FMO DATABASE

FMODB ID: N9NRQ

Calculation Name: 2YMO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YMO

Chain ID: A

ChEMBL ID:

UniProt ID: C6KSX0

Base Structure: X-ray

Registration Date: 2023-06-22

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2656916.158299
FMO2-HF: Nuclear repulsion	2563179.931539
FMO2-HF: Total energy	-93736.226759
FMO2-MP2: Total energy	-94001.677981

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:29:LEU)

Summations of interaction energy for fragment #1(A:29:LEU)

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.
-11.779	-3.556	7.555	-4.398	-11.379	-0.021

Interaction energy analysis for fragmet #1(A:29:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.002

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	31	CYS	0	-0.065	0.001	3.751	0.781	2.600	-0.036	-0.754	-1.029	0.002
4	A	32	ASP	-1	-0.743	-0.884	6.502	0.541	0.541	0.000	0.000	0.000	0.000
5	A	33	PHE	0	0.017	-0.004	9.583	0.087	0.087	0.000	0.000	0.000	0.000
6	A	34	ASN	0	-0.021	-0.003	12.594	-0.119	-0.119	0.000	0.000	0.000	0.000
7	A	35	ASP	-1	-0.903	-0.969	13.137	0.532	0.532	0.000	0.000	0.000	0.000
8	A	36	VAL	0	-0.061	-0.017	8.904	0.036	0.036	0.000	0.000	0.000	0.000
9	A	37	TYR	0	-0.044	-0.029	6.813	-0.421	-0.421	0.000	0.000	0.000	0.000
10	A	38	LYS	1	0.853	0.928	12.681	-0.658	-0.658	0.000	0.000	0.000	0.000
11	A	39	LEU	0	0.042	0.011	15.229	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	40	GLU	-1	-0.855	-0.888	18.095	0.417	0.417	0.000	0.000	0.000	0.000
13	A	41	PHE	0	-0.048	-0.043	21.270	0.008	0.008	0.000	0.000	0.000	0.000
14	A	42	HIS	0	0.013	0.019	21.651	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	43	PRO	0	-0.010	-0.019	26.399	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	44	ASN	0	-0.037	-0.024	30.173	0.005	0.005	0.000	0.000	0.000	0.000
17	A	45	GLN	0	0.022	-0.004	24.103	0.014	0.014	0.000	0.000	0.000	0.000
18	A	46	GLN	0	0.036	0.020	29.155	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	47	THR	0	-0.002	-0.001	26.496	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	48	SER	0	-0.011	0.019	22.669	0.008	0.008	0.000	0.000	0.000	0.000
21	A	49	VAL	0	0.003	-0.008	19.085	0.007	0.007	0.000	0.000	0.000	0.000
22	A	50	THR	0	0.009	0.002	17.174	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	51	LYS	1	0.836	0.921	13.532	-0.646	-0.646	0.000	0.000	0.000	0.000
24	A	52	LEU	0	0.028	0.013	12.328	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	54	ASN	0	-0.010	-0.023	7.323	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	55	LEU	0	-0.009	-0.006	2.239	-1.044	-0.132	2.916	-1.040	-2.788	-0.001
27	A	56	THR	0	0.016	-0.008	3.174	-0.586	-0.071	0.053	-0.155	-0.412	0.000
28	A	57	PRO	0	-0.017	0.011	2.427	-2.688	-1.142	1.277	-0.735	-2.087	-0.001
29	A	58	ASN	0	-0.032	-0.024	3.094	2.261	1.604	0.102	0.767	-0.212	0.000
30	A	59	VAL	0	0.028	0.000	6.392	-0.130	-0.130	0.000	0.000	0.000	0.000
31	A	60	LEU	0	-0.059	-0.028	8.682	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	61	GLU	-1	-0.828	-0.895	2.673	-9.291	-6.806	0.668	-1.283	-1.870	-0.016
33	A	62	LYS	1	0.892	0.955	4.993	1.302	1.302	0.000	0.000	0.000	0.000
34	A	63	VAL	0	0.042	0.029	2.223	-2.986	-1.634	2.570	-1.161	-2.762	-0.005
35	A	64	THR	0	-0.049	-0.004	3.590	0.428	0.734	0.006	-0.027	-0.285	0.000
36	A	65	ILE	0	0.006	0.005	5.787	0.443	0.388	-0.001	-0.010	0.066	0.000
37	A	66	LYS	1	0.923	0.976	8.494	-0.927	-0.927	0.000	0.000	0.000	0.000
38	A	67	CYS	0	-0.083	-0.013	11.096	0.089	0.089	0.000	0.000	0.000	0.000
39	A	68	GLY	0	0.073	0.047	14.130	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	69	SER	0	-0.076	-0.074	16.835	0.011	0.011	0.000	0.000	0.000	0.000
