FMO DATABASE

FMODB ID: 6Y39Z

Calculation Name: 4MX8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MX8

Chain ID: A

ChEMBL ID:

UniProt ID: D1BRG9

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	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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3955397.803236
FMO2-HF: Nuclear repulsion	3844408.405717
FMO2-HF: Total energy	-110989.397519
FMO2-MP2: Total energy	-111318.285098

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:12:PRO)

Summations of interaction energy for fragment #1(A:12: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.
-3.215	-1.333	-0.018	-0.872	-0.991	0

Interaction energy analysis for fragmet #1(A:12:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.044

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].
3	A	14	THR	0	-0.022	-0.017	3.848	-2.072	-0.341	-0.017	-0.865	-0.849
4	A	15	ALA	0	-0.037	-0.023	6.939	0.446	0.446	0.000	0.000	0.000
5	A	16	SER	0	-0.047	-0.040	10.155	0.011	0.011	0.000	0.000	0.000
6	A	17	TYR	0	-0.013	0.008	13.283	0.080	0.080	0.000	0.000	0.000
7	A	18	THR	0	0.013	-0.001	16.142	-0.041	-0.041	0.000	0.000	0.000
8	A	19	TRP	0	-0.034	-0.021	18.401	0.019	0.019	0.000	0.000	0.000
9	A	20	ASP	-1	-0.890	-0.945	22.877	-0.084	-0.084	0.000	0.000	0.000
10	A	21	ARG	1	0.857	0.936	23.352	0.147	0.147	0.000	0.000	0.000
11	A	22	ASN	0	0.033	-0.005	25.958	0.007	0.007	0.000	0.000	0.000
12	A	23	THR	0	-0.066	-0.044	28.465	-0.007	-0.007	0.000	0.000	0.000
13	A	24	ALA	0	-0.052	-0.014	30.487	-0.002	-0.002	0.000	0.000	0.000
14	A	25	THR	0	0.027	-0.003	30.410	0.001	0.001	0.000	0.000	0.000
15	A	26	GLU	-1	-0.962	-0.972	32.317	-0.058	-0.058	0.000	0.000	0.000
16	A	27	GLU	-1	-0.874	-0.950	33.511	-0.054	-0.054	0.000	0.000	0.000
17	A	28	GLY	0	-0.047	-0.015	34.970	0.004	0.004	0.000	0.000	0.000
18	A	29	ALA	0	0.028	0.012	37.191	0.003	0.003	0.000	0.000	0.000
19	A	30	ASP	-1	-0.915	-0.949	37.307	-0.043	-0.043	0.000	0.000	0.000
20	A	31	PRO	0	-0.028	0.003	33.481	-0.003	-0.003	0.000	0.000	0.000
21	A	32	VAL	0	-0.024	-0.016	33.703	0.004	0.004	0.000	0.000	0.000
22	A	33	TYR	0	-0.009	0.005	29.485	-0.005	-0.005	0.000	0.000	0.000
23	A	34	GLU	-1	-0.895	-0.947	27.634	-0.110	-0.110	0.000	0.000	0.000
24	A	35	GLU	-1	-0.944	-0.965	23.681	-0.110	-0.110	0.000	0.000	0.000
25	A	36	THR	0	-0.077	-0.025	20.718	-0.009	-0.009	0.000	0.000	0.000
26	A	37	THR	0	-0.006	-0.025	16.589	0.017	0.017	0.000	0.000	0.000
27	A	38	VAL	0	-0.018	-0.005	13.949	-0.017	-0.017	0.000	0.000	0.000
28	A	39	GLU	-1	-0.863	-0.901	10.231	-0.542	-0.542	0.000	0.000	0.000
29	A	40	VAL	0	0.020	0.025	9.805	-0.079	-0.079	0.000	0.000	0.000
