FMO DATABASE

FMODB ID: 496RN

Calculation Name: 1RI6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RI6

Chain ID: A

ChEMBL ID:

UniProt ID: P52697

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5229837.874295
FMO2-HF: Nuclear repulsion	5101378.851777
FMO2-HF: Total energy	-128459.022518
FMO2-MP2: Total energy	-128834.618895

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.
-3.979	-1.176	-0.007	-1.294	-1.503	0.003

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 : -0.007 / 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	4	LYS	1	0.905	0.977	3.805	-0.509	1.763	-0.016	-1.110	-1.147	0.004
4	A	5	GLN	0	0.030	-0.007	6.145	0.253	0.253	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.015	0.011	9.834	0.052	0.052	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.030	-0.015	12.959	0.030	0.030	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.014	-0.037	16.042	0.013	0.013	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.014	-0.011	19.497	0.011	0.011	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.025	0.016	22.759	0.011	0.011	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.011	-0.012	26.213	0.001	0.001	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.011	0.002	28.942	0.008	0.008	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.936	-0.983	32.148	-0.116	-0.116	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.050	-0.016	30.059	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.047	-0.024	31.693	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.083	0.047	26.929	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.015	0.009	22.206	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.052	-0.014	21.449	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.014	0.008	16.103	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	20	TRP	0	0.037	0.009	15.746	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.002	0.021	8.037	-0.090	-0.090	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.024	0.013	10.757	0.074	0.074	0.000	0.000	0.000	0.000
22	A	23	ASN	0	0.037	0.031	7.660	-0.166	-0.166	0.000	0.000	0.000	0.000
23	A	24	HIS	0	0.049	0.001	6.171	-0.137	-0.137	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.963	-0.967	8.160	-0.484	-0.484	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.002	-0.004	11.279	0.141	0.141	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.076	-0.036	12.586	0.091	0.091	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.019	-0.002	12.523	-0.101	-0.101	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.021	-0.016	12.853	0.031	0.031	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.050	-0.022	15.050	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.044	-0.016	14.384	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.035	0.008	16.644	0.017	0.017	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.007	0.012	20.037	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.022	-0.012	22.683	0.015	0.015	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.899	-0.941	25.314	-0.143	-0.143	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.036	-0.016	27.739	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.009	0.024	30.217	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.011	-0.022	33.488	0.007	0.007	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.067	-0.042	32.715	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.024	0.017	27.478	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.011	-0.027	30.171	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	PRO	0	-0.005	0.022	28.311	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.019	-0.023	22.821	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.018	0.017	22.346	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.026	-0.002	16.347	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.017	-0.014	19.334	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.067	0.032	18.229	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.801	-0.869	16.830	-0.182	-0.182	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.848	0.910	10.835	0.615	0.615	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.778	0.885	15.726	0.086	0.086	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.000	-0.009	17.892	0.015	0.015	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.023	0.024	19.919	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.053	-0.048	21.586	0.016	0.016	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.025	0.003	25.081	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.045	0.031	27.398	0.013	0.013	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.043	-0.014	31.100	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.940	0.978	33.582	0.109	0.109	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.023	-0.033	36.777	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.901	-0.943	38.505	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.036	-0.023	37.162	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.882	0.936	34.390	0.096	0.096	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.029	0.027	29.230	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.055	-0.036	28.774	0.007	0.007	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.027	0.006	25.675	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.020	0.000	22.759	0.012	0.012	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.932	0.961	18.366	0.112	0.112	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.008	-0.005	14.901	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.054	-0.016	15.745	0.013	0.013	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.003	-0.015	11.546	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.959	-0.972	10.030	-0.291	-0.291	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.843	-0.945	10.081	-0.414	-0.414	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.026	0.027	12.340	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.006	0.015	14.508	0.024	0.024	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.015	-0.018	17.656	0.010	0.010	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.027	-0.022	20.925	0.021	0.021	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.010	0.000	23.809	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.018	-0.004	25.073	0.007	0.007	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.008	-0.005	27.184	0.012	0.012	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.878	-0.933	29.812	-0.093	-0.093	