FMO DATABASE

FMODB ID: N99JQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5121864.971246
FMO2-HF: Nuclear repulsion	4994396.994039
FMO2-HF: Total energy	-127467.977207
FMO2-MP2: Total energy	-127843.661751

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.
-19.056	-9.168	3.715	-4.673	-8.931	-0.03

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 : -0.056 / q_NPA : -0.037

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	-0.017	0.018	3.168	-6.228	-1.185	0.761	-2.292	-3.513	0.002
4	A	-1	PRO	0	0.036	0.008	2.775	-4.388	-2.880	0.721	-0.648	-1.581	-0.011
5	A	0	MET	0	-0.036	-0.022	2.240	-7.420	-4.384	2.236	-1.719	-3.553	-0.021
6	A	1	SER	0	-0.070	-0.019	4.054	0.896	1.049	-0.001	0.000	-0.153	0.000
7	A	2	ASN	0	-0.052	-0.042	6.612	0.346	0.346	0.000	0.000	0.000	0.000
8	A	3	ASP	-1	-0.828	-0.917	9.214	-0.558	-0.558	0.000	0.000	0.000	0.000
9	A	4	VAL	0	0.015	-0.007	12.204	0.035	0.035	0.000	0.000	0.000	0.000
10	A	5	ALA	0	-0.055	-0.026	14.700	0.058	0.058	0.000	0.000	0.000	0.000
11	A	6	GLU	-1	-0.807	-0.922	14.431	-0.660	-0.660	0.000	0.000	0.000	0.000
12	A	7	LEU	0	-0.041	-0.016	11.926	0.012	0.012	0.000	0.000	0.000	0.000
13	A	8	LYS	1	0.826	0.900	15.847	0.525	0.525	0.000	0.000	0.000	0.000
14	A	9	GLN	0	-0.034	0.015	19.207	0.033	0.033	0.000	0.000	0.000	0.000
15	A	10	TYR	0	-0.023	-0.004	18.578	0.048	0.048	0.000	0.000	0.000	0.000
16	A	30	ILE	0	-0.035	-0.029	17.279	0.014	0.014	0.000	0.000	0.000	0.000
17	A	31	ASP	-1	-0.817	-0.858	17.671	-0.365	-0.365	0.000	0.000	0.000	0.000
18	A	32	ASP	-1	-0.843	-0.916	12.706	-0.734	-0.734	0.000	0.000	0.000	0.000
19	A	33	ASP	-1	-0.757	-0.870	9.290	-1.566	-1.566	0.000	0.000	0.000	0.000
20	A	34	GLY	0	0.017	0.018	9.588	-0.267	-0.267	0.000	0.000	0.000	0.000
21	A	35	ASP	-1	-0.928	-0.974	10.870	-0.734	-0.734	0.000	0.000	0.000	0.000
22	A	36	GLY	0	0.045	0.031	13.019	0.119	0.119	0.000	0.000	0.000	0.000
23	A	37	PRO	0	-0.024	-0.019	16.070	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	38	ARG	1	0.806	0.858	18.371	0.359	0.359	0.000	0.000	0.000	0.000
25	A	39	SER	0	0.033	0.032	13.876	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	40	TRP	0	0.048	-0.001	13.915	0.095	0.095	0.000	0.000	0.000	0.000
27	A	41	THR	0	0.019	0.007	13.366	0.031	0.031	0.000	0.000	0.000	0.000
28	A	42	THR	0	-0.013	-0.006	15.498	0.098	0.098	0.000	0.000	0.000	0.000
29	A	43	GLN	0	-0.073	-0.052	18.150	0.080	0.080	0.000	0.000	0.000	0.000
30	A	44	TRP	0	-0.001	0.015	17.566	0.075	0.075	0.000	0.000	0.000	0.000
31	A	45	ILE	0	0.025	0.011	17.192	0.037	0.037	0.000	0.000	0.000	0.000
32	A	46	ARG	1	0.910	0.963	21.025	0.360	0.360	0.000	0.000	0.000	0.000
33	A	47	ALA	0	0.008	0.016	23.611	0.027	0.027	0.000	0.000	0.000	0.000
34	A	48	GLY	0	0.045	-0.001	23.840	0.021	0.021	0.000	0.000	0.000	0.000
35	A	49	GLU	-1	-0.892	-0.922	25.129	-0.228	-0.228	0.000	0.000	0.000	0.000
36	A	50	GLU	-1	-0.860	-0.916	26.870	-0.179	-0.179	0.000	0.000	0.000	0.000
37	A	51	ARG	1	0.777	0.880	28.554	0.214	0.214	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.833	-0.890	27.467	-0.199	-0.199	0.000	0.000	0.000	0.000
39	A	53	GLN	0	-0.085	-0.049	29.743	0.026	0.026	0.000	0.000	0.000	0.000
40	A	54	ALA	0	-0.036	-0.007	32.804	0.012	0.012	0.000	0.000	0.000	0.000
