FMO DATABASE

FMODB ID: YZKR2

Calculation Name: 3DNH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DNH

Chain ID: A

ChEMBL ID:

UniProt ID: A9CI98

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	OptH
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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2816974.317695
FMO2-HF: Nuclear repulsion	2727940.60685
FMO2-HF: Total energy	-89033.710846
FMO2-MP2: Total energy	-89299.512282

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:4:VAL)

Summations of interaction energy for fragment #1(A:4:VAL)

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.
-1.183	0.348	-0.019	-0.667	-0.845	0.001

Interaction energy analysis for fragmet #1(A:4:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / 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	6	PRO	0	0.011	0.012	3.858	-1.673	-0.142	-0.019	-0.667	-0.845	0.001
4	A	7	PRO	0	0.009	0.002	6.596	0.453	0.453	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.016	0.011	9.251	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.053	-0.012	11.743	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.002	-0.005	13.008	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.011	0.008	13.006	0.048	0.048	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.986	0.997	16.133	0.121	0.121	0.000	0.000	0.000	0.000
10	A	24	PHE	0	-0.010	0.043	27.167	0.002	0.002	0.000	0.000	0.000	0.000
11	A	25	GLU	-1	-0.830	-0.924	26.401	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	26	ALA	0	0.008	0.002	24.203	0.005	0.005	0.000	0.000	0.000	0.000
13	A	27	VAL	0	0.069	0.040	22.392	0.006	0.006	0.000	0.000	0.000	0.000
14	A	28	ARG	1	1.004	1.014	24.965	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	29	VAL	0	-0.022	-0.025	28.528	0.004	0.004	0.000	0.000	0.000	0.000
16	A	30	ALA	0	-0.004	-0.002	24.166	0.003	0.003	0.000	0.000	0.000	0.000
17	A	31	ARG	1	0.844	0.907	24.766	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	32	ASP	-1	-0.883	-0.946	27.102	0.034	0.034	0.000	0.000	0.000	0.000
19	A	33	VAL	0	-0.014	0.017	28.025	0.002	0.002	0.000	0.000	0.000	0.000
20	A	34	LEU	0	-0.030	0.005	24.327	0.001	0.001	0.000	0.000	0.000	0.000
21	A	35	HIS	1	0.830	0.890	27.474	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	36	THR	0	-0.035	-0.026	30.552	0.000	0.000	0.000	0.000	0.000	0.000
23	A	37	SER	0	-0.028	-0.032	30.299	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	38	ARG	1	0.785	0.872	31.876	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	39	THR	0	-0.042	-0.023	32.971	0.005	0.005	0.000	0.000	0.000	0.000
26	A	40	ALA	0	0.015	0.015	27.771	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	41	ALA	0	-0.006	0.008	27.865	0.000	0.000	0.000	0.000	0.000	0.000
28	A	42	LEU	0	0.004	0.001	24.422	0.005	0.005	0.000	0.000	0.000	0.000
29	A	43	ALA	0	-0.014	-0.014	23.040	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	44	THR	0	-0.030	0.002	22.375	0.019	0.019	0.000	0.000	0.000	0.000
31	A	45	LEU	0	0.054	0.018	17.137	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	46	ASP	-1	-0.854	-0.929	21.815	0.057	0.057	0.000	0.000	0.000	0.000
33	A	47	PRO	0	-0.011	-0.007	22.024	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.039	-0.005	22.651	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	49	SER	0	-0.052	-0.030	24.172	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	50	GLY	0	0.024	0.020	21.213	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	51	TYR	0	-0.019	-0.009	21.383	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	52	PRO	0	-0.005	0.001	22.600	0.012	0.012	0.000	0.000	0.000	0.000
39	A	53	TYR	0	0.003	-0.006	23.835	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	54	THR	0	0.003	-0.016	26.181	0.008	0.008	0.000	0.000	0.000	0.000
41	A	55	THR	0	-0.012	0.000	28.395	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	56	ALA	0	0.004	0.002	30.339	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	57	THR	0	-0.012	-0.005	28.922	0.000	0.000	0.000	0.000	0.000	0.000