30	A	41	PRO	0	0.006	-0.001	5.856	-0.126	-0.126	0.000	0.000	0.000
31	A	42	VAL	0	-0.026	-0.029	4.810	0.428	0.428	0.000	0.000	0.000
32	A	43	ASP	-1	-0.946	-0.972	4.702	-0.299	-0.148	-0.001	-0.007	-0.142
33	A	44	PRO	0	-0.060	-0.005	7.070	-0.250	-0.250	0.000	0.000	0.000
34	A	45	GLN	0	-0.057	-0.050	8.098	0.110	0.110	0.000	0.000	0.000
35	A	46	ARG	1	0.737	0.823	10.880	0.252	0.252	0.000	0.000	0.000
36	A	47	ILE	0	0.029	0.030	12.571	-0.016	-0.016	0.000	0.000	0.000
37	A	48	VAL	0	-0.029	-0.008	14.801	0.039	0.039	0.000	0.000	0.000
38	A	49	VAL	0	-0.022	-0.018	18.290	-0.012	-0.012	0.000	0.000	0.000
39	A	50	PHE	0	-0.014	-0.021	20.615	0.012	0.012	0.000	0.000	0.000
40	A	51	ASP	-1	-0.865	-0.926	22.873	-0.052	-0.052	0.000	0.000	0.000
41	A	52	MET	0	0.010	0.001	23.564	0.004	0.004	0.000	0.000	0.000
42	A	53	ALA	0	-0.012	0.010	25.454	0.008	0.008	0.000	0.000	0.000
43	A	54	ALA	0	0.014	-0.009	19.949	0.010	0.010	0.000	0.000	0.000
44	A	55	LEU	0	-0.022	-0.001	20.527	0.006	0.006	0.000	0.000	0.000
45	A	56	ASP	-1	-0.720	-0.831	21.661	0.015	0.015	0.000	0.000	0.000
46	A	57	THR	0	0.006	-0.006	19.530	0.008	0.008	0.000	0.000	0.000
47	A	58	ILE	0	-0.028	-0.015	16.262	0.016	0.016	0.000	0.000	0.000
48	A	59	GLY	0	0.039	0.020	18.360	0.019	0.019	0.000	0.000	0.000
49	A	60	ALA	0	-0.039	-0.023	20.829	0.017	0.017	0.000	0.000	0.000
50	A	61	LEU	0	-0.094	-0.036	16.828	0.017	0.017	0.000	0.000	0.000
51	A	62	GLY	0	-0.045	-0.017	17.146	0.033	0.033	0.000	0.000	0.000
52	A	63	GLY	0	-0.022	-0.004	15.504	0.009	0.009	0.000	0.000	0.000
53	A	64	GLU	-1	-0.953	-0.983	15.771	-0.067	-0.067	0.000	0.000	0.000
54	A	65	ILE	0	-0.034	-0.016	16.549	-0.030	-0.030	0.000	0.000	0.000
55	A	66	ALA	0	0.048	0.017	16.867	0.010	0.010	0.000	0.000	0.000
56	A	67	GLY	0	0.011	-0.004	18.786	-0.002	-0.002	0.000	0.000	0.000
57	A	68	ALA	0	0.042	0.022	21.070	-0.005	-0.005	0.000	0.000	0.000
58	A	69	PRO	0	-0.034	0.015	23.879	0.001	0.001	0.000	0.000	0.000
59	A	70	LEU	0	0.063	0.023	25.602	0.009	0.009	0.000	0.000	0.000
60	A	71	ASP	-1	-0.927	-0.957	28.758	-0.053	-0.053	0.000	0.000	0.000
61	A	72	SER	0	-0.131	-0.077	30.285	0.002	0.002	0.000	0.000	0.000
62	A	73	VAL	0	0.013	0.016	26.611	0.001	0.001	0.000	0.000	0.000
63	A	74	PRO	0	-0.037	-0.019	28.648	0.003	0.003	0.000	0.000	0.000
64	A	75	ASP	-1	-0.825	-0.910	30.072	-0.010	-0.010	0.000	0.000	0.000
65	A	76	TYR	0	-0.106	-0.088	29.561	0.000	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.029	-0.018	25.866	0.005	0.005	0.000	0.000	0.000
67	A	78	GLU	-1	-0.949	-0.972	25.908	-0.028	-0.028	0.000	0.000	0.000
68	A	79	GLU	-1	-0.957	-0.962	25.924	0.015	0.015	0.000	0.000	0.000
69	A	80	TYR	0	-0.037	-0.021	21.545	0.006	0.006	0.000	0.000	0.000
