FMO DATABASE

FMODB ID: JLL79

Calculation Name: 4YWF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YWF

Chain ID: A

ChEMBL ID:

UniProt ID: F4F7F5

Base Structure: X-ray

Registration Date: 2023-06-21

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5136064.024764
FMO2-HF: Nuclear repulsion	5008595.372159
FMO2-HF: Total energy	-127468.652605
FMO2-MP2: Total energy	-127844.375226

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:PHE)

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

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.
-17.843	-8.158	4.001	-4.832	-8.855	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.029

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	-2	GLY	0	-0.004	0.024	2.873	-6.345	-1.250	1.317	-2.650	-3.762	0.010
4	A	-1	PRO	0	0.032	-0.002	2.659	-4.670	-3.320	1.052	-0.596	-1.806	-0.013
5	A	0	MET	0	-0.049	-0.033	2.225	-6.455	-3.450	1.634	-1.590	-3.050	-0.017
6	A	1	SER	0	-0.075	-0.022	3.972	1.027	1.181	-0.001	0.005	-0.158	0.000
7	A	2	ASN	0	-0.046	-0.031	6.394	0.378	0.378	0.000	0.000	0.000	0.000
8	A	3	ASP	-1	-0.798	-0.895	9.143	-0.521	-0.521	0.000	0.000	0.000	0.000
9	A	4	VAL	0	0.008	-0.006	12.451	0.033	0.033	0.000	0.000	0.000	0.000
10	A	5	ALA	0	-0.034	-0.020	14.663	0.059	0.059	0.000	0.000	0.000	0.000
11	A	6	GLU	-1	-0.796	-0.913	14.347	-0.656	-0.656	0.000	0.000	0.000	0.000
12	A	7	LEU	0	-0.055	-0.028	11.740	0.017	0.017	0.000	0.000	0.000	0.000
13	A	8	LYS	1	0.810	0.892	15.696	0.519	0.519	0.000	0.000	0.000	0.000
14	A	9	GLN	0	-0.029	0.014	18.980	0.034	0.034	0.000	0.000	0.000	0.000
15	A	10	TYR	0	-0.036	-0.014	18.500	0.050	0.050	0.000	0.000	0.000	0.000
16	A	30	ILE	0	-0.017	-0.010	16.963	0.011	0.011	0.000	0.000	0.000	0.000
17	A	31	ASP	-1	-0.824	-0.858	17.584	-0.355	-0.355	0.000	0.000	0.000	0.000
18	A	32	ASP	-1	-0.853	-0.937	12.585	-0.721	-0.721	0.000	0.000	0.000	0.000
19	A	33	ASP	-1	-0.736	-0.861	9.257	-1.451	-1.451	0.000	0.000	0.000	0.000
20	A	34	GLY	0	0.010	0.019	9.028	-0.319	-0.319	0.000	0.000	0.000	0.000
21	A	35	ASP	-1	-0.922	-0.973	10.271	-0.610	-0.610	0.000	0.000	0.000	0.000
22	A	36	GLY	0	0.049	0.039	12.850	0.111	0.111	0.000	0.000	0.000	0.000
23	A	37	PRO	0	-0.042	-0.028	15.524	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	38	ARG	1	0.830	0.870	17.605	0.356	0.356	0.000	0.000	0.000	0.000
25	A	39	SER	0	0.056	0.047	13.604	0.005	0.005	0.000	0.000	0.000	0.000
26	A	40	TRP	0	0.032	-0.012	13.823	0.089	0.089	0.000	0.000	0.000	0.000
27	A	41	THR	0	0.001	-0.008	13.246	0.031	0.031	0.000	0.000	0.000	0.000
28	A	42	THR	0	0.011	0.001	15.354	0.084	0.084	0.000	0.000	0.000	0.000
29	A	43	GLN	0	-0.067	-0.044	17.822	0.079	0.079	0.000	0.000	0.000	0.000
30	A	44	TRP	0	-0.001	0.009	17.457	0.074	0.074	0.000	0.000	0.000	0.000
31	A	45	ILE	0	0.003	0.002	17.069	0.032	0.032	0.000	0.000	0.000	0.000
32	A	46	ARG	1	0.889	0.948	20.828	0.339	0.339	0.000	0.000	0.000	0.000
33	A	47	ALA	0	0.005	0.015	23.389	0.026	0.026	0.000	0.000	0.000	0.000
34	A	48	GLY	0	0.018	-0.005	23.736	0.021	0.021	0.000	0.000	0.000	0.000
35	A	49	GLU	-1	-0.851	-0.907	24.743	-0.208	-0.208	0.000	0.000	0.000	0.000
36	A	50	GLU	-1	-0.870	-0.903	26.641	-0.161	-0.161	0.000	0.000	0.000	0.000
