FMO DATABASE

FMODB ID: 6RN4Z

Calculation Name: 3FID-A-Xray549

Preferred Name:

Target Type:

Ligand Name: pentaethylene glycol monodecyl ether

Ligand 3-letter code: CXE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FID

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZPT3

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	296
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4191545.071498
FMO2-HF: Nuclear repulsion	4079715.694777
FMO2-HF: Total energy	-111829.376721
FMO2-MP2: Total energy	-112163.23001

3D Structure Molmil

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(A:1:SER)

Summations of interaction energy for fragment #1(A:1:SER)

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.
-306.528	-314.195	58.71	-27.821	-23.22	-0.207

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.749 / q_NPA : 0.825

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	A	3	LEU	0	-0.030	-0.003	3.858	4.741	6.397	-0.019	-0.857	-0.780	-0.001
41	A	41	TYR	0	-0.033	-0.016	2.390	-1.428	0.158	1.071	-0.938	-1.720	0.005
42	A	42	SER	0	0.008	-0.012	4.356	5.641	5.744	-0.001	-0.025	-0.078	0.000
43	A	43	HIS	0	-0.004	0.005	2.140	-19.686	-15.629	4.955	-4.212	-4.801	0.010
44	A	44	ASP	-1	-0.789	-0.884	1.595	-141.809	-154.967	35.325	-13.363	-8.803	-0.122
45	A	45	LEU	0	-0.003	0.007	4.116	1.954	2.081	-0.001	-0.023	-0.102	0.000
50	A	50	GLN	0	0.020	-0.004	3.456	4.270	4.476	0.005	-0.053	-0.157	0.000
211	A	211	GLN	0	-0.008	-0.007	5.179	-6.701	-6.666	-0.001	0.000	-0.033	0.000
296	A	296	PHE	-1	-0.834	-0.901	1.671	-116.709	-118.988	17.376	-8.350	-6.746	-0.099
4	A	4	ALA	0	0.012	0.016	6.209	1.196	1.196	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.008	-0.007	9.785	1.624	1.624	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.050	-0.051	13.399	0.022	0.022	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.008	-0.005	16.092	0.600	0.600	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.002	-0.001	19.872	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.007	-0.007	22.746	0.482	0.482	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.760	-0.867	26.473	-10.094	-10.094	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.915	-0.935	29.823	-9.954	-9.954	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.021	-0.011	27.860	-0.459	-0.459	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.040	0.012	28.587	-0.267	-0.267	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.048	-0.038	26.861	0.269	0.269	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.011	0.003	24.230	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.027	0.028	28.954	-0.131	-0.131	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.004	-0.014	31.875	0.176	0.176	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.007	-0.003	29.394	0.113	0.113	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.014	-0.003	27.803	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.043	0.016	30.840	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.047	-0.017	33.782	0.251	0.251	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.061	-0.016	28.135	0.114	0.114	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.049	-0.059	26.832	0.103	0.103	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.013	0.021	33.777	0.210	0.210	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.075	-0.061	36.281	-0.210	-0.210	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.049	0.022	37.727	-0.104	-0.104	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.011	0.015	33.652	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.012	0.001	33.818	-0.322	-0.322	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.856	-0.904	35.010	-8.015	-8.015	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.711	0.837	35.671	8.695	8.695	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.038	0.007	33.082	-0.173	-0.173	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.819	-0.878	32.131	-9.183	-9.183	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.044	-0.052	22.468	-0.134	-0.134	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.061	-0.036	28.459	-0.084	-0.084	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.006	-0.006	25.945	-0.079	-0.079	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.027	0.020	22.573	0.134	0.134	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.055	-0.014	18.436	-0.211	-0.211	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.013	-0.005	11.875	0.511	0.511	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.000	0.010	11.503	-0.366	-0.366	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.038	0.011	10.336	1.042	1.042	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.041	-0.028	7.024	4.546	4.546	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.829	-0.905	6.869	-38.874	-38.874	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.012	0.002	7.867	-0.595	-0.595	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.033	-0.012	8.880	3.002	3.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.006	0.005	6.714	5.041	5.041	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.018	0.000	6.748	-4.975	-4.975	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.002	-0.003	8.519	2.673	2.673	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.040	-0.016	10.377	-1.638	-1.638	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.001	0.015	13.056	1.293	1.293	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.027	0.012	16.131	-0.467	-0.467	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.038	-0.027	18.579	0.484	0.484	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.780	-0.821	21.678	-14.577	-14.577	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.021	-0.016	24.349	0.457	0.457	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.008	-0.007	25.641	-0.177	-0.177	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.031	-0.037	30.854	0.237	0.237	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.002	0.019	34.296	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.063	0.030	36.701	-0.252	-0.252	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.057	0.028	38.425	0.248	0.248	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.014	-0.022	40.883	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.016	-0.025	41.285	0.340	0.340	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.881	