70	A	81	LEU	0	-0.052	-0.022	21.123	-0.013	-0.013	0.000	0.000	0.000
71	A	82	ALA	0	0.051	0.035	19.428	0.010	0.010	0.000	0.000	0.000
72	A	83	ASP	-1	-0.963	-0.990	21.418	-0.025	-0.025	0.000	0.000	0.000
73	A	84	ASP	-1	-0.947	-0.949	20.927	-0.117	-0.117	0.000	0.000	0.000
74	A	85	ALA	0	-0.004	0.019	21.984	-0.013	-0.013	0.000	0.000	0.000
75	A	86	PHE	0	-0.028	-0.012	19.858	0.008	0.008	0.000	0.000	0.000
76	A	87	ASN	0	-0.013	-0.030	24.288	-0.004	-0.004	0.000	0.000	0.000
77	A	88	ALA	0	0.015	0.013	23.179	-0.006	-0.006	0.000	0.000	0.000
78	A	89	GLY	0	0.016	0.002	25.101	-0.007	-0.007	0.000	0.000	0.000
79	A	90	THR	0	-0.007	-0.014	28.481	0.008	0.008	0.000	0.000	0.000
80	A	91	LEU	0	0.027	-0.005	28.728	-0.006	-0.006	0.000	0.000	0.000
81	A	92	PHE	0	-0.027	-0.021	29.799	0.001	0.001	0.000	0.000	0.000
82	A	93	GLU	-1	-0.973	-0.979	29.895	-0.083	-0.083	0.000	0.000	0.000
83	A	94	ALA	0	0.050	0.026	25.242	0.000	0.000	0.000	0.000	0.000
84	A	95	ASP	-1	-0.865	-0.932	26.892	-0.117	-0.117	0.000	0.000	0.000
85	A	96	LEU	0	0.018	-0.005	24.347	-0.010	-0.010	0.000	0.000	0.000
86	A	97	ILE	0	-0.052	-0.023	23.805	-0.013	-0.013	0.000	0.000	0.000
87	A	98	ALA	0	-0.032	-0.014	24.486	-0.008	-0.008	0.000	0.000	0.000
88	A	99	ILE	0	0.006	-0.002	19.938	-0.009	-0.009	0.000	0.000	0.000
89	A	100	GLU	-1	-0.885	-0.939	19.665	-0.282	-0.282	0.000	0.000	0.000
90	A	101	ALA	0	-0.087	-0.043	19.671	-0.019	-0.019	0.000	0.000	0.000
91	A	102	GLN	0	-0.044	-0.006	18.586	0.003	0.003	0.000	0.000	0.000
92	A	103	GLN	0	-0.143	-0.074	14.811	-0.045	-0.045	0.000	0.000	0.000
93	A	104	PRO	0	0.021	0.025	14.144	-0.042	-0.042	0.000	0.000	0.000
94	A	105	ASP	-1	-0.816	-0.906	9.375	-0.681	-0.681	0.000	0.000	0.000
95	A	106	LEU	0	-0.024	-0.016	10.829	-0.092	-0.092	0.000	0.000	0.000
96	A	107	ILE	0	-0.012	0.010	13.057	0.057	0.057	0.000	0.000	0.000
97	A	108	VAL	0	0.012	0.002	16.348	-0.005	-0.005	0.000	0.000	0.000
98	A	109	VAL	0	0.020	0.016	18.750	0.016	0.016	0.000	0.000	0.000
99	A	110	GLY	0	0.054	0.022	22.328	0.003	0.003	0.000	0.000	0.000
100	A	111	GLY	0	0.004	0.002	25.289	0.003	0.003	0.000	0.000	0.000
101	A	112	ARG	1	0.804	0.894	29.103	0.042	0.042	0.000	0.000	0.000
102	A	113	SER	0	0.060	0.029	25.889	-0.005	-0.005	0.000	0.000	0.000
103	A	114	SER	0	-0.087	-0.054	25.829	-0.011	-0.011	0.000	0.000	0.000
104	A	115	GLY	0	0.020	-0.002	26.285	-0.009	-0.009	0.000	0.000	0.000
105	A	116	LEU	0	-0.026	-0.012	25.619	-0.003	-0.003	0.000	0.000	0.000
106	A	117	TRP	0	-0.041	-0.031	19.442	-0.002	-0.002	0.000	0.000	0.000
107	A	118	ALA	0	-0.002	-0.007	22.127	-0.020	-0.020	0.000	0.000	0.000
108	A	119	ASP	-1	-0.913	-0.969	22.772	-0.159	-0.159	0.000	0.000	0.000
