FMO DATABASE

FMODB ID: NLM8Q

Calculation Name: 5XW3-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5XW3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2A8

Base Structure: X-ray

Registration Date: 2025-10-06

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3238305.142848
FMO2-HF: Nuclear repulsion	3139573.971184
FMO2-HF: Total energy	-98731.171663
FMO2-MP2: Total energy	-99022.7218

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:MET)

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

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.
-84.018	-80.762	0.985	-1.293	-2.95	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.858 / q_NPA : 0.914

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	VAL	0	0.052	0.026	2.306	2.343	5.244	0.987	-1.241	-2.648	-0.009
4	A	4	TYR	0	0.072	0.049	4.714	-2.256	-2.179	-0.001	-0.009	-0.067	0.000
5	A	5	ARG	1	0.802	0.883	3.869	47.285	47.563	-0.001	-0.043	-0.235	0.000
6	A	6	GLY	0	0.056	0.019	9.390	1.629	1.629	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.015	0.007	12.519	-0.715	-0.715	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.077	0.054	13.505	1.018	1.018	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.866	-0.941	10.206	-28.367	-28.367	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.056	-0.023	12.514	-0.351	-0.351	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.006	0.028	15.427	0.996	0.996	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.006	-0.011	18.324	-0.481	-0.481	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.038	-0.035	15.753	-0.545	-0.545	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.022	-0.010	17.541	-0.602	-0.602	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.005	0.001	19.492	0.035	0.035	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.005	0.002	20.939	0.643	0.643	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.018	-0.001	22.952	-0.452	-0.452	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.797	-0.861	25.609	-10.530	-10.530	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.060	-0.027	28.457	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.007	-0.014	30.477	0.195	0.195	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.894	0.956	30.923	10.215	10.215	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.011	-0.024	35.645	0.292	0.292	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.024	-0.012	38.073	-0.119	-0.119	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.017	0.017	35.961	0.214	0.214	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.006	0.006	40.139	0.045	0.045	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.880	-0.940	39.889	-8.172	-8.172	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.001	-0.016	37.601	0.063	0.063	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.052	0.000	37.325	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.812	0.876	28.046	10.574	10.574	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.021	0.006	32.782	0.114	0.114	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.009	-0.002	27.145	-0.250	-0.250	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.025	0.016	28.548	0.229	0.229	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.810	0.890	21.390	14.276	14.276	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.004	-0.001	24.136	0.449	0.449	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.686	-0.809	24.126	-14.102	-14.102	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.024	0.018	25.080	-0.217	-0.217	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.034	-0.028	19.512	-0.327	-0.327	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.085	-0.036	20.156	-1.296	-1.296	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.010	-0.010	18.066	0.459	0.459	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.010	-0.004	20.665	0.237	0.237	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.000	0.008	23.772	0.556	0.556	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.023	-0.019	25.450	0.501	0.501	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.031	0.004	25.683	-0.330	-0.330	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.900	0.955	26.686	9.474	9.474	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.701	-0.839	22.590	-13.064	-13.064	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.716	0.789	21.846	13.812	13.812	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.036	-0.010	24.581	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.039	0.001	26.364	0.174	0.174	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.851	0.925	17.097	17.024	17.024	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.820	-0.893	23.738	-11.910	-11.910	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.059	-0.021	25.912	0.265	0.265	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.010	0.003	23.764	0.318	0.318	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.819	-0.906	19.961	-15.764	-15.764	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.857	-0.920	24.406	-10.265	-10.265	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.008	-0.003	27.795	0.307	0.307	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.010	0.001	22.960	0.250	0.250	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.967	-0.973	24.923	-12.489	-12.489	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.782	0.873	26.988	10.322	10.322	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.000	0.010	29.483	0.366	0.366	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.089	