FMO DATABASE

FMODB ID: RYY18

Calculation Name: 3IC6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IC6

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F8U0

Base Structure: X-ray

Registration Date: 2023-09-27

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2436787.596262
FMO2-HF: Nuclear repulsion	2352409.231092
FMO2-HF: Total energy	-84378.36517
FMO2-MP2: Total energy	-84619.821722

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:LEU)

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

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.
-3.283	-0.95	-0.004	-1.136	-1.192	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / 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	0.043	0.033	3.798	-1.473	0.860	-0.004	-1.136	-1.192	0.004
4	A	7	ALA	0	-0.026	-0.022	5.931	0.360	0.360	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.004	-0.005	8.737	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	9	PRO	0	0.026	0.020	12.071	0.065	0.065	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.870	-0.935	13.692	-0.348	-0.348	0.000	0.000	0.000	0.000
8	A	11	TYR	0	0.032	0.010	14.543	0.038	0.038	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.004	-0.008	15.870	0.029	0.029	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.010	-0.005	19.344	0.023	0.023	0.000	0.000	0.000	0.000
11	A	14	ASN	0	-0.102	-0.040	21.672	0.044	0.044	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.013	0.008	20.911	0.014	0.014	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.768	0.853	24.764	0.145	0.145	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.029	-0.018	25.422	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.016	-0.003	29.070	0.008	0.008	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.019	-0.006	32.129	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	THR	0	0.021	0.010	35.111	0.007	0.007	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.718	0.808	38.710	0.096	0.096	0.000	0.000	0.000	0.000
19	A	22	THR	0	0.005	0.010	37.347	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	SER	0	0.038	0.006	40.139	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	HIS	0	0.017	0.007	39.217	0.003	0.003	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.075	0.037	38.614	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.043	0.034	36.508	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.054	-0.042	34.496	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.014	0.021	33.269	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.059	0.030	32.146	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.066	-0.059	30.295	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.006	0.002	28.764	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.059	0.037	27.449	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.958	0.979	25.745	0.167	0.167	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.051	-0.009	24.222	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	35	MET	0	0.012	-0.005	22.994	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.839	0.915	21.064	0.186	0.186	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.126	-0.075	19.730	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	38	MET	0	-0.047	-0.005	18.136	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.010	0.008	17.174	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.009	0.005	18.070	0.024	0.024	0.000	0.000	0.000	0.000
38	A	41	HIS	0	-0.018	-0.030	19.942	0.035	0.035	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.885	0.947	23.668	0.194	0.194	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.011	0.015	26.600	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.020	0.011	29.555	0.005	0.005	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.032	-0.020	33.064	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.042	0.024	36.307	0.005	0.005	0.000	0.000	0.000	0.000
44	A	47	THR	0	-0.029	-0.026	39.404	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.019	0.002	40.076	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	ASN	0	-0.055	-0.038	42.058	0.005	0.005	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.033	-0.011	40.048	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	MET	0	-0.010	-0.004	43.025	0.004	0.004	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.024	0.009	45.591	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.050	-0.063	42.780	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.028	-0.007	44.732	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	MET	0	-0.066	-0.022	38.581	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.041	-0.037	42.452	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.889	-0.939	45.242	-0.057	-0.057	0.000	0.000	0.000	0.000
55	A	58	ASN	0	-0.123	-0.062	48.136	0.003	0.003	0.000	0.000	0.000	0.000
56	A	59	PRO	0	0.016	0.019	45.642	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.010	0.008	42.771	0.003	0.003	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.001	-0.014	45.887	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	PHE	0	0.004	0.003	42.378	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.010	-0.007	46.245	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	PRO	0	-0.016	-0.013	46.318	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.920	-0.952	46.951	-0.059	-0.059	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.885	-0.923	47.512	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.010	0.012	41.168	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	68	GLN	0	-0.064	-0.038	42.808	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	69	SER	0	-0.020	-0.025	43.495	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	PHE	0	-0.069	-0.036	39.778	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.007	0.013	40.452	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.001	