FMO DATABASE

FMODB ID: G5L61

Calculation Name: 1ZBS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBS

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MVG4

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	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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3707742.164657
FMO2-HF: Nuclear repulsion	3598828.249276
FMO2-HF: Total energy	-108913.915381
FMO2-MP2: Total energy	-109227.982113

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.
-33.263	-21.358	19.477	-10.525	-20.861	-0.04

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 : -0.034 / q_NPA : -0.009

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	LEU	0	-0.005	-0.003	3.828	0.237	2.452	-0.009	-1.157	-1.049	0.003
4	A	4	ILE	0	0.019	0.004	6.185	0.028	0.028	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.006	-0.001	9.405	0.321	0.321	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.896	-0.948	12.810	-0.277	-0.277	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.025	0.022	16.290	0.093	0.093	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.069	0.045	19.398	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.023	-0.003	22.756	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.139	-0.092	24.520	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.893	0.964	19.246	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.015	-0.013	15.762	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.810	-0.884	15.097	0.250	0.250	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.079	0.027	10.238	-0.131	-0.131	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.076	-0.035	8.648	0.347	0.347	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.017	0.028	2.996	-0.677	-0.523	2.243	-0.482	-1.914	-0.001
17	A	17	ALA	0	0.025	0.007	3.759	0.986	1.398	0.002	-0.100	-0.315	0.000
18	A	18	LYS	1	0.873	0.902	2.344	-15.045	-10.844	3.652	-2.982	-4.871	-0.014
19	A	19	GLU	-1	-0.838	-0.899	3.647	2.604	2.841	0.015	-0.014	-0.238	0.000
20	A	20	GLY	0	0.061	0.048	6.522	0.110	0.110	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.856	0.929	7.311	-1.105	-1.105	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.035	0.006	6.263	0.258	0.258	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.023	-0.025	2.785	-0.911	0.031	1.175	-0.337	-1.781	0.001
24	A	24	GLY	0	0.008	0.002	6.138	0.718	0.791	-0.001	-0.004	-0.068	0.000
25	A	25	ARG	1	0.775	0.855	7.978	-0.644	-0.644	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.039	0.018	7.721	0.040	0.040	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.056	-0.036	13.141	-0.149	-0.149	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.017	-0.021	15.404	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.027	0.002	18.245	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.011	0.000	20.947	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.023	0.005	16.550	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.053	0.035	20.540	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.062	0.029	21.317	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.053	-0.006	23.862	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.039	-0.037	27.119	0.019	0.019	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.003	0.005	24.115	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.815	-0.918	26.966	-0.190	-0.190	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.857	0.869	22.952	0.319	0.319	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.048	-0.047	23.565	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.816	-0.892	24.606	-0.109	-0.109	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.040	-0.014	20.128	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.803	-0.865	19.774	-0.268	-0.268	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.008	0.010	19.788	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.041	0.049	20.080	0.022	0.022	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.015	-0.006	15.302	0.040	0.040	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.811	0.864	15.181	0.217	0.217	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.058	-0.047	17.187	0.035	0.035	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.832	-0.884	17.433	0.091	0.091	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.024	-0.016	11.574	0.083	0.083	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.017	-0.004	11.780	0.140	0.140	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.028	-0.016	12.126	0.151	0.151	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.016	0.012	12.295	0.121	0.121	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.023	-0.011	5.252	0.318	0.318	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.035	0.021	7.867	0.540	0.540	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.075	-0.049	7.456	-0.225	-0.225	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.866	0.937	2.720	-8.672	-9.334	5.050	-1.270	-3.119	0.009
57	A	57	ALA	0	0.045	0.029	4.580	-0.507	-0.238	0.009	-0.067	-0.211	0.000
58	A	58	SER	0	0.036	0.011	6.628	-0.672	-0.672	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.040	-0.030	2.301	-0.627	-0.338	3.344	-1.174	-2.460	-0.003
60	A	60	ILE	0	-0.049	-0.014	2.128	-12.603	-9.931	3.977	-2.676	-3.973	-0.035
61	A	61	ARG	1	0.787	0.852	3.329	4.980	5.918	0.021	-0.248	-0.712	0.000
62	A	62	ALA	0	0.024	0.008	5.227	1.510	1.675	-0.001	-0.014	-0.150	0.000
63	A	63	VAL	0	0.009	-0.011	6.567	-0.984	-0.984	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.041	-0.015	7.836	0.153	0.153	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.000	-0.013	11.829	0.117	0.117	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.003	-0.007	13.842	0.051	0.051	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.089	0.022	17.386	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.008	0.003	20.463	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.009	-0.013	23.799	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.030	0.011	20.683	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.005	-0.007	23.122	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.068	0.019	24.959	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.019	0.000	26.031	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.808	0.890	26.127	0.212	0.212	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.018	0.012	21.263	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.026	-0.001	20.891	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.043	0.022	21.487	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.044	0.013	17.555	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.065	-0.032	16.990	-0.060	-0.060	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.735	-0.842	16.854	-0.443	-0.443	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.008	0.016	18.336	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.004	-0.027	12.718	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.937	-0.960	13.158	-0.997	-0.997	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.023	-0.040	14.587	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.101	-0.023	10.617	0.118	0.118	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.067	-0.034	7.961	0.075	0.075	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.039	0.038	11.230	-0.224	-0.224	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.042	-0.032	11.116	0.064	0.064	0.000	0.000	0.000	0.000