-0.044	30.952	0.338	0.338	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.048	-0.016	27.940	0.238	0.238	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.022	-0.019	27.091	-0.241	-0.241	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.738	-0.876	20.500	-14.165	-14.165	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.037	-0.001	24.730	0.375	0.375	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.016	-0.006	26.312	0.449	0.449	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.077	-0.039	28.957	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.032	0.020	28.169	0.131	0.131	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.001	-0.006	31.468	0.063	0.063	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.733	-0.873	31.377	-9.881	-9.881	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.038	-0.022	34.756	0.174	0.174	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.013	-0.001	36.700	0.167	0.167	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.060	0.031	31.727	-0.100	-0.100	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.007	0.015	32.359	-0.258	-0.258	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.083	-0.061	32.584	0.021	0.021	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.023	-0.021	28.479	-0.370	-0.370	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.001	0.004	27.079	-0.474	-0.474	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.035	0.004	21.781	0.242	0.242	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.024	-0.019	22.309	-0.358	-0.358	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.002	0.020	22.935	-0.404	-0.404	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.006	0.007	24.359	-0.116	-0.116	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.035	-0.015	18.503	-0.402	-0.402	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.042	0.011	19.756	-0.611	-0.611	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.014	-0.008	21.328	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.004	-0.006	19.112	-0.100	-0.100	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.093	-0.047	16.455	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	86	HIS	1	0.743	0.844	18.311	14.519	14.519	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.882	-0.939	20.572	-13.463	-13.463	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.081	-0.018	22.782	0.634	0.634	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.912	0.943	25.866	9.398	9.398	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.046	0.017	26.742	0.264	0.264	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.032	-0.017	29.481	0.160	0.160	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.001	0.004	31.985	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.056	-0.006	34.698	0.178	0.178	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.032	0.010	37.866	-0.113	-0.113	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.001	0.019	39.916	0.120	0.120	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.836	-0.906	42.491	-6.743	-6.743	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.857	0.904	42.262	6.551	6.551	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.016	0.003	38.665	0.028	0.028	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.034	0.010	37.127	-0.161	-0.161	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.026	0.013	36.999	-0.186	-0.186	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.875	-0.929	33.088	-9.129	-9.129	0.000	0.000	0.000	0.000
102	A	102	LYS	0	0.011	0.004	32.576	-0.274	-0.274	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.045	-0.021	32.430	-0.226	-0.226	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.962	-0.984	32.732	-8.626	-8.626	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.009	0.009	26.496	-0.259	-0.259	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.015	-0.003	27.993	-0.456	-0.456	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.928	0.965	28.682	8.272	8.272	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.042	-0.014	26.597	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.051	-0.023	23.058	-0.464	-0.464	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.012	0.002	24.861	-0.292	-0.292	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.015	0.002	26.612	0.124	0.124	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.057	-0.038	29.258	0.309	0.309	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.008	0.001	32.740	0.089	0.089	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.042	-0.022	35.205	0.191	0.191	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.029	-0.032	38.771	0.130	0.130	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.031	-0.016	41.854	0.084	0.084	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.016	-0.001	44.601	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.022	0.008	46.428	-0.076	-0.076	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.883	-0.952	48.005	-6.231	-6.231	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.027	-0.005	48.760	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.020	0.032	46.134	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.031	0.013	39.105	-0.044	-0.044	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.000	-0.009	43.968	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.039	0.009	46.375	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.034	-0.005	41.136	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.063	0.013	41.581	-0.122	-0.122	