FMO DATABASE

FMODB ID: 1NM8Z

Calculation Name: 1GPP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GPP

Chain ID: A

ChEMBL ID:

UniProt ID: P17255

Base Structure: X-ray

Registration Date: 2023-09-23

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2477703.065649
FMO2-HF: Nuclear repulsion	2390858.793824
FMO2-HF: Total energy	-86844.271825
FMO2-MP2: Total energy	-87095.466301

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-29.508	-21.541	8.988	-7.606	-9.353	0.02

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.002

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1	CYS	0	-0.044	-0.010	3.278	0.273	2.062	0.060	-0.847	-1.002	0.003
4	A	2	PHE	0	0.021	-0.007	5.761	0.160	0.160	0.000	0.000	0.000	0.000
5	A	3	ALA	0	0.079	0.035	9.405	0.132	0.132	0.000	0.000	0.000	0.000
6	A	4	LYS	1	0.976	0.994	12.598	0.069	0.069	0.000	0.000	0.000	0.000
7	A	5	GLY	0	0.013	0.010	14.135	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	6	THR	0	-0.095	-0.053	12.193	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	7	ASN	0	0.002	0.007	13.568	0.067	0.067	0.000	0.000	0.000	0.000
10	A	8	VAL	0	0.013	0.005	10.398	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.030	-0.005	13.572	0.059	0.059	0.000	0.000	0.000	0.000
12	A	10	MET	0	0.048	0.032	12.955	0.015	0.015	0.000	0.000	0.000	0.000
13	A	11	ALA	0	-0.033	-0.036	15.353	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.854	-0.905	16.901	0.087	0.087	0.000	0.000	0.000	0.000
15	A	13	GLY	0	-0.049	-0.023	19.335	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.072	-0.042	19.748	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	15	ILE	0	-0.023	-0.034	17.409	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-0.782	-0.879	14.547	0.106	0.106	0.000	0.000	0.000	0.000
19	A	17	CYS	0	-0.066	-0.030	14.619	-0.070	-0.070	0.000	0.000	0.000	0.000
20	A	18	ILE	0	0.029	0.005	7.287	0.085	0.085	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.864	-0.944	10.704	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	20	ASN	0	-0.080	-0.049	12.615	0.093	0.093	0.000	0.000	0.000	0.000
23	A	21	ILE	0	-0.030	0.008	9.740	0.058	0.058	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.923	-0.968	11.319	0.545	0.545	0.000	0.000	0.000	0.000
25	A	23	VAL	0	-0.038	-0.031	9.605	0.100	0.100	0.000	0.000	0.000	0.000
26	A	24	GLY	0	0.012	0.012	11.447	-0.170	-0.170	0.000	0.000	0.000	0.000
27	A	25	ASN	0	-0.023	0.000	12.121	-0.175	-0.175	0.000	0.000	0.000	0.000
28	A	26	LYS	1	0.826	0.883	12.211	-0.430	-0.430	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.048	0.035	9.206	-0.093	-0.093	0.000	0.000	0.000	0.000
30	A	28	MET	0	-0.039	-0.008	12.530	0.007	0.007	0.000	0.000	0.000	0.000
31	A	29	GLY	0	0.074	0.026	11.727	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	30	LYS	1	0.846	0.912	11.878	0.501	0.501	0.000	0.000	0.000	0.000
33	A	31	ASP	-1	-0.826	-0.900	14.209	-0.129	-0.129	0.000	0.000	0.000	0.000
34	A	32	GLY	0	-0.048	-0.036	16.245	0.027	0.027	0.000	0.000	0.000	0.000
35	A	33	ARG	1	0.859	0.933	16.142	0.086	0.086	0.000	0.000	0.000	0.000
36	A	34	PRO	0	0.036	0.007	14.470	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.754	0.874	8.963	0.067	0.067	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.793	-0.866	10.383	0.706	0.706	0.000	0.000	0.000	0.000
39	A	37	VAL	0	0.012	0.010	6.868	0.394	0.394	0.000	0.000	0.000	0.000
40	A	38	ILE	0	0.031	0.003	6.577	-0.290	-0.290	0.000	0.000	0.000	0.000
