FMO DATABASE

FMODB ID: 2285R

Calculation Name: 1R8G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R8G

Chain ID: A

ChEMBL ID:

UniProt ID: P77213

Base Structure: X-ray

Registration Date: 2023-06-19

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	352
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5767764.450224
FMO2-HF: Nuclear repulsion	5628865.443307
FMO2-HF: Total energy	-138899.006917
FMO2-MP2: Total energy	-139301.091342

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-14.765	-5.169	6.452	-4.251	-11.796	-0.008

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.010

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	5	ASP	-1	-0.837	-0.919	3.237	-5.533	-2.645	0.054	-1.548	-1.394	0.002
4	A	6	PHE	0	-0.113	-0.056	5.897	0.476	0.476	0.000	0.000	0.000	0.000
5	A	7	HIS	0	-0.005	-0.003	6.999	0.029	0.029	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.023	-0.005	9.801	0.123	0.123	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.050	-0.023	13.142	0.043	0.043	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.921	-0.962	15.202	-0.207	-0.207	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.028	-0.032	18.503	0.013	0.013	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.007	-0.011	19.128	0.014	0.014	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.004	0.031	16.829	0.023	0.023	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.023	0.001	18.829	0.010	0.010	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.018	0.034	18.080	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.047	-0.025	18.948	0.013	0.013	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.789	-0.892	16.607	0.242	0.242	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.043	-0.040	20.632	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.800	-0.885	20.324	0.225	0.225	0.000	0.000	0.000	0.000
18	A	20	MET	0	-0.014	-0.002	24.413	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	21	GLN	0	-0.035	-0.017	28.177	0.004	0.004	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.028	0.015	30.204	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.017	-0.014	32.722	0.004	0.004	0.000	0.000	0.000	0.000
22	A	24	ASN	0	0.050	0.011	36.054	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.033	0.024	39.080	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.013	-0.018	42.476	0.000	0.000	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.006	-0.003	43.493	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	TYR	0	-0.055	-0.043	39.902	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.858	-0.925	37.878	0.087	0.087	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.093	-0.051	30.806	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.033	0.008	33.711	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.036	-0.038	32.480	0.015	0.015	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.943	-0.953	32.896	0.104	0.104	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.075	-0.102	30.467	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.064	0.047	29.603	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.056	-0.031	30.573	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.024	0.010	31.413	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.087	0.047	25.959	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.930	-1.010	29.729	0.091	0.091	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.076	-0.031	32.003	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.022	-0.020	29.337	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.943	1.037	29.220	-0.078	-0.078	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.104	-0.075	30.268	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.801	0.916	31.882	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	45	ILE	0	0.087	0.043	27.173	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.060	-0.021	28.864	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.013	-0.002	26.193	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.013	-0.009	23.206	0.005	0.005	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.962	-0.984	20.134	0.113	0.113	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.003	-0.016	23.212	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.907	0.968	18.085	-0.195	-0.195	0.000	0.000	0.000	0.000