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.061	-0.016	42.759	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.955	0.971	42.002	7.220	7.220	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.004	38.924	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.857	0.912	40.459	6.766	6.766	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.906	-0.941	42.625	-6.800	-6.800	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.039	0.021	38.535	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.005	-0.008	37.185	-0.129	-0.129	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.107	-0.048	39.417	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.964	-0.973	41.216	-6.987	-6.987	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.082	-0.030	35.064	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.000	-0.001	35.682	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.009	0.005	29.081	-0.109	-0.109	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.022	0.018	32.261	-0.350	-0.350	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.068	0.031	31.213	0.290	0.290	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.023	-0.019	34.041	-0.053	-0.053	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.022	0.010	33.217	0.120	0.120	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.027	0.000	35.409	0.163	0.163	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.022	-0.017	37.060	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.002	-0.002	36.545	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.026	-0.021	33.668	-0.201	-0.201	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.024	-0.010	32.752	-0.102	-0.102	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.829	-0.902	33.551	-8.361	-8.361	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.005	-0.008	35.528	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.040	0.029	31.678	0.230	0.230	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.044	0.019	32.284	-0.312	-0.312	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.790	0.875	29.265	10.319	10.319	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.070	0.040	27.147	-0.335	-0.335	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.021	0.000	26.215	-0.529	-0.529	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.042	-0.010	27.525	-0.338	-0.338	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.938	0.959	24.902	12.160	12.160	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.037	-0.014	21.916	-0.597	-0.597	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.015	0.019	23.096	-0.347	-0.347	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.056	0.020	25.227	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.036	-0.024	22.759	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.746	-0.830	19.703	-15.831	-15.831	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.001	0.000	22.092	-0.165	-0.165	0.000	0.000	0.000	0.000
163	A	163	TRP	0	0.039	0.026	25.091	0.119	0.119	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.057	-0.024	19.254	0.061	0.061	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.012	-0.013	20.747	-0.106	-0.106	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.005	0.008	21.687	0.031	0.031	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.034	-0.012	22.511	0.350	0.350	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.001	-0.008	25.302	0.360	0.360	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.981	-0.978	28.244	-10.519	-10.519	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.038	-0.024	28.021	-0.078	-0.078	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.010	0.017	32.045	0.013	0.013	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.009	0.006	35.213	0.240	0.240	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.005	-0.003	30.826	-0.312	-0.312	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.028	0.013	34.263	0.285	0.285	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.009	0.010	33.405	-0.287	-0.287	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.042	0.032	35.070	0.274	0.274	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.061	0.013	36.520	-0.204	-0.204	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.026	0.012	38.228	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.014	-0.029	36.728	-0.208	-0.208	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.023	-0.006	34.057	-0.251	-0.251	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.003	0.026	33.732	-0.172	-0.172	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.003	-0.029	30.038	-0.225	-0.225	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.017	0.004	32.683	-0.220	-0.220	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.008	0.005	33.584	0.134	0.134	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.030	0.026	32.465	-0.321	-0.321	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.001	-0.030	29.039	-0.252	-0.252	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.024	0.019	31.332	-0.064	-0.064	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.028	-0.014	34.152	0.086	0.086	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.051	0.025	26.019	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.007	-0.008	29.189	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.810	0.903	32.391	8.186	8.186	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.934	-0.970	32.937	-9.445	-9.445	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.794	0.917	27.467	11.278	11.278	