FMO DATABASE

FMODB ID: 85Y4Y

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	OptHSide
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	-2339223.16497
FMO2-HF: Nuclear repulsion	2261831.472734
FMO2-HF: Total energy	-77391.692236
FMO2-MP2: Total energy	-77621.683379

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.
-25.115	-16.044	5.133	-4.969	-9.235	0.045

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 : 0.083 / q_NPA : 0.010

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	0.040	0.033	2.596	-7.079	-2.091	4.172	-3.516	-5.643	0.035
4	A	37	ARG	1	0.860	0.913	2.660	-8.534	-5.804	0.866	-1.143	-2.453	0.009
5	A	38	GLN	0	0.061	0.038	4.262	-0.992	-0.404	0.003	-0.120	-0.472	0.000
6	A	39	ALA	0	0.045	0.036	6.383	-0.266	-0.266	0.000	0.000	0.000	0.000
7	A	40	ARG	1	0.923	0.949	2.808	-3.584	-2.912	0.093	-0.184	-0.581	0.001
8	A	41	ILE	0	-0.017	-0.005	7.219	-0.223	-0.223	0.000	0.000	0.000	0.000
9	A	42	LEU	0	0.023	0.015	9.839	-0.180	-0.180	0.000	0.000	0.000	0.000
10	A	43	TYR	0	-0.021	-0.004	11.931	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	44	ASN	0	0.015	-0.034	11.380	-0.194	-0.194	0.000	0.000	0.000	0.000
12	A	45	LYS	1	0.908	0.987	13.982	-0.453	-0.453	0.000	0.000	0.000	0.000
13	A	46	ALA	0	0.016	0.010	15.739	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	47	ILE	0	-0.014	-0.003	17.297	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	48	ALA	0	-0.019	-0.020	18.221	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	49	LYS	1	0.988	0.998	19.948	-0.238	-0.238	0.000	0.000	0.000	0.000
17	A	50	ALA	0	-0.026	-0.005	21.768	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	51	LEU	0	-0.019	-0.013	22.019	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	52	PHE	0	0.004	0.000	21.544	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	53	GLY	0	0.040	0.031	25.037	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	54	LEU	0	-0.054	-0.031	21.950	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	55	ASP	-1	-0.901	-0.954	19.515	0.312	0.312	0.000	0.000	0.000	0.000
23	A	56	ILE	0	-0.020	-0.008	16.062	0.008	0.008	0.000	0.000	0.000	0.000
24	A	57	GLU	-1	-0.798	-0.857	14.994	0.398	0.398	0.000	0.000	0.000	0.000
25	A	58	TYR	0	-0.045	-0.038	10.866	0.031	0.031	0.000	0.000	0.000	0.000
26	A	59	HIS	0	0.069	0.029	11.449	0.240	0.240	0.000	0.000	0.000	0.000
27	A	60	PRO	0	0.026	0.007	6.692	0.325	0.325	0.000	0.000	0.000	0.000
28	A	61	LYS	1	0.838	0.902	4.787	-3.019	-2.926	-0.001	-0.006	-0.086	0.000
29	A	62	GLY	0	0.091	0.070	8.801	-0.190	-0.190	0.000	0.000	0.000	0.000
30	A	63	LEU	0	-0.012	-0.002	9.241	0.340	0.340	0.000	0.000	0.000	0.000
31	A	64	VAL	0	-0.014	-0.010	7.098	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	65	THR	0	0.020	0.008	10.272	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	66	THR	0	0.020	0.014	12.844	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	67	PRO	0	0.028	0.015	15.269	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	68	ILE	0	0.062	0.035	18.750	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	69	SER	0	-0.014	-0.010	18.433	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	70	ARG	1	0.971	0.980	15.644	-0.578	-0.578	0.000	0.000	0.000	0.000
38	A	71	TYR	0	0.078	0.045	21.443	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	72	ILE	0	-0.011	-0.015	23.651	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	73	PHE	0	-0.029	-0.025	23.630	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	74	LEU	0	0.038	0.032	25.415	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	75	LYS	1	0.874	0.956	27.644	-0.201	-0.201	0.000	0.000	0.000	0.000
43	A	76	THR	0	-0.041	-0.001	28.501	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	77	PHE	0	-0.040	-0.033	27.570	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	78	LEU	0	-0.024	0.012	29.915	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	79	ARG	1	0.756	0.844	33.045	-0.154	-0.154	0.000	0.000	0.000	0.000
