FMO DATABASE

FMODB ID: 729MK

Calculation Name: 4JCS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JCS

Chain ID: A

ChEMBL ID:

UniProt ID: Q1LBW6

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	OptH
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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3395333.027696
FMO2-HF: Nuclear repulsion	3292520.342102
FMO2-HF: Total energy	-102812.685594
FMO2-MP2: Total energy	-103112.452409

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:PHE)

Summations of interaction energy for fragment #1(A:-2: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.
-15.695	-7.022	4.139	-5.14	-7.669	-0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.032

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	0	SER	0	-0.049	-0.028	3.040	-1.485	1.249	0.099	-1.020	-1.813	0.003
4	A	1	MET	0	-0.045	-0.022	4.861	-0.422	-0.294	0.000	-0.023	-0.104	0.000
5	A	2	ASP	-1	-0.871	-0.925	8.579	-0.186	-0.186	0.000	0.000	0.000	0.000
6	A	3	THR	0	-0.162	-0.108	11.305	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.033	-0.025	8.055	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.824	-0.876	3.536	-1.583	-1.008	0.026	-0.172	-0.429	0.001
9	A	6	PHE	0	-0.022	-0.021	4.771	-0.590	-0.235	-0.001	-0.066	-0.287	0.000
10	A	7	GLU	-1	-0.902	-0.959	2.289	-5.753	-1.989	3.988	-3.372	-4.379	-0.026
11	A	8	VAL	0	-0.022	-0.003	3.477	-0.647	-0.432	0.017	0.037	-0.269	0.000
12	A	9	VAL	0	0.015	0.009	5.308	-0.535	-0.535	0.000	0.000	0.000	0.000
13	A	10	ASN	0	-0.038	-0.027	7.927	0.064	0.064	0.000	0.000	0.000	0.000
14	A	11	ASN	0	-0.036	-0.030	10.031	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	12	VAL	0	0.007	0.012	10.412	0.038	0.038	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.019	-0.002	7.870	0.127	0.127	0.000	0.000	0.000	0.000
17	A	14	TRP	0	-0.032	-0.019	6.460	-0.307	-0.307	0.000	0.000	0.000	0.000
18	A	15	ILE	0	0.013	0.000	6.942	0.177	0.177	0.000	0.000	0.000	0.000
19	A	16	ARG	1	0.865	0.939	4.975	1.151	1.151	0.000	0.000	0.000	0.000
20	A	17	MET	0	-0.021	-0.010	8.032	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	18	ASN	0	-0.003	-0.009	6.638	0.021	0.021	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.862	0.926	9.855	0.017	0.017	0.000	0.000	0.000	0.000
23	A	20	ALA	0	0.059	0.021	13.034	0.045	0.045	0.000	0.000	0.000	0.000
24	A	21	ALA	0	0.010	0.007	14.988	0.031	0.031	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.916	0.954	16.842	0.161	0.161	0.000	0.000	0.000	0.000
26	A	23	HIS	0	0.028	0.018	18.073	0.023	0.023	0.000	0.000	0.000	0.000
27	A	24	ASN	0	-0.023	-0.008	13.854	0.008	0.008	0.000	0.000	0.000	0.000
28	A	25	PRO	0	0.010	0.023	16.688	0.026	0.026	0.000	0.000	0.000	0.000
29	A	26	PHE	0	0.062	0.008	18.758	0.011	0.011	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.811	-0.912	18.661	0.032	0.032	0.000	0.000	0.000	0.000
31	A	28	ALA	0	-0.063	-0.052	20.141	0.023	0.023	0.000	0.000	0.000	0.000
32	A	29	GLU	-1	-0.854	-0.928	16.443	0.077	0.077	0.000	0.000	0.000	0.000
33	A	30	LEU	0	0.034	0.025	14.398	0.034	0.034	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.865	0.934	15.774	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	32	ALA	0	0.017	0.011	16.952	0.045	0.045	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.740	-0.845	11.801	0.334	0.334	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.029	-0.025	12.005	0.150	0.150	0.000	0.000	0.000	0.000
38	A	35	MET	0	-0.076	-0.035	13.888	0.056	0.056	0.000	0.000	0.000	0.000
39	A	36	THR	0	0.005	0.011	10.391	0.020	0.020	0.000	0.000	0.000	0.000
