FMO DATABASE

FMODB ID: N9YJQ

Calculation Name: 3EVZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EVZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U2I7

Base Structure: X-ray

Registration Date: 2023-09-20

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2339988.165002
FMO2-HF: Nuclear repulsion	2262595.264691
FMO2-HF: Total energy	-77392.900311
FMO2-MP2: Total energy	-77622.884008

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:34:PHE)

Summations of interaction energy for fragment #1(A:34:PHE)

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.
-20.211	-12.199	4.395	-4.168	-8.241	0.038

Interaction energy analysis for fragmet #1(A:34:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.101 / q_NPA : 0.027

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	36	ASN	0	0.064	0.041	2.633	-6.319	-1.959	3.993	-3.020	-5.333	0.034
4	A	37	ARG	1	0.852	0.917	2.861	-7.124	-4.623	0.394	-0.908	-1.987	0.004
5	A	38	GLN	0	0.037	0.014	3.861	-0.762	-0.119	0.001	-0.148	-0.497	0.000
6	A	39	ALA	0	0.053	0.024	6.378	-0.231	-0.231	0.000	0.000	0.000	0.000
7	A	40	ARG	1	0.900	0.939	3.515	-2.782	-2.360	0.008	-0.090	-0.341	0.000
8	A	41	ILE	0	-0.008	0.002	7.664	-0.235	-0.235	0.000	0.000	0.000	0.000
9	A	42	LEU	0	0.016	0.020	9.905	-0.188	-0.188	0.000	0.000	0.000	0.000
10	A	43	TYR	0	0.009	0.011	11.972	-0.105	-0.105	0.000	0.000	0.000	0.000
11	A	44	ASN	0	-0.018	-0.036	11.704	-0.184	-0.184	0.000	0.000	0.000	0.000
12	A	45	LYS	1	0.862	0.932	13.997	-0.442	-0.442	0.000	0.000	0.000	0.000
13	A	46	ALA	0	0.015	0.014	15.884	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	47	ILE	0	0.001	-0.006	17.488	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	48	ALA	0	-0.022	-0.019	18.360	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	49	LYS	1	0.889	0.949	20.080	-0.251	-0.251	0.000	0.000	0.000	0.000
17	A	50	ALA	0	-0.013	-0.013	21.804	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	51	LEU	0	-0.018	-0.008	22.430	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	52	PHE	0	-0.002	-0.004	21.757	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	53	GLY	0	0.066	0.048	25.064	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	54	LEU	0	-0.050	-0.029	22.131	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	55	ASP	-1	-0.816	-0.891	19.242	0.303	0.303	0.000	0.000	0.000	0.000
23	A	56	ILE	0	0.019	0.023	16.148	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	57	GLU	-1	-0.804	-0.859	14.325	0.423	0.423	0.000	0.000	0.000	0.000
25	A	58	TYR	0	-0.048	-0.047	10.730	0.021	0.021	0.000	0.000	0.000	0.000
26	A	59	HIS	0	0.068	0.021	10.803	0.283	0.283	0.000	0.000	0.000	0.000
27	A	60	PRO	0	0.003	0.003	6.872	0.369	0.369	0.000	0.000	0.000	0.000
28	A	61	LYS	1	0.837	0.902	4.735	-1.920	-1.834	-0.001	-0.002	-0.083	0.000
29	A	62	GLY	0	0.102	0.072	8.937	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	63	LEU	0	-0.010	0.004	9.487	0.304	0.304	0.000	0.000	0.000	0.000
31	A	64	VAL	0	-0.001	-0.003	7.330	0.052	0.052	0.000	0.000	0.000	0.000
32	A	65	THR	0	-0.013	-0.026	10.532	-0.107	-0.107	0.000	0.000	0.000	0.000