44	A	58	ASN	0	-0.022	-0.019	32.157	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	59	ILE	0	0.048	0.030	27.208	0.007	0.007	0.000	0.000	0.000	0.000
46	A	60	GLY	0	-0.012	0.004	29.854	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	61	ILE	0	-0.016	-0.012	27.199	0.004	0.004	0.000	0.000	0.000	0.000
48	A	62	GLU	-1	-0.864	-0.917	25.573	0.148	0.148	0.000	0.000	0.000	0.000
49	A	63	PRO	0	0.025	0.003	28.142	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.798	-0.878	23.389	0.154	0.154	0.000	0.000	0.000	0.000
51	A	65	GLY	0	-0.036	-0.022	24.318	0.002	0.002	0.000	0.000	0.000	0.000
52	A	66	THR	0	-0.012	-0.020	22.042	0.002	0.002	0.000	0.000	0.000	0.000
53	A	67	PRO	0	-0.013	-0.005	22.489	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	68	PHE	0	-0.002	0.003	24.376	0.015	0.015	0.000	0.000	0.000	0.000
55	A	69	PHE	0	-0.016	-0.015	23.972	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	70	PHE	0	0.039	0.024	28.896	0.008	0.008	0.000	0.000	0.000	0.000
57	A	71	ALA	0	-0.016	-0.010	29.766	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	72	ALA	0	0.040	0.020	31.780	0.003	0.003	0.000	0.000	0.000	0.000
59	A	73	GLY	0	0.026	0.019	32.048	0.002	0.002	0.000	0.000	0.000	0.000
60	A	74	LEU	0	-0.040	-0.021	32.501	0.001	0.001	0.000	0.000	0.000	0.000
61	A	75	THR	0	-0.028	-0.012	32.051	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	76	LEU	0	0.052	0.015	30.049	0.006	0.006	0.000	0.000	0.000	0.000
63	A	77	HIS	0	0.055	0.027	27.377	0.002	0.002	0.000	0.000	0.000	0.000
64	A	78	ALA	0	-0.001	0.012	26.577	0.011	0.011	0.000	0.000	0.000	0.000
65	A	79	ARG	1	0.931	0.960	26.812	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	80	ASN	0	0.041	-0.007	23.881	0.006	0.006	0.000	0.000	0.000	0.000
67	A	81	MET	0	-0.037	0.008	22.367	0.012	0.012	0.000	0.000	0.000	0.000
68	A	82	GLU	-1	-0.958	-0.967	22.171	0.178	0.178	0.000	0.000	0.000	0.000
69	A	83	THR	0	-0.119	-0.077	22.213	0.008	0.008	0.000	0.000	0.000	0.000
70	A	84	ASP	-1	-0.775	-0.896	16.930	0.210	0.210	0.000	0.000	0.000	0.000
71	A	85	ALA	0	0.010	0.013	17.387	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	86	ARG	1	0.818	0.913	12.545	-0.144	-0.144	0.000	0.000	0.000	0.000
73	A	87	ILE	0	-0.003	0.002	17.223	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	88	SER	0	-0.024	-0.014	18.700	0.007	0.007	0.000	0.000	0.000	0.000
75	A	89	VAL	0	0.031	0.014	20.990	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	90	THR	0	-0.036	-0.021	23.340	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	91	LEU	0	0.018	0.011	25.420	0.001	0.001	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.069	0.020	28.197	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	93	PRO	0	0.036	0.043	31.233	0.004	0.004	0.000	0.000	0.000	0.000
80	A	94	PHE	0	0.013	-0.026	30.971	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	95	GLY	0	-0.046	-0.015	36.063	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	96	LYS	1	0.810	0.901	38.122	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	97	GLY	0	0.045	0.035	39.660	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	98	ASP	-1	-0.832	-0.913	38.376	0.001	0.001	0.000	0.000	0.000	0.000
85	A	99	ALA	0	0.037	0.035	33.433	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	100	LEU	0	-0.050	-0.036	32.788	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	101	THR	0	-0.065	-0.053	34.789	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.042	-0.004	33.349	0.001	0.001	0.000	0.000	0.000	0.000
89	A	103	PRO	0	0.010	0.006	30.120	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	104	ARG	1	0.884	0.923	27.798	0.015	0.015	0.000	0.000	0.000	0.000
91	A	105	LEU	0	0.010	-0.001	22.671	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	106	THR	0	-0.043	-0.017	20.587	0.002	0.002	0.000	0.000	0.000	0.000