40	A	37	VAL	0	-0.021	-0.010	8.521	0.165	0.165	0.000	0.000	0.000	0.000
41	A	38	LEU	0	-0.038	-0.032	10.814	0.092	0.092	0.000	0.000	0.000	0.000
42	A	39	GLU	-1	-0.877	-0.937	14.118	0.548	0.548	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.989	0.999	3.579	-8.073	-7.171	0.010	-0.524	-0.388	0.005
44	A	41	VAL	0	-0.048	-0.030	10.945	0.030	0.030	0.000	0.000	0.000	0.000
45	A	42	ARG	1	0.831	0.912	12.599	-0.540	-0.540	0.000	0.000	0.000	0.000
46	A	43	ASP	-1	-0.902	-0.932	13.384	0.609	0.609	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.890	-0.945	9.989	1.256	1.256	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.035	-0.021	13.170	0.013	0.013	0.000	0.000	0.000	0.000
49	A	46	ASP	-1	-0.936	-0.956	11.877	0.486	0.486	0.000	0.000	0.000	0.000
50	A	47	ILE	0	-0.060	-0.020	8.536	0.045	0.045	0.000	0.000	0.000	0.000
51	A	48	ARG	1	0.882	0.945	11.595	-0.428	-0.428	0.000	0.000	0.000	0.000
52	A	49	VAL	0	-0.011	0.006	13.585	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	50	LEU	0	-0.002	0.009	10.985	0.127	0.127	0.000	0.000	0.000	0.000
54	A	51	VAL	0	0.010	0.013	11.524	-0.098	-0.098	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.011	-0.002	11.724	0.039	0.039	0.000	0.000	0.000	0.000
56	A	53	THR	0	0.000	-0.023	10.434	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	54	SER	0	-0.012	0.002	11.365	0.036	0.036	0.000	0.000	0.000	0.000
58	A	55	HIS	0	0.018	0.022	10.669	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	56	PRO	0	0.027	-0.005	11.600	0.075	0.075	0.000	0.000	0.000	0.000
60	A	57	GLY	0	-0.047	-0.011	14.768	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	58	SER	0	-0.053	-0.035	15.899	0.027	0.027	0.000	0.000	0.000	0.000
62	A	59	PHE	0	-0.027	-0.011	16.032	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	60	CYS	0	-0.042	0.000	16.459	0.010	0.010	0.000	0.000	0.000	0.000
64	A	61	ALA	0	0.065	0.025	19.052	0.011	0.011	0.000	0.000	0.000	0.000
65	A	62	GLY	0	-0.026	-0.001	22.272	0.006	0.006	0.000	0.000	0.000	0.000
66	A	63	GLY	0	0.049	0.006	23.718	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	64	ASN	0	-0.027	-0.017	23.748	0.004	0.004	0.000	0.000	0.000	0.000
68	A	65	LEU	0	0.059	0.022	25.431	0.007	0.007	0.000	0.000	0.000	0.000
69	A	66	HIS	0	0.006	0.012	27.309	0.006	0.006	0.000	0.000	0.000	0.000
70	A	67	VAL	0	0.056	0.040	25.877	0.003	0.003	0.000	0.000	0.000	0.000
71	A	68	LEU	0	0.000	-0.005	29.127	0.006	0.006	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.944	0.974	31.627	0.004	0.004	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-0.916	-0.968	31.374	0.005	0.005	0.000	0.000	0.000	0.000
74	A	71	ASN	0	-0.077	-0.042	31.529	0.005	0.005	0.000	0.000	0.000	0.000
75	A	72	LEU	0	-0.019	-0.004	34.916	0.004	0.004	0.000	0.000	0.000	0.000
76	A	73	ASP	-1	-0.900	-0.936	37.445	0.017	0.017	0.000	0.000	0.000	0.000
77	A	74	SER	0	-0.055	-0.031	35.668	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	75	GLY	0	0.018	0.020	38.714	0.002	0.002	0.000	0.000	0.000	0.000
79	A	76	PRO	0	0.021	-0.015	38.906	0.004	0.004	0.000	0.000	0.000	0.000
80	A	77	ALA	0	0.013	0.011	38.699	0.004	0.004	0.000	0.000	0.000	0.000
81	A	78	TYR	0	0.040	0.026	31.860	0.008	0.008	0.000	0.000	0.000	0.000
82	A	79	TRP	0	0.054	0.009	31.690	0.010	0.010	0.000	0.000	0.000	0.000
83	A	80	GLN	0	-0.006	0.004	34.118	0.007	0.007	0.000	0.000	0.000	0.000
84	A	81	GLN	0	-0.003	-0.010	31.642	0.016	0.016	0.000	0.000	0.000	0.000
85	A	82	ARG	1	0.933	0.972	26.875	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	83	ILE	0	0.037	0.015	29.079	0.008	0.008	0.000	0.000	0.000	0.000