37	A	51	ARG	1	0.782	0.862	28.298	0.196	0.196	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.809	-0.874	27.389	-0.173	-0.173	0.000	0.000	0.000	0.000
39	A	53	GLN	0	-0.091	-0.053	29.679	0.024	0.024	0.000	0.000	0.000	0.000
40	A	54	ALA	0	-0.039	-0.005	32.773	0.011	0.011	0.000	0.000	0.000	0.000
41	A	55	GLY	0	-0.001	0.003	33.930	0.007	0.007	0.000	0.000	0.000	0.000
42	A	56	ASP	-1	-0.811	-0.887	32.356	-0.177	-0.177	0.000	0.000	0.000	0.000
43	A	57	LEU	0	0.017	-0.012	30.287	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	58	LEU	0	0.014	0.039	29.115	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	59	ALA	0	0.031	0.025	28.257	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	60	ALA	0	0.005	0.010	26.458	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	61	THR	0	-0.029	-0.040	24.719	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	62	THR	0	-0.016	-0.015	23.526	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	63	PHE	0	0.004	-0.006	22.544	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	64	TYR	0	0.010	-0.010	20.408	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	65	ASN	0	0.040	0.014	18.899	-0.089	-0.089	0.000	0.000	0.000	0.000
52	A	66	MET	0	-0.014	-0.002	17.980	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	67	ALA	0	-0.007	-0.004	16.640	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	68	ARG	1	0.813	0.897	14.383	0.507	0.507	0.000	0.000	0.000	0.000
55	A	69	PHE	0	-0.015	0.031	13.398	-0.112	-0.112	0.000	0.000	0.000	0.000
56	A	70	PRO	0	0.032	0.031	10.137	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	71	PHE	0	0.036	-0.017	6.981	0.136	0.136	0.000	0.000	0.000	0.000
58	A	72	VAL	0	0.012	0.007	10.093	-0.157	-0.157	0.000	0.000	0.000	0.000
59	A	73	ASP	-1	-0.792	-0.855	5.387	-2.449	-2.449	0.000	0.000	0.000	0.000
60	A	74	SER	0	0.039	0.004	6.372	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	75	PRO	0	0.020	-0.004	8.978	0.113	0.113	0.000	0.000	0.000	0.000
62	A	76	GLY	0	0.067	0.042	12.617	0.055	0.055	0.000	0.000	0.000	0.000
63	A	77	ARG	1	0.791	0.863	8.816	1.451	1.451	0.000	0.000	0.000	0.000
64	A	78	ALA	0	0.012	0.006	13.070	0.059	0.059	0.000	0.000	0.000	0.000
65	A	79	GLU	-1	-0.902	-0.941	14.628	-0.259	-0.259	0.000	0.000	0.000	0.000
66	A	80	ALA	0	0.018	0.008	16.071	0.044	0.044	0.000	0.000	0.000	0.000
67	A	81	LEU	0	0.033	0.021	16.285	0.037	0.037	0.000	0.000	0.000	0.000
68	A	82	ARG	1	0.906	0.955	18.153	0.231	0.231	0.000	0.000	0.000	0.000
69	A	83	ARG	1	0.792	0.851	20.672	0.302	0.302	0.000	0.000	0.000	0.000
70	A	84	CYS	0	-0.050	-0.014	20.962	0.027	0.027	0.000	0.000	0.000	0.000
71	A	85	VAL	0	0.008	0.004	21.796	0.027	0.027	0.000	0.000	0.000	0.000
72	A	86	ALA	0	-0.066	-0.025	24.328	0.027	0.027	0.000	0.000	0.000	0.000
73	A	87	VAL	0	-0.008	0.002	25.753	0.020	0.020	0.000	0.000	0.000	0.000
74	A	88	PHE	0	0.068	0.039	27.034	0.014	0.014	0.000	0.000	0.000	0.000
75	A	89	ASP	-1	-0.742	-0.858	28.316	-0.110	-0.110	0.000	0.000	0.000	0.000
76	A	90	ARG	1	0.803	0.873	29.989	0.161	0.161	0.000	0.000	0.000	0.000
77	A	91	TRP	0	0.069	0.029	31.656	0.007	0.007	0.000	0.000	0.000	0.000
78	A	92	ARG	1	0.844	0.932	31.582	0.129	0.129	0.000	0.000	0.000	0.000
79	A	93	ARG	1	0.809	0.900	32.678	0.115	0.115	0.000	0.000	0.000	0.000
80	A	94	THR	0	-0.083	-0.054	36.355	0.008	0.008	0.000	0.000	0.000	0.000