50	A	52	HIS	0	0.012	-0.003	23.597	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.804	-0.898	22.316	0.201	0.201	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.029	-0.032	22.686	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.067	-0.025	24.402	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.772	-0.890	27.009	0.128	0.128	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.041	0.040	28.406	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	58	MET	0	-0.022	-0.003	22.816	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.000	0.005	26.711	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.952	-0.998	19.267	0.201	0.201	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.026	-0.011	23.973	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.057	0.028	19.730	0.007	0.007	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.047	-0.019	21.407	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.835	-0.915	20.348	0.023	0.023	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.029	-0.027	17.012	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	CYS	0	-0.066	-0.028	19.764	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.862	0.912	21.903	0.114	0.114	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.833	-0.915	24.420	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.070	0.028	26.168	0.006	0.006	0.000	0.000	0.000	0.000
68	A	70	ASN	0	-0.037	0.002	27.675	0.010	0.010	0.000	0.000	0.000	0.000
69	A	71	GLN	0	0.026	0.001	26.169	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.024	0.024	24.897	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.009	-0.006	26.484	0.007	0.007	0.000	0.000	0.000	0.000
72	A	74	GLY	0	-0.018	-0.004	29.884	0.004	0.004	0.000	0.000	0.000	0.000
73	A	75	GLN	0	0.087	0.044	24.467	0.011	0.011	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.060	0.023	23.886	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.028	-0.004	29.040	0.004	0.004	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.052	-0.036	31.209	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	MET	0	0.013	0.012	25.189	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.031	-0.011	30.620	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.901	0.956	32.986	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.002	0.015	32.884	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.033	0.019	30.221	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.002	-0.008	33.478	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.062	-0.014	36.677	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.025	0.009	34.851	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.005	-0.004	35.887	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	THR	0	0.023	0.004	37.297	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.992	-0.990	39.598	0.043	0.043	0.000	0.000	0.000	0.000
88	A	90	HIS	0	-0.066	-0.032	36.871	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.089	-0.033	40.087	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.023	-0.018	35.332	0.004	0.004	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.877	-0.957	37.513	0.054	0.054	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.019	0.000	31.682	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	CYS	0	0.003	-0.011	33.161	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.017	0.013	30.615	0.007	0.007	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.017	-0.016	30.194	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.020	-0.022	27.746	0.007	0.007	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.029	-0.042	27.965	0.011	0.011	0.000	0.000	0.000	0.000