89	A	89	CYS	0	-0.030	0.022	8.823	-0.686	-0.686	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.793	-0.857	7.851	-2.407	-2.407	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.845	0.906	9.818	1.750	1.750	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.040	0.025	10.716	-0.375	-0.375	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.869	-0.913	13.226	-0.947	-0.947	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.009	-0.009	14.721	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.012	0.002	17.522	0.048	0.048	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.033	0.012	20.008	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.801	-0.919	20.672	-0.228	-0.228	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.040	0.004	21.511	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.007	0.007	20.011	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.032	0.014	17.978	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.014	-0.022	18.613	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.038	0.007	20.958	0.019	0.019	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.888	0.953	16.683	0.554	0.554	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.076	-0.033	17.387	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.045	-0.019	18.442	0.040	0.040	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.039	-0.007	21.913	0.023	0.023	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.022	0.026	18.734	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.961	-0.988	19.176	-0.270	-0.270	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.070	-0.034	21.271	0.017	0.017	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.799	-0.887	24.972	-0.132	-0.132	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.011	-0.003	27.773	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.021	-0.001	28.631	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.011	0.010	25.375	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.027	-0.015	27.507	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.032	-0.014	23.875	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.018	0.008	27.247	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.008	0.006	27.312	0.013	0.013	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.004	-0.005	27.867	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.050	0.025	29.332	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.059	-0.042	29.922	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.012	-0.023	26.677	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.040	0.010	29.739	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	CYS	0	-0.043	-0.003	27.103	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.052	0.038	29.802	0.011	0.011	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.016	-0.013	21.199	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.738	-0.888	25.870	-0.232	-0.232	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.050	0.052	23.681	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.808	0.878	18.179	0.338	0.338	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.867	-0.920	21.562	-0.336	-0.336	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.016	-0.011	24.259	0.024	0.024	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.789	0.886	27.038	0.225	0.225	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.013	-0.004	30.654	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.016	-0.032	30.123	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.020	0.016	32.123	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.011	-0.007	32.999	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.019	0.022	31.052	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.006	-0.010	34.331	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.032	0.033	34.550	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.042	-0.001	35.169	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.036	-0.004	36.885	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.040	-0.022	39.425	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.027	0.016	38.063	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.900	-0.955	33.569	-0.069	-0.069	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.738	-0.838	35.268	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.023	0.011	35.142	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.038	-0.010	32.501	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.031	0.006	32.217	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.009	0.004	33.624	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.059	-0.022	35.465	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.007	0.001	35.323	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.060	0.035	37.462	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.862	0.915	38.917	0.037	0.037	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.026	-0.009	41.047	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.026	0.027	41.515	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.021	0.011	41.977	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.010	-0.004	44.668	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.030	-0.043	46.203	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.016	0.002	45.307	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.016	-0.018	46.953	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.889	0.951	50.242	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.041	0.036	52.475	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.115	-0.052	50.857	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.032	-0.023	45.923	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.012	-0.010	49.492	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.902	-0.952	51.808	0.023	0.023	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.078	0.055	52.531	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.047	-0.026	45.670	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.019	-0.009	47.495	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.814	-0.918	48.344	0.022	0.022	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.021	0.003	46.802	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.002	0.000	40.633	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.024	-0.022	44.078	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.060	-0.043	45.841	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.899	-0.929	39.888	0.056	0.056	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.085	-0.074	36.941	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.031	0.008	41.520	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.041	-0.018	41.110	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.008	-0.003	45.514	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.019	-0.004	47.405	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.007	-0.005	48.341	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.755	-0.878	44.825	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.001	0.018	43.458	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.020	-0.012	43.876	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.864	-0.922	43.908	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.001	-0.013	40.063	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.062	-0.036	40.152	