	0.782	0.782	0.000	0.000	0.000	0.000
40	H	40	PRO	0	0.027	0.014	22.626	-0.019	-0.019	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.009	0.009	25.578	0.319	0.319	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.025	0.016	26.142	-0.409	-0.409	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.861	0.928	25.929	-11.249	-11.249	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.062	0.034	23.395	0.517	0.517	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.013	0.003	17.436	-0.154	-0.154	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.814	-0.875	21.987	11.223	11.223	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.039	-0.023	19.900	0.179	0.179	0.000	0.000	0.000	0.000
48	H	48	VAL	0	0.000	0.011	21.577	-0.670	-0.670	0.000	0.000	0.000	0.000
49	H	49	SER	0	0.026	-0.015	21.582	-0.661	-0.661	0.000	0.000	0.000	0.000
50	H	50	ALA	0	-0.015	-0.012	19.886	0.877	0.877	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.010	0.012	18.917	-0.839	-0.839	0.000	0.000	0.000	0.000
52	H	52	SER	0	-0.006	-0.009	19.235	0.791	0.791	0.000	0.000	0.000	0.000
53	H	53	ALA	0	0.017	0.008	18.343	0.101	0.101	0.000	0.000	0.000	0.000
54	H	54	GLY	0	0.065	0.029	19.321	0.149	0.149	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.040	-0.015	21.915	-0.474	-0.474	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.001	0.000	23.442	-0.180	-0.180	0.000	0.000	0.000	0.000
57	H	57	SER	0	-0.001	0.009	24.986	-0.337	-0.337	0.000	0.000	0.000	0.000
58	H	58	THR	0	0.004	-0.001	24.128	0.576	0.576	0.000	0.000	0.000	0.000
59	H	59	TYR	0	0.022	0.003	23.639	-0.176	-0.176	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.070	0.050	24.698	0.549	0.549	0.000	0.000	0.000	0.000
61	H	61	GLY	0	0.088	0.055	26.154	-0.285	-0.285	0.000	0.000	0.000	0.000
62	H	62	ASP	-1	-0.848	-0.937	27.619	9.883	9.883	0.000	0.000	0.000	0.000
63	H	63	SER	0	-0.016	0.000	28.570	-0.321	-0.321	0.000	0.000	0.000	0.000
64	H	64	VAL	0	-0.033	-0.030	26.532	-0.161	-0.161	0.000	0.000	0.000	0.000
65	H	65	LYS	1	0.805	0.888	29.749	-10.279	-10.279	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.029	0.030	31.197	0.005	0.005	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.724	0.831	30.793	-10.116	-10.116	0.000	0.000	0.000	0.000
68	H	68	PHE	0	0.002	-0.004	25.551	0.101	0.101	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.022	-0.019	26.932	-0.325	-0.325	0.000	0.000	0.000	0.000
70	H	70	ILE	0	-0.020	0.007	19.427	0.224	0.224	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.013	-0.021	22.165	-0.473	-0.473	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.823	0.898	15.771	-15.643	-15.643	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.789	-0.845	19.158	12.573	12.573	0.000	0.000	0.000	0.000
