FMO DATABASE

FMODB ID: 1N27Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3702043.412582
FMO2-HF: Nuclear repulsion	3593130.357598
FMO2-HF: Total energy	-108913.054984
FMO2-MP2: Total energy	-109227.23681

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.
-30.777	-19.906	21.332	-10.616	-21.586	-0.044

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 : -0.007

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	-0.011	-0.006	3.864	-0.074	2.306	-0.013	-1.267	-1.100	0.003
4	A	4	ILE	0	-0.008	-0.010	6.481	0.068	0.068	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.021	0.007	9.320	0.308	0.308	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.897	-0.955	12.666	-0.321	-0.321	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.015	-0.005	15.934	0.095	0.095	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.079	0.034	18.965	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.027	-0.013	22.395	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.109	-0.092	24.087	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.961	0.999	19.383	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.007	-0.010	15.577	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.816	-0.883	14.726	0.171	0.171	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.070	0.027	10.312	-0.136	-0.136	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.057	-0.030	8.400	0.285	0.285	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.007	0.030	2.823	-0.341	-0.725	3.206	-0.610	-2.212	-0.001
17	A	17	ALA	0	0.038	0.015	4.008	1.137	1.570	0.002	-0.097	-0.338	0.000
18	A	18	LYS	1	0.864	0.891	2.267	-13.950	-10.370	4.692	-3.037	-5.234	-0.020
19	A	19	GLU	-1	-0.831	-0.890	3.529	2.469	2.690	0.025	0.048	-0.293	0.000
20	A	20	GLY	0	0.047	0.031	6.195	0.136	0.136	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.867	0.939	6.989	-0.762	-0.762	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.025	0.015	6.139	0.306	0.306	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.030	-0.031	2.720	-0.948	-0.077	0.842	-0.273	-1.440	0.000
24	A	24	GLY	0	-0.034	-0.016	6.695	0.192	0.192	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.814	0.882	7.839	-0.618	-0.618	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.012	0.018	7.409	0.037	0.037	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.059	-0.046	12.916	-0.144	-0.144	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.010	0.003	15.619	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.048	-0.047	17.896	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.000	0.012	20.320	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.062	0.027	16.612	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.065	0.027	20.846	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.045	0.028	21.443	0.023	0.023	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.054	-0.021	24.027	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.074	-0.038	26.823	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.008	-0.007	24.148	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.851	-0.938	26.843	-0.171	-0.171	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.827	0.858	23.167	0.301	0.301	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.009	-0.033	23.272	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.874	-0.919	24.513	-0.098	-0.098	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.014	-0.002	20.124	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.832	-0.890	19.779	-0.251	-0.251	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.011	0.001	20.183	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.038	0.048	19.919	0.029	0.029	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.045	0.014	15.113	0.036	0.036	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.835	0.894	15.198	0.200	0.200	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.070	-0.054	16.973	0.045	0.045	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.860	-0.909	17.245	0.081	0.081	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.030	-0.011	11.309	0.074	0.074	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.032	0.000	11.458	0.150	0.150	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.023	-0.002	12.017	0.188	0.188	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.018	0.013	12.249	0.106	0.106	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.044	-0.019	5.170	0.284	0.284	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.025	-0.029	7.964	0.565	0.565	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.011	-0.005	7.271	-0.054	-0.054	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.904	0.974	2.986	-8.279	-8.303	4.393	-1.198	-3.171	0.007
57	A	57	ALA	0	0.043	0.007	4.477	-0.527	-0.224	0.009	-0.082	-0.230	0.000
58	A	58	SER	0	0.030	0.017	6.855	-0.549	-0.549	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.047	-0.037	2.290	-0.353	-0.560	4.176	-1.325	-2.644	-0.002
60	A	60	ILE	0	-0.033	-0.013	2.138	-11.789	-9.301	3.960	-2.491	-3.958	-0.031
61	A	61	ARG	1	0.793	0.865	3.231	4.576	5.616	0.041	-0.270	-0.812	0.000
62	A	62	ALA	0	0.014	-0.004	5.047	1.377	1.547	-0.001	-0.014	-0.154	0.000
63	A	63	VAL	0	-0.002	-0.014	6.466	-1.023	-1.023	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.014	0.003	7.725	0.136	0.136	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.018	-0.002	11.613	0.120	0.120	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.001	-0.015	13.344	0.051	0.051	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.101	0.044	17.141	0.051	0.051	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.023	0.015	20.137	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.004	-0.012	23.918	0.010	0.010	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.066	-0.005	20.820	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.014	-0.006	23.213	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.038	0.003	24.928	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.012	-0.001	26.004	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.916	0.931	25.839	0.212	0.212	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.017	0.028	21.210	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.017	-0.012	20.804	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.026	0.031	21.957	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.036	0.005	17.268	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.056	-0.029	16.761	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.726	-0.822	16.804	-0.415	-0.415	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.004	0.008	18.242	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.014	-0.031	12.579	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.940	-0.963	13.438	-0.900	-0.900	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.011	-0.005	14.841	0.023	0.023	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.108	-0.039	10.642	0.122	0.122	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.076	-0.045	7.842	0.098	0.098	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.061	0.038	11.212	-0.189	-0.189	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.046	-0.020	10.871	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	CYS	0	-0.033	0.015	8.653	-0.598	-0.598	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.801	-0.855	8.000	-2.169	-2.169	