41	A	55	GLY	0	-0.015	-0.004	34.034	0.008	0.008	0.000	0.000	0.000	0.000
42	A	56	ASP	-1	-0.811	-0.888	32.919	-0.188	-0.188	0.000	0.000	0.000	0.000
43	A	57	LEU	0	0.018	-0.014	30.738	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	58	LEU	0	0.011	0.029	29.311	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	59	ALA	0	0.043	0.029	28.627	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	60	ALA	0	-0.003	0.004	26.817	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	61	THR	0	-0.014	-0.035	24.938	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	62	THR	0	-0.017	-0.005	23.683	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	63	PHE	0	-0.020	-0.011	22.627	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	64	TYR	0	0.012	-0.017	20.647	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	65	ASN	0	0.030	0.012	19.072	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	66	MET	0	0.004	0.003	18.000	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	67	ALA	0	0.006	0.002	16.812	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	68	ARG	1	0.816	0.901	14.153	0.531	0.531	0.000	0.000	0.000	0.000
55	A	69	PHE	0	-0.027	0.028	13.266	-0.117	-0.117	0.000	0.000	0.000	0.000
56	A	70	PRO	0	0.033	0.014	10.397	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	71	PHE	0	0.019	-0.031	6.732	0.088	0.088	0.000	0.000	0.000	0.000
58	A	72	VAL	0	0.000	0.013	10.083	-0.167	-0.167	0.000	0.000	0.000	0.000
59	A	73	ASP	-1	-0.787	-0.871	5.521	-2.712	-2.712	0.000	0.000	0.000	0.000
60	A	74	SER	0	0.037	0.003	6.553	-0.144	-0.144	0.000	0.000	0.000	0.000
61	A	75	PRO	0	0.035	0.001	9.214	0.123	0.123	0.000	0.000	0.000	0.000
62	A	76	GLY	0	0.041	0.029	12.500	0.079	0.079	0.000	0.000	0.000	0.000
63	A	77	ARG	1	0.808	0.892	8.910	1.568	1.568	0.000	0.000	0.000	0.000
64	A	78	ALA	0	-0.006	-0.012	13.036	0.080	0.080	0.000	0.000	0.000	0.000
65	A	79	GLU	-1	-0.892	-0.938	14.574	-0.294	-0.294	0.000	0.000	0.000	0.000
66	A	80	ALA	0	0.030	0.018	16.297	0.051	0.051	0.000	0.000	0.000	0.000
67	A	81	LEU	0	0.023	0.014	16.247	0.042	0.042	0.000	0.000	0.000	0.000
68	A	82	ARG	1	0.958	0.978	18.284	0.274	0.274	0.000	0.000	0.000	0.000
69	A	83	ARG	1	0.765	0.838	20.720	0.336	0.336	0.000	0.000	0.000	0.000
70	A	84	CYS	0	-0.037	-0.004	21.170	0.030	0.030	0.000	0.000	0.000	0.000
71	A	85	VAL	0	-0.002	0.010	21.851	0.034	0.034	0.000	0.000	0.000	0.000
72	A	86	ALA	0	-0.041	-0.024	24.331	0.029	0.029	0.000	0.000	0.000	0.000
73	A	87	VAL	0	-0.010	-0.003	25.866	0.024	0.024	0.000	0.000	0.000	0.000
74	A	88	PHE	0	0.076	0.045	27.061	0.017	0.017	0.000	0.000	0.000	0.000
75	A	89	ASP	-1	-0.775	-0.875	28.421	-0.129	-0.129	0.000	0.000	0.000	0.000
76	A	90	ARG	1	0.825	0.894	30.290	0.182	0.182	0.000	0.000	0.000	0.000
77	A	91	TRP	0	0.067	0.021	31.777	0.008	0.008	0.000	0.000	0.000	0.000
78	A	92	ARG	1	0.878	0.950	31.852	0.147	0.147	0.000	0.000	0.000	0.000
79	A	93	ARG	1	0.794	0.902	32.668	0.136	0.136	0.000	0.000	0.000	0.000
80	A	94	THR	0	-0.082	-0.048	36.505	0.009	0.009	0.000	0.000	0.000	0.000
81	A	95	VAL	0	-0.003	0.001	36.796	0.005	0.005	0.000	0.000	0.000	0.000