74	H	74	ASN	0	0.038	0.009	17.461	1.358	1.358	0.000	0.000	0.000	0.000
75	H	75	ALA	0	0.044	0.028	17.235	-0.676	-0.676	0.000	0.000	0.000	0.000
76	H	76	LYS	1	0.842	0.916	16.120	-12.893	-12.893	0.000	0.000	0.000	0.000
77	H	77	ASN	0	0.033	0.004	11.869	-0.641	-0.641	0.000	0.000	0.000	0.000
78	H	78	THR	0	0.015	0.009	14.265	1.064	1.064	0.000	0.000	0.000	0.000
79	H	79	VAL	0	-0.025	-0.006	14.815	-0.790	-0.790	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.031	-0.063	17.495	0.160	0.160	0.000	0.000	0.000	0.000
81	H	81	LEU	0	-0.005	-0.008	20.596	-0.084	-0.084	0.000	0.000	0.000	0.000
82	H	82	GLN	0	-0.002	0.006	22.684	0.136	0.136	0.000	0.000	0.000	0.000
83	H	83	MET	0	-0.027	-0.012	24.518	0.188	0.188	0.000	0.000	0.000	0.000
84	H	84	ASN	0	0.085	0.047	27.991	-0.064	-0.064	0.000	0.000	0.000	0.000
85	H	85	SER	0	0.022	0.007	31.837	-0.051	-0.051	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.012	0.014	28.480	0.036	0.036	0.000	0.000	0.000	0.000
87	H	87	LYS	1	0.857	0.905	32.246	-9.194	-9.194	0.000	0.000	0.000	0.000
88	H	88	PRO	0	0.056	0.026	32.250	0.322	0.322	0.000	0.000	0.000	0.000
89	H	89	GLU	-1	-0.806	-0.893	31.894	9.379	9.379	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.769	-0.832	28.348	10.714	10.714	0.000	0.000	0.000	0.000
91	H	91	THR	0	-0.028	-0.005	27.154	0.476	0.476	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.011	-0.013	23.788	-0.059	-0.059	0.000	0.000	0.000	0.000
93	H	93	VAL	0	0.016	0.030	18.496	-0.083	-0.083	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.037	-0.040	19.551	-0.150	-0.150	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.040	0.006	14.347	0.401	0.401	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.081	0.036	11.171	1.947	1.947	0.000	0.000	0.000	0.000
97	H	98	ASN	0	-0.014	-0.027	8.883	-0.367	-0.367	0.000	0.000	0.000	0.000
98	H	99	ARG	1	0.912	0.957	12.015	-15.954	-15.954	0.000	0.000	0.000	0.000
99	H	100	ALA	0	-0.011	0.002	12.126	0.619	0.619	0.000	0.000	0.000	0.000
100	H	101	GLY	0	-0.004	-0.012	12.563	-2.133	-2.133	0.000	0.000	0.000	0.000
101	H	102	TRP	0	-0.054	-0.032	12.275	1.422	1.422	0.000	0.000	0.000	0.000
102	H	103	GLY	0	0.039	0.034	11.910	0.090	0.090	0.000	0.000	0.000	0.000
103	H	104	MET	0	-0.029	0.016	6.559	3.020	3.020	0.000	0.000	0.000	0.000
104	H	105	GLY	0	0.060	0.013	8.284	-3.488	-3.488	0.000	0.000	0.000	0.000
105	H	106	ASP	-1	-0.789	-0.883	9.169	23.362	23.362	0.000	0.000	0.000	0.000