41	A	39	LYS	1	0.889	0.929	4.655	-9.207	-9.083	-0.001	-0.027	-0.095	0.000
42	A	40	LEU	0	0.007	0.015	5.483	0.366	0.366	0.000	0.000	0.000	0.000
43	A	41	PRO	0	-0.037	-0.001	2.301	-1.471	-0.969	1.596	-0.850	-1.248	0.002
44	A	42	ARG	1	0.924	0.949	5.273	-1.175	-1.198	-0.001	-0.001	0.025	0.000
45	A	43	GLY	0	0.015	0.020	7.820	0.216	0.216	0.000	0.000	0.000	0.000
46	A	44	SER	0	0.027	0.035	10.131	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	45	GLU	-1	-0.841	-0.916	8.980	-1.147	-1.147	0.000	0.000	0.000	0.000
48	A	46	THR	0	0.021	0.014	12.388	0.016	0.016	0.000	0.000	0.000	0.000
49	A	47	MET	0	-0.007	0.026	10.764	-0.199	-0.199	0.000	0.000	0.000	0.000
50	A	48	TYR	0	-0.042	-0.060	13.539	0.082	0.082	0.000	0.000	0.000	0.000
51	A	49	SER	0	-0.006	0.008	14.659	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	50	VAL	0	0.017	0.013	14.129	0.025	0.025	0.000	0.000	0.000	0.000
53	A	51	VAL	0	-0.006	-0.014	17.371	0.036	0.036	0.000	0.000	0.000	0.000
54	A	52	GLN	0	0.045	0.026	20.794	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.791	0.883	22.124	0.360	0.360	0.000	0.000	0.000	0.000
56	A	54	SER	0	0.006	-0.004	25.199	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	67	MET	0	-0.011	-0.019	30.799	0.003	0.003	0.000	0.000	0.000	0.000
58	A	68	PRO	0	-0.023	-0.009	27.521	0.006	0.006	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.851	-0.933	25.733	-0.232	-0.232	0.000	0.000	0.000	0.000
60	A	70	LEU	0	-0.054	-0.014	24.150	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	71	LEU	0	0.012	0.005	19.291	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.866	0.922	18.728	0.290	0.290	0.000	0.000	0.000	0.000
63	A	73	PHE	0	-0.014	-0.004	11.300	0.025	0.025	0.000	0.000	0.000	0.000
64	A	74	THR	0	0.019	0.012	14.284	0.030	0.030	0.000	0.000	0.000	0.000
65	A	75	CYS	0	-0.022	0.003	9.221	0.014	0.014	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.091	0.029	6.387	-0.162	-0.162	0.000	0.000	0.000	0.000
67	A	77	ALA	0	-0.018	-0.014	9.811	-0.158	-0.158	0.000	0.000	0.000	0.000
68	A	78	THR	0	-0.039	-0.044	7.181	-0.085	-0.085	0.000	0.000	0.000	0.000
69	A	79	HIS	0	0.009	0.024	5.679	-1.241	-1.241	0.000	0.000	0.000	0.000
70	A	80	GLU	-1	-0.846	-0.893	5.709	-1.773	-1.773	0.000	0.000	0.000	0.000
71	A	81	LEU	0	-0.049	-0.026	7.499	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	82	VAL	0	0.032	0.016	8.825	0.038	0.038	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.047	-0.028	11.090	0.166	0.166	0.000	0.000	0.000	0.000
74	A	84	ARG	1	0.876	0.927	14.620	0.488	0.488	0.000	0.000	0.000	0.000
75	A	85	THR	0	0.001	-0.001	17.838	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	86	PRO	0	-0.003	0.016	20.918	0.008	0.008	0.000	0.000	0.000	0.000
77	A	87	ARG	1	0.899	0.955	24.094	0.250	0.250	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.060	-0.028	25.873	0.025	0.025	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.010	0.008	28.586	0.002	0.002	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.845	0.924	31.468	0.209	0.209	0.000	0.000	0.000	0.000
81	A	91	ARG	1	0.898	0.944	34.605	0.126	0.126	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.043	-0.022	36.591	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	93	SER	0	0.062	0.040	40.112	0.001	0.001	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.804	0.889	36.875	0.145	0.145	0.000	0.000	0.000	0.000
85	A	95	THR	0	0.053	0.023	44.196	0.002	0.002	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.015	-0.005	43.292	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.950	0.960	46.547	0.092	0.092	0.000	0.000	0.000	0.000
88	A	98	GLY	0	0.025	0.014	50.217	0.003	0.003	0.000	0.000	0.000	0.000
89	A	99	VAL	0	0.002	0.025	48.559	0.002	0.002	0.000	0.000	0.000	0.000
90	A	100	GLU	-1	-0.883	-0.947	47.338	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	101	TYR	0	-0.023	-0.015	43.381	0.001	0.001	0.000	0.000	0.000	0.000
92	A	102	PHE	0	0.066	0.030	42.310	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.781	-0.852	36.894	-0.149	-0.149	0.000	0.000	0.000	0.000
94	A	104	VAL	0	-0.048	-0.044	34.763	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	105	ILE	0	-0.023	-0.005	31.117	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.020	-0.031	29.329	0.001	0.001	0.000	0.000	0.000	0.000
97	A	107	PHE	0	-0.024	-0.001	24.348	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.850	-0.909	24.582	-0.209	-0.209	0.000	0.000	0.000	0.000
99	A	109	MET	0	0.021	0.022	17.408	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.011	-0.004	20.919	0.042	0.042	0.000	0.000	0.000	0.000
101	A	111	GLN	0	0.034	0.024	19.794	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	112	LYS	1	0.838	0.905	20.071	0.391	0.391	0.000	0.000	0.000	0.000
103	A	113	LYS	1	0.918	0.999	20.022	0.196	0.196	0.000	0.000	0.000	0.000
104	A	114	ALA	0	0.038	0.023	18.142	0.009	0.009	0.000	0.000	0.000	0.000
105	A	115	PRO	0	0.007	-0.018	20.241	0.037	0.037	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.788	-0.878	17.116	-0.358	-0.358	0.000	0.000	0.000	0.000
107	A	117	GLY	0	-0.074	-0.056	20.747	0.030	0.030	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.760	0.839	12.938	0.611	0.611	0.000	0.000	0.000	0.000
109	A	119	ILE	0	-0.024	-0.011	17.911	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	120	VAL	0	0.025	0.018	14.567	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.908	-0.952	15.041	-0.417	-0.417	0.000	0.000	0.000	0.000
112	A	122	LEU	0	-0.027	-0.027	15.627	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.002	0.005	17.991	0.058	0.058	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.871	0.924	20.815	0.285	0.285	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.820	-0.903	24.235	-0.227	-0.227	0.000	0.000	0.000	0.000
116	A	126	VAL	0	-0.021	0.003	27.699	0.005	0.005	0.000	0.000	0.000	0.000
117	A	127	SER	0	-0.042	-0.052	30.280	0.004	0.004	0.000	0.000	0.000	0.000
118	A	128	LYS	1	0.939	0.974	34.014	0.136	0.136	0.000	0.000	0.000	0.000
119	A	129	SER	0	0.014	0.003	36.933	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	130	TYR	0	0.024	0.015	38.621	0.000	0.000	0.000	0.000	0.000	0.000
121	A	131	PRO	0	0.038	0.013	43.488	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	132	VAL	0	0.013	0.005	47.036	0.001	0.001	0.000	0.000	0.000	0.000
123	A	133	SER	0	-0.051	-0.044	48.610	0.001	0.001	0.000	0.000	0.000	0.000
124	A	134	GLU	-1	-0.943	-0.954	48.114	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.022	0.036	49.532	0.001	0.001	0.000	0.000	0.000	0.000
126	A	136	PRO	0	-0.054	-0.039	45.853	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.862	-0.937	44.381	-0.086	-0.086	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.920	0.944	43.002	0.081	0.081	0.000	0.000	0.000	0.000