47	A	80	GLY	0	0.027	0.021	35.837	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	81	GLY	0	-0.018	-0.003	36.773	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	82	GLU	-1	-0.826	-0.911	35.109	0.154	0.154	0.000	0.000	0.000	0.000
50	A	83	VAL	0	0.028	0.021	36.006	0.006	0.006	0.000	0.000	0.000	0.000
51	A	84	ALA	0	-0.020	-0.027	31.565	0.000	0.000	0.000	0.000	0.000	0.000
52	A	85	LEU	0	0.004	0.013	30.274	0.002	0.002	0.000	0.000	0.000	0.000
53	A	86	GLU	-1	-0.824	-0.949	23.016	0.344	0.344	0.000	0.000	0.000	0.000
54	A	87	ILE	0	-0.015	-0.020	25.450	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	88	GLY	0	-0.002	0.014	22.533	0.017	0.017	0.000	0.000	0.000	0.000
56	A	89	THR	0	-0.027	-0.014	21.212	0.021	0.021	0.000	0.000	0.000	0.000
57	A	90	GLY	0	-0.015	-0.002	17.872	0.042	0.042	0.000	0.000	0.000	0.000
58	A	91	HIS	0	-0.039	-0.029	12.440	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	92	THR	0	-0.065	-0.024	15.391	0.007	0.007	0.000	0.000	0.000	0.000
60	A	93	ALA	0	0.102	0.054	17.440	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	94	MET	0	-0.008	-0.011	17.790	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	95	MET	0	-0.066	-0.030	20.893	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	96	ALA	0	0.091	0.057	23.565	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	97	LEU	0	0.036	0.021	22.085	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	98	MET	0	-0.093	-0.043	22.105	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	99	ALA	0	0.029	0.000	26.325	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	100	GLU	-1	-0.780	-0.858	28.972	0.175	0.175	0.000	0.000	0.000	0.000
68	A	101	LYS	1	0.852	0.934	26.966	-0.225	-0.225	0.000	0.000	0.000	0.000
69	A	102	PHE	0	-0.071	-0.043	26.696	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	103	PHE	0	-0.017	-0.016	28.379	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	104	ASN	0	0.039	0.030	33.214	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	105	CYS	0	-0.034	0.018	32.349	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	106	LYS	1	0.995	0.996	33.795	-0.122	-0.122	0.000	0.000	0.000	0.000
74	A	107	VAL	0	-0.012	-0.009	28.546	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	108	THR	0	-0.008	0.002	30.985	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	109	ALA	0	-0.005	0.009	25.641	0.005	0.005	0.000	0.000	0.000	0.000
77	A	110	THR	0	0.068	0.038	26.468	0.001	0.001	0.000	0.000	0.000	0.000
78	A	111	GLU	-1	-0.855	-0.922	20.354	0.450	0.450	0.000	0.000	0.000	0.000
79	A	112	VAL	0	0.017	0.010	21.272	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	113	ASP	-1	-0.838	-0.899	17.723	0.458	0.458	0.000	0.000	0.000	0.000
81	A	114	GLU	-1	-0.789	-0.899	20.394	0.270	0.270	0.000	0.000	0.000	0.000
82	A	115	GLU	-1	-0.856	-0.902	14.641	0.488	0.488	0.000	0.000	0.000	0.000
83	A	116	PHE	0	-0.107	-0.082	13.074	0.049	0.049	0.000	0.000	0.000	0.000
84	A	117	PHE	0	0.044	0.007	17.765	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	118	GLU	-1	-0.746	-0.835	19.322	0.231	0.231	0.000	0.000	0.000	0.000
86	A	119	TYR	0	-0.015	-0.015	12.985	0.010	0.010	0.000	0.000	0.000	0.000
87	A	120	ALA	0	0.004	0.020	18.545	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	121	ARG	1	0.813	0.871	21.063	-0.231	-0.231	0.000	0.000	0.000	0.000
89	A	122	ARG	1	0.854	0.899	16.249	-0.339	-0.339	0.000	0.000	0.000	0.000
90	A	123	ASN	0	-0.058	-0.031	17.265	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	124	ILE	0	0.018	0.013	21.574	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	125	GLU	-1	-0.842	-0.910	24.888	0.171	0.171	0.000	0.000	0.000	0.000
93	A	126	ARG	1	0.777	0.856	18.874	-0.322	-0.322	0.000	0.000	0.000	0.000
94	A	127	ASN	0	-0.118	-0.082	22.207	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	128	ASN	0	-0.046	-0.012	26.277	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	129	SER	0	-0.046	-0.039	27.703	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	130	ASN	0	-0.027	-0.020	29.682	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	131	VAL	0	-0.054	-0.015	26.628	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	132	ARG	1	0.969	0.987	30.031	-0.154	-0.154	0.000	0.000	0.000	0.000
