FMO DATABASE

FMODB ID: 5NN5Z

Calculation Name: 4MCK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MCK

Chain ID: A

ChEMBL ID:

UniProt ID: P29022

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2287071.582248
FMO2-HF: Nuclear repulsion	2208267.107228
FMO2-HF: Total energy	-78804.475021
FMO2-MP2: Total energy	-79031.298433

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.
-19.456	-11.973	18.262	-9.848	-15.899	-0.056

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 : 0.028 / q_NPA : 0.006

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	ALA	0	0.043	0.006	3.688	-1.588	0.591	0.033	-0.846	-1.366	0.007
4	A	-1	GLU	-1	-0.831	-0.895	5.436	0.048	0.048	0.000	0.000	0.000	0.000
5	A	0	PHE	0	-0.025	-0.021	2.501	-2.741	-1.108	2.227	-0.887	-2.973	0.001
6	A	1	VAL	0	-0.019	0.002	3.467	-0.456	0.138	0.014	-0.096	-0.512	0.000
7	A	2	VAL	0	-0.016	0.006	5.892	0.201	0.201	0.000	0.000	0.000	0.000
8	A	3	SER	0	0.060	0.040	8.759	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	4	ASP	-1	-0.797	-0.923	11.026	-0.210	-0.210	0.000	0.000	0.000	0.000
10	A	5	ALA	0	-0.019	-0.002	14.480	0.009	0.009	0.000	0.000	0.000	0.000
11	A	6	PHE	0	-0.008	0.003	11.097	0.026	0.026	0.000	0.000	0.000	0.000
12	A	7	PHE	0	0.026	0.008	12.844	0.005	0.005	0.000	0.000	0.000	0.000
13	A	8	ASN	0	-0.022	-0.033	14.807	0.003	0.003	0.000	0.000	0.000	0.000
14	A	9	GLY	0	0.005	0.017	17.507	0.012	0.012	0.000	0.000	0.000	0.000
15	A	10	ILE	0	-0.026	-0.001	13.846	0.008	0.008	0.000	0.000	0.000	0.000
16	A	11	LYS	1	0.890	0.957	18.213	0.142	0.142	0.000	0.000	0.000	0.000
17	A	12	ASN	0	0.001	0.006	20.320	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	13	GLN	0	0.019	0.023	21.877	0.006	0.006	0.000	0.000	0.000	0.000
19	A	14	ALA	0	0.044	0.016	24.118	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	15	GLY	0	0.025	0.023	26.202	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	16	SER	0	0.016	-0.015	28.506	0.005	0.005	0.000	0.000	0.000	0.000
22	A	17	GLY	0	-0.007	0.003	30.327	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	18	CYS	0	-0.062	0.007	21.197	0.003	0.003	0.000	0.000	0.000	0.000
24	A	19	GLU	-1	-0.772	-0.877	27.381	-0.110	-0.110	0.000	0.000	0.000	0.000
25	A	20	GLY	0	-0.005	-0.011	24.143	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	21	LYS	1	0.751	0.861	23.466	0.061	0.061	0.000	0.000	0.000	0.000
27	A	22	ASN	0	-0.014	-0.015	24.107	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	23	PHE	0	-0.009	0.013	22.025	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	24	TYR	0	-0.022	-0.038	18.580	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	25	THR	0	0.031	-0.004	18.195	0.008	0.008	0.000	0.000	0.000	0.000
31	A	26	ARG	1	0.804	0.887	9.266	0.290	0.290	0.000	0.000	0.000	0.000
32	A	27	SER	0	0.067	0.031	13.879	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	28	ALA	0	-0.019	0.007	15.878	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	29	PHE	0	0.027	-0.004	7.760	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	30	LEU	0	0.010	0.001	9.155	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	31	SER	0	-0.031	-0.031	11.864	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	32	ALA	0	-0.034	-0.009	13.686	0.015	0.015	0.000	0.000	0.000	0.000
38	A	33	VAL	0	-0.004	-0.009	7.252	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	34	ASN	0	-0.035	-0.015	10.234	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	35	ALA	0	-0.041	-0.008	11.849	0.051	0.051	0.000	0.000	0.000	0.000
41	A	36	TYR	0	-0.076	-0.065	10.961	0.062	0.062	0.000	0.000	0.000	0.000
42	A	37	PRO	0	0.050	0.019	8.256	-0.248	-0.248	0.000	0.000	0.000	0.000
43	A	38	GLY	0	0.021	0.011	7.021	-0.278	-0.278	0.000	0.000	0.000	0.000
44	A	39	PHE	0	0.030	-0.010	6.483	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	40	ALA	0	-0.094	-0.043	2.256	-1.028	-1.171	2.610	-1.170	-1.297	0.003
46	A	41	HIS	0	0.015	-0.006	1.896	-9.728	-8.874	11.223	-5.537	-6.540	-0.070