41	A	70	ASP	-1	-0.797	-0.870	19.427	0.192	0.192	0.000	0.000	0.000	0.000
42	A	71	LYS	1	0.831	0.907	21.713	-0.229	-0.229	0.000	0.000	0.000	0.000
43	A	72	LEU	0	-0.009	0.012	17.743	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	73	ASN	0	0.030	0.017	20.685	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	74	TYR	0	-0.027	-0.022	16.428	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	75	ASN	0	0.030	0.020	19.216	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	76	LEU	0	0.014	-0.002	12.725	0.044	0.044	0.000	0.000	0.000	0.000
48	A	77	TYR	0	-0.055	0.004	16.667	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	78	PRO	0	0.116	0.032	15.335	0.035	0.035	0.000	0.000	0.000	0.000
50	A	79	PRO	0	0.021	-0.006	16.266	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	80	THR	0	0.032	0.007	14.396	0.009	0.009	0.000	0.000	0.000	0.000
52	A	81	CYS	0	-0.195	-0.071	10.824	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	82	PHE	0	0.019	0.017	9.734	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	83	GLU	-1	-0.948	-0.967	12.316	-0.233	-0.233	0.000	0.000	0.000	0.000
55	A	117	ILE	0	-0.035	-0.037	15.369	0.015	0.015	0.000	0.000	0.000	0.000
56	A	118	ASN	0	-0.011	0.002	15.310	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	119	GLU	-1	-0.914	-0.972	10.771	0.141	0.141	0.000	0.000	0.000	0.000
58	A	120	VAL	0	0.003	0.014	10.099	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	121	SER	0	-0.045	-0.066	6.791	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	122	PHE	0	0.058	0.040	7.464	0.086	0.086	0.000	0.000	0.000	0.000
61	A	123	ARG	1	0.877	0.917	7.033	0.931	0.931	0.000	0.000	0.000	0.000
62	A	124	ILE	0	0.040	0.038	5.108	0.216	0.216	0.000	0.000	0.000	0.000
63	A	125	PRO	0	0.063	0.038	9.291	-0.116	-0.116	0.000	0.000	0.000	0.000
64	A	126	PRO	0	0.002	-0.016	12.243	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	127	ASN	0	-0.032	-0.019	12.311	0.124	0.124	0.000	0.000	0.000	0.000
66	A	128	MET	0	0.020	0.000	15.557	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	129	MET	0	-0.013	0.011	17.510	0.020	0.020	0.000	0.000	0.000	0.000
68	A	130	PRO	0	0.000	-0.001	15.729	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	131	GLU	-1	-0.889	-0.926	13.782	-0.235	-0.235	0.000	0.000	0.000	0.000
70	A	132	LYS	1	0.892	0.929	14.410	0.063	0.063	0.000	0.000	0.000	0.000
71	A	133	PRO	0	-0.009	-0.002	11.036	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	134	ILE	0	0.040	0.040	10.637	0.028	0.028	0.000	0.000	0.000	0.000
73	A	135	TYR	0	-0.059	-0.065	10.600	0.027	0.027	0.000	0.000	0.000	0.000
74	A	137	PHE	0	-0.003	-0.010	13.249	0.092	0.092	0.000	0.000	0.000	0.000
75	A	139	GLU	-1	-0.797	-0.898	15.478	0.208	0.208	0.000	0.000	0.000	0.000
76	A	140	ASN	0	-0.003	-0.019	19.074	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	141	LYS	1	0.946	0.966	21.293	-0.148	-0.148	0.000	0.000	0.000	0.000
78	A	142	LYS	1	0.976	1.006	25.001	-0.204	-0.204	0.000	0.000	0.000	0.000
79	A	158	ASP	-1	-0.948	-0.966	29.176	0.118	0.118	0.000	0.000	0.000	0.000
80	A	159	ILE	0	-0.056	-0.026	26.767	0.007	0.007	0.000	0.000	0.000	0.000
81	A	160	ILE	0	-0.035	-0.030	20.643	0.002	0.002	0.000	0.000	0.000	0.000
82	A	161	ASN	0	-0.015	0.017	19.747	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	162	ARG	1	0.873	0.915	17.732	-0.242	-0.242	0.000	0.000	0.000	0.000
84	A	163	GLY	0	0.033	0.017	13.563	0.046	0.046	0.000	0.000	0.000	0.000
85	A	164	ILE	0	-0.052	-0.028	13.263	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	165	VAL	0	0.022	-0.005	7.409	0.148	0.148	0.000	0.000	0.000	0.000