100	A	133	LEU	0	-0.009	-0.004	23.927	0.007	0.007	0.000	0.000	0.000	0.000
101	A	134	VAL	0	-0.046	-0.025	28.093	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	135	LYS	1	0.842	0.902	24.171	-0.232	-0.232	0.000	0.000	0.000	0.000
103	A	136	SER	0	-0.005	-0.004	26.252	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	137	ASN	0	-0.013	-0.020	26.598	0.020	0.020	0.000	0.000	0.000	0.000
105	A	138	GLY	0	0.019	-0.003	26.498	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	139	GLY	0	-0.002	0.021	27.583	0.004	0.004	0.000	0.000	0.000	0.000
107	A	140	ILE	0	-0.046	-0.021	27.919	0.019	0.019	0.000	0.000	0.000	0.000
108	A	141	ILE	0	-0.007	-0.031	29.480	0.009	0.009	0.000	0.000	0.000	0.000
109	A	142	LYS	1	0.842	0.912	32.531	-0.129	-0.129	0.000	0.000	0.000	0.000
110	A	143	GLY	0	0.018	0.009	34.145	0.004	0.004	0.000	0.000	0.000	0.000
111	A	144	VAL	0	-0.113	-0.036	29.495	0.004	0.004	0.000	0.000	0.000	0.000
112	A	145	VAL	0	-0.032	-0.029	31.743	0.000	0.000	0.000	0.000	0.000	0.000
113	A	146	GLU	-1	-0.912	-0.955	34.514	0.110	0.110	0.000	0.000	0.000	0.000
114	A	147	GLY	0	-0.012	-0.001	37.754	0.003	0.003	0.000	0.000	0.000	0.000
115	A	148	THR	0	-0.045	-0.038	39.071	0.003	0.003	0.000	0.000	0.000	0.000
116	A	149	PHE	0	-0.031	-0.022	34.856	0.003	0.003	0.000	0.000	0.000	0.000
117	A	150	ASP	-1	-0.783	-0.868	37.311	0.121	0.121	0.000	0.000	0.000	0.000
118	A	151	VAL	0	-0.073	-0.046	31.725	0.001	0.001	0.000	0.000	0.000	0.000
119	A	152	ILE	0	0.045	0.050	30.556	0.005	0.005	0.000	0.000	0.000	0.000
120	A	153	PHE	0	-0.014	-0.015	25.487	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	154	SER	0	0.015	-0.003	24.165	0.010	0.010	0.000	0.000	0.000	0.000
122	A	155	ALA	0	-0.036	-0.016	19.629	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	156	PRO	0	0.017	0.026	20.143	0.033	0.033	0.000	0.000	0.000	0.000
124	A	157	PRO	0	0.057	0.014	18.223	0.021	0.021	0.000	0.000	0.000	0.000
125	A	158	TYR	0	-0.022	-0.023	15.473	0.043	0.043	0.000	0.000	0.000	0.000
126	A	159	TYR	0	0.033	0.030	13.471	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	175	GLY	0	0.091	0.050	24.076	0.007	0.007	0.000	0.000	0.000	0.000
128	A	176	GLY	0	-0.005	-0.007	25.050	0.001	0.001	0.000	0.000	0.000	0.000
129	A	177	LYS	1	0.884	0.930	26.573	-0.131	-0.131	0.000	0.000	0.000	0.000
130	A	178	TYR	0	-0.045	-0.040	25.562	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	179	GLY	0	0.030	0.030	23.146	0.014	0.014	0.000	0.000	0.000	0.000
132	A	180	GLU	-1	-0.855	-0.951	24.065	0.192	0.192	0.000	0.000	0.000	0.000
133	A	181	GLU	-1	-0.832	-0.900	26.817	0.190	0.190	0.000	0.000	0.000	0.000
134	A	182	PHE	0	0.071	0.027	24.807	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	183	SER	0	0.009	-0.001	25.678	0.002	0.002	0.000	0.000	0.000	0.000
136	A	184	VAL	0	-0.003	-0.004	27.791	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	185	LYS	1	0.878	0.936	28.501	-0.195	-0.195	0.000	0.000	0.000	0.000
138	A	186	LEU	0	0.017	0.016	27.497	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	187	LEU	0	-0.030	-0.020	30.868	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	188	GLU	-1	-0.851	-0.921	33.304	0.125	0.125	0.000	0.000	0.000	0.000
141	A	189	GLU	-1	-0.834	-0.898	33.126	0.159	0.159	0.000	0.000	0.000	0.000
142	A	190	ALA	0	-0.001	-0.012	33.350	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	191	PHE	0	0.052	0.038	35.375	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	192	ASP	-1	-0.815	-0.893	38.759	0.106	0.106	0.000	0.000	0.000	0.000
145	A	193	HIS	0	-0.046	-0.026	36.842	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	194	LEU	0	-0.040	-0.001	35.653	0.004	0.004	0.000	0.000	0.000	0.000
147	A	195	ASN	0	0.034	0.019	39.410	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	196	PRO	0	0.040	0.011	41.714	0.003	0.003	0.000	0.000	0.000	0.000
