FMO DATABASE

FMODB ID: 1N5RZ

Calculation Name: 1UMF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UMF

Chain ID: A

ChEMBL ID:

UniProt ID: P56122

Base Structure: X-ray

Registration Date: 2023-09-22

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	365
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5624927.007775
FMO2-HF: Nuclear repulsion	5483583.848189
FMO2-HF: Total energy	-141343.159587
FMO2-MP2: Total energy	-141752.977416

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:1:MET)

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

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.
-7.127	-1.788	5.114	-4.111	-6.342	-0.004

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.012

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	3	THR	0	0.006	-0.022	2.324	-3.389	0.541	4.687	-3.637	-4.981	0.007
4	A	4	LEU	0	-0.009	0.008	2.899	-2.879	-1.470	0.427	-0.474	-1.361	-0.011
5	A	5	GLY	0	0.041	0.026	5.526	0.365	0.365	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.845	0.919	7.389	0.318	0.318	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.044	-0.045	9.602	0.108	0.108	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.009	0.010	12.335	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.811	0.886	6.909	-0.863	-0.863	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.024	0.016	8.471	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.036	-0.012	6.152	0.258	0.258	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.004	-0.022	6.857	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.015	-0.011	8.272	0.052	0.052	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.020	0.020	7.836	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.897	-0.934	7.253	-1.148	-1.148	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.028	0.011	10.627	0.124	0.124	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.066	-0.053	13.846	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.035	0.023	17.323	0.032	0.032	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.846	-0.920	19.276	-0.111	-0.111	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.008	0.004	18.652	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.035	0.001	12.296	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.057	0.023	14.385	0.026	0.026	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.022	-0.013	12.135	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.028	-0.007	10.884	0.042	0.042	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.010	0.011	11.242	0.038	0.038	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.824	-0.908	11.547	0.280	0.280	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.058	0.034	13.100	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.049	-0.021	15.218	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.039	0.023	18.127	0.013	0.013	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.006	0.010	21.280	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.005	0.005	24.037	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.005	0.001	22.004	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.947	0.980	25.837	0.041	0.041	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.011	-0.028	22.954	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.800	-0.889	25.704	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.002	-0.046	25.992	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.028	0.026	27.210	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.030	-0.008	23.764	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.015	0.005	20.673	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.956	-0.979	23.656	-0.108	-0.108	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.032	-0.025	26.200	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.771	-0.854	21.533	-0.204	-0.204	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.042	-0.010	19.727	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.948	0.982	23.106	0.107	0.107	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.776	0.833	23.290	0.190	0.190	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.839	0.920	18.983	0.248	0.248	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.188	-0.112	22.573	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.020	-0.012	24.809	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.032	-0.002	26.608	0.011	0.011	0.000	0.000	0.000	0.000
50	A	50	ARG	1	1.007	1.001	29.508	0.144	0.144	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.050	-0.042	32.697	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.004	0.010	36.413	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.027	0.004	33.175	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.001	0.009	34.848	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.033	-0.025	33.586	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.069	0.014	28.750	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ARG	1	1.015	1.012	29.472	0.063	0.063	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.769	0.864	30.114	0.070	0.070	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.836	-0.900	31.531	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.877	-0.919	26.543	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.834	-0.895	22.415	-0.207	-0.207	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.928	0.984	24.551	0.087	0.087	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.013	-0.015	19.939	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.884	-0.922	21.885	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.002	-0.008	21.077	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.016	0.000	19.866	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.034	-0.032	18.742	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.047	0.032	20.173	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.039	-0.019	21.144	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.027	-0.012	24.323	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.926	-0.964	27.832	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.857	-0.910	28.335	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.021	0.007	27.087	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.009	-0.006	21.877	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.024	-0.001	22.795	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.004	0.011	20.911	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.084	-0.035	18.768	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.018	-0.010	14.467	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.022	0.023	16.066	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.026	0.002	15.903	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.027	-0.020	14.224	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.008	0.008	17.021	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.002	-0.008	17.473	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.008	0.009	19.902	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.054	-0.041	19.799	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.026	-0.026	23.302	0.023	0.023	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.849	0.905	24.413	0.082	0.082	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.009	