87	A	166	GLU	-1	-0.817	-0.872	8.964	0.109	0.109	0.000	0.000	0.000	0.000
88	A	167	ILE	0	-0.015	-0.012	5.038	0.146	0.146	0.000	0.000	0.000	0.000
89	A	168	ILE	0	0.011	0.000	7.012	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	169	ILE	0	0.015	0.007	7.289	-0.227	-0.227	0.000	0.000	0.000	0.000
91	A	170	PRO	0	-0.039	0.004	7.145	0.104	0.104	0.000	0.000	0.000	0.000
92	A	171	SER	0	0.017	0.000	9.738	0.046	0.046	0.000	0.000	0.000	0.000
93	A	172	LEU	0	-0.061	-0.036	13.223	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	173	ASN	0	0.001	-0.010	15.151	0.071	0.071	0.000	0.000	0.000	0.000
95	A	174	GLU	-1	-0.924	-0.962	18.018	-0.305	-0.305	0.000	0.000	0.000	0.000
96	A	175	LYS	1	0.905	0.939	18.651	0.230	0.230	0.000	0.000	0.000	0.000
97	A	176	VAL	0	-0.010	0.004	16.599	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	177	LYS	1	0.842	0.926	19.179	0.408	0.408	0.000	0.000	0.000	0.000
99	A	178	GLY	0	0.025	-0.001	21.227	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	179	CYS	0	-0.123	-0.031	23.566	0.015	0.015	0.000	0.000	0.000	0.000
101	A	180	ASP	-1	-0.682	-0.784	24.832	-0.268	-0.268	0.000	0.000	0.000	0.000
102	A	181	PHE	0	-0.041	-0.045	26.047	0.017	0.017	0.000	0.000	0.000	0.000
103	A	182	THR	0	-0.074	-0.056	26.806	0.012	0.012	0.000	0.000	0.000	0.000
104	A	183	THR	0	0.002	-0.002	27.578	0.012	0.012	0.000	0.000	0.000	0.000
105	A	184	SER	0	0.003	0.010	29.346	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	185	GLU	-1	-0.941	-0.964	29.298	-0.164	-0.164	0.000	0.000	0.000	0.000
107	A	186	SER	0	-0.024	-0.028	23.984	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	187	THR	0	0.043	0.008	20.480	0.003	0.003	0.000	0.000	0.000	0.000
109	A	188	ILE	0	-0.053	-0.005	18.219	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	189	PHE	0	-0.001	-0.003	19.632	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	190	SER	0	-0.028	-0.014	22.500	0.018	0.018	0.000	0.000	0.000	0.000
112	A	191	LYS	1	0.882	0.941	24.730	0.231	0.231	0.000	0.000	0.000	0.000
113	A	192	GLY	0	0.039	0.023	26.875	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	193	TYR	0	-0.025	-0.011	29.159	0.007	0.007	0.000	0.000	0.000	0.000
115	A	194	SER	0	-0.020	-0.040	31.995	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	195	ILE	0	0.056	0.004	34.450	0.001	0.001	0.000	0.000	0.000	0.000
117	A	196	ASN	0	0.023	-0.006	36.084	0.001	0.001	0.000	0.000	0.000	0.000
118	A	197	GLU	-1	-0.842	-0.887	35.745	-0.141	-0.141	0.000	0.000	0.000	0.000
119	A	198	ILE	0	0.032	0.021	33.022	0.003	0.003	0.000	0.000	0.000	0.000
120	A	199	SER	0	-0.013	0.015	36.524	0.004	0.004	0.000	0.000	0.000	0.000
121	A	200	ASN	0	0.026	-0.013	39.759	0.000	0.000	0.000	0.000	0.000	0.000
122	A	201	LYS	1	0.804	0.933	39.710	0.119	0.119	0.000	0.000	0.000	0.000
123	A	202	SER	0	-0.025	-0.027	44.507	0.002	0.002	0.000	0.000	0.000	0.000
124	A	203	SER	0	0.064	0.006	47.158	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	204	ASN	0	0.010	0.010	48.370	0.001	0.001	0.000	0.000	0.000	0.000
126	A	205	ASN	0	0.021	0.045	43.245	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	206	GLN	0	0.032	-0.005	43.155	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	207	GLN	0	-0.049	-0.018	41.458	0.000	0.000	0.000	0.000	0.000	0.000
129	A	208	ASP	-1	-0.857	-0.929	36.297	-0.131	-0.131	0.000	0.000	0.000	0.000
130	A	209	ILE	0	-0.054	-0.016	33.352	0.003	0.003	0.000	0.000	0.000	0.000
131	A	210	VAL	0	0.013	0.009	33.017	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	212	THR	0	0.025	0.000	29.290	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	213	VAL	0	-0.006	0.002	23.240	0.004	0.004	0.000	0.000	0.000	0.000