81	A	95	VAL	0	-0.005	0.001	36.787	0.004	0.004	0.000	0.000	0.000	0.000
82	A	96	PRO	0	-0.028	-0.024	38.662	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	97	GLY	0	0.023	0.015	39.994	0.000	0.000	0.000	0.000	0.000	0.000
84	A	98	ILE	0	-0.022	0.008	33.251	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.808	-0.859	34.981	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	100	ARG	1	0.861	0.932	26.681	0.140	0.140	0.000	0.000	0.000	0.000
87	A	101	LEU	0	0.004	0.014	31.136	0.011	0.011	0.000	0.000	0.000	0.000
88	A	102	GLU	-1	-0.835	-0.918	26.859	-0.122	-0.122	0.000	0.000	0.000	0.000
89	A	103	LEU	0	0.011	0.008	27.555	0.013	0.013	0.000	0.000	0.000	0.000
90	A	104	ARG	1	0.877	0.943	23.170	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	105	LEU	0	0.047	0.038	24.865	0.015	0.015	0.000	0.000	0.000	0.000
92	A	106	PRO	0	0.016	-0.005	24.908	0.006	0.006	0.000	0.000	0.000	0.000
93	A	107	GLY	0	-0.008	-0.013	21.056	0.019	0.019	0.000	0.000	0.000	0.000
94	A	108	GLY	0	0.028	0.025	19.707	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	109	VAL	0	-0.061	-0.046	21.564	0.006	0.006	0.000	0.000	0.000	0.000
96	A	110	VAL	0	0.011	0.018	21.896	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	111	ARG	1	0.763	0.843	23.999	0.164	0.164	0.000	0.000	0.000	0.000
98	A	112	ALA	0	0.012	0.007	25.504	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	113	TRP	0	-0.078	-0.048	26.440	0.021	0.021	0.000	0.000	0.000	0.000
100	A	114	ALA	0	0.022	0.005	30.601	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	115	ALA	0	0.036	0.012	34.165	0.001	0.001	0.000	0.000	0.000	0.000
102	A	116	GLY	0	0.012	0.007	37.570	0.000	0.000	0.000	0.000	0.000	0.000
103	A	117	LEU	0	-0.006	0.006	36.420	0.002	0.002	0.000	0.000	0.000	0.000
104	A	118	SER	0	-0.024	-0.024	40.849	0.003	0.003	0.000	0.000	0.000	0.000
105	A	119	THR	0	0.024	0.023	44.407	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	120	THR	0	0.001	-0.003	46.344	0.002	0.002	0.000	0.000	0.000	0.000
107	A	121	GLU	-1	-0.888	-0.930	47.195	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	122	ARG	1	0.757	0.869	44.479	0.047	0.047	0.000	0.000	0.000	0.000
109	A	123	ARG	1	0.803	0.898	42.427	0.080	0.080	0.000	0.000	0.000	0.000
110	A	124	PRO	0	0.021	0.025	41.818	0.000	0.000	0.000	0.000	0.000	0.000
111	A	125	VAL	0	0.027	0.015	35.658	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	126	LEU	0	-0.049	-0.017	34.833	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	127	LEU	0	0.026	0.021	31.017	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	128	MET	0	-0.049	-0.023	28.589	0.003	0.003	0.000	0.000	0.000	0.000
115	A	129	THR	0	-0.005	-0.005	24.784	0.003	0.003	0.000	0.000	0.000	0.000
116	A	130	GLY	0	0.023	0.018	23.301	0.006	0.006	0.000	0.000	0.000	0.000
117	A	131	GLY	0	0.048	0.014	21.224	0.008	0.008	0.000	0.000	0.000	0.000
118	A	132	ILE	0	0.018	-0.007	15.032	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	133	VAL	0	0.026	0.029	14.367	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	134	SER	0	-0.090	-0.046	16.829	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	135	ILE	0	-0.001	0.008	18.445	0.021	0.021	0.000	0.000	0.000	0.000
122	A	136	LYS	1	0.745	0.858	20.960	0.276	0.276	0.000	0.000	0.000	0.000