33	A	66	THR	0	0.025	0.019	13.202	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	67	PRO	0	0.030	0.041	15.517	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	68	ILE	0	0.074	0.030	19.089	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	69	SER	0	-0.030	-0.013	18.591	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	70	ARG	1	0.954	0.960	15.711	-0.468	-0.468	0.000	0.000	0.000	0.000
38	A	71	TYR	0	0.093	0.045	21.898	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	72	ILE	0	-0.012	-0.012	24.158	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	73	PHE	0	-0.021	-0.012	23.873	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	74	LEU	0	0.012	0.016	25.733	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	75	LYS	1	0.884	0.948	28.054	-0.167	-0.167	0.000	0.000	0.000	0.000
43	A	76	THR	0	-0.013	0.010	28.455	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	77	PHE	0	-0.035	-0.017	27.685	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	78	LEU	0	-0.018	0.015	30.379	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	79	ARG	1	0.716	0.823	33.224	-0.122	-0.122	0.000	0.000	0.000	0.000
47	A	80	GLY	0	0.048	0.022	35.983	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	81	GLY	0	-0.035	-0.007	36.961	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	82	GLU	-1	-0.809	-0.899	35.831	0.124	0.124	0.000	0.000	0.000	0.000
50	A	83	VAL	0	0.021	0.012	36.149	0.007	0.007	0.000	0.000	0.000	0.000
51	A	84	ALA	0	-0.008	-0.014	32.138	0.000	0.000	0.000	0.000	0.000	0.000
52	A	85	LEU	0	0.007	0.014	30.437	0.002	0.002	0.000	0.000	0.000	0.000
53	A	86	GLU	-1	-0.806	-0.918	23.105	0.289	0.289	0.000	0.000	0.000	0.000
54	A	87	ILE	0	-0.009	-0.008	25.823	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	88	GLY	0	0.002	0.015	22.393	0.007	0.007	0.000	0.000	0.000	0.000
56	A	89	THR	0	-0.020	-0.008	21.106	0.017	0.017	0.000	0.000	0.000	0.000
57	A	90	GLY	0	-0.007	0.007	17.694	0.035	0.035	0.000	0.000	0.000	0.000
58	A	91	HIS	0	-0.023	-0.010	12.542	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	92	THR	0	-0.045	-0.007	15.115	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	93	ALA	0	0.082	0.041	17.490	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	94	MET	0	-0.012	-0.003	18.024	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	95	MET	0	-0.050	-0.020	21.056	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	96	ALA	0	0.075	0.038	23.874	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	97	LEU	0	0.016	0.017	22.100	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	98	MET	0	-0.078	-0.034	22.491	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	99	ALA	0	0.023	0.007	26.704	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	100	GLU	-1	-0.748	-0.843	29.345	0.156	0.156	0.000	0.000	0.000	0.000
68	A	101	LYS	1	0.848	0.926	26.636	-0.210	-0.210	0.000	0.000	0.000	0.000
69	A	102	PHE	0	-0.057	-0.037	26.704	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	103	PHE	0	-0.031	-0.021	28.914	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	104	ASN	0	0.042	0.032	33.685	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	105	CYS	0	-0.043	0.006	32.708	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	106	LYS	1	0.980	0.985	34.018	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	107	VAL	0	-0.021	-0.005	28.869	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	108	THR	0	-0.008	0.001	31.244	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	109	ALA	0	0.001	-0.008	25.839	0.005	0.005	0.000	0.000	0.000	0.000