0.009	28.462	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.949	0.979	31.505	0.072	0.072	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.006	-0.008	28.716	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.895	0.952	28.412	0.127	0.127	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.855	-0.927	30.395	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.025	0.006	25.323	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	ASH	0	-0.053	-0.045	24.866	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.043	-0.035	26.854	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.073	0.045	27.337	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.930	0.956	23.173	0.056	0.056	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.038	-0.016	22.991	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.024	0.036	24.341	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.005	0.008	19.267	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.813	0.896	18.383	0.187	0.187	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.103	0.039	20.587	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.023	0.019	19.683	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.003	0.011	17.300	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.005	-0.011	12.257	0.016	0.016	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.744	-0.849	14.154	-0.178	-0.178	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.082	0.043	16.160	0.025	0.025	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.034	0.007	12.231	0.031	0.031	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.053	-0.046	8.181	0.125	0.125	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.008	-0.005	12.434	0.071	0.071	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.036	-0.016	15.342	0.045	0.045	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.881	0.968	6.288	-1.352	-1.352	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.028	-0.008	5.333	0.482	0.482	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.034	0.043	12.110	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.077	-0.060	14.305	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.919	0.954	15.154	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.854	-0.887	15.237	-0.130	-0.130	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.053	0.025	14.621	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.868	0.919	18.198	0.134	0.134	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.021	19.018	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.022	0.013	19.937	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.001	-0.014	19.302	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.845	0.915	13.955	0.308	0.308	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.071	0.042	11.656	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.014	0.000	13.528	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.003	0.020	14.427	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.963	0.985	14.649	0.272	0.272	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.707	-0.821	9.369	-1.256	-1.256	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.058	-0.033	13.002	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.013	-0.012	15.097	0.044	0.044	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.036	0.026	11.491	0.047	0.047	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.845	0.899	8.922	1.387	1.387	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.007	-0.007	13.310	0.045	0.045	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.027	0.015	16.673	0.036	0.036	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.010	0.006	13.298	0.036	0.036	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.026	0.003	15.230	0.029	0.029	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.024	0.000	16.580	0.026	0.026	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.052	0.010	17.440	0.022	0.022	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.021	0.009	15.869	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.799	0.859	17.973	0.210	0.210	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.073	0.008	21.229	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.041	0.023	18.504	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.025	-0.019	19.331	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.851	0.918	22.760	0.094	0.094	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.953	-0.967	25.527	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.057	-0.025	23.553	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.039	-0.018	27.421	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.026	-0.004	23.149	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.008	-0.006	24.843	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.036	-0.017	19.804	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.774	-0.838	23.333	-0.127	-0.127	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.059	-0.071	22.631	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.081	0.033	24.784	0.015	0.015	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.035	-0.019	25.392	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.004	-0.006	27.272	0.014	0.014	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.824	-0.905	28.693	-0.135	-0.135	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.034	0.015	28.687	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.002	-0.008	29.837	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.035	-0.008	31.001	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.023	0.003	32.761	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.834	0.890	31.334	0.124	0.124	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.007	0.008	32.576	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.785	0.891	34.572	0.082	0.082	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.011	-0.003	36.522	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.011	-0.028	31.226	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.785	-0.872	33.774	-0.096	-0.096	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.031	-0.021	26.860	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.033	-0.016	31.316	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.035	-0.025	33.713	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.041	0.024	29.780	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.071	-0.042	27.839	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.860	0.923	30.878	0.092	0.092	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.003	0.013	32.512	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.851	-0.935	31.868	-0.110	-0.110	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.068	-0.046	30.131	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.060	-0.022	25.230	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.046	0.027	29.620	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.016	0.001	28.250	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.737	-0.867	32.452	-0.093	-0.093	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.912	-0.962	35.879	-0.083	-0.083	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.885	-0.931	38.465	