123	A	137	GLU	-1	-0.745	-0.885	23.188	-0.245	-0.245	0.000	0.000	0.000	0.000
124	A	138	GLN	0	-0.027	0.013	22.469	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	139	TRP	0	-0.001	-0.024	24.159	0.018	0.018	0.000	0.000	0.000	0.000
126	A	140	ALA	0	0.000	0.007	28.068	0.017	0.017	0.000	0.000	0.000	0.000
127	A	141	PRO	0	-0.002	-0.006	28.828	0.016	0.016	0.000	0.000	0.000	0.000
128	A	142	ILE	0	0.001	0.013	31.953	0.010	0.010	0.000	0.000	0.000	0.000
129	A	143	LEU	0	-0.008	0.001	31.829	0.007	0.007	0.000	0.000	0.000	0.000
130	A	144	PRO	0	0.032	0.012	35.252	0.008	0.008	0.000	0.000	0.000	0.000
131	A	145	GLU	-1	-0.805	-0.890	37.698	-0.112	-0.112	0.000	0.000	0.000	0.000
132	A	146	LEU	0	-0.007	0.001	33.973	0.006	0.006	0.000	0.000	0.000	0.000
133	A	147	ALA	0	0.022	0.017	38.476	0.006	0.006	0.000	0.000	0.000	0.000
134	A	148	ARG	1	0.793	0.873	40.774	0.107	0.107	0.000	0.000	0.000	0.000
135	A	149	TYR	0	-0.040	-0.024	40.315	0.002	0.002	0.000	0.000	0.000	0.000
136	A	150	GLY	0	-0.005	0.003	43.256	0.002	0.002	0.000	0.000	0.000	0.000
137	A	151	PHE	0	-0.006	-0.006	39.166	0.002	0.002	0.000	0.000	0.000	0.000
138	A	152	ALA	0	0.022	0.021	39.173	0.001	0.001	0.000	0.000	0.000	0.000
139	A	153	ALA	0	-0.002	0.003	35.486	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	154	VAL	0	0.014	-0.015	30.821	0.002	0.002	0.000	0.000	0.000	0.000
141	A	155	VAL	0	-0.017	0.005	27.345	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	156	THR	0	-0.003	-0.033	25.523	0.000	0.000	0.000	0.000	0.000	0.000
143	A	157	GLU	-1	-0.740	-0.864	20.900	-0.322	-0.322	0.000	0.000	0.000	0.000
144	A	158	MET	0	0.006	0.017	18.994	0.018	0.018	0.000	0.000	0.000	0.000
145	A	159	PRO	0	-0.017	-0.011	18.051	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.087	0.052	14.542	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	161	VAL	0	-0.072	-0.030	14.399	-0.100	-0.100	0.000	0.000	0.000	0.000
148	A	162	GLY	0	0.006	-0.015	16.694	0.060	0.060	0.000	0.000	0.000	0.000
149	A	163	GLU	-1	-0.854	-0.929	17.601	-0.222	-0.222	0.000	0.000	0.000	0.000
150	A	164	ASN	0	-0.045	-0.023	19.451	0.059	0.059	0.000	0.000	0.000	0.000
151	A	165	GLU	-1	-0.851	-0.924	17.299	-0.145	-0.145	0.000	0.000	0.000	0.000
152	A	166	LEU	0	-0.060	-0.012	17.112	0.014	0.014	0.000	0.000	0.000	0.000
153	A	167	ARG	1	0.873	0.923	14.074	0.033	0.033	0.000	0.000	0.000	0.000
154	A	168	TYR	0	0.010	-0.003	15.595	0.028	0.028	0.000	0.000	0.000	0.000
155	A	169	ASP	-1	-0.803	-0.902	16.340	-0.143	-0.143	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.001	-0.005	18.764	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.884	-0.933	21.928	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	172	SER	0	-0.027	-0.037	20.753	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	173	ALA	0	-0.004	0.003	23.196	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	174	ALA	0	0.016	0.003	26.541	0.003	0.003	0.000	0.000	0.000	0.000
161	A	175	LEU	0	-0.021	-0.004	23.537	0.007	0.007	0.000	0.000	0.000	0.000
162	A	176	PHE	0	0.002	-0.017	26.820	0.004	0.004	0.000	0.000	0.000	0.000
163	A	177	GLY	0	0.068	0.040	30.186	0.004	0.004	0.000	0.000	0.000	0.000
164	A	178	VAL	0	0.013	0.008	28.796	0.004	0.004	0.000	0.000	0.000	0.000