98	A	100	HIS	0	0.085	0.067	30.568	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	PRO	0	-0.012	-0.023	33.369	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.024	-0.033	36.418	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	GLN	0	0.054	0.045	33.691	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.944	0.969	34.573	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	105	TRP	0	0.022	0.023	28.836	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	122	ASN	0	0.015	0.003	20.910	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	123	PHE	0	0.021	-0.006	17.381	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	124	GLY	0	0.024	0.011	23.525	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	125	TYR	0	0.029	-0.006	27.015	0.002	0.002	0.000	0.000	0.000	0.000
108	A	126	LEU	0	0.003	0.024	23.292	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	127	ILE	0	0.012	0.004	21.304	0.003	0.003	0.000	0.000	0.000	0.000
110	A	128	GLN	0	-0.083	-0.026	25.218	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	129	GLN	0	-0.045	-0.025	25.908	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	130	ALA	0	-0.015	-0.009	28.350	0.005	0.005	0.000	0.000	0.000	0.000
113	A	131	THR	0	0.014	0.021	26.311	0.013	0.013	0.000	0.000	0.000	0.000
114	A	132	VAL	0	-0.040	-0.025	23.453	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	133	PHE	0	-0.005	-0.011	24.620	0.010	0.010	0.000	0.000	0.000	0.000
116	A	134	GLY	0	-0.011	-0.018	22.057	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	135	GLN	0	0.004	0.003	22.328	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	136	HIS	0	-0.065	-0.034	16.772	0.012	0.012	0.000	0.000	0.000	0.000
119	A	137	VAL	0	-0.028	-0.010	18.047	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	138	HIS	0	-0.057	-0.028	13.230	0.002	0.002	0.000	0.000	0.000	0.000
121	A	139	VAL	0	0.008	-0.008	15.295	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.012	0.022	14.585	0.002	0.002	0.000	0.000	0.000	0.000
123	A	141	CYS	0	-0.095	-0.046	12.220	0.025	0.025	0.000	0.000	0.000	0.000
124	A	142	ALA	0	0.081	0.038	13.707	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	143	SER	0	0.048	0.014	11.479	-0.082	-0.082	0.000	0.000	0.000	0.000
126	A	144	GLY	0	0.104	0.045	8.307	0.088	0.088	0.000	0.000	0.000	0.000
127	A	145	ASP	-1	-0.835	-0.932	8.995	-0.326	-0.326	0.000	0.000	0.000	0.000
128	A	146	ASP	-1	-0.919	-0.957	11.759	-0.201	-0.201	0.000	0.000	0.000	0.000
129	A	147	ALA	0	0.018	0.007	9.229	0.076	0.076	0.000	0.000	0.000	0.000
130	A	148	ILE	0	0.003	-0.005	7.761	0.088	0.088	0.000	0.000	0.000	0.000
131	A	149	TYR	0	-0.080	-0.054	11.423	0.046	0.046	0.000	0.000	0.000	0.000
132	A	150	LEU	0	0.022	0.013	14.116	0.029	0.029	0.000	0.000	0.000	0.000
133	A	151	LEU	0	0.007	0.011	10.569	0.022	0.022	0.000	0.000	0.000	0.000
134	A	152	HIS	1	0.798	0.849	13.766	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	153	GLY	0	0.009	-0.005	16.429	0.005	0.005	0.000	0.000	0.000	0.000
136	A	154	LEU	0	0.037	0.008	16.468	0.004	0.004	0.000	0.000	0.000	0.000
137	A	155	SER	0	-0.014	0.014	16.513	0.019	0.019	0.000	0.000	0.000	0.000
138	A	156	ARG	1	0.895	0.955	18.995	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	157	PHE	0	0.001	-0.018	22.032	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	158	VAL	0	0.049	0.052	19.282	0.000	0.000	0.000	0.000	0.000	0.000
141	A	159	PRO	0	-0.049	-0.032	22.496	0.002	0.002	0.000	0.000	0.000	0.000
142	A	160	HIS	0	0.045	-0.003	25.885	0.006	0.006	0.000	0.000	0.000	0.000
143	A	161	PHE	0	-0.003	-0.008	20.654	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	162	ILE	0	0.009	0.024	23.158	0.002	0.002	0.000	0.000	0.000	0.000
145	A	163	ALA	0	-0.027	-0.025	26.414	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	164	LEU	0	-0.012	-0.009	28.513	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	165	SER	0	-0.020	-0.026	26.640	0.000	0.000	0.000	0.000	0.000	0.000
148	A	166	ALA	0	-0.060	-0.008	29.021	0.005	0.005	0.000	0.000	0.000	0.000