0.965	34.352	9.123	9.123	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.931	0.953	39.930	7.551	7.551	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.879	0.957	42.764	7.049	7.049	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.026	-0.004	43.447	-0.150	-0.150	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.929	-0.948	43.865	-6.659	-6.659	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.014	-0.013	41.223	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.036	-0.022	42.442	0.203	0.203	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.902	0.941	43.137	6.811	6.811	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.004	0.008	43.749	0.131	0.131	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.751	-0.846	39.005	-8.206	-8.206	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.775	0.905	31.406	9.715	9.715	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.037	0.012	37.600	0.073	0.073	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.010	0.003	34.234	-0.196	-0.196	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.016	-0.003	32.001	0.034	0.034	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.013	0.015	27.576	-0.169	-0.169	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.009	-0.001	22.648	0.233	0.233	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.011	0.018	22.001	-0.483	-0.483	0.000	0.000	0.000	0.000
84	A	84	HIS	1	0.767	0.856	19.529	14.864	14.864	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.002	-0.013	16.131	-0.425	-0.425	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.022	0.008	15.937	0.959	0.959	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.005	12.416	-1.210	-1.210	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.827	-0.919	11.650	-21.596	-21.596	0.000	0.000	0.000	0.000
89	A	89	TRP	0	-0.016	0.002	10.470	-2.924	-2.924	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.018	-0.027	9.286	3.388	3.388	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.004	-0.005	9.926	-2.223	-2.223	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.002	0.004	11.865	1.759	1.759	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.005	0.004	14.116	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.009	-0.016	17.243	0.667	0.667	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.039	0.013	17.036	-1.392	-1.392	0.000	0.000	0.000	0.000
96	A	96	TRP	0	-0.032	-0.010	18.331	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.017	0.009	18.773	0.745	0.745	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.847	0.910	10.275	25.700	25.700	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.020	-0.012	15.581	1.425	1.425	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.779	0.864	12.468	18.937	18.937	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.007	0.000	15.145	1.453	1.453	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.060	0.029	15.297	-1.392	-1.392	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.098	-0.051	16.748	1.367	1.367	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.768	-0.845	17.755	-17.048	-17.048	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.006	-0.009	19.825	0.792	0.792	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.027	-0.003	21.893	-0.545	-0.545	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.020	0.001	24.457	0.413	0.413	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.024	-0.004	27.197	-0.324	-0.324	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.063	0.038	29.819	0.312	0.312	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.008	-0.008	31.239	-0.270	-0.270	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.790	-0.851	30.039	-9.433	-9.433	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.049	-0.021	27.073	-0.380	-0.380	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.034	0.024	26.944	-0.402	-0.402	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.027	-0.009	28.939	-0.128	-0.128	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.016	0.013	29.871	0.192	0.192	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.903	-0.957	30.335	-9.242	-9.242	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.027	-0.013	25.754	0.075	0.075	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.077	0.047	28.936	0.188	0.188	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.005	-0.015	31.253	0.196	0.196	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.894	0.955	26.200	11.180	11.180	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.007	0.002	29.068	0.055	0.055	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.020	0.000	30.875	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.967	0.988	33.386	8.936	8.936	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.092	-0.043	30.017	0.131	0.131	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.016	-0.007	31.991	0.037	0.037	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.017	0.010	34.685	0.156	0.156	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.011	-0.001	36.566	0.193	0.193	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.933	-0.973	38.374	-7.455	-7.455	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.965	0.972	37.725	7.506	7.506	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.015	0.010	35.343	0.155	0.155	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.016	-0.007	38.911	-0.119	-0.119	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.047	0.033	40.575	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.013	-0.014	31.351	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.046	-0.024	37.884	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.775	-0.851	40.672	-7.166	-7.166	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.008	-0.001	34.030	-0.255	-0.255	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.036	-0.006	34.522	0.178	0.178	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.799	-0.895	35.580	-7.803	-7.803	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.021	-0.026	33.275	-0.329	-0.329	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.867	0.949	31.867	9.150	9.150	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.004	-0.025	28.245	-0.434	-0.434	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.020	-0.023	27.937	0.337	0.337	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.007	0.007	24.273	-0.200	