FMO DATABASE

FMODB ID: V51Y1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2818210.144091
FMO2-HF: Nuclear repulsion	2729175.068807
FMO2-HF: Total energy	-89035.075284
FMO2-MP2: Total energy	-89300.816256

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.
-1.173	0.34	-0.018	-0.664	-0.83	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 : 0.017 / q_NPA : -0.013

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	0.018	0.016	3.858	-1.632	-0.119	-0.018	-0.664	-0.830	0.001
4	A	7	PRO	0	-0.002	0.003	6.596	0.442	0.442	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.011	0.003	9.224	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.049	-0.009	11.709	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.006	-0.003	13.129	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.007	0.004	13.012	0.047	0.047	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.985	0.999	16.161	0.124	0.124	0.000	0.000	0.000	0.000
10	A	24	PHE	0	0.030	0.016	26.864	0.000	0.000	0.000	0.000	0.000	0.000
11	A	25	GLU	-1	-0.794	-0.892	26.426	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	26	ALA	0	0.013	0.006	24.371	0.005	0.005	0.000	0.000	0.000	0.000
13	A	27	VAL	0	0.059	0.023	22.394	0.006	0.006	0.000	0.000	0.000	0.000
14	A	28	ARG	1	0.916	0.955	24.947	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	29	VAL	0	-0.027	-0.033	28.509	0.004	0.004	0.000	0.000	0.000	0.000
16	A	30	ALA	0	-0.005	0.000	24.161	0.004	0.004	0.000	0.000	0.000	0.000
17	A	31	ARG	1	0.828	0.905	24.843	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	32	ASP	-1	-0.788	-0.877	27.077	0.029	0.029	0.000	0.000	0.000	0.000
19	A	33	VAL	0	-0.042	-0.002	28.146	0.003	0.003	0.000	0.000	0.000	0.000
20	A	34	LEU	0	-0.027	0.004	24.023	0.002	0.002	0.000	0.000	0.000	0.000
21	A	35	HIS	1	0.866	0.906	27.447	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	36	THR	0	-0.046	-0.028	30.523	0.000	0.000	0.000	0.000	0.000	0.000
23	A	37	SER	0	-0.021	-0.021	30.261	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	38	ARG	1	0.793	0.882	31.842	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	39	THR	0	-0.037	-0.023	32.936	0.005	0.005	0.000	0.000	0.000	0.000
26	A	40	ALA	0	0.020	0.012	27.684	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	41	ALA	0	-0.007	0.010	27.865	0.000	0.000	0.000	0.000	0.000	0.000
28	A	42	LEU	0	0.001	-0.003	24.322	0.004	0.004	0.000	0.000	0.000	0.000
29	A	43	ALA	0	-0.018	-0.009	23.231	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	44	THR	0	0.032	0.016	22.475	0.014	0.014	0.000	0.000	0.000	0.000
31	A	45	LEU	0	0.040	0.013	17.484	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	46	ASP	-1	-0.794	-0.883	21.984	0.055	0.055	0.000	0.000	0.000	0.000
33	A	47	PRO	0	-0.038	-0.019	22.189	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.035	-0.004	22.811	0.000	0.000	0.000	0.000	0.000	0.000
35	A	49	SER	0	-0.055	-0.053	24.314	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	50	GLY	0	0.017	0.016	21.360	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	51	TYR	0	-0.022	-0.010	21.524	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	52	PRO	0	-0.007	0.001	22.716	0.012	0.012	0.000	0.000	0.000	0.000
39	A	53	TYR	0	-0.010	-0.015	23.986	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	54	THR	0	0.014	-0.001	26.346	0.006	0.006	0.000	0.000	0.000	0.000
41	A	55	THR	0	-0.040	-0.022	28.556	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	56	ALA	0	0.008	0.006	30.301	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	57	THR	0	-0.003	0.001	28.969	0.000	0.000	0.000	0.000	0.000	0.000
44	A	58	ASN	0	-0.008	0.001	32.120	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	59	ILE	0	0.044	0.033	27.119	0.007	0.007	0.000	0.000	0.000	0.000
46	A	60	GLY	0	-0.008	0.008	29.841	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	61	ILE	0	-0.013	-0.012	27.389	0.004	0.004	0.000	0.000	0.000	0.000