149	A	167	ALA	0	0.017	0.005	30.015	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	168	SER	0	-0.004	0.016	29.244	0.004	0.004	0.000	0.000	0.000	0.000
151	A	169	PRO	0	0.057	0.066	31.810	0.005	0.005	0.000	0.000	0.000	0.000
152	A	170	TYR	0	0.023	0.022	34.892	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	171	MET	0	0.042	0.030	30.042	0.007	0.007	0.000	0.000	0.000	0.000
154	A	172	GLN	0	-0.044	-0.023	34.370	0.000	0.000	0.000	0.000	0.000	0.000
155	A	173	GLY	0	0.009	-0.007	36.823	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	174	THR	0	-0.051	-0.016	38.601	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	175	ASP	-1	-0.793	-0.869	37.926	0.079	0.079	0.000	0.000	0.000	0.000
158	A	176	THR	0	-0.001	-0.016	33.758	0.000	0.000	0.000	0.000	0.000	0.000
159	A	177	ARG	1	0.885	0.928	36.677	-0.068	-0.068	0.000	0.000	0.000	0.000
160	A	178	PHE	0	-0.049	-0.032	30.548	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	179	ALA	0	-0.008	0.017	32.535	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	180	SER	0	-0.034	-0.041	27.864	0.003	0.003	0.000	0.000	0.000	0.000
163	A	181	SER	0	-0.059	-0.060	29.257	0.006	0.006	0.000	0.000	0.000	0.000
164	A	182	ARG	1	0.980	1.011	20.493	-0.188	-0.188	0.000	0.000	0.000	0.000
165	A	183	PRO	0	-0.003	-0.016	23.427	0.016	0.016	0.000	0.000	0.000	0.000
166	A	184	ASN	0	-0.070	-0.042	23.770	0.015	0.015	0.000	0.000	0.000	0.000
167	A	185	ILE	0	0.028	0.021	23.250	0.004	0.004	0.000	0.000	0.000	0.000
168	A	186	PHE	0	0.009	0.003	19.519	0.014	0.014	0.000	0.000	0.000	0.000
169	A	187	SER	0	-0.095	-0.059	20.867	0.018	0.018	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.006	0.014	22.775	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	189	PHE	0	-0.043	-0.006	17.795	0.009	0.009	0.000	0.000	0.000	0.000
172	A	190	PRO	0	0.006	-0.017	16.058	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	191	ASP	-1	-0.805	-0.872	12.887	0.508	0.508	0.000	0.000	0.000	0.000
174	A	192	ASN	0	0.031	0.037	14.663	0.005	0.005	0.000	0.000	0.000	0.000
175	A	193	GLY	0	-0.042	-0.011	17.358	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	194	PRO	0	-0.064	-0.027	15.654	0.019	0.019	0.000	0.000	0.000	0.000
177	A	195	MET	0	0.062	0.032	9.033	0.040	0.040	0.000	0.000	0.000	0.000
178	A	196	PRO	0	-0.049	-0.015	10.474	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	197	TRP	0	0.023	0.000	11.634	0.001	0.001	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.041	0.026	8.780	0.011	0.011	0.000	0.000	0.000	0.000
181	A	199	SER	0	-0.082	-0.031	11.988	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	200	ASN	0	0.014	0.018	10.753	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	201	TRP	0	0.118	0.039	3.035	0.050	0.692	0.058	-0.145	-0.556	0.000
184	A	202	GLN	0	0.045	0.035	6.202	-0.107	-0.107	0.000	0.000	0.000	0.000
185	A	203	GLN	0	-0.037	-0.036	7.090	0.112	0.112	0.000	0.000	0.000	0.000
186	A	204	PHE	0	0.022	0.007	2.724	-0.721	0.002	0.356	-0.223	-0.856	0.001
187	A	205	GLU	-1	-0.853	-0.925	2.573	-4.670	-3.357	0.539	-0.643	-1.209	-0.001
188	A	206	ALA	0	-0.080	-0.034	3.532	0.518	0.516	-0.002	0.148	-0.145	0.000
189	A	207	LEU	0	0.038	0.020	6.762	0.177	0.177	0.000	0.000	0.000	0.000
190	A	208	PHE	0	0.018	0.009	2.406	-3.268	-1.381	3.717	-1.155	-4.448	-0.013
191	A	209	ARG	1	0.950	0.987	4.564	-0.316	-0.184	-0.001	-0.011	-0.119	0.000
192	A	210	CYS	0	-0.100	-0.061	6.209	-0.102	-0.102	0.000	0.000	0.000	0.000
193	A	211	LEU	0	-0.003	-0.014	7.370	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	212	SER	0	0.008	0.000	5.768	0.104	0.104	0.000	0.000	0.000	0.000
195	A	213	TYR	0	-0.052	-0.011	8.363	-0.113	-0.113	0.000	0.000	0.000	0.000
196	A	214	THR	0	-0.079	-0.028	11.533	-0.127	-0.127	0.000	0.000	0.000	0.000
197	A	215	THR	0	0.043	0.004	12.172	0.082	0.082	0.000	0.000	0.000	0.000
198	A	216	MET	0	-0.051	-0.023	13.377	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	217	ILE	0	-0.074	-0.027	7.210	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	218	ASP	-1	-0.874	-0.925	8.103	1.784	1.784	0.000	0.000	0.000	0.000
