FMO DATABASE

FMODB ID: G6R91

Calculation Name: 3Q7M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q7M

Chain ID: A

ChEMBL ID:

UniProt ID: P77774

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5313606.468627
FMO2-HF: Nuclear repulsion	5182567.913761
FMO2-HF: Total energy	-131038.554867
FMO2-MP2: Total energy	-131425.530731

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:30:VAL)

Summations of interaction energy for fragment #1(A:30:VAL)

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.
-8.198	-9.563	14.608	-4.262	-8.98	-0.035

Interaction energy analysis for fragmet #1(A:30:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.022

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	32	MET	0	0.039	0.040	3.629	-1.802	0.874	-0.029	-1.218	-1.429	0.001
4	A	33	SER	0	-0.050	-0.019	5.411	0.578	0.578	0.000	0.000	0.000	0.000
5	A	34	PRO	0	-0.023	-0.021	7.868	-0.107	-0.107	0.000	0.000	0.000	0.000
6	A	35	LEU	0	0.008	0.019	11.448	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	36	PRO	0	0.007	0.009	13.246	0.055	0.055	0.000	0.000	0.000	0.000
8	A	37	THR	0	-0.018	-0.014	15.736	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	38	VAL	0	0.011	0.008	18.984	0.009	0.009	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.946	-0.960	21.571	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	40	ASN	0	-0.013	-0.019	24.319	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	41	GLN	0	-0.026	-0.014	26.335	0.011	0.011	0.000	0.000	0.000	0.000
13	A	42	PHE	0	-0.058	-0.033	26.414	0.005	0.005	0.000	0.000	0.000	0.000
14	A	43	THR	0	-0.003	-0.014	28.030	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	44	PRO	0	-0.049	0.006	25.413	0.005	0.005	0.000	0.000	0.000	0.000
16	A	45	THR	0	0.004	0.000	27.694	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	46	THR	0	0.024	0.007	26.934	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	47	ALA	0	-0.060	-0.033	29.232	0.009	0.009	0.000	0.000	0.000	0.000
19	A	48	TRP	0	-0.045	-0.006	31.361	0.004	0.004	0.000	0.000	0.000	0.000
20	A	49	SER	0	0.010	-0.006	28.560	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	50	THR	0	-0.057	-0.041	30.009	0.010	0.010	0.000	0.000	0.000	0.000
22	A	51	SER	0	0.035	0.022	29.263	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	52	VAL	0	0.017	0.016	28.623	0.014	0.014	0.000	0.000	0.000	0.000
24	A	53	GLY	0	0.009	0.009	28.592	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	54	SER	0	-0.079	-0.039	26.340	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	55	GLY	0	0.048	0.028	24.273	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	56	ILE	0	0.013	-0.001	18.991	0.015	0.015	0.000	0.000	0.000	0.000
28	A	57	GLY	0	0.011	0.012	20.926	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	58	ASN	0	-0.065	-0.050	16.684	-0.048	-0.048	0.000	0.000	0.000	0.000
30	A	59	PHE	0	-0.072	-0.029	17.048	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	60	TYR	0	0.017	0.017	14.935	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	61	SER	0	-0.017	-0.016	17.840	0.053	0.053	0.000	0.000	0.000	0.000
33	A	62	ASN	0	0.072	0.026	19.352	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	63	LEU	0	-0.047	0.004	21.654	0.020	0.020	0.000	0.000	0.000	0.000
35	A	64	HIS	0	-0.031	-0.028	23.298	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	65	PRO	0	-0.014	-0.009	25.127	0.016	0.016	0.000	0.000	0.000	0.000
37	A	66	ALA	0	0.020	0.021	28.312	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	67	LEU	0	-0.031	-0.029	31.159	0.003	0.003	0.000	0.000	0.000	0.000