77	A	110	THR	0	0.027	0.017	26.653	0.000	0.000	0.000	0.000	0.000	0.000
78	A	111	GLU	-1	-0.850	-0.921	20.428	0.382	0.382	0.000	0.000	0.000	0.000
79	A	112	VAL	0	0.019	-0.001	21.119	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	113	ASP	-1	-0.817	-0.882	17.746	0.385	0.385	0.000	0.000	0.000	0.000
81	A	114	GLU	-1	-0.778	-0.899	20.575	0.230	0.230	0.000	0.000	0.000	0.000
82	A	115	GLU	-1	-0.869	-0.902	14.417	0.441	0.441	0.000	0.000	0.000	0.000
83	A	116	PHE	0	-0.088	-0.072	13.469	0.058	0.058	0.000	0.000	0.000	0.000
84	A	117	PHE	0	0.059	0.029	17.939	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	118	GLU	-1	-0.729	-0.830	19.348	0.227	0.227	0.000	0.000	0.000	0.000
86	A	119	TYR	0	-0.017	-0.025	12.526	0.019	0.019	0.000	0.000	0.000	0.000
87	A	120	ALA	0	-0.012	0.000	18.129	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	121	ARG	1	0.783	0.856	20.789	-0.221	-0.221	0.000	0.000	0.000	0.000
89	A	122	ARG	1	0.849	0.900	16.011	-0.346	-0.346	0.000	0.000	0.000	0.000
90	A	123	ASN	0	-0.050	-0.035	16.840	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	124	ILE	0	0.023	0.016	21.082	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	125	GLU	-1	-0.826	-0.895	24.216	0.172	0.172	0.000	0.000	0.000	0.000
93	A	126	ARG	1	0.783	0.857	18.368	-0.328	-0.328	0.000	0.000	0.000	0.000
94	A	127	ASN	0	-0.099	-0.074	21.836	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	128	ASN	0	-0.051	-0.020	25.816	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	129	SER	0	-0.065	-0.043	27.438	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	130	ASN	0	-0.023	-0.029	29.391	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	131	VAL	0	-0.055	-0.011	26.925	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	132	ARG	1	0.973	0.989	29.643	-0.126	-0.126	0.000	0.000	0.000	0.000
100	A	133	LEU	0	0.001	0.000	23.822	0.003	0.003	0.000	0.000	0.000	0.000
101	A	134	VAL	0	-0.062	-0.023	27.826	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	135	LYS	1	0.836	0.902	23.810	-0.197	-0.197	0.000	0.000	0.000	0.000
103	A	136	SER	0	-0.020	-0.019	26.438	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	137	ASN	0	0.002	-0.016	26.882	0.015	0.015	0.000	0.000	0.000	0.000
105	A	138	GLY	0	0.004	-0.001	27.142	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	139	GLY	0	-0.001	0.020	28.218	0.001	0.001	0.000	0.000	0.000	0.000
107	A	140	ILE	0	-0.040	-0.015	27.822	0.015	0.015	0.000	0.000	0.000	0.000
108	A	141	ILE	0	-0.018	-0.030	29.447	0.009	0.009	0.000	0.000	0.000	0.000
109	A	142	LYS	1	0.843	0.899	32.393	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	143	GLY	0	0.014	0.007	34.068	0.003	0.003	0.000	0.000	0.000	0.000
111	A	144	VAL	0	-0.104	-0.034	29.432	0.005	0.005	0.000	0.000	0.000	0.000
112	A	145	VAL	0	-0.057	-0.044	31.999	0.002	0.002	0.000	0.000	0.000	0.000
113	A	146	GLU	-1	-0.909	-0.948	34.680	0.091	0.091	0.000	0.000	0.000	0.000
114	A	147	GLY	0	-0.007	0.001	38.056	0.003	0.003	0.000	0.000	0.000	0.000
115	A	148	THR	0	-0.052	-0.038	39.486	0.001	0.001	0.000	0.000	0.000	0.000