106	H	107	TYR	0	-0.028	-0.028	1.587	-35.399	-42.412	21.741	-9.406	-5.323	0.084
107	H	108	TRP	0	-0.036	-0.046	7.641	-5.380	-5.380	0.000	0.000	0.000	0.000
108	H	109	GLY	0	0.022	0.021	8.157	3.541	3.541	0.000	0.000	0.000	0.000
109	H	110	GLN	0	-0.061	-0.044	9.181	2.359	2.359	0.000	0.000	0.000	0.000
110	H	111	GLY	0	0.005	0.005	12.261	-1.191	-1.191	0.000	0.000	0.000	0.000
111	H	112	THR	0	-0.048	-0.037	15.629	-0.630	-0.630	0.000	0.000	0.000	0.000
112	H	113	GLN	0	0.008	0.006	18.890	-0.195	-0.195	0.000	0.000	0.000	0.000
113	H	114	VAL	0	-0.014	0.005	22.436	-0.268	-0.268	0.000	0.000	0.000	0.000
114	H	115	THR	0	-0.044	-0.034	25.341	-0.049	-0.049	0.000	0.000	0.000	0.000
115	H	116	VAL	0	0.016	0.022	28.967	-0.146	-0.146	0.000	0.000	0.000	0.000
116	H	117	SER	0	0.014	-0.006	32.063	-0.238	-0.238	0.000	0.000	0.000	0.000
117	H	118	SER	0	0.028	0.010	35.405	0.073	0.073	0.000	0.000	0.000	0.000
118	H	119	ALA	0	-0.027	0.001	36.944	-0.178	-0.178	0.000	0.000	0.000	0.000
119	H	120	SER	0	0.014	-0.003	36.863	0.153	0.153	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.024	-0.012	33.319	0.006	0.006	0.000	0.000	0.000	0.000
121	H	122	LYS	1	0.826	0.918	35.750	-8.374	-8.374	0.000	0.000	0.000	0.000
122	H	123	GLY	0	0.048	0.027	34.825	0.284	0.284	0.000	0.000	0.000	0.000
123	H	124	PRO	0	-0.049	-0.015	33.043	-0.243	-0.243	0.000	0.000	0.000	0.000
124	H	125	SER	0	0.015	0.012	36.096	-0.105	-0.105	0.000	0.000	0.000	0.000
125	H	126	VAL	0	0.015	0.007	35.499	0.073	0.073	0.000	0.000	0.000	0.000
126	H	127	PHE	0	-0.002	-0.015	38.266	-0.244	-0.244	0.000	0.000	0.000	0.000
127	H	128	PRO	0	0.016	0.014	39.009	0.181	0.181	0.000	0.000	0.000	0.000
128	H	129	LEU	0	-0.035	-0.019	36.934	-0.269	-0.269	0.000	0.000	0.000	0.000
129	H	130	ALA	0	0.015	0.001	39.619	0.143	0.143	0.000	0.000	0.000	0.000
130	H	131	PRO	0	0.035	0.035	40.873	0.010	0.010	0.000	0.000	0.000	0.000
131	H	132	SER	0	0.003	0.001	42.265	-0.229	-0.229	0.000	0.000	0.000	0.000
132	H	133	SER	0	0.018	0.006	45.099	0.157	0.157	0.000	0.000	0.000	0.000
133	H	134	LYS	1	0.834	0.916	42.924	-7.543	-7.543	0.000	0.000	0.000	0.000
134	H	135	SER	0	0.064	0.029	46.916	-0.014	-0.014	0.000	0.000	0.000	0.000
135	H	136	THR	0	-0.003	-0.016	48.884	0.147	0.147	0.000	0.000	0.000	0.000
136	H	137	SER	0	0.041	0.031	46.675	0.012	0.012	0.000	0.000	0.000	0.000
137	H	138	GLY	0	0.023	0.035	44.287	0.187	0.187	0.000	0.000	0.000	0.000
138	H	139	GLY	0	-0.005	-0.015	43.282	0.031	0.031	0.000	0.000	0.000	0.000
139	H	140	THR	0	-0.020	-0.014	37.357	-0.032	-0.032	0.000	0.000	0.000	0.000
140	H	141	ALA	0	-0.016	-0.013	39.213	-0.166	-0.166	0.000	0.000	0.000	0.000