47	A	42	GLY	0	-0.006	0.004	4.629	0.562	0.641	-0.001	-0.025	-0.053	0.000
48	A	43	GLY	0	-0.023	-0.007	6.597	0.151	0.151	0.000	0.000	0.000	0.000
49	A	44	THR	0	-0.057	-0.059	6.537	0.139	0.139	0.000	0.000	0.000	0.000
50	A	45	GLU	-1	-0.818	-0.915	2.236	3.460	4.436	0.895	-0.581	-1.291	0.001
51	A	46	VAL	0	-0.017	-0.001	4.348	1.243	1.402	-0.001	-0.011	-0.148	0.000
52	A	47	GLU	-1	-0.795	-0.876	6.847	0.858	0.858	0.000	0.000	0.000	0.000
53	A	48	GLY	0	0.042	0.033	2.397	-2.261	-1.707	1.070	-0.914	-0.711	0.003
54	A	49	LYS	1	0.885	0.926	3.227	-5.585	-5.484	0.051	0.413	-0.565	0.000
55	A	50	ARG	1	0.882	0.940	4.860	-1.873	-1.875	-0.001	-0.003	0.006	0.000
56	A	51	GLU	-1	-0.724	-0.840	5.411	-1.426	-1.426	0.000	0.000	0.000	0.000
57	A	52	ILE	0	0.004	0.007	2.809	-0.464	0.035	0.142	-0.191	-0.449	-0.001
58	A	53	ALA	0	0.005	-0.004	6.447	0.045	0.045	0.000	0.000	0.000	0.000
59	A	54	ALA	0	-0.017	-0.025	9.410	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	55	PHE	0	0.005	0.005	9.335	0.002	0.002	0.000	0.000	0.000	0.000
61	A	56	PHE	0	0.031	0.006	8.987	0.069	0.069	0.000	0.000	0.000	0.000
62	A	57	ALA	0	-0.035	0.015	12.389	0.044	0.044	0.000	0.000	0.000	0.000
63	A	58	HIS	0	0.025	0.005	14.158	0.020	0.020	0.000	0.000	0.000	0.000
64	A	59	VAL	0	0.032	0.021	14.082	0.015	0.015	0.000	0.000	0.000	0.000
65	A	60	THR	0	-0.046	0.001	15.892	0.023	0.023	0.000	0.000	0.000	0.000
66	A	61	HIS	0	-0.045	-0.014	18.200	0.018	0.018	0.000	0.000	0.000	0.000
67	A	62	GLN	0	0.020	0.009	19.881	0.011	0.011	0.000	0.000	0.000	0.000
68	A	63	THR	0	-0.023	-0.003	19.505	0.002	0.002	0.000	0.000	0.000	0.000
69	A	64	GLY	0	0.012	0.009	22.026	0.007	0.007	0.000	0.000	0.000	0.000
70	A	65	HIS	0	-0.042	-0.050	20.176	0.002	0.002	0.000	0.000	0.000	0.000
71	A	66	PHE	0	-0.014	-0.014	15.015	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	68	TYR	0	0.002	-0.010	24.225	0.004	0.004	0.000	0.000	0.000	0.000
73	A	69	ILE	0	-0.013	0.018	23.489	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	70	SER	0	-0.007	-0.017	24.699	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	71	GLU	-1	-0.756	-0.842	27.354	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	72	ILE	0	0.014	0.012	28.869	0.002	0.002	0.000	0.000	0.000	0.000
77	A	73	ASN	0	0.022	0.022	32.044	0.006	0.006	0.000	0.000	0.000	0.000
78	A	74	LYS	1	0.878	0.934	30.700	0.092	0.092	0.000	0.000	0.000	0.000
79	A	75	SER	0	-0.017	-0.012	34.437	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	76	ASN	0	0.007	0.006	33.854	0.003	0.003	0.000	0.000	0.000	0.000
81	A	77	ALA	0	0.061	0.017	34.406	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	78	TYR	0	-0.069	-0.048	30.753	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	79	CYS	0	0.011	-0.021	31.934	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	80	ASP	-1	-0.768	-0.859	32.611	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	81	ALA	0	0.033	0.002	34.552	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	82	SER	0	-0.043	-0.028	35.371	0.003	0.003	0.000	0.000	0.000	0.000
87	A	83	ASN	0	-0.050	-0.038	30.837	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	84	ARG	1	0.947	0.960	31.063	0.105	0.105	0.000	0.000	0.000	0.000
89	A	86	TRP	0	-0.010	0.012	26.944	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	87	PRO	0	0.019	0.019	31.791	0.001	0.001	0.000	0.000	0.000	0.000
91	A	89	ALA	0	0.038	0.029	35.128	0.005	0.005	0.000	0.000	0.000	0.000
92	A	90	ALA	0	0.024	0.001	37.042	0.001	0.001	0.000	0.000	0.000	0.000
93	A	91	GLY	0	-0.005	0.003	39.792	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	92	GLN	0	-0.032	-0.011	34.089	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	93	LYS	1	0.852	0.939	33.710	0.079	0.079	0.000	0.000	0.000	0.000
96	A	94	TYR	0	-0.062	-0.035	29.157	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	95	TYR	0	0.050	0.020	28.874	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	96	GLY	0	0.030	0.016	25.631	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	97	ARG	1	0.794	0.874	24.445	0.143	0.143	0.000	0.000	0.000	0.000