48	A	62	GLU	-1	-0.824	-0.879	25.913	0.139	0.139	0.000	0.000	0.000	0.000
49	A	63	PRO	0	0.026	0.005	28.114	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.775	-0.876	22.952	0.145	0.145	0.000	0.000	0.000	0.000
51	A	65	GLY	0	-0.042	-0.020	24.294	0.002	0.002	0.000	0.000	0.000	0.000
52	A	66	THR	0	-0.022	-0.023	22.137	0.000	0.000	0.000	0.000	0.000	0.000
53	A	67	PRO	0	-0.008	-0.005	22.456	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	68	PHE	0	-0.021	-0.001	24.342	0.014	0.014	0.000	0.000	0.000	0.000
55	A	69	PHE	0	-0.020	-0.014	23.852	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	70	PHE	0	0.036	0.015	28.859	0.008	0.008	0.000	0.000	0.000	0.000
57	A	71	ALA	0	-0.027	-0.011	29.832	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	72	ALA	0	0.048	0.019	31.717	0.003	0.003	0.000	0.000	0.000	0.000
59	A	73	GLY	0	0.031	0.022	31.955	0.001	0.001	0.000	0.000	0.000	0.000
60	A	74	LEU	0	-0.040	-0.020	32.409	0.001	0.001	0.000	0.000	0.000	0.000
61	A	75	THR	0	-0.032	-0.022	32.031	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	76	LEU	0	0.048	0.018	30.158	0.006	0.006	0.000	0.000	0.000	0.000
63	A	77	HIS	0	0.057	0.022	27.543	0.002	0.002	0.000	0.000	0.000	0.000
64	A	78	ALA	0	0.014	0.015	26.569	0.011	0.011	0.000	0.000	0.000	0.000
65	A	79	ARG	1	0.893	0.932	26.718	-0.057	-0.057	0.000	0.000	0.000	0.000
66	A	80	ASN	0	0.015	0.016	24.108	0.006	0.006	0.000	0.000	0.000	0.000
67	A	81	MET	0	-0.022	-0.001	22.269	0.011	0.011	0.000	0.000	0.000	0.000
68	A	82	GLU	-1	-0.842	-0.880	22.060	0.165	0.165	0.000	0.000	0.000	0.000
69	A	83	THR	0	-0.072	-0.041	22.128	0.008	0.008	0.000	0.000	0.000	0.000
70	A	84	ASP	-1	-0.784	-0.881	16.912	0.208	0.208	0.000	0.000	0.000	0.000
71	A	85	ALA	0	0.017	0.020	17.219	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	86	ARG	1	0.811	0.892	13.139	-0.133	-0.133	0.000	0.000	0.000	0.000
73	A	87	ILE	0	-0.009	-0.005	17.240	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	88	SER	0	0.003	-0.002	18.662	0.001	0.001	0.000	0.000	0.000	0.000
75	A	89	VAL	0	-0.003	-0.003	20.952	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	90	THR	0	-0.044	-0.019	23.305	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	91	LEU	0	0.025	0.016	25.397	0.002	0.002	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.067	0.019	28.164	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	93	PRO	0	0.031	0.037	31.201	0.004	0.004	0.000	0.000	0.000	0.000
80	A	94	PHE	0	0.006	-0.026	30.774	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	95	GLY	0	-0.042	-0.013	36.030	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	96	LYS	1	0.805	0.889	38.105	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	97	GLY	0	0.052	0.040	39.631	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	98	ASP	-1	-0.857	-0.925	38.345	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	99	ALA	0	0.043	0.020	33.474	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	100	LEU	0	-0.038	-0.031	32.907	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	101	THR	0	-0.057	-0.036	34.761	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.033	0.009	33.350	0.001	0.001	0.000	0.000	0.000	0.000
89	A	103	PRO	0	-0.002	0.001	30.064	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	104	ARG	1	0.881	0.924	27.549	0.019	0.019	0.000	0.000	0.000	0.000
91	A	105	LEU	0	-0.005	-0.006	22.739	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	106	THR	0	-0.037	-0.020	20.677	0.003	0.003	0.000	0.000	0.000	0.000
93	A	107	LEU	0	-0.022	-0.007	19.310	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	108	VAL	0	0.038	0.011	15.218	0.001	0.001	0.000	0.000	0.000	0.000
95	A	109	GLY	0	0.048	0.019	14.778	0.018	0.018	0.000	0.000	0.000	0.000
96	A	110	ARG	1	0.865	0.937	10.997	-0.561	-0.561	0.000	0.000	0.000	0.000