165	A	179	LEU	0	-0.041	-0.022	27.518	0.003	0.003	0.000	0.000	0.000	0.000
166	A	180	LEU	0	-0.004	0.003	31.362	0.003	0.003	0.000	0.000	0.000	0.000
167	A	181	ASP	-1	-0.825	-0.898	34.192	-0.057	-0.057	0.000	0.000	0.000	0.000
168	A	182	ALA	0	-0.042	-0.016	32.793	0.005	0.005	0.000	0.000	0.000	0.000
169	A	183	VAL	0	-0.026	-0.014	34.871	0.000	0.000	0.000	0.000	0.000	0.000
170	A	184	ALA	0	-0.002	0.006	37.530	0.002	0.002	0.000	0.000	0.000	0.000
171	A	185	GLU	-1	-0.867	-0.929	40.136	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	186	ARG	1	0.741	0.820	37.769	0.074	0.074	0.000	0.000	0.000	0.000
173	A	187	ALA	0	0.070	0.036	40.177	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	188	ASP	-1	-0.805	-0.880	42.147	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	189	THR	0	-0.014	-0.024	38.254	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	190	SER	0	-0.081	-0.060	39.907	0.000	0.000	0.000	0.000	0.000	0.000
177	A	191	ARG	1	0.823	0.900	41.821	0.070	0.070	0.000	0.000	0.000	0.000
178	A	192	ALA	0	0.035	0.028	36.116	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	193	TYR	0	-0.017	-0.008	36.801	0.004	0.004	0.000	0.000	0.000	0.000
180	A	194	ALA	0	0.021	0.006	31.415	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	195	MET	0	-0.006	0.010	31.041	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	196	ALA	0	0.025	0.018	27.794	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	197	LEU	0	0.020	0.018	26.120	0.002	0.002	0.000	0.000	0.000	0.000
184	A	198	SER	0	0.017	0.016	22.814	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	199	PHE	0	0.029	-0.008	19.054	0.017	0.017	0.000	0.000	0.000	0.000
186	A	200	SER	0	0.025	0.017	22.286	0.023	0.023	0.000	0.000	0.000	0.000
187	A	201	GLY	0	0.046	0.017	24.210	0.021	0.021	0.000	0.000	0.000	0.000
188	A	202	HIS	0	-0.056	-0.020	23.680	0.005	0.005	0.000	0.000	0.000	0.000
189	A	203	LEU	0	0.010	0.006	21.782	0.017	0.017	0.000	0.000	0.000	0.000
190	A	204	ALA	0	0.012	0.011	26.058	0.018	0.018	0.000	0.000	0.000	0.000
191	A	205	LEU	0	-0.037	-0.031	29.407	0.015	0.015	0.000	0.000	0.000	0.000
192	A	206	ARG	1	0.818	0.896	26.599	0.121	0.121	0.000	0.000	0.000	0.000
193	A	207	ALA	0	0.021	0.022	29.780	0.011	0.011	0.000	0.000	0.000	0.000
194	A	208	ALA	0	0.032	0.014	31.367	0.011	0.011	0.000	0.000	0.000	0.000
195	A	209	PRO	0	-0.089	-0.041	33.631	0.007	0.007	0.000	0.000	0.000	0.000
196	A	210	SER	0	-0.102	-0.054	33.327	0.007	0.007	0.000	0.000	0.000	0.000
197	A	211	GLU	-1	-0.784	-0.875	34.062	-0.066	-0.066	0.000	0.000	0.000	0.000
198	A	212	PRO	0	0.005	-0.003	36.097	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.757	0.857	36.108	0.068	0.068	0.000	0.000	0.000	0.000
200	A	214	LEU	0	-0.036	-0.004	32.636	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	215	ARG	1	0.862	0.916	37.221	0.075	0.075	0.000	0.000	0.000	0.000
202	A	216	GLY	0	0.038	0.007	37.922	0.003	0.003	0.000	0.000	0.000	0.000
203	A	217	ILE	0	-0.036	-0.004	31.988	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	218	VAL	0	-0.013	-0.016	33.402	0.004	0.004	0.000	0.000	0.000	0.000
205	A	219	THR	0	-0.022	-0.040	28.373	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	220	ALA	0	-0.006	-0.014	28.524	0.010	0.010	0.000	0.000	0.000	0.000