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.861	0.922	9.296	1.810	1.810	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.035	0.017	10.240	-0.411	-0.411	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.883	-0.924	12.902	-0.962	-0.962	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.028	-0.016	14.592	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.008	-0.005	17.333	0.053	0.053	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.018	0.011	19.354	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.789	-0.917	20.040	-0.266	-0.266	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.060	-0.016	21.123	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.001	-0.003	19.573	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.034	0.014	17.704	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.021	-0.017	18.351	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.046	0.011	20.936	0.019	0.019	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.923	0.967	16.062	0.633	0.633	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.070	-0.019	17.128	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.047	-0.028	18.069	0.034	0.034	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.041	-0.017	21.649	0.023	0.023	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.015	0.024	18.563	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.994	-1.002	19.273	-0.306	-0.306	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.046	-0.013	21.178	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.802	-0.891	24.818	-0.152	-0.152	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.009	-0.011	27.707	0.014	0.014	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.017	0.003	28.555	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.019	0.021	24.841	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.041	-0.026	26.910	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.008	-0.003	23.861	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.015	-0.001	26.993	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.010	0.006	26.999	0.012	0.012	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.007	-0.003	27.599	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.045	0.026	28.789	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.054	-0.046	29.388	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.030	-0.004	27.005	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.047	0.033	29.484	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	CYS	0	-0.017	0.001	26.622	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.032	0.025	29.199	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.020	-0.022	21.029	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.750	-0.893	26.104	-0.241	-0.241	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.031	0.025	24.051	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.796	0.888	17.678	0.396	0.396	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.910	-0.951	21.576	-0.357	-0.357	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.013	-0.016	24.025	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.833	0.923	26.522	0.242	0.242	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.020	-0.005	30.093	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.055	-0.043	29.662	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.003	0.031	31.722	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.030	-0.019	33.107	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.041	0.033	30.748	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.009	-0.007	33.943	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.026	0.028	34.239	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.065	0.014	35.024	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.048	-0.009	36.613	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.025	-0.029	39.300	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.022	0.023	37.896	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.906	-0.951	33.191	-0.086	-0.086	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.730	-0.848	35.062	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.002	0.011	34.900	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.021	0.002	32.208	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.025	-0.012	31.892	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.004	0.002	33.333	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.043	-0.016	35.010	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.006	0.000	35.036	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.052	0.036	37.141	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.875	0.924	38.633	0.048	0.048	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.050	-0.021	40.940	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.024	0.002	41.230	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.049	0.022	41.639	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.006	0.013	44.358	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.037	-0.034	46.209	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.038	0.002	44.959	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.006	-0.014	46.872	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.867	0.942	49.962	0.015	0.015	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.030	0.030	52.355	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.076	-0.040	50.493	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.053	-0.012	45.836	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.006	-0.016	49.396	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.929	-0.969	51.823	0.015	0.015	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.097	0.067	52.315	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.037	-0.021	45.353	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.006	-0.005	47.368	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.812	-0.917	47.986	0.014	0.014	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.041	-0.013	46.720	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.022	-0.014	40.303	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.027	-0.029	43.788	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.033	-0.027	45.320	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.897	-0.913	39.529	0.043	0.043	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.077	-0.072	36.846	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.018	0.012	41.466	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.047	-0.021	40.755	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.030	0.006	45.117	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.015	-0.001	47.048	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.016	-0.010	48.038	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.793	-0.895	44.507	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.003	0.006	43.176	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.034	-0.018	43.706	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.831	-0.902	44.149	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.022	-0.024	39.787	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.045	-0.024	40.091	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.052	-0.042	41.371	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.890	