109	A	120	LEU	0	-0.009	-0.004	20.548	-0.007	-0.007	0.000	0.000	0.000
110	A	121	ASN	0	-0.006	-0.007	17.828	-0.045	-0.045	0.000	0.000	0.000
111	A	122	GLU	-1	-1.005	-1.001	17.841	-0.277	-0.277	0.000	0.000	0.000
112	A	123	ILE	0	-0.078	-0.012	17.544	-0.008	-0.008	0.000	0.000	0.000
113	A	124	ALA	0	0.016	0.006	14.172	-0.046	-0.046	0.000	0.000	0.000
114	A	125	PRO	0	-0.022	0.008	11.106	0.051	0.051	0.000	0.000	0.000
115	A	126	THR	0	0.036	0.008	14.339	0.022	0.022	0.000	0.000	0.000
116	A	127	ILE	0	-0.022	-0.006	14.791	0.007	0.007	0.000	0.000	0.000
117	A	128	ASP	-1	-0.731	-0.816	18.191	-0.089	-0.089	0.000	0.000	0.000
118	A	129	LEU	0	-0.002	0.005	18.123	0.005	0.005	0.000	0.000	0.000
119	A	130	SER	0	-0.013	-0.039	22.232	0.018	0.018	0.000	0.000	0.000
120	A	131	LEU	0	-0.031	-0.008	26.096	0.002	0.002	0.000	0.000	0.000
121	A	132	ARG	1	0.870	0.913	22.567	0.081	0.081	0.000	0.000	0.000
122	A	133	GLY	0	-0.003	0.016	28.709	0.006	0.006	0.000	0.000	0.000
123	A	134	SER	0	-0.098	-0.085	30.929	0.002	0.002	0.000	0.000	0.000
124	A	135	TYR	0	0.004	-0.011	30.079	-0.004	-0.004	0.000	0.000	0.000
125	A	136	LEU	0	0.033	0.015	29.186	0.001	0.001	0.000	0.000	0.000
126	A	137	ASP	-1	-0.830	-0.888	27.959	0.005	0.005	0.000	0.000	0.000
127	A	138	THR	0	-0.011	-0.018	25.701	-0.002	-0.002	0.000	0.000	0.000
128	A	139	LEU	0	0.000	0.008	24.343	-0.002	-0.002	0.000	0.000	0.000
129	A	140	GLU	-1	-0.892	-0.941	23.788	0.051	0.051	0.000	0.000	0.000
130	A	141	GLN	0	-0.028	-0.009	21.900	0.003	0.003	0.000	0.000	0.000
131	A	142	ASN	0	-0.003	-0.014	19.860	-0.004	-0.004	0.000	0.000	0.000
132	A	143	THR	0	0.006	-0.008	18.851	-0.002	-0.002	0.000	0.000	0.000
133	A	144	THR	0	-0.006	-0.013	18.278	0.027	0.027	0.000	0.000	0.000
134	A	145	PHE	0	-0.085	-0.043	13.038	0.047	0.047	0.000	0.000	0.000
135	A	146	LEU	0	0.032	0.000	14.219	0.005	0.005	0.000	0.000	0.000
136	A	147	GLY	0	0.076	0.038	14.057	0.016	0.016	0.000	0.000	0.000
137	A	148	LYS	1	0.875	0.953	11.064	0.000	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.070	-0.034	9.814	0.104	0.104	0.000	0.000	0.000
139	A	150	LEU	0	0.034	0.009	9.244	-0.009	-0.009	0.000	0.000	0.000
140	A	151	GLY	0	-0.052	0.000	10.602	0.091	0.091	0.000	0.000	0.000
141	A	152	ALA	0	0.030	0.020	11.190	0.000	0.000	0.000	0.000	0.000
142	A	153	GLU	-1	-0.895	-0.978	12.827	0.455	0.455	0.000	0.000	0.000
143	A	154	ALA	0	-0.046	-0.014	16.590	-0.040	-0.040	0.000	0.000	0.000
144	A	155	GLU	-1	-0.861	-0.937	17.654	0.236	0.236	0.000	0.000	0.000
145	A	156	ALA	0	0.033	0.009	18.420	-0.030	-0.030	0.000	0.000	0.000
146	A	157	GLU	-1	-0.991	-0.998	20.327	0.152	0.152	0.000	0.000	0.000
147	A	158	SER	0	-0.038	-0.020	22.624	-0.017	-0.017	0.000	0.000	0.000