39	A	68	ALA	0	0.019	0.009	33.785	0.001	0.001	0.000	0.000	0.000	0.000
40	A	69	ASP	-1	-0.909	-0.947	37.386	-0.090	-0.090	0.000	0.000	0.000	0.000
41	A	70	ASN	0	-0.059	-0.040	38.310	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	71	VAL	0	-0.026	-0.004	37.461	0.001	0.001	0.000	0.000	0.000	0.000
43	A	72	VAL	0	-0.002	-0.007	31.345	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	73	TYR	0	0.018	-0.001	33.215	0.005	0.005	0.000	0.000	0.000	0.000
45	A	74	ALA	0	0.018	0.008	29.195	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	75	ALA	0	0.022	0.004	29.013	0.012	0.012	0.000	0.000	0.000	0.000
47	A	76	ASP	-1	-0.788	-0.882	27.176	-0.208	-0.208	0.000	0.000	0.000	0.000
48	A	77	ARG	1	1.000	1.003	23.666	0.290	0.290	0.000	0.000	0.000	0.000
49	A	78	ALA	0	-0.033	-0.020	27.222	0.009	0.009	0.000	0.000	0.000	0.000
50	A	79	GLY	0	0.041	0.004	30.040	0.012	0.012	0.000	0.000	0.000	0.000
51	A	80	LEU	0	-0.094	-0.021	31.927	0.012	0.012	0.000	0.000	0.000	0.000
52	A	81	VAL	0	0.028	0.014	32.092	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	82	LYS	1	0.841	0.904	33.381	0.150	0.150	0.000	0.000	0.000	0.000
54	A	83	ALA	0	0.034	0.038	34.815	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	84	LEU	0	-0.014	-0.015	32.446	0.004	0.004	0.000	0.000	0.000	0.000
56	A	85	ASN	0	0.068	0.042	36.807	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	86	ALA	0	0.018	0.010	35.615	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	87	ASP	-1	-0.897	-0.952	35.803	-0.094	-0.094	0.000	0.000	0.000	0.000
59	A	88	ASP	-1	-0.912	-0.976	37.205	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	89	GLY	0	0.036	0.026	34.767	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	90	LYS	1	0.870	0.947	35.550	0.082	0.082	0.000	0.000	0.000	0.000
62	A	91	GLU	-1	-0.907	-0.968	37.711	-0.114	-0.114	0.000	0.000	0.000	0.000
63	A	92	ILE	0	-0.067	-0.022	38.846	0.006	0.006	0.000	0.000	0.000	0.000
64	A	93	TRP	0	-0.017	-0.011	37.598	0.002	0.002	0.000	0.000	0.000	0.000
65	A	94	SER	0	-0.041	-0.025	37.508	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	95	VAL	0	0.039	0.028	37.663	0.006	0.006	0.000	0.000	0.000	0.000
67	A	96	SER	0	-0.048	-0.028	36.104	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	97	LEU	0	0.031	-0.004	34.727	0.006	0.006	0.000	0.000	0.000	0.000
69	A	98	ALA	0	-0.012	0.021	34.915	0.000	0.000	0.000	0.000	0.000	0.000
70	A	99	GLU	-1	-0.861	-0.926	36.483	-0.128	-0.128	0.000	0.000	0.000	0.000
71	A	100	LYS	1	0.757	0.873	38.705	0.097	0.097	0.000	0.000	0.000	0.000
72	A	101	ASP	-1	-0.732	-0.858	37.193	-0.127	-0.127	0.000	0.000	0.000	0.000
73	A	102	GLY	0	0.015	0.013	38.639	0.006	0.006	0.000	0.000	0.000	0.000
74	A	103	TRP	0	-0.120	-0.070	40.078	0.007	0.007	0.000	0.000	0.000	0.000
75	A	104	PHE	0	0.007	0.004	38.590	0.005	0.005	0.000	0.000	0.000	0.000
76	A	105	SER	0	-0.017	-0.025	40.852	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	106	LYS	1	0.837	0.912	36.989	0.124	0.124	0.000	0.000	0.000	0.000
78	A	107	GLU	-1	-0.888	-0.941	33.257	-0.162	-0.162	0.000	0.000	0.000	0.000
79	A	108	PRO	0	-0.005	0.001	30.617	0.002	0.002	0.000	0.000	0.000	0.000
80	A	109	ALA	0	0.049	0.018	32.656	0.001	0.001	0.000	0.000	0.000	0.000
81	A	110	LEU	0	-0.065	-0.030	27.411	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	111	LEU	0	-0.014	-0.003	28.635	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	112	SER	0	-0.030	-0.031	24.644	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	113	GLY	0	0.052	0.055	25.233	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	114	GLY	0	0.020	0.008	26.819	0.020	0.020	0.000	0.000	0.000	0.000