-0.008	35.591	0.000	0.000	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.010	-0.004	39.495	0.003	0.003	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.863	-0.933	37.962	-0.091	-0.091	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.813	-0.870	37.465	-0.096	-0.096	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.044	-0.039	35.361	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.048	0.010	33.181	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.002	0.006	32.678	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.036	-0.017	32.477	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.001	0.013	29.572	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	81	SER	0	-0.058	-0.031	28.006	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	82	GLY	0	-0.026	-0.011	25.142	0.005	0.005	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.015	-0.012	24.739	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.026	0.010	26.272	0.002	0.002	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.809	-0.892	24.763	-0.181	-0.181	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.030	0.007	24.738	0.003	0.003	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.048	-0.019	27.715	0.004	0.004	0.000	0.000	0.000	0.000
85	A	88	HIS	0	-0.029	-0.010	31.036	0.008	0.008	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.095	-0.046	27.654	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.008	0.015	30.536	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.801	-0.882	30.706	-0.138	-0.138	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.006	-0.003	34.169	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.004	-0.001	36.946	0.003	0.003	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.040	0.026	39.681	0.000	0.000	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.073	-0.065	42.284	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.017	-0.006	36.566	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.790	-0.890	38.461	-0.094	-0.094	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.790	-0.870	39.108	-0.089	-0.089	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.035	-0.013	35.600	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.003	0.003	33.836	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.030	0.048	35.255	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.774	-0.868	31.918	-0.137	-0.137	0.000	0.000	0.000	0.000
100	A	103	THR	0	-0.085	-0.061	30.818	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	104	THR	0	0.026	-0.017	29.496	0.006	0.006	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.043	-0.010	27.620	0.004	0.004	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.053	0.029	30.450	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	107	CYS	0	-0.030	-0.004	29.898	0.005	0.005	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.052	0.017	32.508	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.026	0.002	31.553	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.055	-0.039	34.635	0.008	0.008	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.077	0.053	36.383	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.888	0.944	38.814	0.108	0.108	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.867	0.927	41.598	0.104	0.104	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.901	0.950	44.357	0.080	0.080	0.000	0.000	0.000	0.000
112	A	115	GLH	0	0.063	0.046	39.174	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.038	-0.048	43.756	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	THR	0	0.004	0.006	44.572	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	ALA	0	0.086	0.053	40.258	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	PRO	0	-0.005	-0.003	36.931	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.006	-0.005	35.732	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	GLN	0	0.010	0.011	29.987	0.009	0.009	0.000	0.000	0.000	0.000
119	A	122	THR	0	-0.030	-0.051	28.243	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.037	-0.009	25.706	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.823	0.886	21.917	0.315	0.315	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.848	-0.898	24.322	-0.215	-0.215	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.020	-0.021	26.243	0.014	0.014	0.000	0.000	0.000	0.000
124	A	127	VAL	0	0.001	0.007	20.834	0.005	0.005	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.032	0.024	21.237	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.812	-0.866	22.318	-0.181	-0.181	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.005	-0.010	24.063	0.005	0.005	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.024	0.008	17.483	0.007	0.007	0.000	0.000	0.000	0.000
129	A	132	GLN	0	-0.004	-0.007	20.542	0.019	0.019	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.019	-0.010	21.988	0.011	0.011	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.016	0.015	21.390	0.010	0.010	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.031	-0.035	17.576	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.824	0.899	20.427	0.198	0.198	0.000	0.000	0.000	0.000