82	A	96	PRO	0	-0.012	-0.006	38.752	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	97	GLY	0	0.002	-0.005	40.234	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	98	ILE	0	-0.031	-0.007	33.422	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.820	-0.867	35.329	-0.092	-0.092	0.000	0.000	0.000	0.000
86	A	100	ARG	1	0.872	0.941	26.999	0.163	0.163	0.000	0.000	0.000	0.000
87	A	101	LEU	0	-0.018	-0.002	30.845	0.012	0.012	0.000	0.000	0.000	0.000
88	A	102	GLU	-1	-0.806	-0.896	26.640	-0.153	-0.153	0.000	0.000	0.000	0.000
89	A	103	LEU	0	-0.001	0.011	27.647	0.015	0.015	0.000	0.000	0.000	0.000
90	A	104	ARG	1	0.943	0.982	23.296	0.028	0.028	0.000	0.000	0.000	0.000
91	A	105	LEU	0	0.012	-0.002	24.759	0.014	0.014	0.000	0.000	0.000	0.000
92	A	106	PRO	0	-0.014	-0.015	24.431	0.004	0.004	0.000	0.000	0.000	0.000
93	A	107	GLY	0	0.008	0.001	20.901	0.017	0.017	0.000	0.000	0.000	0.000
94	A	108	GLY	0	0.030	0.020	19.599	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	109	VAL	0	-0.080	-0.051	21.479	0.011	0.011	0.000	0.000	0.000	0.000
96	A	110	VAL	0	0.033	0.026	22.057	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	111	ARG	1	0.746	0.837	23.872	0.200	0.200	0.000	0.000	0.000	0.000
98	A	112	ALA	0	0.005	0.003	25.494	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	113	TRP	0	-0.073	-0.046	26.543	0.023	0.023	0.000	0.000	0.000	0.000
100	A	114	ALA	0	0.021	0.003	30.703	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	115	ALA	0	0.036	0.023	34.204	0.002	0.002	0.000	0.000	0.000	0.000
102	A	116	GLY	0	0.017	0.005	37.579	0.000	0.000	0.000	0.000	0.000	0.000
103	A	117	LEU	0	-0.013	0.000	36.646	0.004	0.004	0.000	0.000	0.000	0.000
104	A	118	SER	0	-0.023	-0.024	41.004	0.003	0.003	0.000	0.000	0.000	0.000
105	A	119	THR	0	0.034	0.023	44.541	0.000	0.000	0.000	0.000	0.000	0.000
106	A	120	THR	0	-0.032	-0.013	46.576	0.002	0.002	0.000	0.000	0.000	0.000
107	A	121	GLU	-1	-0.868	-0.916	47.418	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	122	ARG	1	0.829	0.905	44.644	0.057	0.057	0.000	0.000	0.000	0.000
109	A	123	ARG	1	0.788	0.890	42.455	0.089	0.089	0.000	0.000	0.000	0.000
110	A	124	PRO	0	0.037	0.034	41.767	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	125	VAL	0	0.045	0.022	35.688	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	126	LEU	0	-0.058	-0.022	34.775	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	127	LEU	0	0.017	0.006	31.156	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	128	MET	0	-0.053	-0.026	28.813	0.001	0.001	0.000	0.000	0.000	0.000
115	A	129	THR	0	0.007	-0.002	24.789	0.000	0.000	0.000	0.000	0.000	0.000
116	A	130	GLY	0	0.025	0.012	23.676	0.009	0.009	0.000	0.000	0.000	0.000
117	A	131	GLY	0	0.035	0.009	21.229	0.009	0.009	0.000	0.000	0.000	0.000
118	A	132	ILE	0	0.035	0.007	14.850	0.002	0.002	0.000	0.000	0.000	0.000
119	A	133	VAL	0	0.039	0.029	14.554	-0.069	-0.069	0.000	0.000	0.000	0.000
120	A	134	SER	0	-0.093	-0.049	16.920	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	135	ILE	0	0.001	0.009	18.377	0.008	0.008	0.000	0.000	0.000	0.000
122	A	136	LYS	1	0.765	0.863	20.983	0.315	0.315	0.000	0.000	0.000	0.000
123	A	137	GLU	-1	-0.783	-0.903	23.277	-0.272	-0.272	0.000	0.000	0.000	0.000
124	A	138	GLN	0	-0.028	0.005	22.989	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	139	TRP	0	0.015	-0.018	24.585	0.022	0.022	0.000	0.000	0.000	0.000