201	A	219	SER	0	-0.051	-0.031	4.541	0.592	0.685	-0.001	-0.008	-0.084	0.000
202	A	220	ILE	0	0.004	-0.023	2.526	-1.352	-0.657	1.038	-0.285	-1.447	0.004
203	A	221	LYS	1	0.967	0.990	5.254	-0.988	-0.967	-0.001	-0.002	-0.018	0.000
204	A	222	ASP	-1	-0.784	-0.888	8.014	0.956	0.956	0.000	0.000	0.000	0.000
205	A	223	LEU	0	-0.060	-0.025	6.418	-0.121	-0.121	0.000	0.000	0.000	0.000
206	A	224	HIS	1	0.805	0.878	9.975	-0.590	-0.590	0.000	0.000	0.000	0.000
207	A	225	TRP	0	0.035	0.020	6.805	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	226	ASP	-1	-0.727	-0.828	13.546	0.219	0.219	0.000	0.000	0.000	0.000
209	A	227	ILE	0	-0.022	-0.002	13.285	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	228	ARG	1	0.817	0.911	8.964	-0.580	-0.580	0.000	0.000	0.000	0.000
211	A	229	PRO	0	0.006	0.021	6.018	-0.070	-0.070	0.000	0.000	0.000	0.000
212	A	230	SER	0	0.017	0.006	5.991	0.208	0.208	0.000	0.000	0.000	0.000
213	A	231	PRO	0	0.005	-0.001	2.436	-0.892	-0.143	0.671	-0.273	-1.147	-0.001
214	A	232	HIS	0	0.047	0.013	3.419	-1.354	-0.899	0.024	-0.106	-0.373	0.000
215	A	233	PHE	0	0.015	0.003	7.019	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	234	GLY	0	0.052	0.055	8.808	-0.032	-0.032	0.000	0.000	0.000	0.000
217	A	235	THR	0	-0.035	-0.019	9.871	0.016	0.016	0.000	0.000	0.000	0.000
218	A	236	VAL	0	-0.012	-0.015	10.115	0.057	0.057	0.000	0.000	0.000	0.000
219	A	237	GLU	-1	-0.838	-0.926	11.993	0.369	0.369	0.000	0.000	0.000	0.000
220	A	238	VAL	0	-0.031	-0.029	13.630	0.032	0.032	0.000	0.000	0.000	0.000
221	A	239	ARG	1	0.916	0.950	13.341	-0.368	-0.368	0.000	0.000	0.000	0.000
222	A	240	VAL	0	-0.018	-0.011	17.661	0.012	0.012	0.000	0.000	0.000	0.000
223	A	241	MET	0	-0.066	-0.015	20.557	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	242	ASP	-1	-0.703	-0.841	23.153	0.144	0.144	0.000	0.000	0.000	0.000
225	A	243	THR	0	-0.039	-0.036	25.509	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	244	PRO	0	-0.015	-0.006	26.528	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	245	LEU	0	0.024	0.021	29.843	0.002	0.002	0.000	0.000	0.000	0.000
228	A	246	THR	0	0.044	0.023	32.646	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	247	LEU	0	0.088	0.036	29.023	0.003	0.003	0.000	0.000	0.000	0.000
230	A	248	SER	0	-0.020	-0.012	30.136	0.000	0.000	0.000	0.000	0.000	0.000
231	A	249	HIS	0	0.016	-0.002	30.598	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	250	ALA	0	0.051	0.036	26.486	0.001	0.001	0.000	0.000	0.000	0.000
233	A	251	VAL	0	0.009	0.009	26.255	0.001	0.001	0.000	0.000	0.000	0.000
234	A	252	ASN	0	0.013	-0.013	27.445	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	253	MET	0	-0.008	0.003	25.523	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.029	0.019	23.232	0.002	0.002	0.000	0.000	0.000	0.000
237	A	255	GLY	0	0.033	0.004	23.791	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	256	LEU	0	-0.026	-0.006	25.612	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	257	ILE	0	0.019	0.008	19.761	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	258	GLN	0	0.023	0.010	21.602	0.000	0.000	0.000	0.000	0.000	0.000
241	A	259	ALA	0	0.006	-0.001	22.658	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	260	THR	0	-0.023	-0.031	22.381	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	261	ALA	0	0.009	0.000	18.993	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	262	HIS	0	0.012	-0.002	20.599	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	263	TRP	0	-0.012	0.010	22.947	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	264	LEU	0	-0.038	-0.007	19.402	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	265	LEU	0	0.002	-0.010	16.400	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	266	THR	0	-0.078	-0.055	20.399	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	267	GLU	-1	-0.918	-0.962	23.794	-0.075	-0.075	0.000	0.000	0.000	0.000
250	A	268	ARG	1	0.770	0.904	17.613	0.164	0.164	0.000	0.000	0.000	0.000