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.016	0.017	32.385	0.009	0.009	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.002	0.007	34.587	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.004	-0.007	34.120	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.006	0.010	38.010	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.036	0.008	39.671	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.059	-0.031	38.171	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.010	0.022	31.936	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.037	-0.006	33.665	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.040	0.020	28.453	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.029	-0.011	26.677	0.009	0.009	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.022	-0.021	26.048	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.032	0.007	24.112	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.772	-0.859	26.278	-0.095	-0.095	0.000	0.000	0.000	0.000
92	A	93	HIS	0	0.034	-0.026	23.353	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.060	-0.026	22.538	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.046	-0.008	23.511	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	GLN	0	-0.075	-0.043	24.421	0.010	0.010	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.011	-0.012	27.989	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.003	0.009	27.301	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.007	-0.014	29.188	0.011	0.011	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.005	-0.010	30.830	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.028	0.028	33.395	0.008	0.008	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.053	-0.051	35.527	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.053	0.014	38.275	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.095	-0.075	40.145	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.006	0.004	41.880	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.018	0.017	42.332	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.045	-0.014	40.284	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.063	0.026	35.666	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.038	-0.010	36.476	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.051	0.028	33.397	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.017	-0.008	32.181	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.957	0.982	31.870	0.041	0.041	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.040	-0.010	25.919	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.902	-0.971	29.565	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.882	-0.943	25.021	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.018	-0.003	24.185	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.015	0.019	25.081	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.013	0.005	27.993	0.007	0.007	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.005	-0.006	30.836	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.008	0.008	34.212	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.043	-0.025	35.696	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.078	-0.038	35.752	0.004	0.004	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.837	-0.927	38.463	-0.046	-0.046	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.046	-0.034	38.996	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.005	0.024	40.972	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.873	-0.958	42.456	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.012	0.004	45.155	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.027	0.003	40.539	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.872	-0.952	42.779	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.035	-0.035	42.116	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.061	-0.002	37.852	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.063	-0.048	34.439	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.022	-0.032	31.647	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.040	0.033	31.800	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.052	-0.032	29.264	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.015	0.021	26.992	0.008	0.008	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.011	-0.008	28.333	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.045	0.015	26.364	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.822	-0.884	26.668	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.081	-0.040	27.499	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.829	0.896	29.259	0.045	0.045	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.046	0.034	32.749	0.005	0.005	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.032	-0.009	31.832	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	144	TRP	0	0.036	0.010	32.966	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.008	-0.025	33.941	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.020	0.008	34.466	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.048	0.024	37.629	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.007	0.010	38.525	0.003	0.003	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.896	0.922	41.220	0.072	0.072	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.012	-0.001	44.128	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.804	-0.870	43.252	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.945	0.954	42.487	0.060	0.060	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.032	-0.011	36.147	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.030	-0.012	39.507	0.005	0.005	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.016	0.021	37.190	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.007	-0.007	37.637	0.005	0.005	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.032	0.022	36.868	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.010	-0.001	32.848	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.048	-0.037	35.309	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.830	-0.917	34.656	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.947	-0.964	34.628	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.022	-0.001	34.943	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	HIS	1	0.866	0.938	35.754	0.039	0.039	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.002	0.011	35.786	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.038	-0.019	39.470	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.006	0.002	41.436	