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.031	-0.003	32.197	0.186	0.186	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.024	0.028	35.229	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.918	-0.966	38.603	-7.815	-7.815	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.092	-0.031	32.870	0.022	0.022	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.796	0.879	37.169	7.556	7.556	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.019	36.027	-0.144	-0.144	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.013	-0.002	38.137	0.242	0.242	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.037	-0.012	38.415	-0.286	-0.286	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.010	-0.011	38.127	0.178	0.178	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.871	-0.924	40.447	-7.171	-7.171	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.009	0.001	41.758	0.017	0.017	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.904	-0.979	43.990	-6.492	-6.492	0.000	0.000	0.000	0.000
206	A	206	GLY	-1	-0.958	-0.960	46.142	-6.733	-6.733	0.000	0.000	0.000	0.000
207	A	236	PHE	0	-0.018	-0.013	41.155	-0.097	-0.097	0.000	0.000	0.000	0.000
208	A	237	ASP	-1	-0.870	-0.921	41.085	-7.654	-7.654	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.845	-0.928	42.841	-6.900	-6.900	0.000	0.000	0.000	0.000
210	A	239	ILE	0	-0.038	-0.009	43.110	-0.206	-0.206	0.000	0.000	0.000	0.000
211	A	240	HIS	0	-0.034	-0.024	42.018	0.215	0.215	0.000	0.000	0.000	0.000
212	A	241	THR	0	0.011	-0.012	43.707	-0.156	-0.156	0.000	0.000	0.000	0.000
213	A	242	ILE	0	-0.098	-0.047	42.217	0.086	0.086	0.000	0.000	0.000	0.000
214	A	243	SER	0	0.038	0.030	45.267	-0.077	-0.077	0.000	0.000	0.000	0.000
215	A	244	ASP	-1	-0.834	-0.925	43.901	-7.397	-7.397	0.000	0.000	0.000	0.000
216	A	245	ARG	1	0.839	0.920	44.263	6.731	6.731	0.000	0.000	0.000	0.000
217	A	246	ASN	0	0.035	0.004	44.902	-0.049	-0.049	0.000	0.000	0.000	0.000
218	A	247	ALA	0	0.030	0.031	40.468	-0.143	-0.143	0.000	0.000	0.000	0.000
219	A	248	PHE	0	0.000	-0.015	40.357	-0.142	-0.142	0.000	0.000	0.000	0.000
220	A	249	LEU	0	-0.055	-0.024	41.520	-0.083	-0.083	0.000	0.000	0.000	0.000
221	A	250	ARG	1	0.877	0.909	39.025	7.548	7.548	0.000	0.000	0.000	0.000
222	A	251	VAL	0	0.026	0.027	36.284	-0.177	-0.177	0.000	0.000	0.000	0.000
223	A	252	LYS	1	0.911	0.955	36.997	7.218	7.218	0.000	0.000	0.000	0.000
224	A	253	GLU	-1	-0.858	-0.911	38.696	-7.874	-7.874	0.000	0.000	0.000	0.000
225	A	254	LEU	0	0.005	0.003	33.378	-0.124	-0.124	0.000	0.000	0.000	0.000
226	A	255	ALA	0	0.013	0.020	33.845	-0.259	-0.259	0.000	0.000	0.000	0.000
227	A	256	GLN	0	-0.080	-0.042	34.725	-0.070	-0.070	0.000	0.000	0.000	0.000
228	A	257	LYS	1	0.809	0.904	36.253	8.314	8.314	0.000	0.000	0.000	0.000
229	A	258	GLU	-1	-0.781	-0.901	31.228	-10.126	-10.126	0.000	0.000	0.000	0.000
230	A	259	GLY	0	-0.019	0.013	30.339	-0.385	-0.385	0.000	0.000	0.000	0.000
231	A	260	LEU	0	-0.044	-0.023	27.795	-0.323	-0.323	0.000	0.000	0.000	0.000
232	A	261	LEU	0	-0.019	-0.014	29.743	0.383	0.383	0.000	0.000	0.000	0.000
233	A	262	VAL	0	-0.033	-0.009	29.963	-0.294	-0.294	0.000	0.000	0.000	0.000
234	A	263	GLY	0	0.087	0.053	32.196	0.299	0.299	0.000	0.000	0.000	0.000
235	A	264	SER	0	-0.020	-0.027	34.565	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	265	SER	0	-0.004	-0.020	34.721	0.221	0.221	0.000	0.000	0.000	0.000
237	A	266	SER	0	-0.017	-0.040	32.296	-0.091	-0.091	0.000	0.000	0.000	0.000
238	A	267	GLY	0	-0.008	0.007	34.458	0.036	0.036	0.000	0.000	0.000	0.000
239	A	268	ALA	0	-0.001	-0.012	37.547	0.169	0.169	0.000	0.000	0.000	0.000
240	A	269	ALA	0	0.029	0.013	35.194	0.146	0.146	0.000	0.000	0.000	0.000
241	A	270	PHE	0	0.026	0.019	35.100	0.013	0.013	0.000	0.000	0.000	0.000
242	A	271	HIS	0	0.039	0.025	37.059	0.014	0.014	0.000	0.000	0.000	0.000
243	A	272	ALA	0	0.022	0.009	39.461	0.147	0.147	0.000	0.000	0.000	0.000
244	A	273	SER	0	-0.013	-0.031	36.170	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	274	LEU	0	-0.037	-0.015	38.345	0.036	0.036	0.000	0.000	0.000	0.000
246	A	275	LEU	0	-0.009	0.008	40.707	0.125	0.125	0.000	0.000	0.000	0.000
247	A	276	GLU	-1	-0.771	-0.863	39.908	-7.386	-7.386	0.000	0.000	0.000	0.000
248	A	277	ALA	0	0.002	-0.009	38.921	0.052	0.052	0.000	0.000	0.000	0.000
249	A	278	GLU	-1	-0.960	-0.986	40.753	-6.960	-6.960	0.000	0.000	0.000	0.000
250	A	279	LYS	1	0.788	0.904	44.336	7.295	7.295	0.000	0.000	0.000	0.000
251	A	280	ALA	0	-0.009	0.014	40.334	0.031	0.031	0.000	0.000	0.000	0.000
252	A	281	ALA	0	-0.004	0.005	42.067	0.122	0.122	0.000	0.000	0.000	0.000
253	A	282	PRO	0	-0.012	-0.008	40.268	-0.211	-0.211	0.000	0.000	0.000	0.000
254	A	283	GLY	0	-0.030	-0.010	36.792	0.073	0.073	0.000	0.000	0.000	0.000
255	A	284	THR	0	-0.073	-0.036	36.720	-0.083	-0.083	0.000	0.000	0.000	0.000
256	A	285	ASN	0	0.004	-0.012	30.507	0.139	0.139	0.000	0.000	0.000	0.000
257	A	286	ILE	0	0.000	-0.004	33.773	0.053	0.053	0.000	0.000	0.000	0.000
258	A	287	VAL	0	0.001	0.001	28.883	-0.320	-0.320	0.000	0.000	0.000	0.000
259	A	288	THR	0	-0.023	-0.014	30.939	0.279	0.279	0.000	0.000	0.000	0.000
260	A	289	ILE	0	-0.023	-0.017	28.582	-0.496	-0.496	0.000	0.000	0.000	0.000
261	A	290	PHE	0	-0.004	-0.011	29.270	0.372	0.372	0.000	0.000	0.000	0.000
262	A	291	PRO	0	-0.024	-0.023	28.686	-0.464	-0.464	0.000	0.000	0.000	0.000
263	A	292	ASP	-1	-0.742	-0.837	29.304	-9.677	-9.677	0.000	0.000	0.000	0.000
264	A	293	SER	0	0.006	-0.004	28.088	-0.107	-0.107	0.000	0.000	0.000	0.000
265	A	294	SER	-1	-0.933	-0.953	30.091	-9.342	-9.342	0.000	0.000	0.000	0.000

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