134	A	214	LYS	1	0.856	0.928	26.704	0.222	0.222	0.000	0.000	0.000	0.000
135	A	215	ALA	0	0.010	0.007	21.572	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	216	HIS	1	0.851	0.916	19.752	0.377	0.377	0.000	0.000	0.000	0.000
137	A	217	ALA	0	0.042	0.007	18.814	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	218	ASN	0	0.005	-0.013	14.167	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	219	ASP	-1	-0.809	-0.874	15.255	-0.450	-0.450	0.000	0.000	0.000	0.000
140	A	220	LEU	0	-0.027	-0.006	12.571	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	221	ILE	0	-0.014	-0.017	15.930	0.063	0.063	0.000	0.000	0.000	0.000
142	A	222	GLY	0	0.038	-0.007	17.764	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	223	PHE	0	-0.048	-0.030	19.870	0.031	0.031	0.000	0.000	0.000	0.000
144	A	224	LYS	1	0.952	0.979	21.888	0.238	0.238	0.000	0.000	0.000	0.000
145	A	225	CYS	0	-0.049	0.008	23.985	0.010	0.010	0.000	0.000	0.000	0.000
146	A	226	PRO	0	0.066	0.024	26.917	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	227	SER	0	0.023	0.013	27.694	0.002	0.002	0.000	0.000	0.000	0.000
148	A	228	ASN	0	-0.017	-0.022	28.759	0.005	0.005	0.000	0.000	0.000	0.000
149	A	229	TYR	0	-0.012	0.001	30.446	0.009	0.009	0.000	0.000	0.000	0.000
150	A	230	SER	0	0.038	0.036	29.887	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	231	VAL	0	-0.004	-0.023	25.350	0.000	0.000	0.000	0.000	0.000	0.000
152	A	232	GLU	-1	-0.972	-0.952	28.535	-0.145	-0.145	0.000	0.000	0.000	0.000
153	A	233	PRO	0	0.034	-0.015	26.412	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	234	HIS	0	0.055	0.014	24.963	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	235	ASP	-1	-0.857	-0.920	22.638	-0.255	-0.255	0.000	0.000	0.000	0.000
156	A	236	CYS	0	-0.016	0.020	22.796	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	237	PHE	0	0.000	-0.024	19.057	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	238	VAL	0	-0.010	0.012	18.917	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	239	SER	0	-0.034	-0.031	21.270	0.026	0.026	0.000	0.000	0.000	0.000
160	A	240	ALA	0	0.002	-0.004	24.693	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	241	PHE	0	0.012	0.009	26.750	0.013	0.013	0.000	0.000	0.000	0.000
162	A	242	ASN	0	-0.053	-0.031	29.931	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	243	LEU	0	0.018	0.000	31.966	0.007	0.007	0.000	0.000	0.000	0.000
164	A	244	SER	0	-0.039	-0.008	33.990	0.006	0.006	0.000	0.000	0.000	0.000
165	A	245	GLY	0	0.038	0.019	35.027	0.005	0.005	0.000	0.000	0.000	0.000
166	A	246	LYS	1	0.942	0.967	32.874	0.138	0.138	0.000	0.000	0.000	0.000
167	A	247	ASN	0	0.017	0.001	28.334	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	248	GLU	-1	-0.836	-0.922	28.209	-0.151	-0.151	0.000	0.000	0.000	0.000
169	A	249	ASN	0	-0.007	0.003	22.780	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	250	LEU	0	0.064	0.040	22.199	0.011	0.011	0.000	0.000	0.000	0.000
171	A	251	GLU	-1	-0.845	-0.964	18.784	-0.304	-0.304	0.000	0.000	0.000	0.000
172	A	252	ASN	0	-0.054	-0.014	21.401	0.002	0.002	0.000	0.000	0.000	0.000
173	A	253	LYS	1	0.752	0.871	24.277	0.184	0.184	0.000	0.000	0.000	0.000
174	A	254	LEU	0	0.016	-0.019	21.083	0.000	0.000	0.000	0.000	0.000	0.000
175	A	255	LYS	1	0.918	1.019	17.196	0.241	0.241	0.000	0.000	0.000	0.000
176	A	256	LEU	0	-0.048	-0.018	16.685	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	257	THR	0	0.003	0.003	11.744	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	258	ASN	0	-0.014	-0.028	7.092	0.052	0.052	0.000	0.000	0.000	0.000