87	A	84	LYS	1	0.939	0.971	29.419	-0.081	-0.081	0.000	0.000	0.000	0.000
88	A	85	THR	0	-0.049	-0.018	24.945	0.014	0.014	0.000	0.000	0.000	0.000
89	A	86	GLY	0	0.002	0.006	24.880	0.016	0.016	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.006	-0.024	24.899	0.011	0.011	0.000	0.000	0.000	0.000
91	A	88	ARG	1	0.946	0.984	24.451	-0.149	-0.149	0.000	0.000	0.000	0.000
92	A	89	PHE	0	0.075	0.041	17.288	0.005	0.005	0.000	0.000	0.000	0.000
93	A	90	ILE	0	-0.005	0.001	21.613	0.017	0.017	0.000	0.000	0.000	0.000
94	A	91	HIS	0	-0.030	-0.018	23.801	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.864	-0.948	20.089	0.294	0.294	0.000	0.000	0.000	0.000
96	A	93	MET	0	-0.046	-0.018	17.268	0.046	0.046	0.000	0.000	0.000	0.000
97	A	94	LEU	0	-0.035	-0.020	20.588	0.003	0.003	0.000	0.000	0.000	0.000
98	A	95	ASN	0	-0.018	-0.012	23.238	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.026	0.016	15.679	0.017	0.017	0.000	0.000	0.000	0.000
100	A	97	GLY	0	0.013	-0.004	20.206	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	98	ARG	1	0.812	0.890	14.380	-0.647	-0.647	0.000	0.000	0.000	0.000
102	A	99	PRO	0	0.005	0.005	18.091	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	100	VAL	0	0.001	0.002	16.253	0.048	0.048	0.000	0.000	0.000	0.000
104	A	101	ILE	0	0.000	-0.002	16.223	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	102	ALA	0	0.013	0.010	16.058	0.008	0.008	0.000	0.000	0.000	0.000
106	A	103	ALA	0	-0.006	0.001	14.655	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.016	-0.018	15.943	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	105	ASP	-1	-0.686	-0.799	16.674	-0.166	-0.166	0.000	0.000	0.000	0.000
109	A	106	GLY	0	0.032	0.013	18.649	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	107	PRO	0	0.009	-0.002	20.435	0.015	0.015	0.000	0.000	0.000	0.000
111	A	108	ALA	0	0.032	0.027	21.081	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	109	PHE	0	-0.017	-0.024	22.675	0.006	0.006	0.000	0.000	0.000	0.000
113	A	110	GLY	0	-0.015	-0.012	24.662	0.003	0.003	0.000	0.000	0.000	0.000
114	A	111	ALA	0	0.053	0.016	23.249	0.006	0.006	0.000	0.000	0.000	0.000
115	A	112	GLY	0	0.044	0.026	21.081	0.016	0.016	0.000	0.000	0.000	0.000
116	A	113	PHE	0	-0.009	-0.008	21.981	0.003	0.003	0.000	0.000	0.000	0.000
117	A	114	ALA	0	0.018	0.007	24.756	0.006	0.006	0.000	0.000	0.000	0.000
118	A	115	LEU	0	0.011	0.004	17.375	0.012	0.012	0.000	0.000	0.000	0.000
119	A	116	SER	0	-0.073	-0.042	20.999	0.012	0.012	0.000	0.000	0.000	0.000
120	A	117	LEU	0	-0.025	-0.026	21.935	0.002	0.002	0.000	0.000	0.000	0.000
121	A	118	THR	0	-0.065	-0.029	21.290	0.014	0.014	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.050	-0.007	20.128	0.023	0.023	0.000	0.000	0.000	0.000
123	A	120	ASP	-1	-0.758	-0.861	20.909	0.200	0.200	0.000	0.000	0.000	0.000
124	A	121	ILE	0	-0.028	-0.012	20.984	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	122	VAL	0	0.023	0.019	20.767	0.004	0.004	0.000	0.000	0.000	0.000
126	A	123	LEU	0	-0.013	-0.001	18.310	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	124	ALA	0	0.010	0.004	20.110	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	125	SER	0	0.041	-0.001	20.371	0.004	0.004	0.000	0.000	0.000	0.000
129	A	126	PRO	0	0.008	-0.011	22.316	0.009	0.009	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.838	0.901	18.143	0.171	0.171	0.000	0.000	0.000	0.000
131	A	128	ALA	0	-0.067	-0.005	22.224	0.001	0.001	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.882	0.946	23.378	0.052	0.052	0.000	0.000	0.000	0.000