148	A	159	VAL	0	0.006	-0.008	22.779	-0.014	-0.014	0.000	0.000	0.000
149	A	160	LEU	0	-0.015	0.007	22.701	-0.015	-0.015	0.000	0.000	0.000
150	A	161	ALA	0	0.001	0.003	26.180	-0.009	-0.009	0.000	0.000	0.000
151	A	162	GLU	-1	-0.896	-0.912	28.219	0.056	0.056	0.000	0.000	0.000
152	A	163	LEU	0	0.019	0.005	27.112	-0.008	-0.008	0.000	0.000	0.000
153	A	164	GLU	-1	-0.978	-0.974	30.307	0.046	0.046	0.000	0.000	0.000
154	A	165	ALA	0	-0.028	-0.015	32.166	-0.005	-0.005	0.000	0.000	0.000
155	A	166	GLY	0	0.066	0.030	33.714	-0.004	-0.004	0.000	0.000	0.000
156	A	167	ILE	0	0.011	-0.006	32.360	-0.005	-0.005	0.000	0.000	0.000
157	A	168	ALA	0	-0.056	-0.027	35.958	-0.004	-0.004	0.000	0.000	0.000
158	A	169	GLU	-1	-0.964	-0.979	38.106	0.031	0.031	0.000	0.000	0.000
159	A	170	ALA	0	0.028	0.007	38.642	-0.003	-0.003	0.000	0.000	0.000
160	A	171	LYS	1	0.878	0.940	38.252	-0.016	-0.016	0.000	0.000	0.000
161	A	172	ALA	0	-0.042	0.001	41.747	-0.002	-0.002	0.000	0.000	0.000
162	A	173	ALA	0	0.015	0.006	43.583	-0.001	-0.001	0.000	0.000	0.000
163	A	174	VAL	0	0.003	-0.001	43.518	-0.002	-0.002	0.000	0.000	0.000
164	A	175	THR	0	-0.087	-0.057	45.329	-0.001	-0.001	0.000	0.000	0.000
165	A	176	GLU	-1	-0.993	-1.001	47.743	0.017	0.017	0.000	0.000	0.000
166	A	177	ALA	0	-0.040	-0.018	48.913	-0.001	-0.001	0.000	0.000	0.000
167	A	178	SER	0	-0.006	0.008	50.169	-0.002	-0.002	0.000	0.000	0.000
168	A	179	GLY	0	-0.053	-0.017	51.770	-0.001	-0.001	0.000	0.000	0.000
169	A	180	THR	0	-0.020	-0.027	51.684	0.000	0.000	0.000	0.000	0.000
170	A	181	GLY	0	0.042	0.006	49.822	0.000	0.000	0.000	0.000	0.000
171	A	182	LEU	0	-0.024	-0.007	49.021	-0.001	-0.001	0.000	0.000	0.000
172	A	183	GLY	0	0.056	0.035	45.547	0.001	0.001	0.000	0.000	0.000
173	A	184	ILE	0	-0.039	-0.023	46.581	-0.001	-0.001	0.000	0.000	0.000
174	A	185	MET	0	0.000	0.008	40.061	-0.001	-0.001	0.000	0.000	0.000
175	A	186	VAL	0	-0.013	-0.009	45.431	0.000	0.000	0.000	0.000	0.000
176	A	187	SER	0	-0.040	-0.053	45.448	-0.002	-0.002	0.000	0.000	0.000
177	A	188	GLY	0	0.025	0.003	47.301	0.000	0.000	0.000	0.000	0.000
178	A	189	GLY	0	-0.069	-0.036	50.022	0.001	0.001	0.000	0.000	0.000
179	A	190	GLN	0	-0.014	0.003	50.388	0.002	0.002	0.000	0.000	0.000
180	A	191	LEU	0	0.025	0.007	49.963	0.000	0.000	0.000	0.000	0.000
181	A	192	SER	0	0.002	0.003	46.488	-0.001	-0.001	0.000	0.000	0.000
182	A	193	ALA	0	0.021	0.012	47.375	0.001	0.001	0.000	0.000	0.000
183	A	194	LEU	0	-0.013	0.009	42.270	-0.002	-0.002	0.000	0.000	0.000
184	A	195	SER	0	-0.014	-0.005	44.019	0.002	0.002	0.000	0.000	0.000
185	A	196	PRO	0	0.029	0.025	42.552	-0.001	-0.001	0.000	0.000	0.000
186	A	197	ASN	0	0.008	-0.005	36.938	-0.003	-0.003	0.000	0.000	0.000