141	H	142	ALA	0	0.031	0.018	36.124	0.217	0.217	0.000	0.000	0.000	0.000
142	H	143	LEU	0	-0.025	-0.004	36.037	-0.312	-0.312	0.000	0.000	0.000	0.000
143	H	144	GLY	0	0.053	0.004	34.896	0.341	0.341	0.000	0.000	0.000	0.000
144	H	145	CYS	0	-0.077	-0.009	32.079	-0.061	-0.061	0.000	0.000	0.000	0.000
145	H	146	LEU	0	0.033	0.044	34.598	0.264	0.264	0.000	0.000	0.000	0.000
146	H	147	VAL	0	-0.021	-0.022	32.298	-0.142	-0.142	0.000	0.000	0.000	0.000
147	H	148	LYS	1	0.913	0.929	34.908	-7.604	-7.604	0.000	0.000	0.000	0.000
148	H	149	ASP	-1	-0.798	-0.868	37.483	7.819	7.819	0.000	0.000	0.000	0.000
149	H	150	TYR	0	0.006	0.009	30.227	-0.165	-0.165	0.000	0.000	0.000	0.000
150	H	151	PHE	0	0.054	0.028	33.283	0.112	0.112	0.000	0.000	0.000	0.000
151	H	152	PRO	0	0.046	0.028	29.695	-0.183	-0.183	0.000	0.000	0.000	0.000
152	H	153	GLU	-1	-0.848	-0.928	26.817	11.401	11.401	0.000	0.000	0.000	0.000
153	H	154	PRO	0	-0.031	-0.024	23.221	0.059	0.059	0.000	0.000	0.000	0.000
154	H	155	VAL	0	0.003	-0.012	26.125	-0.262	-0.262	0.000	0.000	0.000	0.000
155	H	156	THR	0	-0.035	-0.006	23.540	0.593	0.593	0.000	0.000	0.000	0.000
156	H	157	VAL	0	-0.002	-0.017	25.949	-0.504	-0.504	0.000	0.000	0.000	0.000
157	H	158	SER	0	-0.050	-0.024	25.364	0.395	0.395	0.000	0.000	0.000	0.000
158	H	159	TRP	0	0.064	0.035	27.230	-0.616	-0.616	0.000	0.000	0.000	0.000
159	H	160	ASN	0	0.021	0.017	27.974	0.350	0.350	0.000	0.000	0.000	0.000
160	H	161	SER	0	0.021	0.006	29.144	0.192	0.192	0.000	0.000	0.000	0.000
161	H	162	GLY	0	-0.019	-0.022	25.511	0.378	0.378	0.000	0.000	0.000	0.000
162	H	163	ALA	0	0.023	0.008	23.400	-0.282	-0.282	0.000	0.000	0.000	0.000
163	H	164	LEU	0	0.023	0.039	24.639	0.081	0.081	0.000	0.000	0.000	0.000
164	H	165	THR	0	0.006	-0.007	22.933	-0.431	-0.431	0.000	0.000	0.000	0.000
165	H	166	SER	0	-0.008	-0.009	26.267	-0.059	-0.059	0.000	0.000	0.000	0.000
166	H	167	GLY	0	0.032	0.011	28.702	-0.369	-0.369	0.000	0.000	0.000	0.000
167	H	168	VAL	0	-0.056	-0.021	26.069	-0.213	-0.213	0.000	0.000	0.000	0.000
168	H	169	HIS	0	0.009	0.015	26.486	0.730	0.730	0.000	0.000	0.000	0.000
169	H	170	THR	0	0.001	-0.001	26.124	-0.634	-0.634	0.000	0.000	0.000	0.000
170	H	171	PHE	0	-0.006	0.005	27.000	0.354	0.354	0.000	0.000	0.000	0.000
171	H	172	PRO	0	0.025	-0.003	26.877	0.046	0.046	0.000	0.000	0.000	0.000
172	H	173	ALA	0	-0.013	0.004	28.695	-0.399	-0.399	0.000	0.000	0.000	0.000
173	H	174	VAL	0	-0.010	0.001	31.173	0.036	0.036	0.000	0.000	0.000	0.000
174	H	175	LEU	0	-0.007	-0.006	33.459	-0.086	-0.086	0.000	0.000	0.000	0.000
175	H	176	GLN	0	-0.033	-0.016	35.173	-0.229	-0.229	0.000	0.000	0.000	0.000