-0.200	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.031	-0.015	21.925	0.171	0.171	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.024	0.017	21.632	-0.622	-0.622	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.879	0.926	17.104	16.876	16.876	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.023	0.012	19.026	-0.472	-0.472	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.046	-0.010	16.104	0.402	0.402	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.004	0.004	18.780	-0.597	-0.597	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.029	-0.001	18.642	0.545	0.545	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.009	0.015	19.938	-0.473	-0.473	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.018	-0.021	16.673	-0.456	-0.456	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.041	-0.008	19.820	-0.284	-0.284	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.011	-0.010	19.266	-0.101	-0.101	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.044	-0.013	21.328	0.117	0.117	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.844	-0.907	18.895	-17.056	-17.056	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.011	-0.013	21.874	0.709	0.709	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.020	-0.019	23.843	-0.200	-0.200	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.020	0.018	20.311	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.036	-0.008	19.089	-0.985	-0.985	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.013	-0.010	17.170	0.263	0.263	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.015	-0.009	19.256	-0.122	-0.122	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.020	0.001	20.440	0.124	0.124	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.018	-0.008	21.406	0.163	0.163	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.009	0.002	17.639	-0.319	-0.319	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.015	0.004	21.453	0.043	0.043	0.000	0.000	0.000	0.000
167	A	167	GLU	0	-0.028	-0.048	21.211	-0.397	-0.397	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.003	0.000	22.889	0.685	0.685	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.013	-0.007	21.352	-0.965	-0.965	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.027	-0.012	22.475	0.722	0.722	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.011	0.009	22.406	-0.671	-0.671	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.045	0.015	24.605	0.583	0.583	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.034	0.021	25.932	-0.473	-0.473	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.032	-0.036	28.372	0.040	0.040	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.026	0.009	26.132	0.339	0.339	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.053	0.005	25.814	0.174	0.174	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.081	-0.037	27.751	-0.370	-0.370	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.031	0.009	23.039	0.315	0.315	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.009	0.019	27.132	-0.380	-0.380	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.019	0.004	25.837	0.331	0.331	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.007	-0.012	26.257	-0.146	-0.146	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.057	0.028	25.600	0.319	0.319	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.052	-0.012	24.151	-0.117	-0.117	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.006	0.002	19.561	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.022	-0.005	22.298	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.013	-0.006	18.207	-0.218	-0.218	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.008	0.006	19.952	0.373	0.373	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.061	0.023	16.398	-0.366	-0.366	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.027	-0.014	14.238	-0.198	-0.198	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.714	-0.858	9.840	-31.087	-31.087	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.935	0.987	13.159	17.910	17.910	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.022	0.001	8.578	2.060	2.060	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.100	0.038	9.561	0.418	0.418	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.051	-0.026	11.027	0.674	0.674	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.016	-0.013	13.241	0.991	0.991	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.797	-0.879	9.846	-28.825	-28.825	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.029	-0.009	12.927	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.063	0.012	16.077	-0.368	-0.368	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.019	0.012	18.032	-0.237	-0.237	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.063	0.022	20.758	-0.102	-0.102	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.053	-0.020	20.246	-0.690	-0.690	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.000	0.007	17.267	-0.628	-0.628	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.045	-0.016	16.485	-1.212	-1.212	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.850	0.898	7.284	31.231	31.231	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.842	0.906	12.224	14.702	14.702	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.086	0.046	12.107	-0.345	-0.345	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.047	0.000	7.439	-2.701	-2.701	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.006	0.004	6.478	2.117	2.117	0.000	0.000	0.000	0.000
