FMO DATABASE

FMODB ID: K22R3

Calculation Name: 3I82-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I82

Chain ID: A

ChEMBL ID:

UniProt ID: P76541

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	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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2236583.339166
FMO2-HF: Nuclear repulsion	2157558.016851
FMO2-HF: Total energy	-79025.322315
FMO2-MP2: Total energy	-79255.087375

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:PRO)

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

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.
-31.834	-36.454	30.522	-13.667	-12.237	-0.054

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.034

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	4	LEU	0	-0.057	-0.040	3.544	-2.242	-1.059	0.005	-0.526	-0.662	0.001
4	A	5	ASP	-1	-0.846	-0.889	1.861	-19.964	-19.919	10.538	-6.061	-4.523	-0.067
5	A	6	LEU	0	-0.066	-0.051	4.589	1.350	1.428	-0.001	-0.012	-0.065	0.000
6	A	7	ILE	0	0.005	0.021	7.120	0.180	0.180	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.843	0.906	9.054	0.144	0.144	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.010	0.017	11.790	0.102	0.102	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.045	-0.048	15.037	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.006	-0.005	18.093	0.011	0.011	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.027	-0.017	21.084	0.008	0.008	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.053	-0.038	23.426	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	MET	0	0.030	0.035	27.114	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.848	0.919	29.486	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.028	0.024	33.248	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.025	0.005	35.944	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.000	-0.015	39.230	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.031	0.012	41.591	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.031	-0.002	40.860	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.004	0.000	43.603	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.052	0.010	46.038	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.855	-0.919	48.005	0.020	0.020	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.040	0.012	38.946	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.028	0.015	43.717	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.859	0.920	44.688	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.851	-0.921	43.944	0.024	0.024	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.029	-0.003	38.634	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.766	0.882	41.360	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.001	0.012	40.044	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.049	0.024	42.084	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.033	-0.013	45.065	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	HIS	0	-0.021	-0.019	41.933	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.010	0.029	39.341	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.873	0.922	42.967	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.029	-0.008	40.031	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.015	-0.008	36.232	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.010	0.000	33.682	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.041	-0.015	31.940	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.029	-0.006	25.262	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.018	0.004	25.668	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.040	0.025	20.460	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.818	-0.888	16.952	0.219	0.219	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.036	0.026	16.164	0.015	0.015	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.766	-0.868	18.153	0.053	0.053	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.771	-0.874	18.789	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.011	0.006	15.612	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.008	-0.031	18.961	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.045	-0.047	22.088	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.012	-0.005	19.654	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.011	0.018	22.106	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.008	-0.006	23.914	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.753	-0.877	26.654	-0.077	-0.077	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.819	-0.898	25.162	-0.127	-0.127	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.028	0.007	27.360	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.139	-0.063	29.571	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.759	0.876	27.110	0.117	0.117	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.112	-0.056	28.891	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.004	0.011	32.211	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	MET	0	-0.068	-0.030	34.952	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.057	-0.044	32.848	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.846	-0.927	34.772	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.008	-0.007	30.381	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.045	-0.003	33.580	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.001	-0.028	31.969	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.041	0.012	29.757	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.795	0.914	28.946	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.048	0.006	23.898	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.079	-0.033	24.805	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.002	-0.022	24.650	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.038	-0.017	22.965	0.008	0.008	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.057	0.040	20.295	0.036	0.036	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.006	0.001	18.174	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.048	-0.020	16.889	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	HIS	0	-0.095	-0.056	18.934	0.029	0.029	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.054	0.044	22.337	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.065	-0.034	24.265	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.014	-0.028	26.283	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.044	0.016	23.239	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.006	0.000	23.562	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.032	0.005	25.706	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.041	0.036	21.484	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.801	-0.917	18.811	0.233	0.233	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.018	0.018	22.150	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.079	-0.023	24.939	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.012	0.014	26.730	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.076	-0.039	29.242	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.056	0.034	30.118	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.003	-0.012	33.644	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.071	0.016	37.383	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.006	-0.001	39.251	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.002	0.000	41.162	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.027	-0.010	39.250	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.025	0.002	37.860	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.818	-0.906	36.976	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.002	0.006	34.841	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.913	0.949	33.470	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.066	0.056	32.194	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.031	0.011	31.105	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.023	-0.038	29.116	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.915	-0.952	27.579	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.033	-0.014	26.540	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.045	-0.016	25.055	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.025	0.007	23.144	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.001	0.007	21.639	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.030	-0.021	20.603	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.010	0.001	18.921	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.945	-0.969	17.175	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.110	-0.065	15.933	-0.074	-0.074	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.050	0.023	16.814	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.049	-0.003	15.781	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.002	-0.020	11.860	0.048	0.048	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.041	0.023	11.719	-0.094	-0.094	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.073	-0.044	8.142	0.131	0.131	0.000	0.000	0.000	0.000