116	A	149	PHE	0	-0.005	-0.002	35.066	0.003	0.003	0.000	0.000	0.000	0.000
117	A	150	ASP	-1	-0.774	-0.868	37.932	0.097	0.097	0.000	0.000	0.000	0.000
118	A	151	VAL	0	-0.082	-0.041	32.135	0.000	0.000	0.000	0.000	0.000	0.000
119	A	152	ILE	0	0.045	0.040	30.834	0.004	0.004	0.000	0.000	0.000	0.000
120	A	153	PHE	0	-0.021	-0.018	25.946	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	154	SER	0	0.020	-0.004	24.267	0.009	0.009	0.000	0.000	0.000	0.000
122	A	155	ALA	0	-0.030	-0.021	19.643	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	156	PRO	0	0.026	0.036	20.168	0.026	0.026	0.000	0.000	0.000	0.000
124	A	157	PRO	0	0.052	0.007	18.530	0.011	0.011	0.000	0.000	0.000	0.000
125	A	158	TYR	0	-0.006	0.006	15.251	0.024	0.024	0.000	0.000	0.000	0.000
126	A	159	TYR	0	0.000	0.001	13.337	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	175	GLY	0	0.085	0.048	24.089	0.005	0.005	0.000	0.000	0.000	0.000
128	A	176	GLY	0	-0.042	-0.032	24.963	0.002	0.002	0.000	0.000	0.000	0.000
129	A	177	LYS	1	0.894	0.934	26.839	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	178	TYR	0	-0.084	-0.060	25.377	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	179	GLY	0	0.042	0.036	23.321	0.008	0.008	0.000	0.000	0.000	0.000
132	A	180	GLU	-1	-0.788	-0.906	24.151	0.131	0.131	0.000	0.000	0.000	0.000
133	A	181	GLU	-1	-0.832	-0.899	27.122	0.143	0.143	0.000	0.000	0.000	0.000
134	A	182	PHE	0	0.082	0.035	24.831	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	183	SER	0	0.010	-0.009	25.475	0.005	0.005	0.000	0.000	0.000	0.000
136	A	184	VAL	0	-0.022	-0.010	27.641	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	185	LYS	1	0.894	0.935	28.709	-0.144	-0.144	0.000	0.000	0.000	0.000
138	A	186	LEU	0	0.006	0.014	27.542	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	187	LEU	0	-0.036	-0.020	30.833	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	188	GLU	-1	-0.806	-0.880	33.476	0.092	0.092	0.000	0.000	0.000	0.000
141	A	189	GLU	-1	-0.822	-0.908	32.667	0.129	0.129	0.000	0.000	0.000	0.000
142	A	190	ALA	0	0.013	-0.007	33.498	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	191	PHE	0	0.040	0.038	35.492	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	192	ASP	-1	-0.834	-0.911	38.909	0.084	0.084	0.000	0.000	0.000	0.000
145	A	193	HIS	0	-0.028	-0.007	37.178	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	194	LEU	0	-0.033	-0.004	35.922	0.004	0.004	0.000	0.000	0.000	0.000
147	A	195	ASN	0	0.038	0.014	39.584	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	196	PRO	0	0.022	0.000	42.201	0.002	0.002	0.000	0.000	0.000	0.000
149	A	197	GLY	0	-0.014	-0.001	42.884	0.001	0.001	0.000	0.000	0.000	0.000
150	A	198	GLY	0	-0.032	-0.001	39.263	0.004	0.004	0.000	0.000	0.000	0.000
151	A	199	LYS	1	0.806	0.873	34.278	-0.118	-0.118	0.000	0.000	0.000	0.000
152	A	200	VAL	0	0.053	0.025	30.859	0.006	0.006	0.000	0.000	0.000	0.000
153	A	201	ALA	0	-0.011	0.002	29.265	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	202	LEU	0	0.011	-0.007	26.195	0.014	0.014	0.000	0.000	0.000	0.000
155	A	203	TYR	0	-0.046	-0.028	18.016	0.009	0.009	0.000	0.000	0.000	0.000
156	A	204	LEU	0	0.040	0.008	22.067	0.017	0.017	0.000	0.000	0.000	0.000
157	A	205	PRO	0	-0.056	-0.032	18.850	0.006	0.006	0.000	0.000	0.000	0.000