86	A	115	VAL	0	-0.006	0.003	26.753	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	116	THR	0	0.020	-0.015	30.187	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	117	VAL	0	-0.046	-0.019	32.518	0.005	0.005	0.000	0.000	0.000	0.000
89	A	118	SER	0	0.008	-0.004	35.904	0.001	0.001	0.000	0.000	0.000	0.000
90	A	119	GLY	0	0.031	0.022	38.821	0.001	0.001	0.000	0.000	0.000	0.000
91	A	120	GLY	0	-0.011	0.002	41.963	0.003	0.003	0.000	0.000	0.000	0.000
92	A	121	HIS	0	0.009	0.013	40.014	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	122	VAL	0	-0.003	-0.010	34.991	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.005	-0.010	34.654	0.001	0.001	0.000	0.000	0.000	0.000
95	A	124	ILE	0	-0.008	-0.014	30.346	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	125	GLY	0	0.028	0.016	30.563	0.011	0.011	0.000	0.000	0.000	0.000
97	A	126	SER	0	0.033	0.013	29.542	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	127	GLU	-1	-0.851	-0.939	24.306	-0.277	-0.277	0.000	0.000	0.000	0.000
99	A	128	LYS	1	0.851	0.932	28.768	0.163	0.163	0.000	0.000	0.000	0.000
100	A	129	ALA	0	-0.057	-0.019	31.650	0.012	0.012	0.000	0.000	0.000	0.000
101	A	130	GLN	0	-0.005	0.016	33.365	0.016	0.016	0.000	0.000	0.000	0.000
102	A	131	VAL	0	0.019	0.008	33.693	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	132	TYR	0	-0.019	-0.011	34.114	0.007	0.007	0.000	0.000	0.000	0.000
104	A	133	ALA	0	0.054	0.033	36.732	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	134	LEU	0	-0.026	-0.015	36.798	0.005	0.005	0.000	0.000	0.000	0.000
106	A	135	ASN	0	0.021	0.011	40.346	0.000	0.000	0.000	0.000	0.000	0.000
107	A	136	THR	0	0.020	0.001	39.502	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	137	SER	0	-0.020	0.004	41.738	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	138	ASP	-1	-0.876	-0.942	44.417	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	139	GLY	0	0.033	0.027	40.821	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	140	THR	0	-0.082	-0.057	41.400	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	141	VAL	0	-0.023	-0.017	40.679	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	142	ALA	0	-0.037	-0.005	42.682	0.005	0.005	0.000	0.000	0.000	0.000
114	A	143	TRP	0	-0.026	-0.013	38.895	0.002	0.002	0.000	0.000	0.000	0.000
115	A	144	GLN	0	-0.030	-0.031	38.768	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	145	THR	0	-0.035	-0.036	39.309	0.006	0.006	0.000	0.000	0.000	0.000
117	A	146	LYS	1	0.879	0.960	36.656	0.116	0.116	0.000	0.000	0.000	0.000
118	A	147	VAL	0	0.011	0.001	33.736	0.006	0.006	0.000	0.000	0.000	0.000
119	A	148	ALA	0	-0.067	-0.058	35.433	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.022	0.006	31.897	0.001	0.001	0.000	0.000	0.000	0.000
121	A	150	GLU	-1	-0.901	-0.954	26.388	-0.231	-0.231	0.000	0.000	0.000	0.000
122	A	151	ALA	0	0.028	0.014	28.993	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	152	LEU	0	0.002	0.006	23.291	0.000	0.000	0.000	0.000	0.000	0.000
124	A	153	SER	0	0.023	0.026	24.464	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	154	ARG	1	0.725	0.834	23.437	0.256	0.256	0.000	0.000	0.000	0.000
126	A	155	PRO	0	0.005	-0.001	28.251	0.006	0.006	0.000	0.000	0.000	0.000