126	A	140	ALA	0	0.003	0.015	28.175	0.018	0.018	0.000	0.000	0.000	0.000
127	A	141	PRO	0	0.018	0.008	29.073	0.016	0.016	0.000	0.000	0.000	0.000
128	A	142	ILE	0	-0.003	0.003	32.173	0.011	0.011	0.000	0.000	0.000	0.000
129	A	143	LEU	0	-0.025	-0.006	32.045	0.009	0.009	0.000	0.000	0.000	0.000
130	A	144	PRO	0	0.042	0.021	35.289	0.009	0.009	0.000	0.000	0.000	0.000
131	A	145	GLU	-1	-0.836	-0.908	37.926	-0.125	-0.125	0.000	0.000	0.000	0.000
132	A	146	LEU	0	-0.015	-0.007	34.080	0.006	0.006	0.000	0.000	0.000	0.000
133	A	147	ALA	0	0.028	0.016	38.624	0.006	0.006	0.000	0.000	0.000	0.000
134	A	148	ARG	1	0.814	0.895	40.742	0.118	0.118	0.000	0.000	0.000	0.000
135	A	149	TYR	0	-0.053	-0.029	40.692	0.003	0.003	0.000	0.000	0.000	0.000
136	A	150	GLY	0	-0.013	-0.005	43.598	0.003	0.003	0.000	0.000	0.000	0.000
137	A	151	PHE	0	-0.011	-0.002	39.155	0.002	0.002	0.000	0.000	0.000	0.000
138	A	152	ALA	0	0.007	0.010	38.902	0.000	0.000	0.000	0.000	0.000	0.000
139	A	153	ALA	0	-0.006	0.008	35.364	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	154	VAL	0	0.036	0.002	30.736	0.001	0.001	0.000	0.000	0.000	0.000
141	A	155	VAL	0	-0.020	0.002	27.390	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	156	THR	0	0.011	-0.023	25.329	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	157	GLU	-1	-0.757	-0.875	20.883	-0.366	-0.366	0.000	0.000	0.000	0.000
144	A	158	MET	0	0.004	0.020	19.058	0.023	0.023	0.000	0.000	0.000	0.000
145	A	159	PRO	0	-0.015	-0.008	18.001	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.087	0.048	14.658	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	161	VAL	0	-0.060	-0.020	14.396	-0.103	-0.103	0.000	0.000	0.000	0.000
148	A	162	GLY	0	0.001	-0.010	16.425	0.063	0.063	0.000	0.000	0.000	0.000
149	A	163	GLU	-1	-0.836	-0.924	17.332	-0.264	-0.264	0.000	0.000	0.000	0.000
150	A	164	ASN	0	-0.076	-0.037	19.356	0.058	0.058	0.000	0.000	0.000	0.000
151	A	165	GLU	-1	-0.841	-0.928	17.480	-0.204	-0.204	0.000	0.000	0.000	0.000
152	A	166	LEU	0	-0.081	-0.017	17.290	0.013	0.013	0.000	0.000	0.000	0.000
153	A	167	ARG	1	0.881	0.927	13.909	0.065	0.065	0.000	0.000	0.000	0.000
154	A	168	TYR	0	-0.001	-0.006	15.731	0.032	0.032	0.000	0.000	0.000	0.000
155	A	169	ASP	-1	-0.792	-0.907	16.276	-0.162	-0.162	0.000	0.000	0.000	0.000
156	A	170	LEU	0	-0.013	-0.014	18.391	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.888	-0.931	21.579	-0.061	-0.061	0.000	0.000	0.000	0.000
158	A	172	SER	0	-0.022	-0.022	20.685	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	173	ALA	0	-0.001	0.004	23.014	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	174	ALA	0	0.020	0.013	26.364	0.006	0.006	0.000	0.000	0.000	0.000
161	A	175	LEU	0	-0.027	-0.007	23.448	0.007	0.007	0.000	0.000	0.000	0.000
162	A	176	PHE	0	0.005	-0.012	27.056	0.003	0.003	0.000	0.000	0.000	0.000
163	A	177	GLY	0	0.056	0.024	30.004	0.005	0.005	0.000	0.000	0.000	0.000
164	A	178	VAL	0	0.025	0.018	28.548	0.006	0.006	0.000	0.000	0.000	0.000
165	A	179	LEU	0	-0.039	-0.014	27.869	0.002	0.002	0.000	0.000	0.000	0.000
166	A	180	LEU	0	-0.020	-0.010	31.494	0.004	0.004	0.000	0.000	0.000	0.000
167	A	181	ASP	-1	-0.856	-0.925	33.972	-0.069	-0.069	0.000	0.000	0.000	0.000