209	A	209	HIS	0	-0.034	0.016	5.469	-7.035	-7.035	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.039	-0.059	5.146	6.422	6.422	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.806	0.913	7.434	25.719	25.719	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.844	-0.913	7.981	-35.860	-35.860	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.017	-0.014	9.853	3.294	3.294	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.017	-0.009	12.086	-1.135	-1.135	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.005	0.024	8.847	0.144	0.144	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.005	-0.017	12.759	1.059	1.059	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.834	0.920	13.952	21.218	21.218	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.007	-0.001	16.301	0.267	0.267	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.012	-0.012	17.549	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.039	0.021	20.853	0.368	0.368	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.002	-0.005	23.643	-0.188	-0.188	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.029	-0.004	24.607	0.207	0.207	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.823	-0.900	23.785	-13.205	-13.205	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.845	0.899	26.502	9.610	9.610	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.841	0.904	25.152	11.546	11.546	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.841	-0.890	29.629	-8.532	-8.532	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.054	-0.045	30.245	-0.319	-0.319	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.855	-0.914	32.036	-8.760	-8.760	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.804	0.898	31.187	9.660	9.660	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.064	0.032	30.547	-0.448	-0.448	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.002	-0.006	31.235	0.345	0.345	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.040	-0.032	29.411	0.185	0.185	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.065	-0.024	32.547	0.184	0.184	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.043	0.015	34.952	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.007	0.011	36.276	0.085	0.085	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.788	0.887	37.075	7.499	7.499	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.011	-0.018	39.304	-0.160	-0.160	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.006	0.005	37.990	0.157	0.157	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.058	-0.034	41.825	0.221	0.221	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.017	-0.032	44.617	0.116	0.116	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.792	0.908	44.342	6.894	6.894	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.002	-0.005	43.829	0.117	0.117	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.858	-0.909	40.325	-7.775	-7.775	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.039	-0.049	40.058	0.158	0.158	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.034	-0.014	38.146	0.184	0.184	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.880	-0.926	40.805	-7.164	-7.164	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.027	-0.025	35.586	-0.055	-0.055	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.072	-0.047	36.715	0.402	0.402	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.939	0.969	35.588	7.765	7.765	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.010	-0.020	34.230	-0.183	-0.183	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.038	-0.010	30.220	0.132	0.132	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.782	-0.857	30.078	-9.926	-9.926	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.773	-0.871	23.048	-13.348	-13.348	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.011	-0.008	26.281	-0.254	-0.254	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.831	0.909	20.256	14.570	14.570	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.022	0.011	23.751	0.041	0.041	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.026	0.014	20.750	0.136	0.136	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.041	-0.010	18.774	0.110	0.110	0.000	0.000	0.000	0.000
260	A	260	THR	0	0.004	-0.010	12.366	-0.139	-0.139	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.013	-0.008	15.548	0.324	0.324	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.043	0.013	12.900	-0.378	-0.378	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.023	-0.005	13.145	0.914	0.914	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.006	0.042	8.537	0.705	0.705	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.003	0.001	8.512	2.716	2.716	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.008	-0.016	9.012	-2.289	-2.289	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.024	-0.002	10.913	1.422	1.422	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.012	-0.001	12.584	-0.026	-0.026	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.009	0.006	13.879	-0.248	-0.248	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.031	0.003	16.559	0.487	0.487	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.033	-0.034	19.430	-0.164	-0.164	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.024	0.009	21.371	0.346	0.346	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.011	0.009	21.870	-0.262	-0.262	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.914	0.944	25.755	9.965	9.965	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.052	-0.006	27.201	-0.304	-0.304	0.000	0.000	0.000	0.000
276	A	276	THR	0	0.011	0.001	29.692	0.198	0.198	0.000	0.000	0.000	0.000
277	A	277	SER	0	0.009	0.007	33.140	-0.152	-0.152	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.761	-0.862	30.422	-10.175	-10.175	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.012	-0.015	34.704	0.050	0.050	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.920	0.973	38.360	7.207	7.207	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.052	-0.042	41.898	0.099	0.099	0.000	0.000	0.000	0.000
282	A	282	GLY	0	-0.019	0.007	38.716	0.060	0.060	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.874	-0.945	38.122	-7.933	-7.933	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.800	-0.914	34.559	-9.304	-9.304	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.080	-0.056	28.665	-0.035	-0.035	0.000	0.000	0.000	0.000
286	A	286	SER	0	-0.049	-0.041	29.733	-0.323	-0.323	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.003	-0.001	22.851	-0.146	-0.146	0.000	0.000	0.000	0.000
288	A	288	ILE	0	0.007	0.012	23.892	-0.179	-0.179	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.028	-0.027	17.779	0.761	0.761	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.017	0.014	19.484	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.817	-0.884	14.255	-19.383	-19.383	0.000	0.000	0.000	0.000
292	A	292	ILE	0	-0.040	-0.017	12.957	0.326	0.326	0.000	0.000	0.000	0.000
293	A	293	THR	0	-0.008	-0.031	7.851	0.699	0.699	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.025	-0.011	7.429	1.154	1.154	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.033	-0.036	4.880	-4.093	-4.093	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER)