FMO DATABASE

FMODB ID: N9LRQ

Calculation Name: 1GG3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GG3

Chain ID: A

ChEMBL ID:

UniProt ID: P11171

Base Structure: X-ray

Registration Date: 2023-06-26

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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3959493.001641
FMO2-HF: Nuclear repulsion	3846213.607661
FMO2-HF: Total energy	-113279.393979
FMO2-MP2: Total energy	-113610.227102

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.
-23.953	-18.01	15.859	-8.111	-13.692	-0.057

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 : -0.038 / q_NPA : -0.017

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	CYS	0	-0.077	-0.037	3.792	-1.276	1.342	-0.022	-1.225	-1.372	0.005
4	A	4	LYS	1	0.884	0.920	5.630	1.752	1.752	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.027	-0.020	9.107	0.129	0.129	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.010	0.001	11.712	0.103	0.103	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.003	-0.021	15.155	0.005	0.005	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.066	-0.043	17.652	0.051	0.051	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.800	-0.882	21.057	-0.583	-0.583	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.869	-0.917	20.486	-0.427	-0.427	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.011	0.016	18.037	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.057	-0.038	12.777	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.049	0.026	11.320	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.815	-0.889	9.713	-1.617	-1.617	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.018	0.003	7.965	0.049	0.049	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.033	0.016	2.149	-1.961	-1.464	1.320	-0.643	-1.174	0.000
17	A	17	VAL	0	0.001	0.020	2.771	1.440	2.782	0.099	-0.484	-0.957	-0.001
18	A	18	GLU	-1	-0.811	-0.908	1.861	-6.557	-9.948	9.694	-3.732	-2.571	-0.039
19	A	19	LYS	1	0.904	0.920	2.705	-5.150	-3.908	0.405	-0.466	-1.181	0.002
20	A	20	HIS	0	-0.056	-0.018	3.503	0.007	0.043	0.010	0.170	-0.216	0.000
21	A	21	ALA	0	0.042	0.036	5.432	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.829	0.906	7.270	0.680	0.680	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.084	0.024	9.274	-0.277	-0.277	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.029	0.006	10.796	-0.118	-0.118	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.801	-0.887	11.965	-0.775	-0.775	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.072	-0.009	9.295	0.030	0.030	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.037	0.008	7.094	-0.060	-0.060	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.812	0.906	9.568	0.768	0.768	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.901	0.957	13.187	0.742	0.742	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.049	-0.026	9.904	0.042	0.042	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.013	-0.019	12.824	0.063	0.063	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.778	-0.874	14.290	-0.686	-0.686	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.039	0.010	14.858	0.093	0.093	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.076	-0.010	15.290	0.061	0.061	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.016	-0.023	17.374	0.109	0.109	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.063	-0.020	20.104	0.065	0.065	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.025	-0.005	20.858	0.050	0.050	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.895	-0.934	22.209	-0.482	-0.482	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.800	-0.866	24.281	-0.330	-0.330	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.866	-0.929	19.516	-0.676	-0.676	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.073	-0.057	21.799	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.038	0.014	23.207	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.063	-0.035	22.900	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.048	0.046	20.343	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.019	-0.012	17.494	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.022	0.004	11.089	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.037	-0.034	14.667	0.072	0.072	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.822	-0.900	11.646	-0.868	-0.868	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.028	-0.024	13.777	0.046	0.046	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.011	0.010	16.084	0.023	0.023	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.006	-0.009	18.386	0.028	0.028	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.038	-0.026	21.169	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.919	0.989	18.805	0.378	0.378	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.008	-0.031	16.031	0.110	0.110	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.016	0.019	16.014	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.029	0.042	9.424	0.084	0.084	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.834	-0.916	14.008	-0.348	-0.348	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.051	0.014	13.588	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.021	0.000	14.408	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.804	0.885	13.122	0.357	0.357	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.827	-0.904	7.968	0.337	0.337	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.058	0.027	5.778	0.237	0.237	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.982	1.000	4.944	-2.882	-2.882	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.811	0.882	6.236	-0.153	-0.153	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.041	-0.030	9.641	0.144	0.144	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.071	0.067	5.508	0.028	0.028	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.854	0.926	7.500	-0.096	-0.096	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.020	-0.005	8.410	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.015	-0.010	8.085	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.011	0.019	6.095	-0.138	-0.138	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.001	-0.012	2.660	-5.695	-2.096	4.353	-1.731	-6.221	-0.024
72	A	72	ASN	0	0.008	0.003	5.773	-0.515	-0.515	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.017	-0.033	6.615	0.087	0.087	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.030	-0.008	11.700	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.031	0.019	15.075	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.054	-0.054	16.805	0.029	0.029	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.060	0.063	20.106	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.714	0.857	19.802	0.472	0.472	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.068	0.002	23.048	0.038	0.038	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.028	-0.036	26.288	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.041	0.042	28.853	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.032	-0.024	31.523	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.756	-0.883	35.126	-0.192	-0.192	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.000	-0.002	32.850	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.037	0.035	34.244	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.089	-0.046	35.558	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.089	-0.031	29.585	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.034	-0.030	31.058	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.882	-0.955	27.185	-0.394	-0.394	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.842	-0.932	31.344	-0.268	-0.268	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.056	0.042	25.906	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.016	-0.034	26.380	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.790	0.880	27.636	0.261	0.261	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.055	0.040	26.250	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.017	-0.019	21.738	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.049	-0.027	25.889	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.002	0.018	27.927	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.044	0.033	24.341	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.007	0.018	23.251	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.045	-0.012	25.952	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.843	0.907	28.785	0.346	0.346	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.018	0.000	23.298	0.040	0.040	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.847	-0.909	26.697	-0.336	-0.336	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.026	-0.024	28.590	0.018	0.018	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.024	0.027	28.966	0.020	0.020	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.041	-0.016	27.254	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.020	-0.014	29.325	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.806	0.900	25.328	0.339	0.339	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.009	-0.009	30.778	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.019	0.002	33.554	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.025	-0.024	36.714	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.015	-0.013	39.548	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.095	0.047	41.662	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.034	0.023	43.405	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.025	-0.004	39.759	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.010	0.016	36.849	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.076	0.033	39.385	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.052	-0.005	41.219	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.008	0.014	36.128	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.042	0.018	37.021	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.002	-0.016	37.802	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.072	-0.067	38.257	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.042	-0.025	32.929	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.004	-0.006	35.213	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.020	0.005	37.483	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.026	-0.042	33.760	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.848	-0.901	30.498	-0.345	-0.345	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.060	-0.023	33.985	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.010	0.023	37.186	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.827	-0.931	39.706	-0.159	-0.159	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.033	-0.025	43.157	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.715	-0.853	43.956	-0.145	-0.145	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.018	0.006	45.266	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.927	-0.978	42.311	-0.166	-0.166	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.048	0.016	40.326	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.119	-0.106	42.670	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.065	0.047	43.747	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.045	0.000	44.745	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.938	-1.017	43.070	-0.135	-0.135	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.057	0.027	40.039	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.006	-0.013	38.143	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.108	-0.047	37.241	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.854	-0.916	34.057	-0.206	-0.206	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.084	-0.042	32.461	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.822	0.901	25.833	0.363	0.363	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.024	0.011	32.015	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.018	-0.024	34.754	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.040	0.001	33.087	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.082	-0.039	34.107	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.037	0.009	35.324	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.007	0.002	38.130	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.956	0.956	40.505	0.144	0.144	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.938	-0.964	43.890	-0.112	-0.112	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.075	-0.043	39.422	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.758	-0.872	39.496	-0.164	-0.164	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.883	-0.939	42.483	-0.129	-0.129	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.796	0.881	45.035	0.121	0.121	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.008	0.014	39.834	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	MET	0	0.016	0.019	43.001	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.875	-0.912	44.537	-0.117	-0.117	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.034	-0.026	44.478	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	HIS	0	0.024	0.031	41.334	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.848	0.944	44.003	0.140	0.140	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.122	-0.053	47.243	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.044	-0.033	42.227	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.851	0.915	45.665	0.143	0.143	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.083	-0.052	45.170	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.051	0.003	41.249	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.005	-0.032	39.128	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.084	0.022	34.851	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.052	0.039	35.113	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.002	0.020	36.116	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.025	0.013	37.601	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.785	-0.896	32.322	-0.297	-0.297	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.018	-0.016	35.588	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.833	-0.887	37.543	-0.164	-0.164	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.001	0.003	32.746	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.029	-0.033	31.980	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.835	-0.895	36.072	-0.186	-0.186	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.037	-0.035	39.315	0.018	0.018	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.009	-0.003	34.710	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.718	0.846	36.236	0.195	0.195	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.841	0.919	37.179	0.167	0.167	