207	A	221	GLY	0	0.081	0.053	26.502	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	222	ALA	0	-0.021	0.008	24.966	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	223	PRO	0	0.011	0.038	21.974	0.017	0.017	0.000	0.000	0.000	0.000
210	A	224	VAL	0	-0.045	-0.037	25.045	0.011	0.011	0.000	0.000	0.000	0.000
211	A	225	ALA	0	-0.014	-0.029	26.590	0.006	0.006	0.000	0.000	0.000	0.000
212	A	226	ALA	0	0.039	0.035	25.648	0.000	0.000	0.000	0.000	0.000	0.000
213	A	227	PHE	0	0.029	0.015	17.939	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	228	PHE	0	-0.012	0.003	20.631	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	229	THR	0	-0.062	-0.057	21.593	0.011	0.011	0.000	0.000	0.000	0.000
216	A	230	ASP	-1	-0.874	-0.930	23.745	-0.145	-0.145	0.000	0.000	0.000	0.000
217	A	231	LYS	1	0.853	0.906	18.346	0.144	0.144	0.000	0.000	0.000	0.000
218	A	232	GLU	-1	-0.921	-0.943	21.007	-0.146	-0.146	0.000	0.000	0.000	0.000
219	A	233	TRP	0	-0.032	-0.036	21.944	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	234	GLN	0	-0.051	-0.054	17.964	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	235	ALA	0	-0.051	-0.015	17.613	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	236	ALA	0	-0.020	-0.004	18.680	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	237	VAL	0	-0.062	-0.016	16.218	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.008	0.007	16.322	-0.031	-0.031	0.000	0.000	0.000	0.000
225	A	239	ARG	1	0.880	0.909	6.249	1.164	1.164	0.000	0.000	0.000	0.000
226	A	240	VAL	0	0.006	-0.003	10.643	-0.131	-0.131	0.000	0.000	0.000	0.000
227	A	241	THR	0	-0.004	0.016	11.656	-0.101	-0.101	0.000	0.000	0.000	0.000
228	A	242	VAL	0	0.009	0.014	11.061	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	243	ASP	-1	-0.767	-0.868	6.690	-1.579	-1.579	0.000	0.000	0.000	0.000
230	A	244	THR	0	-0.047	-0.044	8.502	-0.205	-0.205	0.000	0.000	0.000	0.000
231	A	245	LEU	0	0.003	0.005	10.988	0.039	0.039	0.000	0.000	0.000	0.000
232	A	246	ALA	0	-0.026	0.007	7.853	0.078	0.078	0.000	0.000	0.000	0.000
233	A	247	ARG	1	0.922	0.957	4.735	2.421	2.502	-0.001	-0.001	-0.079	0.000
234	A	248	LEU	0	-0.047	-0.016	8.612	0.190	0.190	0.000	0.000	0.000	0.000
235	A	249	THR	0	-0.055	-0.029	12.283	0.133	0.133	0.000	0.000	0.000	0.000
236	A	250	GLN	0	-0.058	-0.026	9.251	0.191	0.191	0.000	0.000	0.000	0.000
237	A	251	THR	0	-0.020	-0.005	8.440	0.177	0.177	0.000	0.000	0.000	0.000
238	A	252	THR	0	0.013	0.006	4.836	-0.338	-0.338	0.000	0.000	0.000	0.000
239	A	253	PRO	0	0.069	0.023	6.019	0.206	0.206	0.000	0.000	0.000	0.000
240	A	254	ALA	0	-0.026	-0.004	8.506	0.086	0.086	0.000	0.000	0.000	0.000
241	A	255	THR	0	0.000	-0.016	9.197	0.070	0.070	0.000	0.000	0.000	0.000
242	A	256	VAL	0	0.007	0.016	10.987	0.074	0.074	0.000	0.000	0.000	0.000
243	A	257	PHE	0	0.064	0.011	12.667	0.042	0.042	0.000	0.000	0.000	0.000
244	A	258	ASP	-1	-0.882	-0.922	15.201	-0.071	-0.071	0.000	0.000	0.000	0.000
245	A	259	HIS	0	-0.080	-0.025	14.004	0.069	0.069	0.000	0.000	0.000	0.000
246	A	260	VAL	0	0.033	0.006	15.965	0.023	0.023	0.000	0.000	0.000	0.000
247	A	261	ARG	1	0.908	0.963	18.472	0.079	0.079	0.000	0.000	0.000	0.000
248	A	262	ASN	0	-0.041	-0.037	21.021	0.005	0.005	0.000	0.000	0.000	0.000
249	A	263	TRP	0	-0.019	0.005	17.092	0.003	0.003	0.000	0.000	0.000	0.000
