FMO DATABASE

FMODB ID: 221GR

Calculation Name: 4XPU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XPU

Chain ID: A

ChEMBL ID:

UniProt ID: P68739

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

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	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2428114.408849
FMO2-HF: Nuclear repulsion	2347298.903227
FMO2-HF: Total energy	-80815.505622
FMO2-MP2: Total energy	-81050.237924

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(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.
-0.679	1.726	6.488	-3.105	-5.788	-0.01

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 : 0 / q_Mulliken : 0.039 / q_NPA : 0.025

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	0.005	0.003	2.983	-3.072	0.241	0.412	-1.429	-2.296	0.001
4	A	4	ALA	0	0.009	-0.009	1.772	0.529	-0.620	6.055	-1.883	-3.023	-0.011
5	A	5	SER	0	0.012	-0.002	3.341	1.114	1.355	0.021	0.207	-0.469	0.000
6	A	6	LEU	0	0.017	0.021	5.716	0.631	0.631	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.861	0.928	6.392	0.329	0.329	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.010	0.004	7.432	0.144	0.144	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.083	0.030	9.294	0.314	0.314	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.010	0.016	10.872	0.164	0.164	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.039	-0.033	11.759	0.079	0.079	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.904	-0.926	13.573	-0.522	-0.522	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.031	0.015	15.045	0.051	0.051	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.029	-0.025	16.485	0.037	0.037	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.082	-0.052	17.516	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.031	-0.018	19.335	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.055	-0.018	21.000	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.004	0.008	23.467	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.807	0.880	23.139	0.087	0.087	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.808	-0.892	28.967	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.756	-0.843	32.252	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.843	0.905	30.221	0.101	0.101	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.020	0.010	34.133	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.875	-0.914	35.289	-0.083	-0.083	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.758	0.858	38.058	0.053	0.053	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.876	-0.928	40.174	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.018	-0.019	42.138	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.030	-0.006	39.730	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.827	-0.907	41.826	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.064	-0.036	39.379	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.007	0.000	37.523	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.048	0.012	33.966	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.054	-0.026	33.623	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.011	-0.006	29.100	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.808	-0.898	29.155	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.016	-0.005	23.997	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.009	0.008	25.888	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.040	-0.022	20.276	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.745	-0.847	25.230	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.025	-0.001	25.778	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.012	0.008	25.464	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.033	-0.014	21.818	0.018	0.018	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.878	-0.930	20.600	0.113	0.113	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.025	-0.002	22.488	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.023	-0.018	21.866	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.803	0.887	24.271	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.006	-0.004	26.202	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.016	0.001	28.156	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.005	-0.002	28.521	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.002	-0.006	32.912	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.027	0.018	35.929	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.016	-0.015	38.542	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.912	0.953	41.367	0.022	0.022	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.060	-0.009	42.422	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.072	0.023	44.527	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.052	-0.058	46.617	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.025	-0.015	42.053	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.822	-0.864	44.584	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.002	-0.003	40.820	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.036	-0.020	42.110	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.765	-0.851	38.290	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.000	-0.002	37.444	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.799	0.904	34.245	0.042	0.042	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.004	-0.003	32.247	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.025	0.028	28.592	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.800	0.846	27.726	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.003	0.014	21.898	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.037	0.019	22.201	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.047	-0.026	18.051	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.009	0.010	15.720	0.034	0.034	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.013	0.018	10.575	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.088	0.055	11.999	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.014	-0.010	14.156	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.058	0.028	8.688	0.091	0.091	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.015	-0.002	12.047	-0.105	-0.105	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.018	-0.002	12.426	0.037	0.037	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.044	0.009	8.319	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.024	0.002	13.195	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.038	0.019	16.257	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.003	-0.007	11.992	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.784	0.892	15.292	-0.112	-0.112	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.865	-0.953	17.492	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.035	0.021	18.679	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.023	0.007	18.256	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.032	0.023	21.210	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.008	-0.003	23.205	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.001	0.010	22.458	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.016	0.008	25.334	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.002	-0.017	27.036	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.040	0.000	28.242	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.872	-0.939	27.671	-0.100	-0.100	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.074	-0.019	30.544	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.075	-0.021	32.916	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.057	-0.057	35.396	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.027	-0.012	38.019	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.838	0.916	32.014	0.080	0.080	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.054	-0.012	33.911	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.714	-0.860	35.258	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.040	-0.019	33.895	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.008	