97	A	111	ALA	0	0.019	0.017	17.131	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	112	ASP	-1	-0.795	-0.857	18.123	0.384	0.384	0.000	0.000	0.000	0.000
99	A	113	ARG	1	0.800	0.866	21.104	-0.173	-0.173	0.000	0.000	0.000	0.000
100	A	114	ILE	0	-0.031	-0.011	24.444	0.012	0.012	0.000	0.000	0.000	0.000
101	A	115	GLY	0	0.041	0.024	26.534	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	116	PRO	0	0.019	-0.017	28.042	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	117	ASP	-1	-0.879	-0.937	31.153	0.120	0.120	0.000	0.000	0.000	0.000
104	A	118	GLU	-1	-0.814	-0.875	26.806	0.161	0.161	0.000	0.000	0.000	0.000
105	A	119	VAL	0	-0.029	-0.015	31.295	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	120	PRO	0	0.017	0.008	33.148	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	121	LEU	0	0.031	0.017	31.797	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	122	ALA	0	0.028	0.014	30.878	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	123	ILE	0	0.019	-0.003	32.807	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	124	ALA	0	0.008	0.009	36.091	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	125	ARG	1	0.934	0.955	29.372	-0.109	-0.109	0.000	0.000	0.000	0.000
112	A	126	TYR	0	-0.022	-0.015	32.111	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	127	ILE	0	-0.024	-0.017	35.368	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	128	ALA	0	-0.046	-0.012	37.821	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.892	0.964	31.948	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	130	TYR	0	-0.041	-0.033	33.372	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	131	PRO	0	0.033	0.013	39.361	0.001	0.001	0.000	0.000	0.000	0.000
118	A	132	LYS	1	0.982	0.966	42.336	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	133	ALA	0	0.044	0.024	38.361	0.000	0.000	0.000	0.000	0.000	0.000
120	A	134	LYS	1	0.895	0.952	40.397	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	135	LEU	0	-0.018	0.011	43.116	0.000	0.000	0.000	0.000	0.000	0.000
122	A	136	TYR	0	0.024	-0.010	37.082	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	137	LEU	0	0.012	0.009	35.597	0.002	0.002	0.000	0.000	0.000	0.000
124	A	138	SER	0	-0.056	-0.019	39.154	0.004	0.004	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.040	-0.008	40.581	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	140	PRO	0	0.011	-0.018	39.611	0.004	0.004	0.000	0.000	0.000	0.000
127	A	141	ASP	-1	-0.797	-0.876	33.692	0.088	0.088	0.000	0.000	0.000	0.000
128	A	142	THR	0	-0.014	0.022	34.422	0.005	0.005	0.000	0.000	0.000	0.000
129	A	143	ARG	1	0.812	0.903	28.841	-0.097	-0.097	0.000	0.000	0.000	0.000
130	A	144	LEU	0	0.006	-0.004	29.557	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	145	TYR	0	-0.011	-0.020	24.030	0.006	0.006	0.000	0.000	0.000	0.000
132	A	146	ARG	1	0.818	0.845	22.033	-0.193	-0.193	0.000	0.000	0.000	0.000
133	A	147	LEU	0	-0.049	-0.024	18.885	0.016	0.016	0.000	0.000	0.000	0.000
134	A	148	ARG	1	0.840	0.900	13.039	-0.528	-0.528	0.000	0.000	0.000	0.000
135	A	149	THR	0	-0.016	-0.027	16.220	0.014	0.014	0.000	0.000	0.000	0.000
136	A	150	GLU	-1	-0.858	-0.941	11.423	0.616	0.616	0.000	0.000	0.000	0.000
137	A	151	GLY	0	0.011	0.000	12.244	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	152	VAL	0	-0.014	0.001	14.572	0.017	0.017	0.000	0.000	0.000	0.000
139	A	153	GLN	0	-0.033	-0.018	18.025	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	154	ILE	0	0.014	0.023	20.610	0.012	0.012	0.000	0.000	0.000	0.000
141	A	155	ASN	0	-0.017	-0.020	24.122	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	156	GLY	0	0.085	0.061	26.984	0.007	0.007	0.000	0.000	0.000	0.000
143	A	157	GLY	0	-0.001	-0.009	29.532	0.004	0.004	0.000	0.000	0.000	0.000
144	A	158	PRO	0	-0.017	-0.017	31.224	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	159	ALA	0	0.018	0.011	33.602	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	160	ARG	1	0.865	0.933	28.359	0.033	0.033	0.000	0.000	0.000	0.000