168	A	182	ALA	0	-0.035	-0.005	32.887	0.006	0.006	0.000	0.000	0.000	0.000
169	A	183	VAL	0	-0.036	-0.023	34.849	0.002	0.002	0.000	0.000	0.000	0.000
170	A	184	ALA	0	0.011	0.013	37.437	0.002	0.002	0.000	0.000	0.000	0.000
171	A	185	GLU	-1	-0.892	-0.947	40.080	-0.049	-0.049	0.000	0.000	0.000	0.000
172	A	186	ARG	1	0.719	0.811	38.083	0.087	0.087	0.000	0.000	0.000	0.000
173	A	187	ALA	0	0.063	0.026	39.904	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	188	ASP	-1	-0.845	-0.905	42.017	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	189	THR	0	0.013	0.003	38.211	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	190	SER	0	-0.097	-0.063	39.888	0.000	0.000	0.000	0.000	0.000	0.000
177	A	191	ARG	1	0.830	0.909	41.783	0.077	0.077	0.000	0.000	0.000	0.000
178	A	192	ALA	0	0.040	0.031	36.180	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	193	TYR	0	0.006	0.005	36.726	0.004	0.004	0.000	0.000	0.000	0.000
180	A	194	ALA	0	0.047	0.037	31.081	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	195	MET	0	-0.020	-0.011	31.256	0.000	0.000	0.000	0.000	0.000	0.000
182	A	196	ALA	0	0.024	0.017	27.611	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	197	LEU	0	0.032	0.019	26.419	0.004	0.004	0.000	0.000	0.000	0.000
184	A	198	SER	0	0.039	0.029	22.326	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	199	PHE	0	0.056	0.001	18.651	0.020	0.020	0.000	0.000	0.000	0.000
186	A	200	SER	0	0.036	0.025	22.373	0.026	0.026	0.000	0.000	0.000	0.000
187	A	201	GLY	0	0.024	0.006	24.300	0.022	0.022	0.000	0.000	0.000	0.000
188	A	202	HIS	0	-0.057	-0.020	23.796	0.007	0.007	0.000	0.000	0.000	0.000
189	A	203	LEU	0	-0.002	-0.004	21.866	0.017	0.017	0.000	0.000	0.000	0.000
190	A	204	ALA	0	0.018	0.009	26.096	0.019	0.019	0.000	0.000	0.000	0.000
191	A	205	LEU	0	-0.032	-0.027	29.395	0.015	0.015	0.000	0.000	0.000	0.000
192	A	206	ARG	1	0.819	0.911	26.340	0.129	0.129	0.000	0.000	0.000	0.000
193	A	207	ALA	0	-0.011	-0.008	29.621	0.012	0.012	0.000	0.000	0.000	0.000
194	A	208	ALA	0	-0.006	-0.006	31.146	0.010	0.010	0.000	0.000	0.000	0.000
195	A	209	PRO	0	-0.062	-0.022	33.394	0.007	0.007	0.000	0.000	0.000	0.000
196	A	210	SER	0	-0.036	-0.015	33.261	0.007	0.007	0.000	0.000	0.000	0.000
197	A	211	GLU	-1	-0.789	-0.881	33.869	-0.079	-0.079	0.000	0.000	0.000	0.000
198	A	212	PRO	0	-0.008	-0.005	36.168	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.807	0.883	35.613	0.079	0.079	0.000	0.000	0.000	0.000
200	A	214	LEU	0	-0.055	-0.020	32.425	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	215	ARG	1	0.892	0.934	37.056	0.081	0.081	0.000	0.000	0.000	0.000
202	A	216	GLY	0	0.031	0.006	37.687	0.004	0.004	0.000	0.000	0.000	0.000
203	A	217	ILE	0	-0.049	-0.008	31.937	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	218	VAL	0	-0.003	-0.010	33.432	0.005	0.005	0.000	0.000	0.000	0.000
205	A	219	THR	0	0.001	-0.029	28.386	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	220	ALA	0	-0.023	-0.022	28.706	0.010	0.010	0.000	0.000	0.000	0.000
207	A	221	GLY	0	0.067	0.042	26.588	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	222	ALA	0	-0.045	0.002	25.201	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	223	PRO	0	0.028	0.044	21.940	0.016	0.016	0.000	0.000	0.000	0.000