251	A	269	PRO	0	-0.013	0.006	23.004	0.002	0.002	0.000	0.000	0.000	0.000
252	A	270	PHE	0	-0.007	-0.010	22.213	0.010	0.010	0.000	0.000	0.000	0.000
253	A	271	LYS	1	0.994	1.022	21.767	0.036	0.036	0.000	0.000	0.000	0.000
254	A	272	HIS	0	-0.022	-0.019	17.306	0.021	0.021	0.000	0.000	0.000	0.000
255	A	273	GLN	0	-0.020	-0.014	19.942	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	274	GLU	-1	-0.854	-0.918	17.707	0.109	0.109	0.000	0.000	0.000	0.000
257	A	275	LYS	1	0.922	0.960	19.684	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	276	ASP	-1	-0.827	-0.920	21.118	0.024	0.024	0.000	0.000	0.000	0.000
259	A	277	TYR	0	-0.008	-0.008	15.973	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	278	LEU	0	-0.023	-0.001	21.163	0.011	0.011	0.000	0.000	0.000	0.000
261	A	279	LEU	0	0.005	0.003	23.989	0.006	0.006	0.000	0.000	0.000	0.000
262	A	280	TYR	0	-0.050	-0.055	18.907	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	281	LYS	1	0.998	0.979	19.818	-0.192	-0.192	0.000	0.000	0.000	0.000
264	A	282	PHE	0	0.008	0.013	23.906	0.000	0.000	0.000	0.000	0.000	0.000
265	A	283	ASN	0	0.054	0.019	26.012	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	284	ARG	1	0.847	0.919	20.013	-0.202	-0.202	0.000	0.000	0.000	0.000
267	A	285	PHE	0	0.007	-0.001	25.430	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	286	GLN	0	-0.011	-0.008	28.115	0.001	0.001	0.000	0.000	0.000	0.000
269	A	287	ALA	0	0.037	0.035	27.547	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	288	CYS	0	-0.004	0.015	26.545	0.000	0.000	0.000	0.000	0.000	0.000
271	A	289	ARG	1	0.889	0.947	29.354	-0.084	-0.084	0.000	0.000	0.000	0.000
272	A	290	TYR	0	-0.028	-0.030	32.706	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	291	GLY	0	0.070	0.058	32.143	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	292	LEU	0	0.019	-0.009	32.598	0.000	0.000	0.000	0.000	0.000	0.000
275	A	293	GLU	-1	-0.922	-0.944	34.391	0.042	0.042	0.000	0.000	0.000	0.000
276	A	294	GLY	0	-0.067	-0.027	33.155	0.000	0.000	0.000	0.000	0.000	0.000
277	A	295	VAL	0	-0.066	-0.037	33.965	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	296	ILE	0	-0.025	-0.001	27.448	0.007	0.007	0.000	0.000	0.000	0.000
279	A	297	THR	0	-0.020	-0.034	30.249	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	298	ASP	-1	-0.844	-0.924	29.326	0.035	0.035	0.000	0.000	0.000	0.000
281	A	299	PRO	0	-0.032	-0.025	25.689	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	300	HIS	0	-0.096	-0.057	25.399	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	301	THR	0	-0.016	-0.014	30.314	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	302	GLY	0	-0.014	0.008	32.716	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	303	ASP	-1	-0.883	-0.945	34.361	0.027	0.027	0.000	0.000	0.000	0.000
286	A	304	ARG	1	0.907	0.937	33.822	-0.048	-0.048	0.000	0.000	0.000	0.000
287	A	305	ARG	1	0.874	0.944	30.029	-0.039	-0.039	0.000	0.000	0.000	0.000
288	A	306	PRO	0	0.055	0.038	34.405	0.005	0.005	0.000	0.000	0.000	0.000
289	A	307	LEU	0	0.040	0.007	29.571	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	308	THR	0	0.045	0.036	33.307	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	309	GLU	-1	-0.904	-0.953	35.723	0.021	0.021	0.000	0.000	0.000	0.000
292	A	310	ASP	-1	-0.821	-0.901	30.402	0.029	0.029	0.000	0.000	0.000	0.000
293	A	311	THR	0	-0.009	-0.016	30.765	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	312	LEU	0	-0.009	0.004	32.022	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	313	ARG	1	0.917	0.951	33.176	-0.025	-0.025	0.000	0.000	0.000	0.000
296	A	314	LEU	0	-0.064	-0.018	26.293	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	315	LEU	0	0.006	-0.008	30.104	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	316	GLU	-1	-0.904	-0.955	31.958	0.002	0.002	0.000	0.000	0.000	0.000
299	A	317	LYS	1	0.884	0.955	29.308	0.010	0.010	0.000	0.000	0.000	0.000