147	A	161	ASN	0	-0.001	0.004	24.489	0.006	0.006	0.000	0.000	0.000	0.000
148	A	162	ALA	0	0.022	0.009	23.111	0.006	0.006	0.000	0.000	0.000	0.000
149	A	163	SER	0	-0.029	-0.014	22.692	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	164	ASN	0	-0.043	-0.030	16.373	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	165	ILE	0	0.010	0.027	18.689	0.000	0.000	0.000	0.000	0.000	0.000
152	A	166	THR	0	0.014	-0.003	14.116	0.010	0.010	0.000	0.000	0.000	0.000
153	A	167	PRO	0	0.018	-0.013	13.528	0.003	0.003	0.000	0.000	0.000	0.000
154	A	168	ALA	0	-0.050	-0.027	15.944	0.008	0.008	0.000	0.000	0.000	0.000
155	A	169	ASP	-1	-0.776	-0.878	17.606	0.007	0.007	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.057	-0.039	19.917	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	171	ARG	1	0.933	0.975	16.281	-0.192	-0.192	0.000	0.000	0.000	0.000
158	A	172	THR	0	-0.047	-0.024	22.143	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	173	ASP	-1	-0.832	-0.893	23.730	0.119	0.119	0.000	0.000	0.000	0.000
160	A	174	LEU	0	0.006	-0.014	24.929	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	175	SER	0	-0.018	-0.018	24.389	0.001	0.001	0.000	0.000	0.000	0.000
162	A	176	GLY	0	-0.020	0.002	27.105	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	177	ALA	0	0.014	0.004	30.274	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	178	GLU	-1	-0.852	-0.937	30.309	0.090	0.090	0.000	0.000	0.000	0.000
165	A	179	GLU	-1	-0.841	-0.913	32.996	0.047	0.047	0.000	0.000	0.000	0.000
166	A	180	LEU	0	-0.024	-0.008	33.847	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	181	MET	0	-0.034	-0.021	30.876	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	182	ALA	0	-0.030	-0.006	34.309	0.001	0.001	0.000	0.000	0.000	0.000
169	A	183	ALA	0	0.000	0.004	36.862	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	184	ALA	0	0.016	0.015	35.848	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	185	GLU	-1	-0.886	-0.951	36.734	0.065	0.065	0.000	0.000	0.000	0.000
172	A	186	SER	0	-0.001	-0.004	39.288	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	187	GLU	-1	-0.754	-0.852	40.760	0.036	0.036	0.000	0.000	0.000	0.000
174	A	188	ALA	0	0.036	0.024	39.703	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	189	THR	0	-0.074	-0.040	41.838	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	190	ARG	1	0.783	0.854	44.776	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	191	LEU	0	0.022	0.007	42.711	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	192	ASN	0	-0.032	-0.011	42.405	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	193	ALA	0	-0.026	-0.008	46.567	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	194	ILE	0	-0.005	0.021	49.035	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	195	LYS	1	0.982	0.975	50.312	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	196	GLY	0	-0.050	-0.031	50.972	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.763	-0.861	47.085	0.023	0.023	0.000	0.000	0.000	0.000
184	A	198	ALA	0	0.047	0.030	44.205	0.000	0.000	0.000	0.000	0.000	0.000
185	A	199	SER	0	-0.023	-0.022	44.616	0.000	0.000	0.000	0.000	0.000	0.000
186	A	200	ARG	1	0.856	0.895	46.583	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	201	LEU	0	0.052	0.030	42.346	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	202	ALA	0	0.027	0.012	41.878	0.000	0.000	0.000	0.000	0.000	0.000
189	A	203	VAL	0	-0.075	-0.036	42.763	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	204	LEU	0	0.014	0.012	42.954	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	205	ALA	0	-0.057	-0.014	38.888	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	GLY	0	-0.005	0.016	39.561	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	207	ALA	0	-0.048	-0.018	41.270	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	208	LYS	1	0.915	0.947	43.033	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	209	THR	0	0.059	0.022	46.210	0.002	0.002	0.000	0.000	0.000	0.000