158	A	206	ASP	-1	-0.761	-0.871	20.181	0.112	0.112	0.000	0.000	0.000	0.000
159	A	207	LYS	1	0.925	0.962	17.838	-0.182	-0.182	0.000	0.000	0.000	0.000
160	A	208	GLU	-1	-0.733	-0.851	23.347	0.079	0.079	0.000	0.000	0.000	0.000
161	A	209	LYS	1	0.905	0.936	27.068	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	210	LEU	0	-0.012	0.014	23.089	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	211	LEU	0	-0.017	-0.006	24.973	0.000	0.000	0.000	0.000	0.000	0.000
164	A	212	ASN	0	0.007	-0.019	28.056	0.000	0.000	0.000	0.000	0.000	0.000
165	A	213	VAL	0	0.018	0.016	30.092	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	214	ILE	0	-0.010	-0.004	26.471	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	215	LYS	1	0.827	0.913	31.019	-0.104	-0.104	0.000	0.000	0.000	0.000
168	A	216	GLU	-1	-0.849	-0.915	33.674	0.070	0.070	0.000	0.000	0.000	0.000
169	A	217	ARG	1	0.823	0.884	33.822	-0.096	-0.096	0.000	0.000	0.000	0.000
170	A	218	GLY	0	0.040	0.018	34.769	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	219	ILE	0	0.019	-0.002	36.063	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	220	LYS	1	0.805	0.892	38.958	-0.073	-0.073	0.000	0.000	0.000	0.000
173	A	221	LEU	0	-0.032	0.000	36.306	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	222	GLY	0	0.006	0.015	40.269	0.000	0.000	0.000	0.000	0.000	0.000
175	A	223	TYR	0	-0.099	-0.051	36.423	0.000	0.000	0.000	0.000	0.000	0.000
176	A	224	SER	0	0.001	0.013	39.460	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	225	VAL	0	0.004	-0.019	34.082	0.006	0.006	0.000	0.000	0.000	0.000
178	A	226	LYS	1	0.936	0.981	34.814	-0.104	-0.104	0.000	0.000	0.000	0.000
179	A	227	ASP	-1	-0.775	-0.874	29.455	0.129	0.129	0.000	0.000	0.000	0.000
180	A	228	ILE	0	-0.014	0.003	29.160	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	229	LYS	1	0.855	0.920	24.515	-0.111	-0.111	0.000	0.000	0.000	0.000
182	A	230	PHE	0	0.006	-0.006	23.210	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	231	LYS	1	0.922	0.943	19.244	-0.145	-0.145	0.000	0.000	0.000	0.000
184	A	232	VAL	0	0.016	0.026	20.393	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	233	GLY	0	0.111	0.040	17.011	0.031	0.031	0.000	0.000	0.000	0.000
186	A	234	THR	0	-0.060	-0.019	11.980	-0.041	-0.041	0.000	0.000	0.000	0.000
187	A	235	ARG	1	0.813	0.889	15.433	-0.162	-0.162	0.000	0.000	0.000	0.000
188	A	236	TRP	0	0.018	0.007	18.406	0.009	0.009	0.000	0.000	0.000	0.000
189	A	237	ARG	1	0.848	0.945	15.838	-0.299	-0.299	0.000	0.000	0.000	0.000
190	A	238	HIS	0	0.018	-0.005	21.643	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	239	SER	0	0.003	0.006	24.534	0.019	0.019	0.000	0.000	0.000	0.000
192	A	240	LEU	0	-0.024	0.012	27.257	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	241	ILE	0	-0.004	-0.011	29.835	0.008	0.008	0.000	0.000	0.000	0.000
194	A	242	PHE	0	0.032	0.015	30.977	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	243	PHE	0	-0.012	-0.023	35.215	0.005	0.005	0.000	0.000	0.000	0.000
196	A	244	LYS	1	0.867	0.929	38.542	-0.090	-0.090	0.000	0.000	0.000	0.000
197	A	245	GLY	0	-0.007	0.011	40.991	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	246	ILE	0	0.055	0.028	43.764	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:PHE)