129	A	139	ALA	0	0.003	-0.002	40.378	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	140	ASN	0	0.010	-0.001	39.351	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.745	-0.849	39.442	-0.098	-0.098	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.047	0.002	34.180	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.034	-0.023	35.041	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	144	GLU	-1	-0.939	-0.964	34.534	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	145	SER	0	-0.025	-0.040	34.605	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	146	TYR	0	-0.044	-0.060	26.752	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	147	ARG	1	0.928	0.959	30.040	0.139	0.139	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.960	1.005	30.946	0.138	0.138	0.000	0.000	0.000	0.000
139	A	149	ALA	0	-0.105	-0.042	28.802	0.004	0.004	0.000	0.000	0.000	0.000
140	A	150	SER	0	-0.029	-0.021	24.523	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	151	ASN	0	0.041	0.020	23.326	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.903	0.964	18.259	0.405	0.405	0.000	0.000	0.000	0.000
143	A	153	ALA	0	0.049	0.015	24.414	0.001	0.001	0.000	0.000	0.000	0.000
144	A	154	TYR	0	-0.049	-0.032	18.852	0.023	0.023	0.000	0.000	0.000	0.000
145	A	155	PHE	0	0.004	0.002	18.775	0.016	0.016	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.797	-0.902	14.693	-0.497	-0.497	0.000	0.000	0.000	0.000
147	A	157	TRP	0	-0.015	-0.023	13.347	0.022	0.022	0.000	0.000	0.000	0.000
148	A	158	THR	0	-0.003	-0.018	8.467	0.134	0.134	0.000	0.000	0.000	0.000
149	A	159	ILE	0	-0.016	0.000	10.798	0.148	0.148	0.000	0.000	0.000	0.000
150	A	160	GLU	-1	-0.737	-0.835	8.888	-1.227	-1.227	0.000	0.000	0.000	0.000
151	A	161	ALA	0	0.020	0.011	10.443	0.272	0.272	0.000	0.000	0.000	0.000
152	A	162	ARG	1	0.842	0.890	10.966	0.964	0.964	0.000	0.000	0.000	0.000
153	A	163	ASP	-1	-0.797	-0.868	13.495	-0.621	-0.621	0.000	0.000	0.000	0.000
154	A	164	LEU	0	0.004	0.005	15.532	0.086	0.086	0.000	0.000	0.000	0.000
155	A	165	SER	0	-0.023	-0.014	17.079	0.061	0.061	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.037	-0.008	17.657	0.075	0.075	0.000	0.000	0.000	0.000
157	A	167	LEU	0	0.009	0.021	18.411	0.049	0.049	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.032	0.020	21.660	0.025	0.025	0.000	0.000	0.000	0.000
159	A	169	SER	0	0.037	0.009	24.718	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	170	HIS	0	-0.064	-0.056	26.603	0.000	0.000	0.000	0.000	0.000	0.000
161	A	171	VAL	0	0.031	0.017	21.693	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	172	ARG	1	0.868	0.931	20.802	0.448	0.448	0.000	0.000	0.000	0.000
163	A	173	LYS	1	0.936	0.970	22.447	0.227	0.227	0.000	0.000	0.000	0.000
164	A	174	ALA	0	-0.021	-0.018	24.419	0.003	0.003	0.000	0.000	0.000	0.000
165	A	175	THR	0	-0.008	-0.006	17.812	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	176	TYR	0	-0.091	-0.028	19.344	0.008	0.008	0.000	0.000	0.000	0.000
167	A	177	GLN	0	0.072	0.039	13.876	-0.121	-0.121	0.000	0.000	0.000	0.000
168	A	178	THR	0	-0.001	-0.028	15.531	0.094	0.094	0.000	0.000	0.000	0.000
169	A	179	TYR	0	0.049	0.030	16.111	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	180	ALA	0	0.006	0.000	17.510	0.022	0.022	0.000	0.000	0.000	0.000
171	A	181	PRO	0	-0.018	0.014	19.321	0.025	0.025	0.000	0.000	0.000	0.000
172	A	182	ILE	0	0.009	-0.015	22.491	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	183	GLY	0	0.014	0.033	24.339	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	410	ALA	0	-0.008	-0.010	27.223	0.014	0.014	0.000	0.000	0.000	0.000