196	A	210	GLY	0	0.051	0.030	47.874	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	ARG	1	0.826	0.907	48.201	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	212	TRP	0	-0.008	-0.011	40.119	0.002	0.002	0.000	0.000	0.000	0.000
199	A	213	LYS	1	0.849	0.925	42.926	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	214	ILE	0	0.036	0.017	39.050	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.044	-0.032	35.930	0.000	0.000	0.000	0.000	0.000	0.000
202	A	216	SER	0	0.053	0.019	32.942	0.006	0.006	0.000	0.000	0.000	0.000
203	A	217	ILE	0	-0.042	0.004	35.560	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	218	ASP	-1	-0.762	-0.854	30.505	0.067	0.067	0.000	0.000	0.000	0.000
205	A	219	PRO	0	0.067	0.020	29.776	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	220	ASP	-1	-0.777	-0.877	28.364	0.050	0.050	0.000	0.000	0.000	0.000
207	A	221	GLY	0	-0.003	-0.008	31.940	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	222	ILE	0	-0.038	-0.002	34.605	0.004	0.004	0.000	0.000	0.000	0.000
209	A	223	ASP	-1	-0.801	-0.857	32.439	0.054	0.054	0.000	0.000	0.000	0.000
210	A	224	LEU	0	-0.022	-0.034	35.732	0.000	0.000	0.000	0.000	0.000	0.000
211	A	225	ALA	0	0.038	0.015	38.155	0.000	0.000	0.000	0.000	0.000	0.000
212	A	226	SER	0	0.013	0.015	40.034	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	227	ALA	0	-0.006	-0.011	41.892	0.002	0.002	0.000	0.000	0.000	0.000
214	A	228	SER	0	0.007	0.000	42.621	0.001	0.001	0.000	0.000	0.000	0.000
215	A	229	ASP	-1	-0.875	-0.932	39.899	0.021	0.021	0.000	0.000	0.000	0.000
216	A	230	LEU	0	-0.012	0.013	34.316	0.003	0.003	0.000	0.000	0.000	0.000
217	A	231	ALA	0	-0.010	-0.008	37.591	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	232	ARG	1	0.803	0.871	31.259	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	233	LEU	0	-0.023	0.001	35.809	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	234	TRP	0	-0.065	-0.050	28.730	0.004	0.004	0.000	0.000	0.000	0.000
221	A	235	PHE	0	-0.024	-0.013	35.211	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	236	ALA	0	-0.026	-0.017	35.699	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	237	GLU	-1	-0.951	-0.971	35.100	0.022	0.022	0.000	0.000	0.000	0.000
224	A	238	ARG	1	0.777	0.884	28.088	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	239	VAL	0	-0.056	-0.027	33.516	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	240	GLU	-1	-0.829	-0.917	31.049	0.061	0.061	0.000	0.000	0.000	0.000
227	A	241	THR	0	0.007	-0.008	34.943	0.002	0.002	0.000	0.000	0.000	0.000
228	A	242	LEU	0	0.015	0.003	38.308	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	243	LYS	1	0.861	0.907	41.194	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	244	GLN	0	0.113	0.053	36.743	0.000	0.000	0.000	0.000	0.000	0.000
231	A	245	PHE	0	0.050	0.021	39.035	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	246	GLU	-1	-0.770	-0.861	40.668	0.028	0.028	0.000	0.000	0.000	0.000
233	A	247	LYS	1	0.745	0.870	43.347	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	248	ALA	0	0.093	0.044	40.336	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	249	LEU	0	-0.006	-0.004	42.251	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	250	ALA	0	-0.030	-0.009	44.041	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	251	GLN	0	0.035	0.016	42.678	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	252	LEU	0	-0.004	0.007	40.614	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	253	LEU	0	-0.054	-0.010	45.251	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	254	LYS	1	0.787	0.891	48.192	-0.019	-0.019	0.000	0.000	0.000	0.000

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