187	A	198	THR	0	-0.054	-0.022	40.824	0.002	0.002	0.000	0.000	0.000
188	A	199	GLY	0	-0.025	-0.010	40.118	-0.002	-0.002	0.000	0.000	0.000
189	A	200	ASN	0	-0.016	-0.019	33.281	-0.001	-0.001	0.000	0.000	0.000
190	A	201	ASP	-1	-0.793	-0.892	34.738	-0.037	-0.037	0.000	0.000	0.000
191	A	202	PRO	0	0.040	0.031	32.063	0.004	0.004	0.000	0.000	0.000
192	A	203	ARG	1	0.782	0.876	34.076	0.046	0.046	0.000	0.000	0.000
193	A	204	GLY	0	-0.010	-0.006	36.596	0.001	0.001	0.000	0.000	0.000
194	A	205	ALA	0	0.011	0.001	34.409	0.003	0.003	0.000	0.000	0.000
195	A	206	ARG	1	0.881	0.958	34.183	0.036	0.036	0.000	0.000	0.000
196	A	207	GLY	0	-0.024	-0.009	36.400	0.002	0.002	0.000	0.000	0.000
197	A	208	GLY	0	0.016	0.012	39.469	0.002	0.002	0.000	0.000	0.000
198	A	209	LEU	0	-0.003	0.004	34.447	0.003	0.003	0.000	0.000	0.000
199	A	210	ILE	0	0.043	0.014	37.943	0.003	0.003	0.000	0.000	0.000
200	A	211	TYR	0	-0.041	-0.041	40.908	0.002	0.002	0.000	0.000	0.000
201	A	212	ASP	-1	-0.821	-0.927	38.377	-0.005	-0.005	0.000	0.000	0.000
202	A	213	VAL	0	-0.022	0.000	34.460	0.002	0.002	0.000	0.000	0.000
203	A	214	PHE	0	0.030	-0.003	35.202	0.003	0.003	0.000	0.000	0.000
204	A	215	GLY	0	-0.021	-0.001	39.997	0.002	0.002	0.000	0.000	0.000
205	A	216	VAL	0	0.012	0.016	43.026	0.000	0.000	0.000	0.000	0.000
206	A	217	GLN	0	-0.006	-0.007	45.789	0.000	0.000	0.000	0.000	0.000
207	A	218	PRO	0	0.001	-0.009	46.908	0.000	0.000	0.000	0.000	0.000
208	A	219	VAL	0	-0.014	0.009	49.382	0.001	0.001	0.000	0.000	0.000
209	A	220	LEU	0	-0.037	-0.025	51.936	0.000	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.969	-0.988	51.265	-0.004	-0.004	0.000	0.000	0.000
211	A	222	ASP	-1	-0.858	-0.931	50.089	-0.012	-0.012	0.000	0.000	0.000
212	A	223	ILE	0	0.003	0.000	48.158	0.000	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.914	0.974	42.416	0.018	0.018	0.000	0.000	0.000
214	A	225	ALA	0	-0.014	-0.013	49.215	-0.001	-0.001	0.000	0.000	0.000
215	A	226	ALA	0	-0.051	-0.023	52.501	0.000	0.000	0.000	0.000	0.000
216	A	227	THR	0	-0.011	-0.011	49.764	0.000	0.000	0.000	0.000	0.000
217	A	228	HIS	0	-0.053	-0.022	52.713	-0.001	-0.001	0.000	0.000	0.000
218	A	229	GLY	0	-0.025	-0.010	48.925	-0.001	-0.001	0.000	0.000	0.000
219	A	230	GLU	-1	-1.013	-0.998	49.574	-0.018	-0.018	0.000	0.000	0.000
220	A	231	PRO	0	-0.036	-0.033	50.377	0.001	0.001	0.000	0.000	0.000
221	A	232	ILE	0	-0.002	0.013	51.607	0.001	0.001	0.000	0.000	0.000
222	A	233	SER	0	-0.026	-0.046	54.100	0.000	0.000	0.000	0.000	0.000
223	A	234	PHE	0	0.051	0.000	54.877	0.001	0.001	0.000	0.000	0.000
224	A	235	GLU	-1	-0.864	-0.920	58.110	-0.008	-0.008	0.000	0.000	0.000
225	A	236	PHE	0	0.011	0.015	53.364	0.001	0.001	0.000	0.000	0.000