127	A	156	VAL	0	-0.005	0.022	30.594	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	157	VAL	0	-0.003	0.002	33.221	0.005	0.005	0.000	0.000	0.000	0.000
129	A	158	SER	0	-0.021	-0.023	36.882	0.000	0.000	0.000	0.000	0.000	0.000
130	A	159	ASP	-1	-0.945	-0.964	39.316	-0.083	-0.083	0.000	0.000	0.000	0.000
131	A	160	GLY	0	-0.011	-0.001	42.749	0.003	0.003	0.000	0.000	0.000	0.000
132	A	161	LEU	0	-0.029	-0.016	40.346	0.001	0.001	0.000	0.000	0.000	0.000
133	A	162	VAL	0	0.026	0.007	35.794	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	163	LEU	0	-0.040	-0.031	34.335	0.001	0.001	0.000	0.000	0.000	0.000
135	A	164	ILE	0	0.011	-0.006	31.984	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	165	HIS	0	-0.021	-0.026	27.044	0.016	0.016	0.000	0.000	0.000	0.000
137	A	166	THR	0	-0.036	-0.031	29.010	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	167	SER	0	0.007	-0.006	25.414	0.005	0.005	0.000	0.000	0.000	0.000
139	A	168	ASN	0	-0.013	-0.010	26.773	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	169	GLY	0	0.018	0.025	29.203	0.010	0.010	0.000	0.000	0.000	0.000
141	A	170	GLN	0	0.037	0.002	30.357	0.011	0.011	0.000	0.000	0.000	0.000
142	A	171	LEU	0	0.005	0.020	32.465	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	172	GLN	0	0.016	-0.003	34.412	0.003	0.003	0.000	0.000	0.000	0.000
144	A	173	ALA	0	0.037	0.038	36.559	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	174	LEU	0	-0.019	-0.012	37.895	0.005	0.005	0.000	0.000	0.000	0.000
146	A	175	ASN	0	0.012	0.006	40.772	0.000	0.000	0.000	0.000	0.000	0.000
147	A	176	GLU	-1	-0.861	-0.934	41.335	-0.097	-0.097	0.000	0.000	0.000	0.000
148	A	177	ALA	0	-0.037	-0.008	42.874	0.000	0.000	0.000	0.000	0.000	0.000
149	A	178	ASP	-1	-0.872	-0.956	45.928	-0.080	-0.080	0.000	0.000	0.000	0.000
150	A	179	GLY	0	0.052	0.030	42.141	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	180	ALA	0	-0.041	0.005	42.412	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	181	VAL	0	-0.021	-0.020	40.348	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	182	LYS	1	0.914	0.980	42.761	0.079	0.079	0.000	0.000	0.000	0.000
154	A	183	TRP	0	-0.016	-0.026	37.647	0.003	0.003	0.000	0.000	0.000	0.000
155	A	184	THR	0	-0.007	-0.018	37.829	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	185	VAL	0	-0.021	0.004	36.369	0.005	0.005	0.000	0.000	0.000	0.000
157	A	186	ASN	0	-0.017	-0.016	35.390	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	187	LEU	0	-0.020	0.012	31.009	0.007	0.007	0.000	0.000	0.000	0.000
159	A	188	ASP	-1	-0.956	-1.003	31.214	-0.119	-0.119	0.000	0.000	0.000	0.000
160	A	189	MET	0	-0.059	0.005	26.161	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	190	PRO	0	-0.033	-0.016	27.982	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	191	SER	0	-0.056	-0.024	23.512	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	192	LEU	0	0.009	-0.003	24.228	0.018	0.018	0.000	0.000	0.000	0.000
164	A	193	SER	0	-0.028	-0.021	22.492	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	194	LEU	0	-0.018	-0.028	18.150	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	195	ARG	1	0.853	0.924	16.793	0.351	0.351	0.000	0.000	0.000	0.000
167	A	196	GLY	0	0.036	0.037	17.190	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	197	GLU	-1	-0.803	-0.880	18.157	-0.239	-0.239	0.000	0.000	0.000	0.000
169	A	198	SER	0	-0.022	-0.032	21.354	0.008	0.008	0.000	0.000	0.000	0.000
170	A	199	ALA	0	0.029	0.024	24.254	0.017	0.017	0.000	0.000	0.000	0.000
171	A	200	PRO	0	-0.029	-0.022	27.229	0.002	0.002	0.000	0.000	0.000	0.000