210	A	224	VAL	0	-0.052	-0.048	24.970	0.011	0.011	0.000	0.000	0.000	0.000
211	A	225	ALA	0	-0.014	-0.026	26.521	0.006	0.006	0.000	0.000	0.000	0.000
212	A	226	ALA	0	0.067	0.036	25.317	0.000	0.000	0.000	0.000	0.000	0.000
213	A	227	PHE	0	0.014	0.016	17.815	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	228	PHE	0	-0.020	-0.003	20.331	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	229	THR	0	-0.070	-0.055	21.287	0.012	0.012	0.000	0.000	0.000	0.000
216	A	230	ASP	-1	-0.911	-0.935	23.569	-0.126	-0.126	0.000	0.000	0.000	0.000
217	A	231	LYS	1	0.883	0.915	17.842	0.117	0.117	0.000	0.000	0.000	0.000
218	A	232	GLU	-1	-0.921	-0.955	20.817	-0.128	-0.128	0.000	0.000	0.000	0.000
219	A	233	TRP	0	-0.033	-0.029	22.006	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	234	GLN	0	-0.036	-0.047	17.717	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	235	ALA	0	-0.048	-0.010	17.582	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	236	ALA	0	-0.029	-0.014	18.315	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	237	VAL	0	-0.026	0.002	16.371	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	238	PRO	0	0.011	0.010	16.181	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	239	ARG	1	0.884	0.904	6.145	1.042	1.042	0.000	0.000	0.000	0.000
226	A	240	VAL	0	0.014	0.012	10.941	-0.134	-0.134	0.000	0.000	0.000	0.000
227	A	241	THR	0	-0.021	-0.001	11.863	-0.100	-0.100	0.000	0.000	0.000	0.000
228	A	242	VAL	0	0.035	0.015	10.647	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	243	ASP	-1	-0.786	-0.865	7.043	-1.474	-1.474	0.000	0.000	0.000	0.000
230	A	244	THR	0	-0.028	-0.036	8.386	-0.235	-0.235	0.000	0.000	0.000	0.000
231	A	245	LEU	0	-0.007	0.008	10.760	0.035	0.035	0.000	0.000	0.000	0.000
232	A	246	ALA	0	0.002	0.024	7.721	0.085	0.085	0.000	0.000	0.000	0.000
233	A	247	ARG	1	0.921	0.964	4.796	2.573	2.644	-0.001	-0.001	-0.069	0.000
234	A	248	LEU	0	-0.054	-0.027	8.702	0.195	0.195	0.000	0.000	0.000	0.000
235	A	249	THR	0	-0.044	-0.030	12.136	0.118	0.118	0.000	0.000	0.000	0.000
236	A	250	GLN	0	-0.091	-0.036	9.041	0.183	0.183	0.000	0.000	0.000	0.000
237	A	251	THR	0	-0.021	-0.013	8.389	0.178	0.178	0.000	0.000	0.000	0.000
238	A	252	THR	0	-0.016	-0.009	4.621	-0.378	-0.301	-0.001	-0.013	-0.062	0.000
239	A	253	PRO	0	0.086	0.019	5.617	0.180	0.180	0.000	0.000	0.000	0.000
240	A	254	ALA	0	-0.021	-0.004	8.195	0.062	0.062	0.000	0.000	0.000	0.000
241	A	255	THR	0	0.004	-0.008	8.999	0.040	0.040	0.000	0.000	0.000	0.000
242	A	256	VAL	0	-0.013	0.020	10.649	0.055	0.055	0.000	0.000	0.000	0.000
243	A	257	PHE	0	0.069	0.011	12.260	0.037	0.037	0.000	0.000	0.000	0.000
244	A	258	ASP	-1	-0.871	-0.925	15.100	-0.050	-0.050	0.000	0.000	0.000	0.000
245	A	259	HIS	0	-0.049	-0.013	13.704	0.064	0.064	0.000	0.000	0.000	0.000
246	A	260	VAL	0	0.000	0.013	15.775	0.017	0.017	0.000	0.000	0.000	0.000
247	A	261	ARG	1	0.922	0.966	18.260	0.059	0.059	0.000	0.000	0.000	0.000
248	A	262	ASN	0	-0.065	-0.048	20.836	0.003	0.003	0.000	0.000	0.000	0.000
249	A	263	TRP	0	0.002	0.005	17.315	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	264	ALA	0	0.005	0.024	23.396	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	265	LEU	0	-0.023	-0.002	25.854	0.013	0.013	0.000	0.000	0.000	0.000