93	A	107	LEU	0	-0.019	-0.009	19.337	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	108	VAL	0	0.023	0.004	15.230	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	109	GLY	0	0.049	0.023	14.816	0.019	0.019	0.000	0.000	0.000	0.000
96	A	110	ARG	1	0.931	0.976	11.332	-0.548	-0.548	0.000	0.000	0.000	0.000
97	A	111	ALA	0	0.017	0.016	17.169	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	112	ASP	-1	-0.774	-0.848	18.407	0.390	0.390	0.000	0.000	0.000	0.000
99	A	113	ARG	1	0.915	0.950	21.140	-0.175	-0.175	0.000	0.000	0.000	0.000
100	A	114	ILE	0	-0.012	-0.002	24.444	0.013	0.013	0.000	0.000	0.000	0.000
101	A	115	GLY	0	0.033	0.019	26.568	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	116	PRO	0	0.011	-0.022	28.042	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	117	ASP	-1	-0.870	-0.929	31.297	0.120	0.120	0.000	0.000	0.000	0.000
104	A	118	GLU	-1	-0.871	-0.926	26.966	0.166	0.166	0.000	0.000	0.000	0.000
105	A	119	VAL	0	-0.021	-0.011	31.175	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	120	PRO	0	0.019	0.006	33.181	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	121	LEU	0	0.041	0.024	31.818	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	122	ALA	0	0.022	0.013	30.888	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	123	ILE	0	0.011	-0.002	32.840	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.008	0.000	36.125	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	125	ARG	1	0.995	0.987	29.684	-0.110	-0.110	0.000	0.000	0.000	0.000
112	A	126	TYR	0	-0.014	0.006	32.456	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	127	ILE	0	-0.010	-0.009	35.403	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	128	ALA	0	-0.052	-0.016	37.812	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.907	0.958	31.698	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	130	TYR	0	-0.031	-0.016	33.448	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	131	PRO	0	0.027	0.013	39.396	0.001	0.001	0.000	0.000	0.000	0.000
118	A	132	LYS	1	0.983	0.959	42.408	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	133	ALA	0	0.038	0.026	38.460	0.000	0.000	0.000	0.000	0.000	0.000
120	A	134	LYS	1	0.873	0.939	40.434	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	135	LEU	0	-0.012	0.010	43.152	0.000	0.000	0.000	0.000	0.000	0.000
122	A	136	TYR	0	0.026	-0.006	36.981	0.000	0.000	0.000	0.000	0.000	0.000
123	A	137	LEU	0	0.005	0.001	35.934	0.002	0.002	0.000	0.000	0.000	0.000
124	A	138	SER	0	-0.031	-0.008	39.192	0.003	0.003	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.043	-0.007	40.783	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	140	PRO	0	0.004	-0.021	39.702	0.004	0.004	0.000	0.000	0.000	0.000
127	A	141	ASP	-1	-0.851	-0.937	33.765	0.091	0.091	0.000	0.000	0.000	0.000
128	A	142	THR	0	-0.013	0.028	34.513	0.005	0.005	0.000	0.000	0.000	0.000
129	A	143	ARG	1	0.883	0.958	28.579	-0.103	-0.103	0.000	0.000	0.000	0.000
130	A	144	LEU	0	0.020	0.003	29.593	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	145	TYR	0	0.008	-0.005	24.389	0.007	0.007	0.000	0.000	0.000	0.000
132	A	146	ARG	1	0.830	0.892	22.126	-0.202	-0.202	0.000	0.000	0.000	0.000
133	A	147	LEU	0	-0.048	-0.020	18.924	0.017	0.017	0.000	0.000	0.000	0.000
134	A	148	ARG	1	0.838	0.897	13.170	-0.548	-0.548	0.000	0.000	0.000	0.000
135	A	149	THR	0	-0.012	-0.022	16.256	0.005	0.005	0.000	0.000	0.000	0.000
136	A	150	GLU	-1	-0.923	-0.982	10.992	0.670	0.670	0.000	0.000	0.000	0.000
137	A	151	GLY	0	-0.005	-0.007	12.275	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	152	VAL	0	-0.013	0.003	14.603	0.015	0.015	0.000	0.000	0.000	0.000
139	A	153	GLN	0	-0.017	-0.012	18.053	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	154	ILE	0	0.009	0.018	20.636	0.011	0.011	0.000	0.000	0.000	0.000
141	A	155	ASN	0	-0.024	-0.019	24.146	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	156	GLY	0	0.086	0.073	27.008	0.007	0.007	0.000	0.000	0.000	0.000
143	A	157	GLY	0	0.007	-0.053	29.721	0.004	0.004	0.000	0.000	0.000	0.000