250	A	264	ALA	0	0.010	0.027	23.652	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	265	LEU	0	-0.043	-0.009	26.117	0.015	0.015	0.000	0.000	0.000	0.000
252	A	266	THR	0	0.001	-0.032	29.438	0.002	0.002	0.000	0.000	0.000	0.000
253	A	267	PRO	0	0.033	-0.001	32.361	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	268	GLN	0	0.013	-0.002	35.834	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	269	ASP	-1	-0.772	-0.844	31.704	-0.083	-0.083	0.000	0.000	0.000	0.000
256	A	270	LEU	0	-0.006	0.003	32.171	0.000	0.000	0.000	0.000	0.000	0.000
257	A	271	ALA	0	0.046	0.029	35.681	0.001	0.001	0.000	0.000	0.000	0.000
258	A	272	GLY	0	-0.005	-0.005	37.554	0.007	0.007	0.000	0.000	0.000	0.000
259	A	273	VAL	0	-0.003	0.005	34.574	0.003	0.003	0.000	0.000	0.000	0.000
260	A	274	ARG	1	0.806	0.893	37.665	0.060	0.060	0.000	0.000	0.000	0.000
261	A	275	ILE	0	-0.024	-0.002	36.063	0.004	0.004	0.000	0.000	0.000	0.000
262	A	276	PRO	0	0.025	0.029	39.644	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	277	VAL	0	-0.010	-0.010	34.375	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	278	ALA	0	-0.027	-0.004	35.919	0.003	0.003	0.000	0.000	0.000	0.000
265	A	279	TYR	0	-0.017	-0.042	28.242	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	280	VAL	0	-0.012	0.002	31.834	0.008	0.008	0.000	0.000	0.000	0.000
267	A	281	ALA	0	-0.017	-0.017	30.786	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	282	SER	0	0.007	-0.012	28.587	0.003	0.003	0.000	0.000	0.000	0.000
269	A	283	GLY	0	-0.015	-0.023	30.181	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	284	ARG	1	0.837	0.913	29.464	0.192	0.192	0.000	0.000	0.000	0.000
271	A	285	ASP	-1	-0.801	-0.881	24.694	-0.288	-0.288	0.000	0.000	0.000	0.000
272	A	286	GLU	-1	-0.780	-0.897	21.715	-0.289	-0.289	0.000	0.000	0.000	0.000
273	A	287	ILE	0	-0.028	-0.015	18.785	-0.026	-0.026	0.000	0.000	0.000	0.000
274	A	288	ILE	0	-0.049	-0.028	21.878	0.004	0.004	0.000	0.000	0.000	0.000
275	A	289	PRO	0	0.044	0.050	24.083	0.013	0.013	0.000	0.000	0.000	0.000
276	A	290	PRO	0	0.038	-0.009	26.910	0.010	0.010	0.000	0.000	0.000	0.000
277	A	291	ALA	0	0.016	0.002	29.834	0.009	0.009	0.000	0.000	0.000	0.000
278	A	292	ASP	-1	-0.697	-0.837	26.272	-0.172	-0.172	0.000	0.000	0.000	0.000
279	A	293	PRO	0	0.014	-0.005	29.538	0.010	0.010	0.000	0.000	0.000	0.000
280	A	294	ALA	0	-0.053	-0.025	32.380	0.009	0.009	0.000	0.000	0.000	0.000
281	A	295	MET	0	0.012	0.023	32.142	0.006	0.006	0.000	0.000	0.000	0.000
282	A	296	LEU	0	0.002	0.002	31.096	0.007	0.007	0.000	0.000	0.000	0.000
283	A	297	ARG	1	0.914	0.957	34.848	0.133	0.133	0.000	0.000	0.000	0.000
284	A	298	THR	0	-0.069	-0.028	37.650	0.007	0.007	0.000	0.000	0.000	0.000
285	A	299	HIS	0	-0.014	-0.025	36.367	0.003	0.003	0.000	0.000	0.000	0.000
286	A	300	VAL	0	-0.041	-0.001	35.295	0.003	0.003	0.000	0.000	0.000	0.000
287	A	301	ARG	1	0.853	0.916	38.530	0.063	0.063	0.000	0.000	0.000	0.000
288	A	302	ASP	-1	-0.828	-0.893	40.956	-0.080	-0.080	0.000	0.000	0.000	0.000
289	A	303	PHE	0	0.039	0.017	34.460	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	304	ARG	1	0.787	0.865	38.747	0.095	0.095	0.000	0.000	0.000	0.000