133	A	130	PHE	0	0.038	0.025	23.316	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	SER	0	0.003	0.017	27.035	0.000	0.000	0.000	0.000	0.000	0.000
135	A	132	MET	0	0.006	0.003	28.471	0.004	0.004	0.000	0.000	0.000	0.000
136	A	133	ALA	0	0.033	0.002	30.630	0.000	0.000	0.000	0.000	0.000	0.000
137	A	134	TYR	0	-0.021	-0.029	28.177	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	135	LEU	0	0.053	0.037	33.433	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	136	ARG	1	0.860	0.926	32.388	0.008	0.008	0.000	0.000	0.000	0.000
140	A	137	LEU	0	-0.049	-0.024	31.262	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	138	GLY	0	0.004	0.017	36.012	0.001	0.001	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.051	-0.017	33.680	0.003	0.003	0.000	0.000	0.000	0.000
143	A	140	VAL	0	-0.013	-0.010	35.633	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	141	PRO	0	-0.006	-0.027	32.466	0.001	0.001	0.000	0.000	0.000	0.000
145	A	142	ASP	-1	-0.842	-0.901	28.983	0.065	0.065	0.000	0.000	0.000	0.000
146	A	143	LEU	0	-0.005	-0.013	24.455	0.001	0.001	0.000	0.000	0.000	0.000
147	A	144	GLY	0	0.068	0.034	27.318	0.006	0.006	0.000	0.000	0.000	0.000
148	A	145	ALA	0	0.045	0.029	29.659	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	146	LEU	0	-0.035	-0.031	30.845	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	147	TYR	0	-0.101	-0.068	30.011	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	148	LEU	0	0.054	0.017	26.821	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	149	LEU	0	0.030	0.023	30.760	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	150	PRO	0	-0.049	-0.035	32.392	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	151	ARG	1	0.810	0.900	32.653	-0.082	-0.082	0.000	0.000	0.000	0.000
155	A	152	ALA	0	0.018	0.041	30.616	0.001	0.001	0.000	0.000	0.000	0.000
156	A	153	VAL	0	-0.021	-0.012	32.600	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.031	0.021	35.248	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	155	LEU	0	0.000	-0.018	38.036	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	156	GLN	0	0.028	-0.011	40.148	0.000	0.000	0.000	0.000	0.000	0.000
160	A	157	ARG	1	1.027	1.017	36.738	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	158	ALA	0	0.070	0.046	35.780	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	159	LYS	1	0.926	0.956	36.795	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	160	GLU	-1	-0.843	-0.888	38.132	0.007	0.007	0.000	0.000	0.000	0.000
164	A	161	LEU	0	0.048	0.037	32.830	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	162	MET	0	-0.058	-0.029	33.244	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	163	PHE	0	-0.048	-0.024	36.224	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	164	SER	0	-0.007	-0.009	37.491	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	165	THR	0	-0.063	-0.018	34.339	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	166	ARG	1	0.746	0.838	33.800	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	167	GLU	-1	-0.944	-0.985	29.448	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	168	LEU	0	-0.039	-0.012	29.820	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	169	ASP	-1	-0.827	-0.917	28.692	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	170	ALA	0	0.037	0.007	25.833	0.007	0.007	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.929	-0.958	27.480	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	172	GLU	-1	-0.818	-0.907	30.661	0.004	0.004	0.000	0.000	0.000	0.000
176	A	173	ALA	0	0.002	-0.011	27.896	0.006	0.006	0.000	0.000	0.000	0.000
177	A	174	HIS	0	-0.078	-0.029	28.431	0.004	0.004	0.000	0.000	0.000	0.000