226	A	237	LEU	0	-0.010	-0.006	52.931	0.001	0.001	0.000	0.000	0.000
227	A	238	LEU	0	0.030	0.017	56.720	0.001	0.001	0.000	0.000	0.000
228	A	239	GLU	-1	-0.956	-0.980	59.873	-0.007	-0.007	0.000	0.000	0.000
229	A	240	HIS	1	0.758	0.867	56.589	0.006	0.006	0.000	0.000	0.000
230	A	241	ASP	-1	-0.767	-0.815	57.219	-0.001	-0.001	0.000	0.000	0.000
231	A	242	PRO	0	-0.022	0.015	52.919	0.001	0.001	0.000	0.000	0.000
232	A	243	GLN	0	-0.030	-0.017	54.327	0.001	0.001	0.000	0.000	0.000
233	A	244	TRP	0	-0.005	-0.009	49.708	0.000	0.000	0.000	0.000	0.000
234	A	245	LEU	0	-0.029	-0.010	50.220	-0.001	-0.001	0.000	0.000	0.000
235	A	246	TRP	0	0.040	0.025	43.805	0.000	0.000	0.000	0.000	0.000
236	A	247	VAL	0	-0.014	-0.013	46.048	-0.002	-0.002	0.000	0.000	0.000
237	A	248	VAL	0	0.040	0.023	40.296	0.001	0.001	0.000	0.000	0.000
238	A	249	ASP	-1	-0.791	-0.901	43.396	-0.016	-0.016	0.000	0.000	0.000
239	A	250	ARG	1	0.961	0.957	40.874	0.029	0.029	0.000	0.000	0.000
240	A	251	ASP	-1	-0.780	-0.834	41.823	-0.024	-0.024	0.000	0.000	0.000
241	A	252	ALA	0	-0.033	-0.026	42.990	-0.001	-0.001	0.000	0.000	0.000
242	A	253	ALA	0	-0.029	-0.012	38.156	-0.001	-0.001	0.000	0.000	0.000
243	A	254	THR	0	-0.071	-0.059	37.849	-0.003	-0.003	0.000	0.000	0.000
244	A	255	GLY	0	0.013	0.030	39.712	-0.002	-0.002	0.000	0.000	0.000
245	A	256	ALA	0	-0.033	-0.010	41.847	-0.001	-0.001	0.000	0.000	0.000
246	A	257	GLU	-1	-0.925	-0.967	44.811	-0.025	-0.025	0.000	0.000	0.000
247	A	258	GLY	0	-0.083	-0.049	47.660	0.000	0.000	0.000	0.000	0.000
248	A	259	ALA	0	0.004	0.018	47.946	0.001	0.001	0.000	0.000	0.000
249	A	260	GLN	0	-0.061	-0.041	50.015	0.001	0.001	0.000	0.000	0.000
250	A	261	ALA	0	0.048	0.025	48.524	0.000	0.000	0.000	0.000	0.000
251	A	262	ALA	0	0.055	0.006	47.645	0.001	0.001	0.000	0.000	0.000
252	A	263	LYS	1	0.952	0.977	49.595	0.002	0.002	0.000	0.000	0.000
253	A	264	VAL	0	-0.039	-0.028	51.747	0.001	0.001	0.000	0.000	0.000
254	A	265	VAL	0	-0.017	0.010	51.683	0.000	0.000	0.000	0.000	0.000
255	A	266	LEU	0	-0.001	-0.006	50.767	0.000	0.000	0.000	0.000	0.000
256	A	267	ASP	-1	-0.918	-0.920	54.966	-0.003	-0.003	0.000	0.000	0.000
257	A	268	ASN	0	-0.036	-0.028	57.420	0.000	0.000	0.000	0.000	0.000
258	A	269	GLU	-1	-0.872	-0.928	60.446	-0.004	-0.004	0.000	0.000	0.000
259	A	270	ILE	0	-0.006	0.010	61.060	0.001	0.001	0.000	0.000	0.000
260	A	271	VAL	0	0.016	0.009	55.847	0.001	0.001	0.000	0.000	0.000
261	A	272	ASN	0	-0.036	-0.036	59.116	0.001	0.001	0.000	0.000	0.000
262	A	273	ARG	1	0.726	0.845	61.010	0.005	0.005	0.000	0.000	0.000
263	A	274	THR	0	-0.051	-0.040	57.131	0.000	0.000	0.000	0.000	0.000
264	A	275	THR	0	-0.002	-0.046	58.435	0.001	0.001	0.000	0.000	0.000