252	A	266	THR	0	0.004	-0.028	29.158	0.003	0.003	0.000	0.000	0.000	0.000
253	A	267	PRO	0	0.013	-0.002	32.026	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	268	GLN	0	0.011	-0.008	35.619	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	269	ASP	-1	-0.755	-0.850	31.043	-0.086	-0.086	0.000	0.000	0.000	0.000
256	A	270	LEU	0	-0.032	-0.009	31.968	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	271	ALA	0	0.021	0.017	35.385	0.001	0.001	0.000	0.000	0.000	0.000
258	A	272	GLY	0	-0.001	-0.008	37.404	0.005	0.005	0.000	0.000	0.000	0.000
259	A	273	VAL	0	0.021	0.024	34.394	0.001	0.001	0.000	0.000	0.000	0.000
260	A	274	ARG	1	0.770	0.880	37.598	0.063	0.063	0.000	0.000	0.000	0.000
261	A	275	ILE	0	-0.033	-0.003	35.931	0.004	0.004	0.000	0.000	0.000	0.000
262	A	276	PRO	0	0.032	0.028	39.471	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	277	VAL	0	-0.012	-0.005	34.281	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	278	ALA	0	-0.017	0.001	35.962	0.004	0.004	0.000	0.000	0.000	0.000
265	A	279	TYR	0	-0.024	-0.038	28.313	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	280	VAL	0	-0.003	-0.007	31.900	0.009	0.009	0.000	0.000	0.000	0.000
267	A	281	ALA	0	0.008	-0.003	30.945	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	282	SER	0	-0.019	-0.011	28.337	0.004	0.004	0.000	0.000	0.000	0.000
269	A	283	GLY	0	-0.013	-0.031	30.032	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	284	ARG	1	0.815	0.889	29.580	0.193	0.193	0.000	0.000	0.000	0.000
271	A	285	ASP	-1	-0.778	-0.863	24.628	-0.294	-0.294	0.000	0.000	0.000	0.000
272	A	286	GLU	-1	-0.792	-0.913	21.820	-0.281	-0.281	0.000	0.000	0.000	0.000
273	A	287	ILE	0	-0.046	-0.012	18.850	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	288	ILE	0	-0.050	-0.029	21.838	0.007	0.007	0.000	0.000	0.000	0.000
275	A	289	PRO	0	0.048	0.050	24.098	0.011	0.011	0.000	0.000	0.000	0.000
276	A	290	PRO	0	0.047	0.002	26.910	0.008	0.008	0.000	0.000	0.000	0.000
277	A	291	ALA	0	-0.002	-0.015	29.645	0.008	0.008	0.000	0.000	0.000	0.000
278	A	292	ASP	-1	-0.707	-0.847	26.237	-0.173	-0.173	0.000	0.000	0.000	0.000
279	A	293	PRO	0	-0.001	-0.014	29.622	0.010	0.010	0.000	0.000	0.000	0.000
280	A	294	ALA	0	-0.045	-0.013	32.427	0.009	0.009	0.000	0.000	0.000	0.000
281	A	295	MET	0	0.033	0.036	31.965	0.007	0.007	0.000	0.000	0.000	0.000
282	A	296	LEU	0	-0.012	-0.008	31.131	0.007	0.007	0.000	0.000	0.000	0.000
283	A	297	ARG	1	0.941	0.969	34.980	0.132	0.132	0.000	0.000	0.000	0.000
284	A	298	THR	0	-0.074	-0.033	37.424	0.007	0.007	0.000	0.000	0.000	0.000
285	A	299	HIS	0	-0.018	-0.024	36.355	0.003	0.003	0.000	0.000	0.000	0.000
286	A	300	VAL	0	-0.051	-0.006	35.421	0.003	0.003	0.000	0.000	0.000	0.000
287	A	301	ARG	1	0.876	0.937	38.621	0.065	0.065	0.000	0.000	0.000	0.000
288	A	302	ASP	-1	-0.819	-0.892	41.250	-0.085	-0.085	0.000	0.000	0.000	0.000
289	A	303	PHE	0	0.044	0.006	34.544	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	304	ARG	1	0.768	0.861	38.825	0.100	0.100	0.000	0.000	0.000	0.000
291	A	305	THR	0	-0.023	-0.038	35.670	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	306	ILE	0	0.012	0.022	36.301	0.008	0.008	0.000	0.000	0.000	0.000
