FMO DATABASE

FMODB ID: K91V3

Calculation Name: 4XH3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XH3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NQW6

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2320940.176831
FMO2-HF: Nuclear repulsion	2237275.103687
FMO2-HF: Total energy	-83665.073143
FMO2-MP2: Total energy	-83906.251781

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:-2:GLY)

Summations of interaction energy for fragment #1(A:-2:GLY)

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.
0.121	1.629	-0.023	-0.76	-0.725	-0.001

Interaction energy analysis for fragmet #1(A:-2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.018

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	0	MET	0	-0.007	0.004	3.812	-0.129	1.379	-0.023	-0.760	-0.725	-0.001
4	A	1	CYS	0	0.020	0.015	6.994	0.255	0.255	0.000	0.000	0.000	0.000
5	A	2	GLN	0	0.031	0.015	9.501	-0.074	-0.074	0.000	0.000	0.000	0.000
6	A	3	VAL	0	0.013	0.003	12.988	0.033	0.033	0.000	0.000	0.000	0.000
7	A	4	ASN	0	-0.009	-0.019	15.326	0.041	0.041	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.113	0.045	18.093	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	6	LYS	1	0.964	0.992	20.157	0.076	0.076	0.000	0.000	0.000	0.000
10	A	7	GLN	0	-0.009	-0.012	16.222	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	8	LYS	1	0.904	0.947	15.771	-0.060	-0.060	0.000	0.000	0.000	0.000
12	A	9	MET	0	-0.010	-0.003	18.517	0.004	0.004	0.000	0.000	0.000	0.000
13	A	10	GLN	0	-0.025	-0.023	21.422	0.007	0.007	0.000	0.000	0.000	0.000
14	A	11	GLU	-1	-0.920	-0.948	15.563	-0.185	-0.185	0.000	0.000	0.000	0.000
15	A	12	LEU	0	0.006	0.001	19.876	0.002	0.002	0.000	0.000	0.000	0.000
16	A	13	ASN	0	-0.026	-0.014	21.826	0.011	0.011	0.000	0.000	0.000	0.000
17	A	14	ASN	0	-0.015	-0.018	22.113	0.014	0.014	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.771	-0.868	20.722	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	16	ILE	0	-0.008	-0.001	22.879	0.007	0.007	0.000	0.000	0.000	0.000
20	A	17	ASN	0	-0.069	-0.047	26.197	0.007	0.007	0.000	0.000	0.000	0.000
21	A	18	MET	0	0.003	0.012	23.406	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	19	GLN	0	0.004	-0.018	23.421	0.010	0.010	0.000	0.000	0.000	0.000
23	A	20	GLN	0	0.033	0.024	27.237	0.009	0.009	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.024	0.001	29.267	0.001	0.001	0.000	0.000	0.000	0.000
25	A	22	VAL	0	0.014	0.012	27.116	0.001	0.001	0.000	0.000	0.000	0.000
26	A	23	ILE	0	-0.004	0.009	30.424	0.002	0.002	0.000	0.000	0.000	0.000
27	A	24	TYR	0	-0.009	-0.002	32.887	0.001	0.001	0.000	0.000	0.000	0.000
28	A	25	GLN	0	0.010	-0.010	31.667	0.001	0.001	0.000	0.000	0.000	0.000
29	A	26	ALA	0	0.014	0.012	33.358	0.001	0.001	0.000	0.000	0.000	0.000
30	A	27	SER	0	0.001	-0.015	35.319	0.003	0.003	0.000	0.000	0.000	0.000
31	A	28	GLN	0	-0.019	-0.008	38.160	0.003	0.003	0.000	0.000	0.000	0.000
32	A	29	ALA	0	0.017	0.016	37.687	0.000	0.000	0.000	0.000	0.000	0.000
33	A	30	LEU	0	-0.006	-0.013	37.488	0.001	0.001	0.000	0.000	0.000	0.000
34	A	31	ASN	0	-0.057	-0.034	40.992	0.003	0.003	0.000	0.000	0.000	0.000
35	A	32	CYS	0	-0.052	-0.017	42.855	0.000	0.000	0.000	0.000	0.000	0.000
36	A	33	CYS	0	-0.040	0.013	42.566	0.000	0.000	0.000	0.000	0.000	0.000
37	A	34	VAL	0	-0.029	-0.025	45.447	0.002	0.002	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.832	-0.939	48.992	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	36	GLU	-1	-0.856	-0.928	48.439	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	37	GLU	-1	-0.918	-0.941	48.407	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	38	HIS	1	0.768	0.886	47.141	0.012	0.012	0.000	0.000	0.000	0.000
42	A	39	GLY	0	0.086	0.055	44.028	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	40	LYS	1	0.912	0.973	43.949	0.002	0.002	0.000	0.000	0.000	0.000
44	A	41	GLY	0	-0.033	-0.015	44.804	0.000	0.000	0.000	0.000	0.000	0.000
45	A	42	SER	0	-0.012	-0.011	42.068	0.001	0.001	0.000	0.000	0.000	0.000
46	A	43	LEU	0	0.038	0.007	36.715	0.001	0.001	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.933	-0.965	37.287	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	45	GLU	-1	-0.795	-0.902	37.399	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	46	ALA	0	0.024	0.005	38.047	0.001	0.001	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.807	-0.925	32.030	0.005	0.005	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.016	0.009	33.281	0.000	0.000	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.711	-0.855	34.736	0.004	0.004	0.000	0.000	0.000	0.000