291	A	305	THR	0	-0.027	-0.037	35.460	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	306	ILE	0	0.009	0.016	36.060	0.007	0.007	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.038	-0.040	33.956	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	308	HIS	0	0.068	0.055	33.271	0.000	0.000	0.000	0.000	0.000	0.000
295	A	309	ASP	-1	-0.847	-0.917	33.625	-0.162	-0.162	0.000	0.000	0.000	0.000
296	A	310	ASP	-1	-0.813	-0.908	30.103	-0.211	-0.211	0.000	0.000	0.000	0.000
297	A	311	VAL	0	-0.009	0.005	25.567	0.007	0.007	0.000	0.000	0.000	0.000
298	A	312	HIS	0	-0.072	-0.062	21.704	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	313	GLY	0	-0.015	-0.003	24.945	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	314	SER	0	-0.059	-0.019	26.420	0.008	0.008	0.000	0.000	0.000	0.000
301	A	315	PRO	0	0.026	0.024	25.949	0.012	0.012	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.035	-0.010	28.648	0.006	0.006	0.000	0.000	0.000	0.000
303	A	317	HIS	0	-0.061	-0.045	32.002	0.022	0.022	0.000	0.000	0.000	0.000
304	A	318	PHE	0	0.022	0.020	29.460	0.009	0.009	0.000	0.000	0.000	0.000
305	A	319	PRO	0	0.032	0.001	32.414	0.005	0.005	0.000	0.000	0.000	0.000
306	A	320	HIS	0	0.043	0.029	35.926	0.006	0.006	0.000	0.000	0.000	0.000
307	A	321	THR	0	0.055	0.021	31.093	0.011	0.011	0.000	0.000	0.000	0.000
308	A	322	ARG	1	0.884	0.957	32.157	0.167	0.167	0.000	0.000	0.000	0.000
309	A	323	LEU	0	0.025	0.011	35.080	0.005	0.005	0.000	0.000	0.000	0.000
310	A	324	TRP	0	0.018	0.012	35.816	0.003	0.003	0.000	0.000	0.000	0.000
311	A	325	THR	0	-0.012	-0.038	33.185	0.004	0.004	0.000	0.000	0.000	0.000
312	A	326	LEU	0	-0.032	-0.003	36.537	0.002	0.002	0.000	0.000	0.000	0.000
313	A	327	ALA	0	0.059	0.021	38.625	0.006	0.006	0.000	0.000	0.000	0.000
314	A	328	GLN	0	0.025	0.020	38.490	0.006	0.006	0.000	0.000	0.000	0.000
315	A	329	VAL	0	0.021	0.015	37.175	0.005	0.005	0.000	0.000	0.000	0.000
316	A	330	LEU	0	-0.011	0.011	39.498	0.006	0.006	0.000	0.000	0.000	0.000
317	A	331	GLU	-1	-0.933	-0.947	42.972	-0.078	-0.078	0.000	0.000	0.000	0.000
318	A	332	MET	0	0.012	0.019	37.895	0.004	0.004	0.000	0.000	0.000	0.000
319	A	333	SER	0	-0.062	-0.045	41.780	0.005	0.005	0.000	0.000	0.000	0.000
320	A	334	GLY	0	-0.019	0.004	43.637	0.004	0.004	0.000	0.000	0.000	0.000
321	A	335	ALA	0	-0.004	0.006	44.801	0.003	0.003	0.000	0.000	0.000	0.000
322	A	336	ASP	-1	-0.774	-0.869	46.929	-0.065	-0.065	0.000	0.000	0.000	0.000
323	A	337	PRO	0	0.046	0.004	49.271	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	338	ARG	1	0.831	0.898	51.404	0.062	0.062	0.000	0.000	0.000	0.000
325	A	339	HIS	0	0.000	0.001	46.052	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	340	ARG	1	0.868	0.920	46.190	0.078	0.078	0.000	0.000	0.000	0.000
327	A	341	ALA	0	0.020	0.015	47.503	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	342	ALA	0	-0.023	-0.006	47.572	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	343	VAL	0	-0.008	-0.001	42.127	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.828	-0.909	44.537	-0.091	-0.091	0.000	0.000	0.000	0.000
331	A	345	GLY	0	-0.027	-0.003	46.571	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	346	ALA	0	-0.043	-0.016	43.825	0.000	0.000	0.000	0.000	0.000	0.000
333	A	347	LEU	0	-0.106	-0.050	40.842	-0.006	-0.006	0.000	0.000	0.000	0.000

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