265	A	276	ALA	0	-0.007	0.003	54.015	0.001	0.001	0.000	0.000	0.000
266	A	277	ALA	0	-0.011	-0.004	55.404	0.000	0.000	0.000	0.000	0.000
267	A	278	THR	0	-0.036	-0.029	57.431	0.000	0.000	0.000	0.000	0.000
268	A	279	GLU	-1	-0.984	-0.983	57.333	0.005	0.005	0.000	0.000	0.000
269	A	280	ASP	-1	-0.918	-0.944	53.688	0.005	0.005	0.000	0.000	0.000
270	A	281	HIS	1	0.846	0.927	52.520	-0.004	-0.004	0.000	0.000	0.000
271	A	282	VAL	0	0.007	0.015	50.349	0.000	0.000	0.000	0.000	0.000
272	A	283	LEU	0	-0.010	0.001	46.149	0.001	0.001	0.000	0.000	0.000
273	A	284	TYR	0	-0.029	-0.028	45.570	-0.002	-0.002	0.000	0.000	0.000
274	A	285	LEU	0	0.039	0.037	40.432	0.001	0.001	0.000	0.000	0.000
275	A	286	ASN	0	0.043	0.013	36.277	-0.005	-0.005	0.000	0.000	0.000
276	A	287	PRO	0	0.001	-0.007	37.771	-0.001	-0.001	0.000	0.000	0.000
277	A	288	THR	0	0.038	0.011	33.375	-0.003	-0.003	0.000	0.000	0.000
278	A	289	ALA	0	0.067	0.045	33.063	-0.003	-0.003	0.000	0.000	0.000
279	A	290	TRP	0	-0.014	-0.031	33.551	-0.003	-0.003	0.000	0.000	0.000
280	A	291	TYR	0	-0.054	-0.025	36.244	-0.003	-0.003	0.000	0.000	0.000
281	A	292	ILE	0	-0.023	0.004	31.770	-0.004	-0.004	0.000	0.000	0.000
282	A	293	VAL	0	0.020	0.022	28.232	-0.006	-0.006	0.000	0.000	0.000
283	A	294	PHE	0	-0.048	-0.036	29.751	-0.004	-0.004	0.000	0.000	0.000
284	A	295	GLY	0	0.069	0.019	28.071	-0.001	-0.001	0.000	0.000	0.000
285	A	296	GLY	0	0.090	0.054	25.111	-0.004	-0.004	0.000	0.000	0.000
286	A	297	VAL	0	-0.028	0.003	23.413	0.004	0.004	0.000	0.000	0.000
287	A	298	GLU	-1	-0.795	-0.903	26.435	0.032	0.032	0.000	0.000	0.000
288	A	299	THR	0	-0.058	-0.032	28.551	-0.003	-0.003	0.000	0.000	0.000
289	A	300	THR	0	-0.016	-0.020	28.908	-0.002	-0.002	0.000	0.000	0.000
290	A	301	ARG	1	0.783	0.850	26.521	-0.050	-0.050	0.000	0.000	0.000
291	A	302	ILE	0	0.012	0.008	32.422	-0.001	-0.001	0.000	0.000	0.000
292	A	303	MET	0	-0.080	-0.025	33.225	0.000	0.000	0.000	0.000	0.000
293	A	304	ILE	0	0.001	0.005	33.057	0.000	0.000	0.000	0.000	0.000
294	A	305	ASP	-1	-0.882	-0.939	36.788	0.022	0.022	0.000	0.000	0.000
295	A	306	ASP	-1	-0.840	-0.921	38.572	0.000	0.000	0.000	0.000	0.000
296	A	307	VAL	0	-0.064	-0.034	39.816	-0.001	-0.001	0.000	0.000	0.000
297	A	308	LEU	0	0.023	0.003	39.438	0.000	0.000	0.000	0.000	0.000
298	A	309	GLN	0	-0.061	-0.030	42.672	0.000	0.000	0.000	0.000	0.000
299	A	310	VAL	0	-0.016	-0.014	45.296	0.000	0.000	0.000	0.000	0.000
300	A	311	ALA	0	-0.020	-0.001	46.385	0.000	0.000	0.000	0.000	0.000
301	A	312	ALA	0	-0.070	-0.026	48.197	0.001	0.001	0.000	0.000	0.000
302	A	313	ARG	1	0.740	0.885	48.225	-0.005	-0.005	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:12:PRO)