293	A	307	THR	0	-0.035	-0.026	34.053	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	308	HIS	0	0.037	0.026	33.060	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	309	ASP	-1	-0.844	-0.905	33.376	-0.163	-0.163	0.000	0.000	0.000	0.000
296	A	310	ASP	-1	-0.796	-0.908	30.305	-0.215	-0.215	0.000	0.000	0.000	0.000
297	A	311	VAL	0	-0.009	0.012	25.815	0.007	0.007	0.000	0.000	0.000	0.000
298	A	312	HIS	0	-0.055	-0.048	21.670	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	313	GLY	0	-0.014	-0.007	24.976	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	314	SER	0	-0.062	-0.019	26.120	0.007	0.007	0.000	0.000	0.000	0.000
301	A	315	PRO	0	0.004	0.016	26.043	0.011	0.011	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.020	0.006	28.746	0.005	0.005	0.000	0.000	0.000	0.000
303	A	317	HIS	0	-0.075	-0.049	31.979	0.024	0.024	0.000	0.000	0.000	0.000
304	A	318	PHE	0	0.061	0.032	29.780	0.006	0.006	0.000	0.000	0.000	0.000
305	A	319	PRO	0	0.024	0.000	32.773	0.005	0.005	0.000	0.000	0.000	0.000
306	A	320	HIS	0	0.054	0.026	36.419	0.007	0.007	0.000	0.000	0.000	0.000
307	A	321	THR	0	0.043	0.022	31.394	0.007	0.007	0.000	0.000	0.000	0.000
308	A	322	ARG	1	0.888	0.956	32.130	0.179	0.179	0.000	0.000	0.000	0.000
309	A	323	LEU	0	0.024	0.009	35.148	0.005	0.005	0.000	0.000	0.000	0.000
310	A	324	TRP	0	0.022	0.014	35.895	0.004	0.004	0.000	0.000	0.000	0.000
311	A	325	THR	0	-0.014	-0.037	33.249	0.004	0.004	0.000	0.000	0.000	0.000
312	A	326	LEU	0	-0.023	-0.003	36.626	0.004	0.004	0.000	0.000	0.000	0.000
313	A	327	ALA	0	0.045	0.023	38.626	0.006	0.006	0.000	0.000	0.000	0.000
314	A	328	GLN	0	0.028	0.017	38.529	0.007	0.007	0.000	0.000	0.000	0.000
315	A	329	VAL	0	0.004	0.006	37.427	0.005	0.005	0.000	0.000	0.000	0.000
316	A	330	LEU	0	-0.009	0.002	39.655	0.006	0.006	0.000	0.000	0.000	0.000
317	A	331	GLU	-1	-0.952	-0.957	43.004	-0.081	-0.081	0.000	0.000	0.000	0.000
318	A	332	MET	0	0.026	0.025	37.937	0.003	0.003	0.000	0.000	0.000	0.000
319	A	333	SER	0	-0.089	-0.055	41.825	0.004	0.004	0.000	0.000	0.000	0.000
320	A	334	GLY	0	-0.018	0.001	43.774	0.003	0.003	0.000	0.000	0.000	0.000
321	A	335	ALA	0	-0.006	0.004	44.876	0.003	0.003	0.000	0.000	0.000	0.000
322	A	336	ASP	-1	-0.759	-0.865	46.985	-0.069	-0.069	0.000	0.000	0.000	0.000
323	A	337	PRO	0	0.032	-0.002	49.272	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	338	ARG	1	0.846	0.906	51.190	0.068	0.068	0.000	0.000	0.000	0.000
325	A	339	HIS	0	-0.010	-0.006	46.255	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	340	ARG	1	0.900	0.948	46.206	0.082	0.082	0.000	0.000	0.000	0.000
327	A	341	ALA	0	0.026	0.020	47.525	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	342	ALA	0	-0.015	-0.004	47.960	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	343	VAL	0	-0.022	-0.016	42.387	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.827	-0.909	44.813	-0.097	-0.097	0.000	0.000	0.000	0.000
331	A	345	GLY	0	-0.035	0.016	46.917	0.000	0.000	0.000	0.000	0.000	0.000
332	A	346	ALA	0	-0.045	-0.017	43.827	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	347	LEU	0	-0.119	-0.083	40.910	-0.005	-0.005	0.000	0.000	0.000	0.000

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