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.050	-0.031	41.581	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.908	0.963	42.964	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.869	0.928	38.136	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.005	0.007	34.300	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.006	-0.017	30.332	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.074	0.047	34.033	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.016	0.002	30.900	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.872	0.934	27.878	0.054	0.054	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.026	0.019	32.479	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.025	-0.010	35.716	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.015	-0.016	31.817	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.011	0.003	32.939	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.018	0.015	33.938	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.020	-0.004	32.937	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.033	0.007	32.481	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.062	0.041	34.971	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.016	-0.002	37.652	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.022	0.004	34.953	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.064	-0.039	35.960	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	HIS	1	0.879	0.940	38.884	-0.041	-0.041	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.023	-0.002	37.227	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.890	-0.939	41.714	0.036	0.036	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.022	0.018	44.787	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.019	0.001	45.920	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.026	0.025	47.154	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.010	41.727	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.005	0.004	41.297	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.041	-0.048	42.674	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.013	0.014	41.487	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.020	0.001	37.525	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	217	GLN	0	-0.035	-0.020	39.662	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	ASN	0	0.028	0.005	41.189	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.015	0.023	39.208	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.012	-0.004	34.676	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.807	-0.886	38.154	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.861	-0.930	41.085	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.007	-0.012	31.940	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.008	0.007	35.493	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.039	-0.025	38.151	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.769	0.865	39.736	0.046	0.046	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.054	-0.039	34.468	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.008	0.008	33.918	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.001	-0.003	36.401	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.953	0.969	39.271	0.070	0.070	0.000	0.000	0.000	0.000
231	A	231	TYR	0	0.037	0.015	33.035	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.104	-0.054	37.070	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.775	0.846	34.023	0.101	0.101	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.005	0.002	36.170	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.848	-0.905	36.424	-0.074	-0.074	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.032	-0.003	31.424	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.035	-0.002	30.330	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.001	-0.006	30.654	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.051	0.050	25.986	0.019	0.019	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.001	-0.014	27.008	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.031	0.015	20.894	0.011	0.011	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.046	0.022	23.981	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.002	-0.013	25.031	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.009	0.000	26.845	0.010	0.010	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.032	0.016	27.376	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.011	-0.008	26.026	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	HIS	0	-0.036	-0.037	26.940	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.020	0.015	30.734	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.876	0.938	29.603	-0.068	-0.068	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.810	-0.879	32.379	0.045	0.045	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.011	0.007	35.789	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.008	0.007	31.470	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.007	-0.026	34.021	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.084	-0.031	35.987	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.001	-0.004	38.373	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.011	-0.002	33.679	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.955	0.984	38.117	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.861	0.928	40.443	0.012	0.012	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.854	0.918	40.778	0.032	0.032	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.025	-0.004	42.815	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.028	0.001	37.463	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.023	-0.004	35.434	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.033	-0.015	30.309	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	264	GLY	0	-0.012	0.004	29.430	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.029	-0.042	25.289	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.019	0.000	26.274	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.014	0.018	20.425	0.021	0.021	0.000	0.000	0.000	0.000
268	A	268	GLN	0	0.025	0.007	22.495	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.037	-0.022	17.032	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.066	0.040	17.260	0.024	0.024	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.005	0.011	11.238	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.787	-0.899	12.845	0.210	0.210	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.026	0.023	13.734	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.002	0.004	12.397	-0.058	-0.058	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.030	-0.013	8.402	-0.165	-0.165	0.000	0.000	0.000	0.000
276	A	276	GLN	0	0.030	0.002	9.939	-0.135	-0.135	0.000	0.000	0.000	0.000
277	A	277	TYR	0	0.026	0.028	12.538	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	278	HIS	0	0.043	0.013	8.849	0.120	0.120	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.030	0.004	8.579	-0.256	-0.256	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.061	-0.042	9.503	0.115	0.115	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.032	-0.004	12.313	0.075	0.075	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.019	0.002	7.752	-0.337	-0.337	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.004	0.010	11.152	-0.118	-0.118	0.000	0.000	0.000	0.000

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