144	A	158	PRO	0	-0.005	-0.016	31.682	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	159	ALA	0	0.022	0.014	33.964	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	160	ARG	1	0.855	0.929	28.080	0.031	0.031	0.000	0.000	0.000	0.000
147	A	161	ASN	0	0.001	0.004	24.577	0.005	0.005	0.000	0.000	0.000	0.000
148	A	162	ALA	0	0.025	0.013	23.366	0.006	0.006	0.000	0.000	0.000	0.000
149	A	163	SER	0	-0.023	-0.013	22.708	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	164	ASN	0	-0.025	-0.023	16.632	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	165	ILE	0	0.002	0.021	18.702	0.000	0.000	0.000	0.000	0.000	0.000
152	A	166	THR	0	0.017	0.018	14.242	0.011	0.011	0.000	0.000	0.000	0.000
153	A	167	PRO	0	0.051	-0.005	13.574	0.000	0.000	0.000	0.000	0.000	0.000
154	A	168	ALA	0	-0.048	-0.031	15.907	0.006	0.006	0.000	0.000	0.000	0.000
155	A	169	ASP	-1	-0.811	-0.902	17.625	0.018	0.018	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.070	-0.047	19.940	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	171	ARG	1	0.935	0.978	16.274	-0.206	-0.206	0.000	0.000	0.000	0.000
158	A	172	THR	0	-0.040	-0.017	22.165	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	173	ASP	-1	-0.861	-0.923	23.816	0.124	0.124	0.000	0.000	0.000	0.000
160	A	174	LEU	0	0.013	-0.014	24.945	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	175	SER	0	0.004	0.011	24.392	0.000	0.000	0.000	0.000	0.000	0.000
162	A	176	GLY	0	-0.019	0.001	27.117	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	177	ALA	0	0.016	0.006	30.291	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	178	GLU	-1	-0.860	-0.940	30.255	0.093	0.093	0.000	0.000	0.000	0.000
165	A	179	GLU	-1	-0.870	-0.921	33.011	0.050	0.050	0.000	0.000	0.000	0.000
166	A	180	LEU	0	-0.038	-0.015	33.830	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	181	MET	0	-0.042	-0.023	30.924	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	182	ALA	0	-0.026	-0.001	34.320	0.002	0.002	0.000	0.000	0.000	0.000
169	A	183	ALA	0	0.003	0.004	36.881	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	184	ALA	0	0.010	0.011	35.903	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	185	GLU	-1	-0.890	-0.951	36.840	0.068	0.068	0.000	0.000	0.000	0.000
172	A	186	SER	0	0.015	-0.002	39.313	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	187	GLU	-1	-0.780	-0.871	40.819	0.039	0.039	0.000	0.000	0.000	0.000
174	A	188	ALA	0	0.028	0.025	39.722	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	189	THR	0	-0.067	-0.039	41.864	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	190	ARG	1	0.802	0.864	44.803	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	191	LEU	0	0.019	0.013	42.794	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	192	ASN	0	-0.036	-0.007	42.419	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	193	ALA	0	-0.045	-0.019	46.594	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	194	ILE	0	0.007	0.026	49.219	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	195	LYS	1	0.978	0.971	50.338	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	196	GLY	0	-0.061	-0.036	50.985	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.844	-0.929	47.444	0.026	0.026	0.000	0.000	0.000	0.000
184	A	198	ALA	0	0.044	0.023	44.222	0.000	0.000	0.000	0.000	0.000	0.000
185	A	199	SER	0	-0.037	-0.025	44.642	0.000	0.000	0.000	0.000	0.000	0.000
186	A	200	ARG	1	0.938	0.964	46.609	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	201	LEU	0	0.054	0.028	42.305	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	202	ALA	0	0.031	0.011	41.907	0.000	0.000	0.000	0.000	0.000	0.000