0.005	29.994	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.015	-0.019	31.970	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.036	0.010	25.820	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.808	-0.916	29.247	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.019	0.006	25.944	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	HIS	1	0.774	0.879	23.279	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.082	0.059	23.799	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.065	0.028	22.609	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.013	0.022	23.249	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.041	-0.005	16.425	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.018	-0.024	17.711	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.754	0.876	11.188	-0.192	-0.192	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.753	0.861	16.671	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.059	0.033	15.432	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.041	-0.010	17.926	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.032	0.010	20.602	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.013	0.004	21.598	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.001	-0.020	21.449	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.023	0.003	14.873	0.017	0.017	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.025	-0.009	20.142	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.009	23.123	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.017	-0.004	19.831	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.037	-0.026	17.847	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.046	-0.016	22.236	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.831	-0.891	25.538	-0.124	-0.124	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.038	0.025	27.356	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.003	0.018	29.205	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.009	-0.013	27.152	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.036	-0.008	29.436	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.035	0.010	27.765	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.029	-0.019	28.629	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.001	0.013	27.781	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.803	0.879	29.707	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.938	0.971	28.664	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.947	0.980	26.752	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.038	-0.014	21.098	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.020	-0.004	22.595	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.066	0.037	24.738	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.909	0.948	27.456	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.046	0.022	31.135	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.881	-0.935	34.508	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.060	-0.042	38.084	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.003	0.014	38.483	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.016	-0.016	41.338	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.003	-0.003	44.191	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.816	-0.880	46.184	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.049	-0.033	45.236	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.041	0.008	44.336	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.000	0.019	42.863	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.012	-0.007	38.587	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.021	0.023	37.585	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.033	0.034	34.577	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.077	-0.037	28.008	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.028	0.020	30.315	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.792	-0.904	23.703	0.024	0.024	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.812	0.891	21.287	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.057	0.044	27.084	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.753	-0.829	24.595	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.022	-0.011	28.777	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.079	-0.043	24.579	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.011	-0.032	28.218	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.002	0.000	30.920	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.064	-0.024	32.927	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	TRP	0	0.069	0.027	35.303	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.777	0.875	38.415	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.004	-0.013	39.837	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.908	0.938	41.820	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.069	0.028	44.070	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.943	0.960	45.393	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	CYS	0	-0.031	0.020	40.917	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.027	0.006	36.825	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.012	0.023	35.795	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.029	0.012	34.336	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.021	-0.028	30.143	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.023	0.024	30.322	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.016	-0.003	27.653	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.045	0.031	26.777	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.012	-0.004	25.814	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.007	-0.011	25.182	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.798	0.887	27.130	0.109	0.109	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.014	0.014	30.276	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.001	-0.011	30.885	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.013	-0.029	31.566	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.838	-0.912	33.103	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.006	-0.025	36.291	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.007	0.004	32.878	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.048	-0.024	34.899	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.034	0.016	37.182	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	TRP	0	0.013	0.000	36.656	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.013	-0.004	35.127	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.039	-0.028	38.204	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.889	0.955	41.612	0.035	0.035	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.008	0.008	39.542	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.055	-0.009	39.505	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.902	0.951	43.313	0.016	0.016	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.053	0.031	45.759	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.042	-0.012	42.532	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.832	0.885	34.391	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.002	0.027	35.153	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.041	0.024	36.549	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.768	-0.878	38.496	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.032	0.028	35.839	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.034	0.005	32.747	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.772	0.877	35.193	0.012	0.012	0.000	0.000	0.000	0.000
204	A	204	TRP	0	0.031	-0.005	38.251	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.015	0.016	33.099	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.829	-0.905	33.771	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.079	-0.031	35.425	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.058	-0.010	35.155	0.002	0.002	0.000	0.000	0.000	0.000

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