300	A	318	ILE	0	-0.017	-0.011	26.562	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	319	ALA	0	0.057	0.036	29.385	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	320	PRO	0	-0.017	-0.015	31.806	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	321	SER	0	0.005	-0.005	26.808	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	322	ALA	0	0.044	0.030	28.550	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	323	HIS	0	-0.017	-0.003	29.842	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	324	LYS	1	0.870	0.942	28.811	0.065	0.065	0.000	0.000	0.000	0.000
307	A	325	ILE	0	-0.025	-0.004	24.684	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	326	GLY	0	0.029	0.028	27.959	0.003	0.003	0.000	0.000	0.000	0.000
309	A	327	ALA	0	0.013	-0.002	28.104	0.006	0.006	0.000	0.000	0.000	0.000
310	A	328	SER	0	0.016	-0.006	30.257	0.005	0.005	0.000	0.000	0.000	0.000
311	A	329	SER	0	0.060	0.028	33.283	0.002	0.002	0.000	0.000	0.000	0.000
312	A	330	ALA	0	-0.021	0.011	30.163	0.004	0.004	0.000	0.000	0.000	0.000
313	A	331	ILE	0	-0.023	-0.016	28.902	0.004	0.004	0.000	0.000	0.000	0.000
314	A	332	GLU	-1	-0.937	-0.976	32.532	0.000	0.000	0.000	0.000	0.000	0.000
315	A	333	ALA	0	-0.059	-0.032	34.649	0.002	0.002	0.000	0.000	0.000	0.000
316	A	334	LEU	0	0.042	0.019	29.616	0.003	0.003	0.000	0.000	0.000	0.000
317	A	335	HIS	0	-0.030	-0.007	34.104	0.004	0.004	0.000	0.000	0.000	0.000
318	A	336	ARG	1	0.962	0.973	36.442	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	337	GLN	0	-0.025	-0.012	35.208	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	338	VAL	0	0.001	0.009	34.222	0.002	0.002	0.000	0.000	0.000	0.000
321	A	339	VAL	0	-0.053	-0.023	37.221	0.000	0.000	0.000	0.000	0.000	0.000
322	A	340	SER	0	-0.065	-0.032	40.658	0.000	0.000	0.000	0.000	0.000	0.000
323	A	341	GLY	0	0.017	0.023	40.047	0.000	0.000	0.000	0.000	0.000	0.000
324	A	342	LEU	0	-0.060	-0.036	38.513	0.003	0.003	0.000	0.000	0.000	0.000
325	A	343	ASN	0	0.088	0.050	35.515	0.002	0.002	0.000	0.000	0.000	0.000
326	A	344	GLU	-1	-0.847	-0.937	34.409	0.056	0.056	0.000	0.000	0.000	0.000
327	A	345	ALA	0	-0.045	-0.022	34.935	0.001	0.001	0.000	0.000	0.000	0.000
328	A	346	GLN	0	0.025	0.011	36.657	0.003	0.003	0.000	0.000	0.000	0.000
329	A	347	LEU	0	0.051	0.025	39.710	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	348	MET	0	-0.099	-0.036	34.221	0.001	0.001	0.000	0.000	0.000	0.000
331	A	349	ARG	1	0.809	0.884	36.711	-0.072	-0.072	0.000	0.000	0.000	0.000
332	A	350	ASP	-1	-0.871	-0.936	42.339	0.045	0.045	0.000	0.000	0.000	0.000
333	A	351	PHE	0	-0.034	0.000	43.412	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	352	VAL	0	-0.032	-0.028	42.745	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	353	ALA	0	-0.052	-0.014	45.719	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	354	ASP	-1	-0.963	-0.975	48.066	0.039	0.039	0.000	0.000	0.000	0.000
337	A	355	GLY	0	-0.068	-0.033	49.378	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	356	GLY	0	-0.038	-0.001	47.271	0.000	0.000	0.000	0.000	0.000	0.000
339	A	357	SER	0	0.009	-0.009	46.254	0.002	0.002	0.000	0.000	0.000	0.000
340	A	358	LEU	0	0.065	0.017	40.322	0.000	0.000	0.000	0.000	0.000	0.000
341	A	359	ILE	0	0.013	0.016	41.458	0.002	0.002	0.000	0.000	0.000	0.000
342	A	360	GLY	0	0.007	0.000	42.815	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	LEU	0	-0.018	-0.015	38.940	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	362	VAL	0	0.017	0.010	37.327	0.000	0.000	0.000	0.000	0.000	0.000
345	A	363	LYS	1	0.954	0.995	39.203	-0.049	-0.049	0.000	0.000	0.000	0.000
346	A	364	LYS	1	0.921	0.970	41.409	-0.049	-0.049	0.000	0.000	0.000	0.000
347	A	365	HIS	0	0.015	-0.028	36.048	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	366	CYS	0	-0.040	0.010	37.183	0.002	0.002	0.000	0.000	0.000	0.000
349	A	367	GLU	-1	-0.952	-0.984	38.465	0.043	0.043	0.000	0.000	0.000	0.000
350	A	368	ILE	0	-0.082	-0.044	36.973	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	369	TRP	0	0.003	0.007	30.266	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	370	ALA	0	-0.051	-0.018	35.835	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)