100	A	98	GLY	0	0.081	0.045	20.836	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	99	PRO	0	-0.027	-0.011	16.245	0.018	0.018	0.000	0.000	0.000	0.000
102	A	100	LEU	0	-0.004	-0.003	14.397	0.010	0.010	0.000	0.000	0.000	0.000
103	A	101	GLN	0	-0.070	-0.042	18.755	0.028	0.028	0.000	0.000	0.000	0.000
104	A	102	ILE	0	0.004	0.030	20.499	0.014	0.014	0.000	0.000	0.000	0.000
105	A	103	SER	0	0.023	-0.008	22.612	0.017	0.017	0.000	0.000	0.000	0.000
106	A	104	TRP	0	0.008	0.002	25.819	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	105	ASN	0	-0.001	0.000	27.426	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	106	TYR	0	-0.020	-0.011	26.071	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	107	ASN	0	-0.029	-0.020	23.139	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	108	TYR	0	-0.005	-0.010	23.884	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.009	-0.005	25.773	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	110	PRO	0	-0.051	-0.017	23.153	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	111	ALA	0	0.060	0.032	21.174	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	112	GLY	0	-0.008	-0.013	22.078	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	113	ARG	1	0.898	0.948	24.595	0.156	0.156	0.000	0.000	0.000	0.000
116	A	114	ASP	-1	-0.844	-0.889	18.452	-0.383	-0.383	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.014	-0.002	19.213	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	116	GLY	0	0.006	0.007	21.111	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	117	PHE	0	-0.059	-0.039	23.434	0.015	0.015	0.000	0.000	0.000	0.000
120	A	118	ASN	0	0.064	0.035	27.019	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	119	GLY	0	0.035	0.018	27.183	0.006	0.006	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.027	-0.005	27.980	0.004	0.004	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.010	0.008	31.387	0.008	0.008	0.000	0.000	0.000	0.000
124	A	122	ASP	-1	-0.803	-0.909	29.827	-0.128	-0.128	0.000	0.000	0.000	0.000
125	A	123	PRO	0	-0.016	-0.002	28.385	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	124	ASN	0	0.027	-0.002	27.801	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	125	ARG	1	0.968	0.993	26.773	0.161	0.161	0.000	0.000	0.000	0.000
128	A	126	VAL	0	-0.031	-0.009	22.121	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	127	ALA	0	-0.017	-0.024	23.633	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	128	GLN	0	-0.056	-0.024	26.231	0.006	0.006	0.000	0.000	0.000	0.000
131	A	129	ASP	-1	-0.827	-0.905	22.562	-0.222	-0.222	0.000	0.000	0.000	0.000
132	A	130	ALA	0	0.053	0.024	20.258	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.006	0.002	17.623	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	132	ILE	0	-0.010	-0.002	18.299	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	133	ALA	0	-0.014	0.003	19.824	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	134	PHE	0	-0.017	-0.022	13.988	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	135	LYS	1	0.936	0.979	15.028	0.285	0.285	0.000	0.000	0.000	0.000
138	A	136	THR	0	-0.022	-0.014	16.419	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.028	-0.003	15.301	0.004	0.004	0.000	0.000	0.000	0.000
140	A	138	LEU	0	0.022	0.011	9.823	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	139	TRP	0	0.054	0.039	13.308	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	140	PHE	0	0.008	0.001	15.934	0.010	0.010	0.000	0.000	0.000	0.000
143	A	141	TRP	0	-0.016	-0.038	9.658	0.069	0.069	0.000	0.000	0.000	0.000
144	A	142	MET	0	-0.012	0.008	9.703	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	143	ASN	0	-0.066	-0.035	13.167	0.072	0.072	0.000	0.000	0.000	0.000
146	A	144	ASN	0	-0.046	-0.025	16.221	0.064	0.064	0.000	0.000	0.000	0.000
147	A	145	VAL	0	-0.026	-0.002	13.711	0.042	0.042	0.000	0.000	0.000	0.000
148	A	146	HIS	0	-0.014	-0.024	7.818	0.153	0.153	0.000	0.000	0.000	0.000