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.028	0.016	36.987	0.010	0.010	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.002	0.004	37.971	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.071	-0.061	34.366	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.021	0.005	32.809	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.044	0.004	29.771	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.086	-0.045	30.794	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.796	-0.887	25.427	-0.314	-0.314	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.019	0.005	28.533	0.021	0.021	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.093	-0.048	24.655	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.983	0.985	29.134	0.138	0.138	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.073	-0.048	30.410	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.798	0.896	33.045	0.072	0.072	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.851	-0.939	36.449	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.042	-0.021	38.667	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.858	-0.924	41.276	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.090	-0.036	40.309	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.017	-0.003	40.535	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.772	-0.889	36.419	-0.079	-0.079	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.044	0.004	35.661	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.037	-0.039	32.623	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.002	0.008	32.054	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.052	0.019	31.819	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.034	-0.020	28.790	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	CYS	0	0.056	0.053	30.880	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.079	0.034	31.991	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.025	-0.014	33.300	0.015	0.015	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.038	-0.013	35.100	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.039	-0.007	32.853	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.046	-0.010	35.221	0.012	0.012	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.006	-0.003	35.920	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.015	0.001	35.949	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.978	0.972	39.085	0.081	0.081	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.861	-0.886	39.957	-0.086	-0.086	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.893	0.902	41.019	0.109	0.109	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.068	0.031	41.300	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.993	1.050	40.677	0.123	0.123	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.029	-0.067	41.835	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.000	0.025	41.219	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.924	0.939	39.627	0.129	0.129	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.031	0.005	38.211	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.018	-0.007	38.074	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	225	TRP	0	0.115	0.065	31.775	0.011	0.011	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.048	-0.014	37.047	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.869	0.943	39.477	0.097	0.097	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.022	-0.009	35.729	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.046	0.016	38.043	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.859	0.916	35.094	0.063	0.063	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.056	0.034	31.115	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.075	-0.041	31.225	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.042	0.009	25.520	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	1.002	1.016	30.899	0.022	0.022	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.959	0.985	28.227	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.006	-0.003	29.513	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.051	-0.037	30.516	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.041	0.018	30.396	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.010	-0.014	32.584	0.006	0.006	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.031	0.035	34.638	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	241	LYN	0	0.024	0.016	36.691	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.003	0.009	39.809	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.797	0.882	42.679	0.064	0.064	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.033	0.006	45.212	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.053	-0.027	47.666	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.894	-0.935	48.802	-0.068	-0.068	0.000	0.000	0.000	0.000
247	A	247	GLN	0	-0.015	-0.007	51.757	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.776	-0.893	50.771	-0.066	-0.066	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.018	0.013	52.409	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.035	-0.039	49.800	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.835	-0.939	45.286	-0.068	-0.068	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.009	0.000	44.653	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.024	-0.005	39.516	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.001	0.031	39.746	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.013	-0.005	37.318	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.036	0.021	34.529	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.846	0.916	31.888	0.053	0.053	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.023	0.027	28.136	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.066	0.011	27.605	0.014	0.014	0.000	0.000	0.000	0.000
260	A	260	SER	0	0.025	0.008	25.017	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	TYR	0	0.028	0.006	21.920	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.960	0.993	18.925	0.048	0.048	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.038	0.021	23.040	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.054	0.030	24.962	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.934	0.977	21.105	0.072	0.072	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.867	0.936	19.619	0.284	0.284	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.068	0.041	23.200	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	268	TRP	0	-0.040	-0.029	24.176	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.790	0.887	18.830	0.342	0.342	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.037	0.020	23.308	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	271	CYS	0	-0.037	-0.018	25.320	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.007	-0.001	26.889	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.812	-0.874	21.479	-0.376	-0.376	0.000	0.000	0.000	0.000
274	A	274	HIS	0	0.040	0.009	25.940	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.051	-0.024	28.777	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.066	-0.054	28.001	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.028	0.003	25.585	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.007	0.010	29.097	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.974	0.993	32.706	0.170	0.170	0.000	0.000	0.000	0.000

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