53	A	50	ARG	1	0.814	0.921	27.074	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	51	LEU	0	-0.028	-0.019	28.526	0.003	0.003	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.004	0.014	30.408	0.000	0.000	0.000	0.000	0.000	0.000
56	A	53	LEU	0	-0.010	0.010	31.844	0.001	0.001	0.000	0.000	0.000	0.000
57	A	54	ILE	0	-0.008	-0.007	25.960	0.005	0.005	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.005	0.010	27.332	0.005	0.005	0.000	0.000	0.000	0.000
59	A	56	THR	0	-0.022	-0.034	28.402	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	57	GLY	0	0.003	0.009	28.901	0.002	0.002	0.000	0.000	0.000	0.000
61	A	58	LYS	1	0.908	0.936	20.850	0.012	0.012	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.894	0.934	25.304	0.003	0.003	0.000	0.000	0.000	0.000
63	A	60	THR	0	-0.049	-0.031	27.422	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	61	LEU	0	0.008	0.017	23.412	0.003	0.003	0.000	0.000	0.000	0.000
65	A	62	LEU	0	0.007	0.006	21.023	0.004	0.004	0.000	0.000	0.000	0.000
66	A	63	ILE	0	-0.014	-0.012	24.405	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	64	ASP	-1	-0.896	-0.946	27.169	0.046	0.046	0.000	0.000	0.000	0.000
68	A	65	GLU	-1	-0.831	-0.920	19.387	0.083	0.083	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.005	0.003	23.954	0.000	0.000	0.000	0.000	0.000	0.000
70	A	67	ASN	0	-0.016	-0.023	25.137	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	68	LYS	1	0.981	1.001	23.397	-0.102	-0.102	0.000	0.000	0.000	0.000
72	A	69	LEU	0	0.047	0.016	19.959	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	70	LYS	1	0.808	0.918	23.977	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	71	ASN	0	-0.094	-0.063	27.084	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.950	-0.950	21.649	0.089	0.089	0.000	0.000	0.000	0.000
76	A	73	GLY	0	-0.012	-0.005	25.913	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	74	PRO	0	-0.040	-0.036	25.443	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	75	GLN	0	0.010	0.019	18.246	0.004	0.004	0.000	0.000	0.000	0.000
79	A	90	LYS	1	0.876	0.913	9.182	-1.294	-1.294	0.000	0.000	0.000	0.000
80	A	91	GLY	0	0.016	-0.004	15.448	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.054	-0.023	14.944	0.072	0.072	0.000	0.000	0.000	0.000
82	A	93	VAL	0	0.011	0.006	16.830	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	94	THR	0	0.006	0.000	18.756	0.022	0.022	0.000	0.000	0.000	0.000
84	A	95	LEU	0	0.005	0.016	20.777	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	96	SER	0	0.019	0.002	23.264	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.797	-0.886	25.690	0.085	0.085	0.000	0.000	0.000	0.000
87	A	98	ILE	0	0.036	0.024	26.445	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.929	0.954	30.384	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	100	LEU	0	0.022	0.014	34.139	0.003	0.003	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.000	0.017	36.592	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	102	LEU	0	-0.008	-0.007	40.230	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.879	0.925	42.982	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.044	0.009	46.682	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.863	-0.937	48.900	0.022	0.022	0.000	0.000	0.000	0.000
95	A	106	PHE	0	0.002	-0.003	44.192	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	107	VAL	0	0.045	0.015	45.145	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	108	CYS	0	-0.013	0.007	47.865	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	109	SER	0	-0.026	-0.014	50.958	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	110	THR	0	-0.090	-0.053	46.393	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	111	VAL	0	0.014	0.015	49.661	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	112	GLN	0	-0.022	-0.021	51.646	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	113	LYS	1	0.890	0.940	53.430	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	114	PRO	0	0.023	0.025	50.658	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	ASP	-1	-0.876	-0.929	50.157	0.004	0.004	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.098	-0.038	52.124	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	117	ALA	0	-0.068	-0.061	47.530	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	ASN	0	0.019	0.045	43.425	0.001	0.001	0.000	0.000	0.000	0.000