0.954	43.117	0.013	0.013	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.867	0.938	38.829	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.006	0.011	34.461	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.005	-0.018	30.088	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.088	0.054	34.108	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.002	-0.005	30.789	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.910	0.961	27.929	0.059	0.059	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.026	0.021	32.286	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.004	-0.007	35.456	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.019	-0.019	31.768	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.035	-0.006	32.519	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.005	0.014	33.528	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.019	-0.003	32.346	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.049	0.007	32.068	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.049	0.042	34.660	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.005	-0.003	37.576	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.015	0.003	34.883	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.061	-0.032	35.925	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	HIS	1	0.880	0.942	38.776	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.016	0.000	37.222	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.910	-0.946	41.695	0.023	0.023	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.005	0.007	44.549	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.025	-0.005	45.774	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.027	0.013	46.858	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.014	0.014	41.778	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.028	0.019	41.072	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.039	-0.034	42.748	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.007	0.016	41.389	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.007	-0.011	37.452	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	217	GLN	0	-0.043	-0.013	39.400	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	ASN	0	0.012	-0.012	41.308	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.024	0.031	38.885	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.015	-0.002	34.302	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.808	-0.896	37.919	-0.043	-0.043	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.879	-0.941	40.641	-0.053	-0.053	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.006	-0.014	31.771	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.024	0.010	35.359	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.034	-0.019	37.836	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.775	0.876	39.788	0.058	0.058	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.070	-0.037	34.535	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.012	0.008	33.694	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.008	0.006	36.126	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.958	0.973	39.000	0.080	0.080	0.000	0.000	0.000	0.000
231	A	231	TYR	0	0.012	0.002	32.647	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.126	-0.067	37.010	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.791	0.846	33.701	0.117	0.117	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.023	0.001	35.931	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.821	-0.892	36.154	-0.091	-0.091	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.048	-0.013	31.294	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.020	0.005	29.780	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.014	-0.022	30.438	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.067	0.071	25.601	0.018	0.018	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.003	-0.022	27.049	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.040	0.015	20.764	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.026	0.021	23.699	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.009	-0.023	25.038	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.007	-0.001	26.506	0.012	0.012	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.058	0.034	27.600	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.012	-0.018	26.062	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	HIS	0	-0.036	-0.022	27.052	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.019	0.012	30.718	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.883	0.939	29.176	-0.040	-0.040	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.818	-0.899	32.377	0.021	0.021	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.012	0.001	35.760	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.000	0.000	31.321	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.017	-0.013	34.381	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.062	-0.022	36.231	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.006	0.007	38.280	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.023	0.009	33.785	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.951	0.975	38.056	0.012	0.012	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.880	0.949	40.448	0.026	0.026	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.831	0.905	40.949	0.045	0.045	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.024	-0.010	42.437	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.021	0.006	37.087	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.022	-0.004	35.302	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.037	-0.016	30.549	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	GLY	0	-0.010	0.001	29.258	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.036	-0.045	25.442	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.014	0.011	26.484	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.021	0.021	20.479	0.020	0.020	0.000	0.000	0.000	0.000
268	A	268	GLN	0	0.004	-0.004	22.341	-0.020	-0.020	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.006	-0.009	17.086	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.095	0.055	16.940	0.023	0.023	0.000	0.000	0.000	0.000
271	A	271	MET	0	0.002	0.009	10.096	-0.040	-0.040	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.824	-0.931	12.800	0.117	0.117	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.021	0.014	13.892	-0.026	-0.026	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.002	-0.019	12.261	-0.055	-0.055	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.044	-0.015	8.411	-0.203	-0.203	0.000	0.000	0.000	0.000
276	A	276	GLN	0	0.048	0.007	9.629	-0.141	-0.141	0.000	0.000	0.000	0.000
277	A	277	TYR	0	0.049	0.041	12.130	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	278	HIS	0	0.015	0.031	8.562	0.136	0.136	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.013	0.000	8.223	-0.360	-0.360	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.076	-0.051	9.315	0.133	0.133	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.027	0.003	12.032	0.109	0.109	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.015	0.010	8.038	-0.330	-0.330	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.003	0.004	11.123	-0.093	-0.093	0.000	0.000	0.000	0.000

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