172	A	201	THR	0	-0.042	-0.071	28.683	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	202	THR	0	-0.017	-0.003	31.297	0.005	0.005	0.000	0.000	0.000	0.000
174	A	203	ALA	0	0.018	-0.003	34.916	0.000	0.000	0.000	0.000	0.000	0.000
175	A	204	PHE	0	-0.061	-0.028	37.110	0.003	0.003	0.000	0.000	0.000	0.000
176	A	205	GLY	0	0.072	0.045	40.669	0.004	0.004	0.000	0.000	0.000	0.000
177	A	206	ALA	0	-0.029	-0.011	38.100	0.001	0.001	0.000	0.000	0.000	0.000
178	A	207	ALA	0	0.034	0.015	34.669	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	208	VAL	0	-0.036	-0.033	30.530	0.005	0.005	0.000	0.000	0.000	0.000
180	A	209	VAL	0	0.024	0.010	28.946	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.032	0.020	25.982	0.010	0.010	0.000	0.000	0.000	0.000
182	A	211	GLY	0	0.073	0.047	23.418	0.004	0.004	0.000	0.000	0.000	0.000
183	A	212	ASP	-1	-0.912	-0.917	21.063	-0.270	-0.270	0.000	0.000	0.000	0.000
184	A	213	ASN	0	0.046	-0.001	23.776	0.001	0.001	0.000	0.000	0.000	0.000
185	A	214	GLY	0	0.025	-0.021	23.859	0.013	0.013	0.000	0.000	0.000	0.000
186	A	215	ARG	1	0.904	0.951	24.686	0.124	0.124	0.000	0.000	0.000	0.000
187	A	216	VAL	0	0.028	0.033	27.123	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	217	SER	0	-0.002	-0.008	29.354	0.014	0.014	0.000	0.000	0.000	0.000
189	A	218	ALA	0	0.027	0.031	32.851	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	219	VAL	0	-0.003	-0.010	35.619	0.005	0.005	0.000	0.000	0.000	0.000
191	A	220	LEU	0	-0.026	-0.016	38.359	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	221	MET	0	0.004	0.000	37.637	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	222	GLU	-1	-0.937	-0.955	41.559	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	223	GLN	0	-0.094	-0.067	44.627	0.000	0.000	0.000	0.000	0.000	0.000
195	A	224	GLY	0	0.050	0.046	40.607	0.000	0.000	0.000	0.000	0.000	0.000
196	A	225	GLN	0	0.019	0.001	40.922	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	226	MET	0	0.005	0.005	36.015	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.062	-0.015	39.000	0.005	0.005	0.000	0.000	0.000	0.000
199	A	228	TRP	0	-0.029	-0.014	32.130	0.003	0.003	0.000	0.000	0.000	0.000
200	A	229	GLN	0	-0.022	-0.032	33.116	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	230	GLN	0	-0.032	-0.001	30.036	0.007	0.007	0.000	0.000	0.000	0.000
202	A	231	ARG	1	0.866	0.934	26.736	0.080	0.080	0.000	0.000	0.000	0.000
203	A	232	ILE	0	0.032	0.013	23.575	0.010	0.010	0.000	0.000	0.000	0.000
204	A	233	SER	0	-0.019	0.000	21.639	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	234	GLN	0	-0.015	-0.002	20.503	0.029	0.029	0.000	0.000	0.000	0.000
206	A	246	ASP	-1	-0.979	-1.012	11.872	-0.817	-0.817	0.000	0.000	0.000	0.000
207	A	247	VAL	0	-0.040	-0.012	13.706	0.021	0.021	0.000	0.000	0.000	0.000
208	A	248	ASP	-1	-0.798	-0.875	15.992	-0.268	-0.268	0.000	0.000	0.000	0.000
209	A	249	THR	0	-0.088	-0.057	19.037	0.033	0.033	0.000	0.000	0.000	0.000
210	A	250	THR	0	0.002	-0.006	21.826	0.032	0.032	0.000	0.000	0.000	0.000
211	A	251	PRO	0	-0.048	-0.010	24.202	0.001	0.001	0.000	0.000	0.000	0.000
212	A	252	VAL	0	0.074	0.092	24.981	0.004	0.004	0.000	0.000	0.000	0.000
213	A	253	VAL	0	-0.022	-0.021	27.711	0.009	0.009	0.000	0.000	0.000	0.000
214	A	254	VAL	0	0.027	0.011	29.701	0.003	0.003	0.000	0.000	0.000	0.000
215	A	255	ASN	0	-0.027	-0.019	32.577	0.006	0.006	0.000	0.000	0.000	0.000
216	A	256	GLY	0	-0.002	-0.003	35.968	0.004	0.004	0.000	0.000	0.000	0.000
217	A	257	VAL	0	-0.004	0.007	30.387	0.004	0.004	0.000	0.000	0.000	0.000