175	A	411	ALA	0	-0.030	-0.042	28.867	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	412	PHE	0	-0.027	-0.012	27.146	0.004	0.004	0.000	0.000	0.000	0.000
177	A	413	ALA	0	0.039	0.050	23.811	0.004	0.004	0.000	0.000	0.000	0.000
178	A	414	ARG	1	0.897	0.939	18.856	0.174	0.174	0.000	0.000	0.000	0.000
179	A	415	GLU	-1	-0.838	-0.895	21.873	-0.185	-0.185	0.000	0.000	0.000	0.000
180	A	416	CYS	0	-0.046	-0.029	18.221	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	417	ARG	1	0.838	0.903	20.691	0.231	0.231	0.000	0.000	0.000	0.000
182	A	418	GLY	0	0.043	0.017	20.397	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	419	PHE	0	-0.032	-0.019	16.599	0.047	0.047	0.000	0.000	0.000	0.000
184	A	420	TYR	0	0.043	0.030	20.211	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	421	PHE	0	0.007	0.007	16.785	0.005	0.005	0.000	0.000	0.000	0.000
186	A	422	GLU	-1	-0.802	-0.877	20.981	-0.393	-0.393	0.000	0.000	0.000	0.000
187	A	423	LEU	0	0.011	0.016	14.676	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	424	GLN	0	-0.051	-0.018	18.818	0.050	0.050	0.000	0.000	0.000	0.000
189	A	425	GLU	-1	-0.830	-0.887	17.707	-0.474	-0.474	0.000	0.000	0.000	0.000
190	A	426	LEU	0	-0.054	-0.024	16.960	0.067	0.067	0.000	0.000	0.000	0.000
191	A	427	LYS	1	0.877	0.922	19.058	0.343	0.343	0.000	0.000	0.000	0.000
192	A	428	GLU	-1	-0.924	-0.970	15.768	-0.320	-0.320	0.000	0.000	0.000	0.000
193	A	429	ASP	-1	-0.884	-0.927	14.586	-0.254	-0.254	0.000	0.000	0.000	0.000
194	A	430	ASP	-1	-0.867	-0.933	12.826	-0.143	-0.143	0.000	0.000	0.000	0.000
195	A	431	TYR	0	-0.073	-0.053	5.317	-0.081	-0.081	0.000	0.000	0.000	0.000
196	A	432	TYR	0	-0.067	-0.061	8.176	0.260	0.260	0.000	0.000	0.000	0.000
197	A	433	GLY	0	0.052	0.003	4.010	-0.561	-0.534	-0.001	-0.019	-0.008	0.000
198	A	434	ILE	0	-0.057	-0.015	3.776	0.769	1.206	0.000	-0.133	-0.305	0.000
199	A	435	THR	0	-0.037	-0.018	1.999	-13.401	-9.120	7.252	-5.788	-5.746	0.013
200	A	436	LEU	0	-0.002	-0.003	3.249	-3.601	-3.346	0.068	0.254	-0.578	0.003
201	A	437	SER	0	-0.049	-0.053	5.011	0.021	0.089	-0.001	0.000	-0.067	0.000
202	A	438	ASP	-1	-0.849	-0.917	6.944	0.319	0.319	0.000	0.000	0.000	0.000
203	A	439	ASP	-1	-0.902	-0.917	8.694	0.458	0.458	0.000	0.000	0.000	0.000
204	A	440	SER	0	-0.103	-0.058	10.018	-0.082	-0.082	0.000	0.000	0.000	0.000
205	A	441	ASP	-1	-0.800	-0.873	8.970	-0.481	-0.481	0.000	0.000	0.000	0.000
206	A	442	HIS	0	0.026	-0.005	3.933	-0.820	-0.621	-0.001	-0.045	-0.154	0.000
207	A	443	GLN	0	-0.048	-0.029	6.008	0.159	0.159	0.000	0.000	0.000	0.000
208	A	444	PHE	0	-0.007	-0.009	5.777	0.239	0.239	0.000	0.000	0.000	0.000
209	A	445	LEU	0	-0.035	-0.001	10.440	-0.161	-0.161	0.000	0.000	0.000	0.000
210	A	446	LEU	0	0.044	0.029	11.115	0.078	0.078	0.000	0.000	0.000	0.000
211	A	447	ALA	0	0.025	0.011	14.246	0.049	0.049	0.000	0.000	0.000	0.000
212	A	448	ASN	0	-0.042	-0.029	17.013	0.007	0.007	0.000	0.000	0.000	0.000
213	A	449	GLN	0	0.003	-0.020	17.520	0.017	0.017	0.000	0.000	0.000	0.000
214	A	450	VAL	0	0.003	0.008	13.579	0.004	0.004	0.000	0.000	0.000	0.000
215	A	451	VAL	0	-0.001	0.003	11.569	0.007	0.007	0.000	0.000	0.000	0.000
216	A	452	VAL	0	-0.053	-0.017	8.574	-0.140	-0.140	0.000	0.000	0.000	0.000
217	A	453	HIS	0	0.042	0.006	3.523	-0.109	0.199	0.017	-0.150	-0.175	-0.001

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)