189	A	203	VAL	0	-0.071	-0.033	42.789	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	204	LEU	0	0.003	0.008	42.961	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	205	ALA	0	-0.054	-0.014	38.945	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	GLY	0	-0.007	0.018	39.585	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	207	ALA	0	-0.030	-0.007	41.353	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	208	LYS	1	0.956	0.966	43.060	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	209	THR	0	0.057	0.027	46.239	0.002	0.002	0.000	0.000	0.000	0.000
196	A	210	GLY	0	0.055	0.031	47.905	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	ARG	1	0.815	0.900	48.222	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	212	TRP	0	0.013	-0.002	40.319	0.002	0.002	0.000	0.000	0.000	0.000
199	A	213	LYS	1	0.871	0.937	42.791	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	214	ILE	0	0.041	0.014	38.982	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.095	-0.051	36.424	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	SER	0	0.065	0.028	32.643	0.005	0.005	0.000	0.000	0.000	0.000
203	A	217	ILE	0	-0.022	0.010	35.544	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	218	ASP	-1	-0.761	-0.853	30.487	0.072	0.072	0.000	0.000	0.000	0.000
205	A	219	PRO	0	0.067	0.014	29.877	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	220	ASP	-1	-0.794	-0.871	28.377	0.055	0.055	0.000	0.000	0.000	0.000
207	A	221	GLY	0	-0.014	-0.018	31.958	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	222	ILE	0	-0.035	0.001	34.628	0.004	0.004	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.773	-0.842	32.288	0.058	0.058	0.000	0.000	0.000	0.000
210	A	224	LEU	0	-0.026	-0.038	35.758	0.000	0.000	0.000	0.000	0.000	0.000
211	A	225	ALA	0	0.020	0.009	38.185	0.000	0.000	0.000	0.000	0.000	0.000
212	A	226	SER	0	0.011	0.018	40.064	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	227	ALA	0	0.003	-0.004	41.925	0.002	0.002	0.000	0.000	0.000	0.000
214	A	228	SER	0	-0.026	-0.015	42.655	0.001	0.001	0.000	0.000	0.000	0.000
215	A	229	ASP	-1	-0.883	-0.935	39.598	0.026	0.026	0.000	0.000	0.000	0.000
216	A	230	LEU	0	-0.036	-0.013	34.261	0.003	0.003	0.000	0.000	0.000	0.000
217	A	231	ALA	0	0.003	0.001	37.618	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	232	ARG	1	0.808	0.866	31.015	-0.052	-0.052	0.000	0.000	0.000	0.000
219	A	233	LEU	0	-0.028	-0.003	35.834	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	234	TRP	0	-0.049	-0.028	28.836	0.004	0.004	0.000	0.000	0.000	0.000
221	A	235	PHE	0	-0.033	-0.008	35.031	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	236	ALA	0	-0.042	-0.028	35.715	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	237	GLU	-1	-0.946	-0.968	35.105	0.024	0.024	0.000	0.000	0.000	0.000
224	A	238	ARG	1	0.800	0.904	28.105	-0.071	-0.071	0.000	0.000	0.000	0.000
225	A	239	VAL	0	-0.050	-0.025	33.529	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	240	GLU	-1	-0.833	-0.934	31.331	0.065	0.065	0.000	0.000	0.000	0.000
227	A	241	THR	0	0.026	0.000	34.956	0.002	0.002	0.000	0.000	0.000	0.000
228	A	242	LEU	0	0.055	0.030	38.321	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	243	LYS	1	0.953	0.974	41.210	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	244	GLN	0	0.078	0.026	37.279	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	245	PHE	0	0.072	0.039	38.951	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	246	GLU	-1	-0.891	-0.953	40.684	0.030	0.030	0.000	0.000	0.000	0.000
233	A	247	LYS	1	0.746	0.882	43.378	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	248	ALA	0	0.086	0.044	40.368	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	249	LEU	0	0.011	-0.001	42.312	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	250	ALA	0	-0.040	-0.010	44.060	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	251	GLN	0	0.056	0.010	41.770	0.000	0.000	0.000	0.000	0.000	0.000
238	A	252	LEU	0	-0.016	0.001	40.747	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	253	LEU	0	-0.048	-0.013	45.269	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	254	LYS	1	0.803	0.916	48.212	-0.022	-0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:VAL)