218	A	258	VAL	0	-0.014	-0.006	28.716	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	259	PHE	0	0.009	0.005	25.302	0.005	0.005	0.000	0.000	0.000	0.000
220	A	260	ALA	0	0.042	0.006	24.161	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	261	LEU	0	0.028	0.029	17.363	0.019	0.019	0.000	0.000	0.000	0.000
222	A	262	ALA	0	-0.013	-0.008	20.188	0.004	0.004	0.000	0.000	0.000	0.000
223	A	263	TYR	0	0.102	0.045	17.727	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	264	ASN	0	-0.066	-0.029	15.540	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	265	GLY	0	0.089	0.043	14.794	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	266	ASN	0	-0.098	-0.055	15.961	0.003	0.003	0.000	0.000	0.000	0.000
227	A	267	LEU	0	0.021	0.030	18.702	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	268	THR	0	-0.023	-0.028	21.231	0.027	0.027	0.000	0.000	0.000	0.000
229	A	269	ALA	0	0.037	0.036	24.919	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.040	-0.030	28.256	0.010	0.010	0.000	0.000	0.000	0.000
231	A	271	ASP	-1	-0.790	-0.901	31.246	-0.067	-0.067	0.000	0.000	0.000	0.000
232	A	272	LEU	0	0.001	0.004	34.650	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	273	ARG	1	0.923	0.959	35.801	0.058	0.058	0.000	0.000	0.000	0.000
234	A	274	SER	0	-0.050	-0.029	37.957	0.001	0.001	0.000	0.000	0.000	0.000
235	A	275	GLY	0	0.067	0.039	34.019	0.000	0.000	0.000	0.000	0.000	0.000
236	A	276	GLN	0	-0.044	-0.026	33.343	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	277	ILE	0	-0.008	-0.006	28.513	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	278	MET	0	-0.062	-0.015	31.046	0.006	0.006	0.000	0.000	0.000	0.000
239	A	279	TRP	0	0.010	0.041	23.724	0.006	0.006	0.000	0.000	0.000	0.000
240	A	280	LYS	1	0.817	0.909	22.418	0.097	0.097	0.000	0.000	0.000	0.000
241	A	281	ARG	1	0.957	0.979	16.627	0.142	0.142	0.000	0.000	0.000	0.000
242	A	282	GLU	-1	-0.811	-0.897	19.289	-0.137	-0.137	0.000	0.000	0.000	0.000
243	A	283	LEU	0	-0.111	0.034	13.287	0.027	0.027	0.000	0.000	0.000	0.000
244	A	284	GLY	0	0.045	-0.038	14.222	0.047	0.047	0.000	0.000	0.000	0.000
245	A	285	SER	0	-0.006	-0.020	10.643	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	286	VAL	0	-0.020	-0.018	12.046	-0.066	-0.066	0.000	0.000	0.000	0.000
247	A	287	ASN	0	0.053	0.029	10.270	0.033	0.033	0.000	0.000	0.000	0.000
248	A	288	ASP	-1	-0.787	-0.883	14.107	-0.445	-0.445	0.000	0.000	0.000	0.000
249	A	289	PHE	0	-0.066	-0.057	16.973	0.014	0.014	0.000	0.000	0.000	0.000
250	A	290	ILE	0	0.023	0.028	19.767	0.007	0.007	0.000	0.000	0.000	0.000
251	A	291	VAL	0	-0.015	-0.022	23.140	0.008	0.008	0.000	0.000	0.000	0.000
252	A	292	ASP	-1	-0.921	-0.966	26.242	-0.104	-0.104	0.000	0.000	0.000	0.000
253	A	293	GLY	0	0.015	0.023	28.619	0.006	0.006	0.000	0.000	0.000	0.000
254	A	294	ASN	0	-0.063	-0.041	30.764	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	295	ARG	1	0.800	0.877	25.611	0.075	0.075	0.000	0.000	0.000	0.000
256	A	296	ILE	0	0.017	0.028	21.466	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	297	TYR	0	0.024	0.013	20.560	0.015	0.015	0.000	0.000	0.000	0.000
258	A	298	LEU	0	-0.014	-0.012	15.364	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	299	VAL	0	0.056	0.027	11.755	0.030	0.030	0.000	0.000	0.000	0.000
260	A	300	ASP	-1	-0.832	-0.924	9.803	-0.532	-0.532	0.000	0.000	0.000	0.000
261	A	301	GLN	0	0.066	0.019	7.301	-0.057	-0.057	0.000	0.000	0.000	0.000
262	A	302	ASN	0	-0.107	-0.052	5.199	-0.919	-0.799	-0.001	-0.002	-0.117	0.000