-0.076	-0.076	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.094	-0.056	36.610	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.741	-0.826	35.550	-0.111	-0.111	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.791	-0.894	36.878	-0.094	-0.094	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.001	0.018	38.822	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.035	-0.032	32.535	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.822	0.895	34.706	0.095	0.095	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.034	-0.029	36.162	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.009	0.004	34.225	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.002	0.002	31.136	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.004	-0.004	33.461	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.037	-0.021	36.428	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.006	0.025	31.454	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.003	-0.005	32.367	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.806	0.906	34.042	0.082	0.082	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.009	-0.008	35.455	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	HIS	0	0.014	0.020	33.020	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.838	-0.923	30.546	-0.117	-0.117	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.099	-0.066	25.950	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.007	0.003	27.896	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.032	0.022	25.432	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.034	-0.005	25.124	0.017	0.017	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.041	-0.010	24.529	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.009	0.015	21.992	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.016	0.002	23.572	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.020	-0.034	19.599	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.787	0.876	22.820	0.136	0.136	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.019	0.021	21.935	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.853	0.898	24.074	0.125	0.125	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.065	0.032	27.131	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.043	-0.027	28.006	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.922	0.972	31.175	0.066	0.066	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.057	0.001	34.034	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.028	-0.017	34.289	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.022	0.012	33.537	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.808	0.881	31.144	0.077	0.077	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.021	0.011	24.666	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.029	0.002	24.894	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.006	0.007	25.698	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.013	-0.011	24.366	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.027	0.007	20.065	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.060	0.011	17.390	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.001	-0.016	15.270	0.022	0.022	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.012	0.003	16.351	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.001	-0.021	18.338	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.012	-0.015	13.262	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.011	0.007	12.291	-0.064	-0.064	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.937	1.016	13.542	0.182	0.182	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.060	0.013	15.035	-0.046	-0.046	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.840	-0.928	16.046	-0.270	-0.270	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.019	-0.008	13.848	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.833	0.888	7.488	0.794	0.794	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.015	0.017	11.966	-0.091	-0.091	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.003	-0.001	14.087	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.854	-0.906	7.303	-1.188	-1.188	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.004	0.000	9.665	-0.180	-0.180	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.036	-0.005	10.689	-0.048	-0.048	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.009	-0.003	12.487	0.016	0.016	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.001	0.019	9.369	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.066	-0.032	10.149	-0.133	-0.133	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.028	-0.035	12.640	0.109	0.109	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.003	-0.010	13.796	0.051	0.051	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.006	0.040	15.245	0.068	0.068	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.847	0.903	15.720	0.361	0.361	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.031	0.016	18.569	0.022	0.022	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.008	-0.005	16.029	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.797	-0.873	19.443	-0.168	-0.168	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.022	0.003	18.855	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.082	0.029	22.881	0.015	0.015	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.707	0.848	26.521	0.107	0.107	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.009	0.012	25.315	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.023	0.005	25.514	0.010	0.010	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.812	-0.892	27.642	-0.103	-0.103	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.020	-0.037	27.959	0.011	0.011	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.089	-0.038	29.322	0.009	0.009	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.018	-0.002	31.179	0.007	0.007	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.055	-0.014	33.991	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.869	0.918	35.450	0.064	0.064	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.068	0.018	35.854	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.028	-0.027	36.935	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.848	-0.901	37.911	-0.067	-0.067	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.003	0.007	27.985	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASN	0	0.025	0.002	33.850	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.725	-0.812	31.520	-0.099	-0.099	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.004	0.001	34.741	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.018	-0.004	34.720	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.835	-0.912	37.999	-0.053	-0.053	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.042	-0.033	39.173	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.925	0.959	39.188	0.052	0.052	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.009	0.003	35.679	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.017	-0.015	31.204	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.026	-0.018	35.336	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.085	-0.060	34.999	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.004	-0.025	28.462	