134	A	137	GLY	0	-0.004	0.011	23.335	0.019	0.019	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.807	-0.856	24.568	-0.157	-0.157	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.864	0.936	25.816	0.160	0.160	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.007	0.001	25.154	0.008	0.008	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.033	0.012	27.972	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.021	-0.001	25.889	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.015	0.010	30.011	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.018	-0.003	28.853	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	GLY	0	0.037	0.005	34.956	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.014	0.010	38.380	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.732	-0.864	38.743	-0.112	-0.112	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.072	-0.019	40.766	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.008	-0.017	44.038	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.006	0.036	40.496	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	LEU	0	0.034	0.025	36.793	0.004	0.004	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.051	-0.041	41.201	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.006	-0.021	43.188	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.860	-0.932	44.590	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.694	-0.808	40.487	-0.102	-0.102	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.027	-0.019	39.728	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.872	0.933	40.169	0.076	0.076	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.014	0.028	40.555	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	CYS	0	-0.058	-0.003	35.997	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	160	ASN	0	0.000	-0.015	33.856	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.794	0.866	31.063	0.155	0.155	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.024	-0.008	34.263	0.004	0.004	0.000	0.000	0.000	0.000
160	A	163	MET	0	0.021	0.025	27.560	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.043	-0.049	32.451	0.010	0.010	0.000	0.000	0.000	0.000
162	A	165	ILE	0	0.022	0.006	29.684	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	166	ASN	0	0.006	0.000	31.889	0.015	0.015	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.015	-0.007	31.958	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.054	-0.027	34.070	0.006	0.006	0.000	0.000	0.000	0.000
166	A	169	PRO	0	-0.004	0.007	36.954	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.912	-0.953	40.205	-0.086	-0.086	0.000	0.000	0.000	0.000
168	A	171	TYR	0	-0.056	-0.036	38.698	0.002	0.002	0.000	0.000	0.000	0.000
169	A	172	PHE	0	0.020	0.019	33.850	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.031	-0.019	36.990	0.005	0.005	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.007	0.005	31.150	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	175	ASN	0	0.022	0.015	34.240	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	176	LEU	0	0.058	0.026	33.917	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.063	0.036	31.493	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	178	GLN	0	-0.010	-0.009	29.783	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.011	0.007	29.118	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	180	VAL	0	0.040	0.016	27.652	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	181	GLN	0	0.043	0.022	23.655	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.047	-0.020	24.465	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.015	0.003	24.454	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	184	CYS	0	-0.033	-0.016	22.870	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	185	TYR	0	-0.009	-0.013	18.134	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	186	GLU	-1	-0.784	-0.837	19.498	-0.398	-0.398	0.000	0.000	0.000	0.000
184	A	187	ILE	0	0.010	0.006	19.456	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	188	PHE	0	0.018	0.010	12.705	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	189	SER	0	-0.116	-0.062	15.285	-0.088	-0.088	0.000	0.000	0.000	0.000
187	A	190	GLN	0	0.027	0.007	15.977	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	THR	0	-0.043	-0.033	13.024	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.951	-0.968	10.522	-0.954	-0.954	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.041	-0.024	11.542	0.041	0.041	0.000	0.000	0.000	0.000
191	A	194	PRO	0	-0.056	-0.023	13.271	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	MET	0	-0.003	-0.004	14.214	0.070	0.070	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.045	-0.023	16.467	0.008	0.008	0.000	0.000	0.000	0.000
194	A	197	HIS	0	0.009	0.015	14.788	0.030	0.030	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.015	-0.021	19.392	0.019	0.019	0.000	0.000	0.000	0.000
196	A	199	GLN	0	-0.065	-0.029	23.058	0.003	0.003	0.000	0.000	0.000	0.000
197	A	200	GLN	0	0.029	0.023	23.798	0.006	0.006	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.940	-0.966	28.390	-0.085	-0.085	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.899	-0.961	30.800	-0.115	-0.115	0.000	0.000	0.000	0.000
200	A	203	HIS	0	-0.094	-0.052	29.938	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.010	0.011	31.464	0.005	0.005	0.000	0.000	0.000	0.000
202	A	205	ALA	0	0.005	0.005	33.360	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.008	-0.015	33.613	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	207	HIS	0	-0.044	-0.028	35.666	0.005	0.005	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.952	-0.972	37.754	-0.082	-0.082	0.000	0.000	0.000	0.000
206	A	209	GLN	0	0.035	0.020	37.221	0.002	0.002	0.000	0.000	0.000	0.000
207	A	210	ILE	0	-0.018	-0.006	37.023	0.005	0.005	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.850	0.909	41.140	0.087	0.087	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.016	0.013	43.477	0.004	0.004	0.000	0.000	0.000	0.000
210	A	213	MET	0	0.003	-0.004	40.601	0.004	0.004	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.073	-0.031	43.498	0.003	0.003	0.000	0.000	0.000	0.000
212	A	215	ALA	0	-0.057	-0.021	46.960	0.003	0.003	0.000	0.000	0.000	0.000
213	A	216	HIS	0	-0.071	-0.026	49.039	0.004	0.004	0.000	0.000	0.000	0.000
214	A	217	MET	0	-0.072	-0.033	48.417	0.003	0.003	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.885	-0.940	45.892	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.020	-0.022	46.860	0.004	0.004	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.033	-0.005	47.325	-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:4:LEU)