176	H	177	SER	0	0.042	0.002	38.970	0.110	0.110	0.000	0.000	0.000	0.000
177	H	178	SER	0	-0.014	0.001	41.001	-0.038	-0.038	0.000	0.000	0.000	0.000
178	H	179	GLY	0	0.011	0.013	38.088	-0.037	-0.037	0.000	0.000	0.000	0.000
179	H	180	LEU	0	-0.059	-0.020	36.520	0.261	0.261	0.000	0.000	0.000	0.000
180	H	181	TYR	0	0.019	-0.003	30.111	-0.165	-0.165	0.000	0.000	0.000	0.000
181	H	182	SER	0	-0.024	-0.024	34.817	-0.202	-0.202	0.000	0.000	0.000	0.000
182	H	183	LEU	0	0.027	0.034	28.834	0.088	0.088	0.000	0.000	0.000	0.000
183	H	184	SER	0	-0.003	-0.025	32.164	-0.466	-0.466	0.000	0.000	0.000	0.000
184	H	185	SER	0	-0.021	-0.001	28.881	0.294	0.294	0.000	0.000	0.000	0.000
185	H	186	VAL	0	0.011	-0.005	30.905	-0.421	-0.421	0.000	0.000	0.000	0.000
186	H	187	VAL	0	0.015	0.026	30.400	0.416	0.416	0.000	0.000	0.000	0.000
187	H	188	THR	0	-0.005	-0.009	32.389	-0.443	-0.443	0.000	0.000	0.000	0.000
188	H	198	THR	0	0.055	0.028	37.361	-0.179	-0.179	0.000	0.000	0.000	0.000
189	H	199	TYR	0	-0.035	-0.020	33.197	0.154	0.154	0.000	0.000	0.000	0.000
190	H	200	ILE	0	-0.024	-0.029	34.430	-0.288	-0.288	0.000	0.000	0.000	0.000
191	H	202	ASN	0	0.002	-0.017	29.764	-0.262	-0.262	0.000	0.000	0.000	0.000
192	H	203	VAL	0	0.021	0.013	29.442	0.414	0.414	0.000	0.000	0.000	0.000
193	H	204	ASN	0	0.018	0.003	26.368	-0.434	-0.434	0.000	0.000	0.000	0.000
194	H	205	HIS	0	0.022	0.024	27.965	0.172	0.172	0.000	0.000	0.000	0.000
195	H	206	LYS	1	1.011	0.994	22.258	-13.737	-13.737	0.000	0.000	0.000	0.000
196	H	207	PRO	0	-0.021	-0.004	27.378	-0.123	-0.123	0.000	0.000	0.000	0.000
197	H	208	SER	0	0.017	-0.007	29.621	-0.277	-0.277	0.000	0.000	0.000	0.000
198	H	209	ASN	0	0.010	-0.001	28.948	-0.055	-0.055	0.000	0.000	0.000	0.000
199	H	210	THR	0	0.039	0.035	31.316	-0.155	-0.155	0.000	0.000	0.000	0.000
200	H	211	LYS	1	0.800	0.877	29.078	-10.060	-10.060	0.000	0.000	0.000	0.000
201	H	212	VAL	0	-0.030	-0.017	32.772	-0.333	-0.333	0.000	0.000	0.000	0.000
202	H	213	ASP	-1	-0.819	-0.882	33.257	9.699	9.699	0.000	0.000	0.000	0.000
203	H	214	LYS	1	0.843	0.907	35.417	-8.274	-8.274	0.000	0.000	0.000	0.000
204	H	215	LYS	1	0.862	0.934	36.896	-7.259	-7.259	0.000	0.000	0.000	0.000
205	H	216	VAL	0	-0.044	-0.022	37.043	-0.180	-0.180	0.000	0.000	0.000	0.000
206	H	217	GLU	-1	-0.821	-0.903	40.053	7.344	7.344	0.000	0.000	0.000	0.000
207	H	218	PRO	0	0.025	-0.005	42.973	-0.015	-0.015	0.000	0.000	0.000	0.000
208	H	219	LYS	1	0.934	0.976	44.424	-7.239	-7.239	0.000	0.000	0.000	0.000
209	H	220	SER	0	0.005	0.020	48.334	-0.094	-0.094	0.000	0.000	0.000	0.000

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