149	A	197	GLY	0	-0.056	-0.033	42.414	0.001	0.001	0.000	0.000	0.000	0.000
150	A	198	GLY	0	-0.008	0.010	38.843	0.005	0.005	0.000	0.000	0.000	0.000
151	A	199	LYS	1	0.821	0.896	33.897	-0.149	-0.149	0.000	0.000	0.000	0.000
152	A	200	VAL	0	0.085	0.040	30.432	0.006	0.006	0.000	0.000	0.000	0.000
153	A	201	ALA	0	-0.025	-0.003	29.075	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	202	LEU	0	0.021	-0.004	25.917	0.015	0.015	0.000	0.000	0.000	0.000
155	A	203	TYR	0	-0.053	-0.025	17.947	0.016	0.016	0.000	0.000	0.000	0.000
156	A	204	LEU	0	0.023	-0.009	21.773	0.025	0.025	0.000	0.000	0.000	0.000
157	A	205	PRO	0	-0.087	-0.040	18.525	0.003	0.003	0.000	0.000	0.000	0.000
158	A	206	ASP	-1	-0.750	-0.864	20.281	0.195	0.195	0.000	0.000	0.000	0.000
159	A	207	LYS	1	0.919	0.964	17.428	-0.306	-0.306	0.000	0.000	0.000	0.000
160	A	208	GLU	-1	-0.748	-0.853	23.176	0.126	0.126	0.000	0.000	0.000	0.000
161	A	209	LYS	1	0.919	0.925	26.776	-0.122	-0.122	0.000	0.000	0.000	0.000
162	A	210	LEU	0	-0.006	0.002	22.769	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	211	LEU	0	-0.024	-0.013	24.979	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	212	ASN	0	-0.018	-0.020	27.989	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	213	VAL	0	0.030	0.024	30.019	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	214	ILE	0	0.000	0.010	26.418	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	215	LYS	1	0.850	0.923	30.664	-0.155	-0.155	0.000	0.000	0.000	0.000
168	A	216	GLU	-1	-0.855	-0.925	33.393	0.102	0.102	0.000	0.000	0.000	0.000
169	A	217	ARG	1	0.839	0.910	33.584	-0.133	-0.133	0.000	0.000	0.000	0.000
170	A	218	GLY	0	0.038	0.018	34.621	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	219	ILE	0	0.003	-0.005	35.779	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	220	LYS	1	0.826	0.909	38.749	-0.105	-0.105	0.000	0.000	0.000	0.000
173	A	221	LEU	0	0.003	0.016	35.888	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	222	GLY	0	0.015	0.023	39.912	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	223	TYR	0	-0.102	-0.055	36.262	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	224	SER	0	0.026	0.022	39.481	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	225	VAL	0	-0.021	-0.028	33.439	0.007	0.007	0.000	0.000	0.000	0.000
178	A	226	LYS	1	0.932	0.987	34.531	-0.138	-0.138	0.000	0.000	0.000	0.000
179	A	227	ASP	-1	-0.784	-0.878	29.233	0.185	0.185	0.000	0.000	0.000	0.000
180	A	228	ILE	0	0.018	0.023	29.014	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	229	LYS	1	0.862	0.928	24.523	-0.173	-0.173	0.000	0.000	0.000	0.000
182	A	230	PHE	0	0.010	-0.011	22.752	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	231	LYS	1	0.895	0.940	18.376	-0.244	-0.244	0.000	0.000	0.000	0.000
184	A	232	VAL	0	-0.017	0.005	20.189	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	233	GLY	0	0.085	0.019	16.854	0.020	0.020	0.000	0.000	0.000	0.000
186	A	234	THR	0	0.033	0.034	11.632	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	235	ARG	1	0.846	0.898	14.988	-0.305	-0.305	0.000	0.000	0.000	0.000
188	A	236	TRP	0	-0.029	0.000	18.209	0.017	0.017	0.000	0.000	0.000	0.000
189	A	237	ARG	1	0.847	0.934	15.811	-0.419	-0.419	0.000	0.000	0.000	0.000
190	A	238	HIS	0	0.039	0.010	21.679	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	239	SER	0	-0.009	-0.009	24.630	0.022	0.022	0.000	0.000	0.000	0.000
192	A	240	LEU	0	-0.019	0.008	27.136	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	241	ILE	0	-0.004	-0.009	29.600	0.008	0.008	0.000	0.000	0.000	0.000
194	A	242	PHE	0	0.039	0.013	30.658	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	243	PHE	0	-0.026	-0.034	34.976	0.004	0.004	0.000	0.000	0.000	0.000
196	A	244	LYS	1	0.877	0.939	38.334	-0.113	-0.113	0.000	0.000	0.000	0.000
197	A	245	GLY	0	-0.022	-0.001	40.602	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	246	ILE	0	0.072	0.038	43.457	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)