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.883	0.952	30.200	0.076	0.076	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.030	-0.023	27.186	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.024	0.003	25.660	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.003	0.025	24.882	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	279	VAL	0	-0.057	-0.030	20.451	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.033	0.019	23.799	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.003	0.000	24.281	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	GLY	0	-0.018	-0.017	20.217	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.004	-0.007	19.610	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.022	0.005	22.122	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.015	-0.002	23.775	0.006	0.006	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.010	0.019	26.947	0.009	0.009	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.769	-0.861	28.864	-0.087	-0.087	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.842	-0.928	27.340	-0.130	-0.130	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.005	0.006	20.901	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.053	-0.028	24.318	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.025	0.007	18.706	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.936	0.989	22.180	0.173	0.173	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.003	-0.009	17.902	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	294	HIS	0	-0.015	-0.023	20.681	0.018	0.018	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.005	-0.009	18.132	-0.036	-0.036	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.842	0.916	17.899	0.325	0.325	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.038	0.017	22.453	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	298	THR	0	-0.041	-0.044	22.209	-0.023	-0.023	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.022	0.000	18.980	0.017	0.017	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.071	-0.031	22.250	0.013	0.013	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.076	0.056	24.314	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	PHE	0	-0.023	-0.006	28.037	0.007	0.007	0.000	0.000	0.000	0.000
303	A	303	GLN	0	-0.010	-0.039	30.393	0.012	0.012	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.037	-0.003	30.554	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.002	-0.002	26.131	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.837	0.899	29.471	0.045	0.045	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.027	-0.036	24.295	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.031	0.010	24.176	0.007	0.007	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.763	-0.902	24.907	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.068	-0.043	21.488	0.006	0.006	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.109	-0.059	23.980	0.019	0.019	0.000	0.000	0.000	0.000
312	A	312	GLY	0	-0.003	0.011	26.464	0.005	0.005	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.024	-0.009	27.451	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.794	-0.879	29.383	-0.039	-0.039	0.000	0.000	0.000	0.000
315	A	315	CYS	0	-0.089	-0.026	28.796	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.902	-0.954	30.438	-0.063	-0.063	0.000	0.000	0.000	0.000
317	A	317	CYS	0	-0.071	-0.019	25.402	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.097	0.035	28.692	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.014	-0.002	24.384	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.951	0.999	28.399	0.070	0.070	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.005	-0.001	29.496	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	322	ARG	0	0.039	0.012	30.339	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	323	HIS	0	-0.024	-0.021	25.728	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.871	-0.940	24.028	-0.215	-0.215	0.000	0.000	0.000	0.000
325	A	325	PRO	0	0.034	0.036	25.933	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	326	CYS	0	-0.044	-0.035	25.986	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.024	0.010	19.254	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.013	0.014	22.021	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	329	ILE	0	0.016	0.019	23.193	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	330	ARG	1	0.982	0.990	19.881	0.282	0.282	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.012	0.010	19.044	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	332	SER	0	0.023	0.006	19.071	-0.027	-0.027	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.074	0.044	20.535	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.022	-0.014	14.669	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	335	CYS	0	-0.038	-0.029	15.967	-0.048	-0.048	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.734	-0.801	17.074	-0.213	-0.213	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.044	-0.017	15.962	0.023	0.023	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.019	-0.017	10.798	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.012	0.010	13.911	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.002	-0.007	16.446	0.027	0.027	0.000	0.000	0.000	0.000
341	A	341	LEU	0	0.013	-0.002	11.521	0.027	0.027	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.021	-0.008	11.378	0.035	0.035	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.006	0.000	13.549	0.040	0.040	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.041	0.018	16.249	0.028	0.028	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.728	-0.849	11.546	-0.083	-0.083	0.000	0.000	0.000	0.000
346	A	346	MET	0	-0.055	-0.018	13.350	0.038	0.038	0.000	0.000	0.000	0.000
347	A	347	VAL	0	-0.033	-0.014	16.861	0.020	0.020	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.002	0.002	16.399	0.015	0.015	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.039	-0.025	13.180	0.013	0.013	0.000	0.000	0.000	0.000
350	A	350	ASN	0	0.040	0.030	17.567	0.011	0.011	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.006	0.007	20.974	0.006	0.006	0.000	0.000	0.000	0.000
352	A	352	THR	0	-0.060	-0.030	19.677	0.007	0.007	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.059	-0.031	22.386	0.004	0.004	0.000	0.000	0.000	0.000
354	A	354	LYS	1	0.855	0.941	24.048	0.042	0.042	0.000	0.000	0.000	0.000
355	A	355	ILE	0	0.037	0.006	27.659	0.003	0.003	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.823	-0.919	29.454	-0.030	-0.030	0.000	0.000	0.000	0.000
357	A	357	TYR	0	0.023	0.016	25.597	0.002	0.002	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.033	0.017	24.927	0.003	0.003	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.906	0.953	28.610	0.012	0.012	0.000	0.000	0.000	0.000
360	A	360	THR	0	0.041	0.018	31.412	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	ILE	0	0.034	0.012	26.620	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.045	0.024	25.050	0.002	0.002	0.000	0.000	0.000	0.000
363	A	363	ASN	0	-0.087	-0.040	31.337	0.004	0.004	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.938	-0.972	34.173	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	365	ASN	0	-0.113	-0.078	31.105	-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:1:MET)