149	A	147	ARG	1	0.896	0.940	11.887	0.256	0.256	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.025	-0.017	14.227	0.051	0.051	0.000	0.000	0.000	0.000
151	A	149	MET	0	0.020	0.036	9.004	0.042	0.042	0.000	0.000	0.000	0.000
152	A	150	PRO	0	0.005	0.000	11.298	0.107	0.107	0.000	0.000	0.000	0.000
153	A	151	GLN	0	-0.067	-0.026	13.129	0.016	0.016	0.000	0.000	0.000	0.000
154	A	152	GLY	0	0.028	0.033	14.560	0.007	0.007	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.040	0.019	13.735	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	154	GLY	0	0.038	0.026	15.814	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	155	ALA	0	-0.024	-0.010	17.170	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	156	THR	0	-0.010	-0.022	13.254	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	157	ILE	0	-0.014	-0.016	16.698	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	158	ARG	1	0.902	0.932	19.776	0.002	0.002	0.000	0.000	0.000	0.000
161	A	159	ALA	0	-0.045	-0.011	17.767	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	160	ILE	0	-0.046	-0.005	16.238	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	161	ASN	0	-0.013	-0.030	20.637	0.003	0.003	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.035	0.028	24.192	0.008	0.008	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.013	-0.016	26.952	0.010	0.010	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.742	-0.838	24.157	-0.061	-0.061	0.000	0.000	0.000	0.000
167	A	198	CYS	0	-0.059	-0.011	22.278	0.004	0.004	0.000	0.000	0.000	0.000
168	A	167	ASN	0	0.000	-0.020	26.762	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.069	0.041	29.371	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	ASN	0	-0.044	-0.015	30.277	0.000	0.000	0.000	0.000	0.000	0.000
171	A	170	ASN	0	0.014	0.002	28.658	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	171	PRO	0	0.031	0.017	27.832	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.034	0.028	27.304	0.007	0.007	0.000	0.000	0.000	0.000
174	A	173	GLN	0	0.036	0.008	25.456	0.010	0.010	0.000	0.000	0.000	0.000
175	A	174	MET	0	-0.003	0.035	23.295	0.002	0.002	0.000	0.000	0.000	0.000
176	A	175	ASN	0	-0.013	-0.038	22.233	0.016	0.016	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.004	0.014	22.446	0.012	0.012	0.000	0.000	0.000	0.000
178	A	177	ARG	1	0.773	0.844	18.741	0.095	0.095	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.012	0.000	17.793	0.011	0.011	0.000	0.000	0.000	0.000
180	A	179	GLY	0	-0.020	-0.004	18.377	0.031	0.031	0.000	0.000	0.000	0.000
181	A	180	TYR	0	0.037	0.017	16.713	0.023	0.023	0.000	0.000	0.000	0.000
182	A	181	TYR	0	-0.027	-0.019	10.973	0.027	0.027	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.947	0.975	13.827	-0.079	-0.079	0.000	0.000	0.000	0.000
184	A	183	GLN	0	-0.026	-0.007	15.634	0.044	0.044	0.000	0.000	0.000	0.000
185	A	184	TYR	0	-0.014	-0.040	11.291	0.036	0.036	0.000	0.000	0.000	0.000
186	A	185	CYS	0	-0.025	0.005	10.922	0.094	0.094	0.000	0.000	0.000	0.000
187	A	186	GLN	0	-0.007	0.005	11.993	0.122	0.122	0.000	0.000	0.000	0.000
188	A	187	GLN	0	-0.020	-0.011	12.984	0.024	0.024	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.054	-0.031	6.951	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.885	0.953	8.614	-0.134	-0.134	0.000	0.000	0.000	0.000
191	A	190	VAL	0	0.008	0.012	8.508	0.229	0.229	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.858	-0.919	11.050	0.506	0.506	0.000	0.000	0.000	0.000
193	A	192	PRO	0	0.008	-0.004	12.672	0.070	0.070	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.027	0.027	13.853	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	194	PRO	0	0.027	0.004	15.493	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	195	ASN	0	-0.038	-0.036	17.350	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	196	LEU	0	0.018	0.012	16.466	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	197	THR	0	0.046	0.023	19.169	-0.016	-0.016	0.000	0.000	0.000	0.000

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