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	GLN	0	-0.049	-0.039	37.666	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.957	-0.976	43.043	-0.035	-0.035	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.054	0.006	43.231	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.015	0.010	43.551	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-1.001	-1.017	41.857	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.051	0.062	39.131	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.004	-0.016	42.423	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.048	0.015	40.277	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.051	-0.022	43.137	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.939	-0.975	45.207	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.004	-0.013	46.523	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.050	-0.011	41.526	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.020	-0.002	41.261	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.014	0.023	37.836	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.848	0.922	31.767	0.132	0.132	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.045	-0.035	29.195	0.004	0.004	0.000	0.000	0.000	0.000
182	A	183	MET	0	0.016	0.013	30.190	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.047	-0.002	24.953	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.054	0.015	25.947	0.012	0.012	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.028	0.026	24.551	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.004	-0.004	20.682	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.032	-0.013	22.740	0.008	0.008	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.963	-0.991	24.877	-0.065	-0.065	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.024	-0.009	27.390	0.006	0.006	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.003	0.000	29.366	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.011	0.003	29.236	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.034	-0.031	27.253	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	CYS	0	-0.030	-0.011	30.697	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.000	0.007	31.857	0.003	0.003	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.041	-0.054	34.048	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.864	-0.959	37.324	-0.106	-0.106	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.009	-0.004	38.231	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.059	0.039	40.952	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.032	-0.015	37.516	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.008	0.002	37.660	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.006	-0.002	32.106	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.806	-0.877	35.321	-0.076	-0.076	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.035	-0.022	33.033	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	205	TRP	0	0.005	-0.017	33.942	0.008	0.008	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.852	-0.944	33.788	-0.055	-0.055	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.054	-0.039	30.909	0.003	0.003	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.943	0.968	35.124	0.035	0.035	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.672	-0.813	37.447	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	210	PRO	0	-0.067	-0.048	39.563	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	HIS	1	0.723	0.853	41.803	0.036	0.036	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.065	-0.030	41.056	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	ASN	0	0.003	0.004	41.816	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.011	0.030	37.493	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.928	-0.965	38.960	-0.046	-0.046	0.000	0.000	0.000	0.000
215	A	216	CYS	0	-0.039	-0.002	38.512	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.006	-0.006	36.634	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.010	0.007	35.286	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	THR	0	0.023	0.004	37.869	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.089	-0.035	34.861	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.770	-0.859	37.720	-0.092	-0.092	0.000	0.000	0.000	0.000
221	A	222	MET	0	-0.017	-0.026	32.635	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	MET	0	-0.026	0.020	35.071	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.029	-0.026	36.423	0.004	0.004	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.913	-0.963	38.562	-0.071	-0.071	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.044	-0.021	41.836	0.006	0.006	0.000	0.000	0.000	0.000
226	A	227	PHE	0	-0.042	-0.012	40.357	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.026	-0.033	42.492	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.860	-0.886	42.667	-0.081	-0.081	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.056	-0.057	42.837	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.778	0.889	40.482	0.079	0.079	0.000	0.000	0.000	0.000
231	A	232	TRP	0	-0.001	-0.003	38.336	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.059	0.042	34.726	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.057	-0.045	31.850	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.767	-0.881	26.400	-0.202	-0.202	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.004	-0.012	27.813	0.004	0.004	0.000	0.000	0.000	0.000
236	A	237	HIS	1	0.821	0.908	22.443	0.230	0.230	0.000	0.000	0.000	0.000
237	A	238	ILE	0	0.036	0.037	22.132	0.009	0.009	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.054	-0.028	18.398	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.047	0.011	14.750	0.034	0.034	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.876	-0.928	17.427	-0.202	-0.202	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.012	0.002	18.815	0.027	0.027	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.940	0.969	20.167	0.142	0.142	0.000	0.000	0.000	0.000
243	A	244	HIS	1	0.882	0.947	20.300	0.216	0.216	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.032	0.029	23.362	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.023	-0.039	21.904	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.073	0.029	26.533	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	CYS	0	-0.070	0.000	28.754	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.702	-0.857	30.644	-0.106	-0.106	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.743	0.871	33.903	0.116	0.116	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.022	-0.036	35.331	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.027	-0.012	36.127	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.011	-0.002	33.129	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.025	0.001	31.469	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	255	ILE	0	0.000	0.006	25.188	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.048	-0.057	29.151	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	VAL	0	-0.005	-0.008	26.013	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.014	0.001	27.700	0.015	0.015	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.034	-0.024	27.081	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.011	-0.012	26.313	0.006	0.006	0.000	0.000	0.000	0.000
260	A	261	SER	0	-0.019	0.001	27.713	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.944	-0.987	27.294	-0.060	-0.060	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.868	-0.913	27.507	-0.064	-0.064	0.000	0.000	0.000	0.000
263	A	264	GLY	0	-0.011	-0.016	28.727	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.021	-0.004	29.331	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.023	-0.017	32.469	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.037	-0.020	29.921	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	268	SER	0	0.015	-0.002	31.673	0.011	0.011	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.855	0.938	31.572	0.088	0.088	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.827	-0.888	28.660	-0.108	-0.108	0.000	0.000	0.000	0.000
270	A	271	GLY	0	-0.017	-0.007	31.205	0.004	0.004	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.048	-0.026	30.980	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.004	0.006	26.081	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.007	-0.013	29.388	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	THR	0	0.032	0.035	26.743	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.731	-0.769	26.671	-0.194	-0.194	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.025	-0.008	29.572	0.003	0.003	0.000	0.000	0.000	0.000
277	A	278	GLN	0	-0.067	-0.034	32.781	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.012	0.033	29.245	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.962	0.973	30.476	0.140	0.140	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.022	0.002	27.240	0.005	0.005	0.000	0.000	0.000	0.000
281	A	282	PHE	0	-0.085	-0.034	22.872	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	283	ASN	0	-0.027	-0.025	19.552	0.001	0.001	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.047	0.018	17.877	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.770	-0.847	11.652	-0.788	-0.788	0.000	0.000	0.000	0.000
285	A	286	HIS	0	-0.024	-0.043	11.123	0.056	0.056	0.000	0.000	0.000	0.000
286	A	287	SER	0	-0.114	-0.071	9.906	0.053	0.053	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.008	0.002	11.845	0.079	0.079	0.000	0.000	0.000	0.000
288	A	289	LYS	1	0.922	0.987	12.073	0.616	0.616	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.045	-0.040	11.193	0.071	0.071	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.018	0.010	15.935	0.002	0.002	0.000	0.000	0.000	0.000
291	A	292	ILE	0	-0.007	0.000	16.023	0.003	0.003	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.016	-0.005	20.199	0.018	0.018	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.027	0.009	23.972	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.062	0.019	26.270	0.011	0.011	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.015	0.010	29.808	0.004	0.004	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.927	0.942	32.305	0.121	0.121	0.000	0.000	0.000	0.000
297	A	298	SER	0	-0.037	-0.041	29.582	0.006	0.006	0.000	0.000	0.000	0.000
298	A	299	HIS	0	0.015	0.019	29.941	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	300	HIS	0	-0.047	-0.021	26.354	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	301	ILE	0	-0.002	-0.001	20.180	0.006	0.006	0.000	0.000	0.000	0.000
301	A	302	SER	0	-0.020	-0.042	22.846	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.031	-0.015	16.353	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.011	-0.031	19.562	0.020	0.020	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.921	-0.970	16.102	-0.438	-0.438	0.000	0.000	0.000	0.000
305	A	306	ILE	0	-0.049	-0.024	17.644	0.044	0.044	0.000	0.000	0.000	0.000
306	A	307	VAL	0	0.009	-0.008	18.493	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	308	GLY	0	-0.028	-0.020	20.605	0.020	0.020	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.950	-0.981	22.180	-0.112	-0.112	0.000	0.000	0.000	0.000
309	A	310	GLN	0	-0.019	-0.028	24.527	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.008	0.021	22.484	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	312	LEU	0	0.014	0.019	23.480	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.009	-0.006	21.804	-0.020	-0.020	0.000	0.000	0.000	0.000
313	A	314	HIS	0	-0.009	0.011	21.280	0.034	0.034	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.946	-0.977	21.121	-0.258	-0.258	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.860	0.943	15.571	0.470	0.470	0.000	0.000	0.000	0.000
316	A	317	GLY	0	-0.003	-0.004	20.157	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.866	0.919	21.083	0.202	0.202	0.000	0.000	0.000	0.000
318	A	319	TYR	0	-0.009	-0.001	17.288	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.021	0.016	22.899	0.009	0.009	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.033	-0.019	23.035	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.022	0.019	25.565	0.012	0.012	0.000	0.000	0.000	0.000
322	A	323	GLN	0	-0.024	-0.037	28.536	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.027	0.007	31.864	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	PRO	0	-0.087	-0.027	26.869	0.001	0.001	0.000	0.000	0.000	0.000
325	A	326	MET	0	-0.080	-0.037	28.497	0.005	0.005	0.000	0.000	0.000	0.000
326	A	327	TRP	0	0.044	0.017	24.369	0.015	0.015	0.000	0.000	0.000	0.000
327	A	328	VAL	0	0.007	0.020	20.065	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	329	VAL	0	-0.018	0.019	19.374	0.010	0.010	0.000	0.000	0.000	0.000
329	A	330	VAL	0	0.050	0.024	13.481	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	331	ASN	0	0.045	0.032	13.070	0.029	0.029	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.026	0.019	9.237	-0.091	-0.091	0.000	0.000	0.000	0.000
332	A	333	HIS	0	-0.012	-0.004	7.907	0.218	0.218	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.931	-0.959	3.597	-2.327	-1.796	0.009	-0.184	-0.356	-0.001

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