178	A	175	ARG	1	0.943	0.971	29.821	0.003	0.003	0.000	0.000	0.000	0.000
179	A	176	LEU	0	-0.145	-0.076	32.368	0.003	0.003	0.000	0.000	0.000	0.000
180	A	177	GLY	0	0.025	0.027	30.881	0.005	0.005	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.045	-0.012	27.503	0.007	0.007	0.000	0.000	0.000	0.000
182	A	179	VAL	0	-0.016	0.000	24.376	0.005	0.005	0.000	0.000	0.000	0.000
183	A	180	MET	0	0.003	0.008	24.633	0.001	0.001	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.807	-0.884	23.979	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	182	VAL	0	0.023	0.012	24.075	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	183	HIS	0	-0.090	-0.072	21.309	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.854	-0.935	22.507	-0.090	-0.090	0.000	0.000	0.000	0.000
188	A	185	SER	0	-0.001	-0.030	18.899	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	186	GLU	-1	-0.941	-0.970	17.733	-0.175	-0.175	0.000	0.000	0.000	0.000
190	A	187	ALA	0	-0.040	-0.021	18.058	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	188	LEU	0	-0.030	-0.006	16.794	0.006	0.006	0.000	0.000	0.000	0.000
192	A	189	GLU	-1	-0.824	-0.917	9.911	-0.561	-0.561	0.000	0.000	0.000	0.000
193	A	190	GLN	0	0.015	0.002	14.375	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	191	ARG	1	0.797	0.883	16.064	0.039	0.039	0.000	0.000	0.000	0.000
195	A	192	ALA	0	0.027	-0.003	14.630	0.029	0.029	0.000	0.000	0.000	0.000
196	A	193	ARG	1	0.884	0.946	9.718	0.400	0.400	0.000	0.000	0.000	0.000
197	A	194	GLU	-1	-0.898	-0.955	14.624	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.025	-0.012	18.102	0.024	0.024	0.000	0.000	0.000	0.000
199	A	196	ALA	0	0.040	0.029	14.571	0.026	0.026	0.000	0.000	0.000	0.000
200	A	197	GLU	-1	-0.851	-0.939	12.982	0.009	0.009	0.000	0.000	0.000	0.000
201	A	198	SER	0	-0.102	-0.057	16.538	0.013	0.013	0.000	0.000	0.000	0.000
202	A	199	LEU	0	0.012	-0.008	18.964	0.006	0.006	0.000	0.000	0.000	0.000
203	A	200	VAL	0	0.013	0.034	14.669	0.023	0.023	0.000	0.000	0.000	0.000
204	A	201	GLN	0	-0.042	-0.025	17.705	0.010	0.010	0.000	0.000	0.000	0.000
205	A	202	ALA	0	-0.057	-0.013	21.034	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	203	ALA	0	0.011	-0.006	21.587	0.022	0.022	0.000	0.000	0.000	0.000
207	A	204	PRO	0	0.038	0.019	19.706	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	205	THR	0	0.022	0.017	21.853	0.009	0.009	0.000	0.000	0.000	0.000
209	A	206	ALA	0	0.035	0.016	25.222	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	207	LEU	0	-0.013	0.000	20.628	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	208	ALA	0	0.018	0.019	22.766	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	209	LEU	0	-0.021	-0.017	24.307	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	210	THR	0	-0.031	-0.016	27.376	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	211	LYS	1	0.844	0.929	20.323	-0.268	-0.268	0.000	0.000	0.000	0.000
215	A	212	ALA	0	-0.001	0.001	26.358	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	213	ALA	0	0.010	0.000	27.979	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	214	LEU	0	-0.017	-0.022	28.768	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	215	ASN	0	-0.044	-0.025	25.211	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	216	VAL	0	-0.002	0.008	29.585	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	217	SER	0	0.001	-0.001	32.899	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	218	LEU	0	-0.029	-0.030	34.658	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	219	ASP	-1	-0.829	-0.875	34.089	0.090	0.090	0.000	0.000	0.000	0.000