263	A	303	ASP	-1	-0.783	-0.884	6.382	-1.454	-1.454	0.000	0.000	0.000	0.000
264	A	304	ARG	1	0.855	0.925	8.099	0.094	0.094	0.000	0.000	0.000	0.000
265	A	305	VAL	0	0.050	0.032	11.191	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	306	MET	0	-0.065	-0.033	13.569	0.068	0.068	0.000	0.000	0.000	0.000
267	A	307	ALA	0	0.036	0.037	17.561	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	308	LEU	0	-0.031	-0.020	19.775	0.021	0.021	0.000	0.000	0.000	0.000
269	A	309	THR	0	0.034	0.008	23.132	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	310	ILE	0	0.015	0.005	26.251	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	311	ASP	-1	-0.956	-0.975	28.238	-0.049	-0.049	0.000	0.000	0.000	0.000
272	A	312	GLY	0	0.037	-0.022	25.194	0.002	0.002	0.000	0.000	0.000	0.000
273	A	313	GLY	0	-0.037	-0.077	23.965	0.001	0.001	0.000	0.000	0.000	0.000
274	A	314	VAL	0	-0.048	-0.043	24.848	0.006	0.006	0.000	0.000	0.000	0.000
275	A	315	THR	0	0.003	0.068	18.712	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	316	LEU	0	-0.048	-0.021	21.954	0.018	0.018	0.000	0.000	0.000	0.000
277	A	317	TRP	0	-0.004	0.002	17.765	0.013	0.013	0.000	0.000	0.000	0.000
278	A	318	THR	0	-0.044	-0.035	14.097	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	319	GLN	0	0.016	0.016	14.687	0.050	0.050	0.000	0.000	0.000	0.000
280	A	320	SER	0	0.001	-0.022	10.326	-0.055	-0.055	0.000	0.000	0.000	0.000
281	A	321	ASP	-1	-0.895	-0.940	9.907	0.028	0.028	0.000	0.000	0.000	0.000
282	A	322	LEU	0	-0.035	-0.020	10.317	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	323	LEU	0	-0.017	-0.002	5.067	-0.085	-0.085	0.000	0.000	0.000	0.000
284	A	324	HIS	0	0.035	-0.003	2.328	-2.041	-6.247	14.639	-3.032	-7.400	-0.036
285	A	325	ARG	1	0.761	0.873	4.913	0.333	0.378	-0.001	-0.010	-0.034	0.000
286	A	326	LEU	0	-0.067	-0.026	6.155	0.140	0.140	0.000	0.000	0.000	0.000
287	A	327	LEU	0	-0.035	-0.031	8.923	0.163	0.163	0.000	0.000	0.000	0.000
288	A	328	THR	0	-0.029	-0.002	12.066	-0.024	-0.024	0.000	0.000	0.000	0.000
289	A	329	SER	0	0.048	0.012	15.158	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	330	PRO	0	-0.033	-0.007	17.134	0.011	0.011	0.000	0.000	0.000	0.000
291	A	331	VAL	0	0.027	0.022	19.230	0.016	0.016	0.000	0.000	0.000	0.000
292	A	332	LEU	0	-0.001	-0.010	22.983	0.003	0.003	0.000	0.000	0.000	0.000
293	A	333	TYR	0	-0.031	-0.025	25.696	0.004	0.004	0.000	0.000	0.000	0.000
294	A	334	ASN	0	-0.078	-0.057	27.834	0.005	0.005	0.000	0.000	0.000	0.000
295	A	335	GLY	0	0.024	0.015	29.500	0.006	0.006	0.000	0.000	0.000	0.000
296	A	336	ASN	0	-0.018	0.005	24.607	0.011	0.011	0.000	0.000	0.000	0.000
297	A	337	LEU	0	0.024	0.014	19.468	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	338	VAL	0	-0.029	-0.012	20.871	0.005	0.005	0.000	0.000	0.000	0.000
299	A	339	VAL	0	0.042	0.029	15.371	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	340	GLY	0	0.046	0.012	16.869	0.031	0.031	0.000	0.000	0.000	0.000
301	A	341	ASP	-1	-0.744	-0.848	11.690	-0.520	-0.520	0.000	0.000	0.000	0.000
302	A	342	SER	0	0.011	-0.013	9.882	0.048	0.048	0.000	0.000	0.000	0.000
303	A	343	GLU	-1	-0.918	-0.956	11.601	-0.445	-0.445	0.000	0.000	0.000	0.000
304	A	344	GLY	0	0.002	0.011	14.046	0.064	0.064	0.000	0.000	0.000	0.000
305	A	345	TYR	0	-0.046	-0.041	15.349	0.068	0.068	0.000	0.000	0.000	0.000
306	A	346	LEU	0	0.005	0.011	17.165	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	347	HIS	0	-0.045	-0.045	14.359	0.073	0.073	0.000	0.000	0.000	0.000