179	A	259	ILE	0	0.012	0.009	11.093	0.012	0.012	0.000	0.000	0.000	0.000
180	A	260	ILE	0	-0.065	-0.025	11.125	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	261	MET	0	-0.023	-0.007	15.060	0.034	0.034	0.000	0.000	0.000	0.000
182	A	262	ASP	-1	-0.800	-0.891	17.298	-0.377	-0.377	0.000	0.000	0.000	0.000
183	A	263	HIS	0	0.007	-0.022	19.058	0.017	0.017	0.000	0.000	0.000	0.000
184	A	264	TYR	0	-0.043	0.009	19.183	0.039	0.039	0.000	0.000	0.000	0.000
185	A	265	ASN	0	-0.067	-0.058	19.060	0.036	0.036	0.000	0.000	0.000	0.000
186	A	266	ASN	0	-0.037	-0.014	23.049	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	267	THR	0	-0.060	-0.028	18.877	0.008	0.008	0.000	0.000	0.000	0.000
188	A	268	PHE	0	0.017	0.020	18.784	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	269	TYR	0	0.028	-0.014	14.693	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	270	SER	0	0.019	0.017	14.505	0.000	0.000	0.000	0.000	0.000	0.000
191	A	271	ARG	1	0.914	0.964	10.301	1.001	1.001	0.000	0.000	0.000	0.000
192	A	272	LEU	0	-0.017	-0.003	14.776	0.027	0.027	0.000	0.000	0.000	0.000
193	A	273	PRO	0	0.048	0.024	15.848	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	274	SER	0	0.055	0.026	14.784	0.017	0.017	0.000	0.000	0.000	0.000
195	A	275	LEU	0	-0.038	-0.016	16.610	0.041	0.041	0.000	0.000	0.000	0.000
196	A	276	ILE	0	-0.037	-0.003	20.096	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	277	SER	0	0.037	0.003	22.857	0.009	0.009	0.000	0.000	0.000	0.000
198	A	278	ASP	-1	-0.874	-0.931	26.049	-0.152	-0.152	0.000	0.000	0.000	0.000
199	A	279	ASN	0	-0.046	-0.030	27.224	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	280	TRP	0	0.023	0.014	25.897	0.014	0.014	0.000	0.000	0.000	0.000
201	A	281	LYS	1	0.854	0.911	27.776	0.153	0.153	0.000	0.000	0.000	0.000
202	A	282	PHE	0	-0.027	-0.005	22.332	0.007	0.007	0.000	0.000	0.000	0.000
203	A	283	PHE	0	0.036	0.000	27.987	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	285	VAL	0	0.019	0.000	28.169	0.003	0.003	0.000	0.000	0.000	0.000
205	A	287	SER	0	-0.042	-0.031	30.772	0.013	0.013	0.000	0.000	0.000	0.000
206	A	288	LYS	1	0.941	0.955	33.819	0.116	0.116	0.000	0.000	0.000	0.000
207	A	289	ASP	-1	-0.904	-0.945	36.377	-0.105	-0.105	0.000	0.000	0.000	0.000
208	A	290	ASN	0	-0.071	-0.056	40.062	0.003	0.003	0.000	0.000	0.000	0.000
209	A	291	GLU	-1	-0.851	-0.880	37.495	-0.111	-0.111	0.000	0.000	0.000	0.000
210	A	292	LYS	1	0.834	0.924	37.850	0.116	0.116	0.000	0.000	0.000	0.000
211	A	293	LYS	1	0.924	0.973	35.263	0.122	0.122	0.000	0.000	0.000	0.000
212	A	294	LEU	0	-0.016	-0.009	31.233	0.001	0.001	0.000	0.000	0.000	0.000
213	A	295	VAL	0	0.028	0.014	31.203	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	296	PHE	0	0.029	0.020	22.495	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	297	THR	0	0.025	-0.004	28.012	0.001	0.001	0.000	0.000	0.000	0.000
216	A	298	VAL	0	-0.005	0.008	23.311	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	299	GLU	-1	-0.834	-0.918	26.548	-0.161	-0.161	0.000	0.000	0.000	0.000
218	A	300	ALA	0	0.008	0.010	23.928	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	301	SER	0	-0.003	-0.012	25.510	0.019	0.019	0.000	0.000	0.000	0.000
220	A	302	ILE	0	0.012	0.015	25.159	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	303	SER	0	-0.044	-0.032	23.222	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	304	SER	0	0.010	0.003	21.176	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	305	ALA	0	0.010	0.016	16.099	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:LEU)