108	A	119	TYR	0	-0.012	-0.032	42.631	0.001	0.001	0.000	0.000	0.000	0.000
109	A	120	TYR	0	0.014	0.012	37.209	0.000	0.000	0.000	0.000	0.000	0.000
110	A	121	TYR	0	-0.010	-0.018	36.331	0.001	0.001	0.000	0.000	0.000	0.000
111	A	122	LEU	0	-0.011	0.006	30.587	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.006	0.000	29.086	0.002	0.002	0.000	0.000	0.000	0.000
113	A	124	ILE	0	-0.017	-0.015	26.729	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.024	-0.015	23.808	0.005	0.005	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.874	0.916	23.259	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.003	0.010	20.121	0.003	0.003	0.000	0.000	0.000	0.000
117	A	128	GLY	0	0.063	0.035	19.292	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	129	ALA	0	-0.009	-0.008	20.344	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.862	-0.911	16.318	0.050	0.050	0.000	0.000	0.000	0.000
120	A	131	ASN	0	-0.110	-0.056	15.486	0.027	0.027	0.000	0.000	0.000	0.000
121	A	132	MET	0	0.032	0.028	18.969	0.001	0.001	0.000	0.000	0.000	0.000
122	A	133	VAL	0	-0.024	-0.005	20.828	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.018	0.017	22.743	0.003	0.003	0.000	0.000	0.000	0.000
124	A	135	THR	0	-0.024	-0.007	25.847	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	136	PRO	0	0.011	-0.003	26.918	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.003	0.019	29.677	0.006	0.006	0.000	0.000	0.000	0.000
127	A	138	ALA	0	-0.003	0.015	33.413	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	139	SER	0	0.014	-0.006	35.290	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	140	THR	0	0.035	-0.014	39.052	0.001	0.001	0.000	0.000	0.000	0.000
130	A	141	SER	0	0.002	0.013	41.519	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	ASN	0	0.010	0.007	35.969	0.001	0.001	0.000	0.000	0.000	0.000
132	A	143	SER	0	0.008	0.005	35.523	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	LEU	0	-0.029	-0.002	37.027	0.004	0.004	0.000	0.000	0.000	0.000
134	A	145	ASN	0	-0.025	-0.008	36.392	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	146	GLY	0	-0.024	-0.009	39.905	0.003	0.003	0.000	0.000	0.000	0.000
136	A	147	ASP	-1	-0.896	-0.946	42.194	0.036	0.036	0.000	0.000	0.000	0.000
137	A	148	ALA	0	0.000	-0.004	37.931	0.001	0.001	0.000	0.000	0.000	0.000
138	A	149	LEU	0	-0.048	-0.009	36.183	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	THR	0	0.006	0.005	32.188	0.006	0.006	0.000	0.000	0.000	0.000
140	A	151	PHE	0	0.023	0.002	29.236	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	152	THR	0	-0.002	-0.010	26.315	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	THR	0	-0.025	-0.013	23.504	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	THR	0	-0.017	-0.004	20.170	0.004	0.004	0.000	0.000	0.000	0.000
144	A	155	PHE	0	-0.005	-0.007	19.653	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	156	THR	0	-0.019	-0.018	15.045	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.003	0.011	15.930	0.020	0.020	0.000	0.000	0.000	0.000
147	A	158	GLN	0	0.019	-0.014	9.789	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.857	-0.902	10.473	1.268	1.268	0.000	0.000	0.000	0.000
149	A	160	VAL	0	-0.018	0.004	13.011	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	161	SER	0	0.035	0.023	16.729	0.022	0.022	0.000	0.000	0.000	0.000
151	A	162	ASN	0	-0.032	-0.033	19.563	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	ASP	-1	-0.898	-0.956	22.759	0.200	0.200	0.000	0.000	0.000	0.000
153	A	164	PHE	0	-0.064	-0.021	21.235	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	165	GLU	-1	-0.877	-0.949	23.001	0.106	0.106	0.000	0.000	0.000	0.000
155	A	166	ILE	0	-0.094	-0.054	21.869	0.009	0.009	0.000	0.000	0.000	0.000
156	A	167	ASN	0	-0.006	0.012	25.090	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.001	0.000	27.169	0.000	0.000	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.822	-0.888	29.447	0.054	0.054	0.000	0.000	0.000	0.000