308	A	348	TRP	0	-0.011	-0.012	18.771	0.000	0.000	0.000	0.000	0.000	0.000
309	A	349	ILE	0	0.012	-0.002	16.798	0.017	0.017	0.000	0.000	0.000	0.000
310	A	350	ASN	0	0.014	0.010	21.303	0.004	0.004	0.000	0.000	0.000	0.000
311	A	351	VAL	0	0.049	0.008	23.098	0.000	0.000	0.000	0.000	0.000	0.000
312	A	352	GLU	-1	-0.849	-0.909	24.720	-0.050	-0.050	0.000	0.000	0.000	0.000
313	A	353	ASP	-1	-0.850	-0.916	23.939	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	354	GLY	0	0.027	0.022	20.022	0.010	0.010	0.000	0.000	0.000	0.000
315	A	355	ARG	1	0.844	0.924	19.165	0.025	0.025	0.000	0.000	0.000	0.000
316	A	356	PHE	0	0.024	0.001	14.612	-0.018	-0.018	0.000	0.000	0.000	0.000
317	A	357	VAL	0	-0.048	-0.030	20.708	0.019	0.019	0.000	0.000	0.000	0.000
318	A	358	ALA	0	-0.018	-0.006	22.590	0.009	0.009	0.000	0.000	0.000	0.000
319	A	359	GLN	0	0.010	0.006	17.505	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	360	GLN	0	0.039	0.018	20.855	0.019	0.019	0.000	0.000	0.000	0.000
321	A	361	LYS	1	0.904	0.966	18.392	0.226	0.226	0.000	0.000	0.000	0.000
322	A	362	VAL	0	-0.053	-0.024	20.589	0.020	0.020	0.000	0.000	0.000	0.000
323	A	363	ASP	-1	-0.722	-0.805	20.523	-0.255	-0.255	0.000	0.000	0.000	0.000
324	A	364	SER	0	-0.044	-0.032	18.872	-0.020	-0.020	0.000	0.000	0.000	0.000
325	A	365	SER	0	-0.074	-0.032	18.015	-0.034	-0.034	0.000	0.000	0.000	0.000
326	A	366	GLY	0	0.048	0.029	15.847	-0.046	-0.046	0.000	0.000	0.000	0.000
327	A	367	PHE	0	-0.045	-0.034	15.727	0.039	0.039	0.000	0.000	0.000	0.000
328	A	368	GLN	0	-0.005	-0.028	14.594	-0.071	-0.071	0.000	0.000	0.000	0.000
329	A	369	THR	0	-0.015	0.004	16.164	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	370	GLU	-1	-0.811	-0.867	19.203	-0.267	-0.267	0.000	0.000	0.000	0.000
331	A	371	PRO	0	-0.021	-0.011	19.533	0.021	0.021	0.000	0.000	0.000	0.000
332	A	372	VAL	0	0.038	0.019	22.604	0.006	0.006	0.000	0.000	0.000	0.000
333	A	373	ALA	0	-0.022	-0.012	26.144	0.009	0.009	0.000	0.000	0.000	0.000
334	A	374	ALA	0	0.027	0.004	28.392	0.003	0.003	0.000	0.000	0.000	0.000
335	A	375	ASP	-1	-0.889	-0.931	32.004	-0.106	-0.106	0.000	0.000	0.000	0.000
336	A	376	GLY	0	-0.053	-0.027	34.150	0.004	0.004	0.000	0.000	0.000	0.000
337	A	377	LYS	1	0.868	0.940	32.074	0.111	0.111	0.000	0.000	0.000	0.000
338	A	378	LEU	0	0.025	0.011	24.524	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	379	LEU	0	-0.011	-0.008	27.444	0.004	0.004	0.000	0.000	0.000	0.000
340	A	380	ILE	0	0.022	0.012	19.701	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	381	GLN	0	-0.044	-0.024	23.121	0.013	0.013	0.000	0.000	0.000	0.000
342	A	382	ALA	0	-0.009	0.004	20.508	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	383	LYS	1	0.965	0.984	13.090	0.672	0.672	0.000	0.000	0.000	0.000
344	A	384	ASP	-1	-0.884	-0.938	20.032	-0.244	-0.244	0.000	0.000	0.000	0.000
345	A	385	GLY	0	0.021	-0.003	22.964	0.022	0.022	0.000	0.000	0.000	0.000
346	A	386	THR	0	-0.085	-0.036	25.006	0.024	0.024	0.000	0.000	0.000	0.000
347	A	387	VAL	0	-0.007	0.007	25.118	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	388	TYR	0	-0.050	-0.093	24.129	0.022	0.022	0.000	0.000	0.000	0.000
349	A	389	SER	0	0.003	0.020	27.515	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	390	ILE	0	-0.010	-0.004	25.095	0.006	0.006	0.000	0.000	0.000	0.000
351	A	391	THR	0	0.009	0.000	28.526	0.008	0.008	0.000	0.000	0.000	0.000
352	A	392	ARG	1	0.928	0.972	29.350	0.087	0.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:VAL)