114	A	115	TRP	0	0.033	0.027	3.922	0.079	0.472	0.001	-0.067	-0.328	0.000
115	A	116	ALA	0	-0.011	-0.017	6.616	-0.889	-0.889	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.012	-0.054	5.849	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.845	-0.926	2.075	-2.585	-0.620	3.390	-2.973	-2.381	-0.016
118	A	119	ALA	0	-0.079	-0.036	3.106	2.194	2.104	0.003	0.548	-0.462	-0.002
119	A	120	GLN	0	-0.057	-0.041	1.879	-10.747	-18.941	16.586	-4.576	-3.816	0.030
120	A	121	ASP	-1	-0.875	-0.892	5.980	0.621	0.621	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.018	-0.019	8.622	-0.336	-0.336	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.013	0.004	8.885	0.051	0.051	0.000	0.000	0.000	0.000
123	A	124	PHE	0	-0.020	-0.018	9.195	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.001	0.009	12.478	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.035	0.021	14.840	0.038	0.038	0.000	0.000	0.000	0.000
126	A	127	HIS	0	0.002	0.001	16.209	-0.096	-0.096	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.000	-0.006	18.281	0.037	0.037	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.001	0.015	21.549	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.021	-0.026	24.055	0.015	0.015	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.924	0.966	26.314	0.106	0.106	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.014	0.013	27.919	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.026	0.005	29.595	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.010	0.003	31.638	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	TYR	0	0.018	0.018	27.371	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.050	0.013	25.226	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.091	-0.059	29.757	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.023	-0.019	32.964	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.080	-0.046	30.880	0.007	0.007	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.011	-0.011	33.439	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.019	0.009	34.482	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.041	-0.020	29.277	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.006	-0.005	33.475	0.008	0.008	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.043	-0.013	33.992	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.047	-0.026	33.179	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.861	-0.914	32.393	-0.096	-0.096	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.043	-0.028	27.723	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	MET	0	-0.002	0.009	24.367	0.015	0.015	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.053	-0.020	22.203	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.041	-0.061	20.471	0.017	0.017	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.021	-0.015	19.103	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.018	0.011	17.468	0.029	0.029	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.018	0.009	16.083	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.061	0.039	14.833	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.004	-0.005	17.890	-0.034	-0.034	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.019	0.005	19.478	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.800	-0.922	14.668	0.124	0.124	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.000	0.008	17.914	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.037	-0.033	20.056	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.063	-0.024	19.025	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.081	0.025	19.458	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.033	-0.016	20.331	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.841	-0.903	23.373	-0.084	-0.084	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.026	0.005	21.318	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.023	-0.001	21.780	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.026	-0.015	23.350	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.785	0.886	26.241	0.086	0.086	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.098	-0.040	23.212	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.023	-0.024	25.026	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.958	-0.970	26.969	-0.102	-0.102	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.036	-0.025	26.415	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.027	-0.009	29.685	0.009	0.009	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.009	0.001	27.813	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.036	0.000	29.755	0.007	0.007	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.026	-0.018	28.827	0.009	0.009	0.000	0.000	0.000	0.000
175	A	176	TYR	0	0.033	0.006	25.405	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.004	0.013	26.108	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.018	0.014	25.895	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.037	0.020	23.706	0.007	0.007	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.061	-0.034	24.714	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.094	0.043	22.886	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.827	-0.919	25.451	0.084	0.084	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.039	0.013	20.459	0.013	0.013	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.111	-0.044	20.798	0.015	0.015	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.031	0.023	15.071	0.022	0.022	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.075	-0.046	20.432	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.051	0.007	20.969	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.004	-0.006	22.897	0.006	0.006	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.024	0.004	23.735	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.004	0.000	24.390	0.008	0.008	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.073	0.022	27.169	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.082	0.041	29.751	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.009	0.001	30.149	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.070	0.026	25.529	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.000	-0.003	25.165	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.021	0.016	24.597	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	197	CYS	0	0.035	0.030	24.279	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.910	0.948	15.767	0.492	0.492	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.016	-0.008	20.050	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.043	0.025	20.788	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	201	CYS	0	-0.038	-0.020	17.700	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.002	0.005	16.161	-0.065	-0.065	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.073	0.043	16.467	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.037	-0.009	16.357	0.011	0.011	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.006	-0.026	11.876	0.006	0.006	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.922	-0.957	13.439	-0.531	-0.531	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.021	-0.001	15.062	0.028	0.028	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.001	-0.007	12.070	0.050	0.050	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.002	-0.001	8.669	0.043	0.043	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.973	-1.000	11.725	-0.126	-0.126	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.030	-0.003	14.606	0.048	0.048	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.002	0.004	9.658	0.067	0.067	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.868	0.946	10.262	0.497	0.497	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.059	-0.031	12.036	0.078	0.078	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.042	0.038	14.052	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.050	-0.030	16.723	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.019	-0.001	19.970	-0.011	-0.011	0.000	0.000	0.000	0.000

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