223	A	220	SER	0	-0.026	-0.003	37.287	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.849	-0.914	39.217	0.065	0.065	0.000	0.000	0.000	0.000
225	A	222	GLU	-1	-0.926	-0.967	41.510	0.057	0.057	0.000	0.000	0.000	0.000
226	A	223	GLN	0	0.017	0.008	42.715	0.005	0.005	0.000	0.000	0.000	0.000
227	A	224	THR	0	-0.026	-0.028	38.715	0.004	0.004	0.000	0.000	0.000	0.000
228	A	225	MET	0	-0.037	-0.005	34.622	0.007	0.007	0.000	0.000	0.000	0.000
229	A	226	PHE	0	0.017	0.005	38.472	0.004	0.004	0.000	0.000	0.000	0.000
230	A	227	SER	0	-0.016	-0.005	40.517	0.002	0.002	0.000	0.000	0.000	0.000
231	A	228	LEU	0	-0.024	-0.007	33.056	0.004	0.004	0.000	0.000	0.000	0.000
232	A	229	GLU	-1	-0.941	-0.960	35.634	0.087	0.087	0.000	0.000	0.000	0.000
233	A	230	ALA	0	0.001	0.002	36.517	0.004	0.004	0.000	0.000	0.000	0.000
234	A	231	ALA	0	-0.022	-0.015	35.830	0.002	0.002	0.000	0.000	0.000	0.000
235	A	232	SER	0	-0.020	-0.020	32.051	0.010	0.010	0.000	0.000	0.000	0.000
236	A	233	GLN	0	0.033	0.009	32.595	0.013	0.013	0.000	0.000	0.000	0.000
237	A	234	ALA	0	-0.025	-0.007	34.586	0.001	0.001	0.000	0.000	0.000	0.000
238	A	235	ALA	0	-0.010	-0.003	30.748	0.002	0.002	0.000	0.000	0.000	0.000
239	A	236	ALA	0	0.020	0.004	29.961	0.008	0.008	0.000	0.000	0.000	0.000
240	A	237	PHE	0	-0.046	-0.018	30.898	0.002	0.002	0.000	0.000	0.000	0.000
241	A	238	SER	0	-0.057	-0.004	32.273	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	239	THR	0	-0.044	-0.033	27.215	0.012	0.012	0.000	0.000	0.000	0.000
243	A	240	LYS	1	0.971	0.972	22.453	-0.204	-0.204	0.000	0.000	0.000	0.000
244	A	241	GLU	-1	-0.882	-0.966	23.838	0.187	0.187	0.000	0.000	0.000	0.000
245	A	242	PRO	0	0.033	0.030	27.926	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	243	ARG	1	0.947	0.982	31.475	-0.093	-0.093	0.000	0.000	0.000	0.000
247	A	244	ALA	0	0.011	0.007	28.474	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	245	ALA	0	-0.006	-0.009	29.673	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	246	ILE	0	-0.008	-0.007	31.106	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	247	GLU	-1	-0.867	-0.942	33.754	0.066	0.066	0.000	0.000	0.000	0.000
251	A	248	ALA	0	-0.017	0.001	31.565	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	249	LEU	0	0.018	0.003	33.588	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.028	-0.008	35.847	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	251	SER	0	-0.060	-0.013	36.215	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	252	LYS	1	0.881	0.927	38.099	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	253	GLN	0	-0.043	-0.009	32.984	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	254	PRO	0	-0.019	-0.019	30.144	0.002	0.002	0.000	0.000	0.000	0.000
258	A	255	PRO	0	0.031	0.024	29.450	0.002	0.002	0.000	0.000	0.000	0.000
259	A	256	PRO	0	0.008	-0.012	24.554	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	257	PHE	0	0.021	0.021	23.326	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	258	ARG	1	0.913	0.950	25.743	-0.055	-0.055	0.000	0.000	0.000	0.000
262	A	259	GLY	0	0.034	0.033	26.517	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	260	PHE	0	0.005	-0.003	23.014	0.001	0.001	0.000	0.000	0.000	0.000
264	A	261	PRO	0	0.026	0.016	21.380	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	262	ARG	1	0.944	0.977	24.693	0.005	0.005	0.000	0.000	0.000	0.000
266	A	263	ARG	1	0.976	0.993	25.455	0.024	0.024	0.000	0.000	0.000	0.000
267	A	264	SER	0	0.006	0.012	24.562	-0.001	-0.001	0.000	0.000	0.000	0.000

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