159	A	170	VAL	0	0.007	0.003	31.547	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	171	TYR	0	-0.006	-0.028	31.617	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	172	SER	0	-0.036	-0.017	35.718	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	173	LEU	0	0.023	0.021	38.362	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	VAL	0	-0.021	-0.021	40.252	0.000	0.000	0.000	0.000	0.000	0.000
164	A	175	GLN	0	-0.033	-0.020	42.046	0.000	0.000	0.000	0.000	0.000	0.000
165	A	176	LYS	1	0.947	0.968	45.392	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	177	LYS	1	0.882	0.946	49.177	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	222	ALA	0	-0.021	-0.023	42.614	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	223	VAL	0	0.005	0.001	36.707	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	224	ARG	1	0.882	0.954	39.105	0.005	0.005	0.000	0.000	0.000	0.000
170	A	225	THR	0	-0.007	-0.013	37.740	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	226	SER	0	-0.024	-0.027	35.494	0.000	0.000	0.000	0.000	0.000	0.000
172	A	227	ASN	0	-0.058	-0.051	37.627	0.003	0.003	0.000	0.000	0.000	0.000
173	A	228	PHE	0	-0.056	-0.019	35.726	0.002	0.002	0.000	0.000	0.000	0.000
174	A	229	ALA	0	0.027	0.018	37.738	0.001	0.001	0.000	0.000	0.000	0.000
175	A	230	LEU	0	-0.028	-0.019	34.446	0.002	0.002	0.000	0.000	0.000	0.000
176	A	231	VAL	0	-0.039	-0.047	37.500	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	232	GLY	0	0.071	0.020	37.191	0.000	0.000	0.000	0.000	0.000	0.000
178	A	233	SER	0	-0.060	-0.011	33.826	0.000	0.000	0.000	0.000	0.000	0.000
179	A	234	TYR	0	0.042	0.025	31.732	0.001	0.001	0.000	0.000	0.000	0.000
180	A	235	THR	0	0.033	0.022	28.719	0.000	0.000	0.000	0.000	0.000	0.000
181	A	236	LEU	0	-0.036	-0.007	26.780	0.000	0.000	0.000	0.000	0.000	0.000
182	A	237	SER	0	0.095	0.039	26.619	0.008	0.008	0.000	0.000	0.000	0.000
183	A	238	LEU	0	0.046	0.013	24.881	0.000	0.000	0.000	0.000	0.000	0.000
184	A	239	SER	0	-0.041	-0.020	27.166	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	240	SER	0	0.031	0.019	28.872	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	241	VAL	0	0.000	-0.013	25.604	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	242	GLY	0	-0.025	-0.001	28.564	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	243	ASN	0	-0.061	-0.011	30.683	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	244	THR	0	-0.005	-0.022	31.381	0.004	0.004	0.000	0.000	0.000	0.000
190	A	245	LYS	1	0.849	0.939	33.379	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	246	PHE	0	0.006	0.007	31.229	0.002	0.002	0.000	0.000	0.000	0.000
192	A	247	VAL	0	0.022	-0.001	36.053	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	248	LEU	0	-0.047	-0.004	34.879	0.003	0.003	0.000	0.000	0.000	0.000
194	A	249	ASP	-1	-0.849	-0.925	36.592	0.061	0.061	0.000	0.000	0.000	0.000
195	A	250	LYS	1	0.858	0.896	36.255	-0.053	-0.053	0.000	0.000	0.000	0.000
196	A	251	VAL	0	0.027	0.032	40.188	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	252	PRO	0	-0.031	-0.002	41.454	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	253	PHE	0	0.028	0.003	44.631	0.000	0.000	0.000	0.000	0.000	0.000
199	A	254	LEU	0	-0.035	-0.011	48.254	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	255	SER	0	0.021	0.022	43.876	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	256	SER	0	0.047	0.017	42.604	0.000	0.000	0.000	0.000	0.000	0.000
202	A	257	LEU	0	0.003	0.010	38.825	0.000	0.000	0.000	0.000	0.000	0.000
203	A	258	GLU	-1	-0.840	-0.907	41.989	0.044	0.044	0.000	0.000	0.000	0.000
204	A	259	GLY	0	0.002	0.004	41.480	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	260	HIS	0	-0.032	-0.027	38.709	0.005	0.005	0.000	0.000	0.000	0.000
206	A	261	ILE	0	-0.001	-0.002	32.001	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	262	TYR	0	-0.014	-0.016	34.228	0.003	0.003	0.000	0.000	0.000	0.000
208	A	263	LEU	0	-0.002	0.005	28.128	0.000	0.000	0.000	0.000	0.000	0.000
209	A	264	LYS	1	0.828	0.898	26.609	-0.094	-0.094	0.000	0.000	0.000	0.000
210	A	265	ILE	0	0.014	-0.001	24.862	0.008	0.008	0.000	0.000	0.000	0.000
211	A	266	LYS	1	0.931	0.973	22.216	-0.152	-0.152	0.000	0.000	0.000	0.000
212	A	267	CYS	0	-0.012	-0.003	21.137	0.012	0.012	0.000	0.000	0.000	0.000
213	A	268	GLN	0	-0.026	0.001	16.223	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	269	VAL	0	0.060	0.035	18.594	0.043	0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:GLY)