FMO DATABASE

FMODB ID: N985Q

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	OptAll
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	-5320598.224904
FMO2-HF: Nuclear repulsion	5189557.671855
FMO2-HF: Total energy	-131040.553049
FMO2-MP2: Total energy	-131427.44293

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.
-8.121	-3.667	1.962	-2.168	-4.248	-0.013

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 : -0.009 / q_NPA : -0.014

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	0.052	0.047	3.702	-1.264	0.771	-0.025	-0.943	-1.067	0.002
4	A	33	SER	0	-0.033	-0.012	5.888	0.580	0.580	0.000	0.000	0.000	0.000
5	A	34	PRO	0	-0.046	-0.043	8.587	-0.087	-0.087	0.000	0.000	0.000	0.000
6	A	35	LEU	0	0.033	0.035	12.282	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	36	PRO	0	-0.005	0.005	13.808	0.047	0.047	0.000	0.000	0.000	0.000
8	A	37	THR	0	-0.003	0.001	16.339	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	38	VAL	0	0.015	0.009	19.698	0.005	0.005	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.919	-0.946	22.303	0.025	0.025	0.000	0.000	0.000	0.000
11	A	40	ASN	0	-0.054	-0.043	24.611	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	41	GLN	0	-0.037	-0.016	26.844	0.005	0.005	0.000	0.000	0.000	0.000
13	A	42	PHE	0	-0.040	-0.023	26.930	0.002	0.002	0.000	0.000	0.000	0.000
14	A	43	THR	0	0.014	0.000	28.483	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	44	PRO	0	-0.021	0.012	25.695	0.002	0.002	0.000	0.000	0.000	0.000
16	A	45	THR	0	-0.033	-0.025	28.175	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	46	THR	0	0.030	0.014	27.683	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	47	ALA	0	-0.055	-0.014	30.020	0.007	0.007	0.000	0.000	0.000	0.000
19	A	48	TRP	0	-0.019	0.000	31.924	0.003	0.003	0.000	0.000	0.000	0.000
20	A	49	SER	0	-0.016	-0.018	28.794	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	50	THR	0	-0.029	-0.021	30.302	0.007	0.007	0.000	0.000	0.000	0.000
22	A	51	SER	0	0.011	0.014	29.230	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	52	VAL	0	-0.027	-0.015	29.023	0.012	0.012	0.000	0.000	0.000	0.000
24	A	53	GLY	0	-0.018	-0.015	28.842	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	54	SER	0	-0.092	-0.056	26.421	0.002	0.002	0.000	0.000	0.000	0.000
26	A	55	GLY	0	0.062	0.035	24.350	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	56	ILE	0	-0.014	-0.001	18.853	0.009	0.009	0.000	0.000	0.000	0.000
28	A	57	GLY	0	-0.004	-0.003	20.623	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	58	ASN	0	-0.046	-0.038	16.676	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	59	PHE	0	-0.055	-0.024	16.732	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	60	TYR	0	0.009	0.002	14.544	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	61	SER	0	-0.016	-0.025	17.239	0.043	0.043	0.000	0.000	0.000	0.000
33	A	62	ASN	0	0.030	0.007	19.032	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	63	LEU	0	-0.043	0.008	21.481	0.014	0.014	0.000	0.000	0.000	0.000
35	A	64	HIS	0	-0.009	-0.010	23.341	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	65	PRO	0	-0.021	-0.017	25.151	0.013	0.013	0.000	0.000	0.000	0.000
37	A	66	ALA	0	0.021	0.023	28.410	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	67	LEU	0	-0.056	-0.039	31.252	0.003	0.003	0.000	0.000	0.000	0.000
39	A	68	ALA	0	0.044	0.029	34.080	0.000	0.000	0.000	0.000	0.000	0.000
40	A	69	ASP	-1	-0.910	-0.954	37.670	-0.071	-0.071	0.000	0.000	0.000	0.000
41	A	70	ASN	0	-0.061	-0.049	38.783	0.000	0.000	0.000	0.000	0.000	0.000
42	A	71	VAL	0	-0.029	-0.010	37.881	0.001	0.001	0.000	0.000	0.000	0.000
43	A	72	VAL	0	0.000	-0.004	31.695	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	73	TYR	0	0.022	0.003	33.515	0.004	0.004	0.000	0.000	0.000	0.000
45	A	74	ALA	0	0.008	0.003	29.638	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	75	ALA	0	0.014	-0.002	29.195	0.009	0.009	0.000	0.000	0.000	0.000
47	A	76	ASP	-1	-0.733	-0.848	27.201	-0.172	-0.172	0.000	0.000	0.000	0.000
48	A	77	ARG	1	0.859	0.909	23.435	0.248	0.248	0.000	0.000	0.000	0.000
49	A	78	ALA	0	-0.025	-0.008	27.025	0.005	0.005	0.000	0.000	0.000	0.000
50	A	79	GLY	0	0.028	-0.010	29.635	0.009	0.009	0.000	0.000	0.000	0.000
51	A	80	LEU	0	-0.103	-0.038	31.711	0.010	0.010	0.000	0.000	0.000	0.000
52	A	81	VAL	0	0.011	0.000	32.008	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	82	LYS	1	0.825	0.900	33.733	0.115	0.115	0.000	0.000	0.000	0.000
54	A	83	ALA	0	0.049	0.044	35.134	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	84	LEU	0	-0.005	-0.015	32.927	0.003	0.003	0.000	0.000	0.000	0.000
56	A	85	ASN	0	0.020	-0.010	37.164	0.000	0.000	0.000	0.000	0.000	0.000
57	A	86	ALA	0	0.033	0.020	36.006	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	87	ASP	-1	-0.857	-0.895	36.193	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	88	ASP	-1	-0.851	-0.912	37.574	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	89	GLY	0	0.053	0.031	35.196	0.000	0.000	0.000	0.000	0.000	0.000
61	A	90	LYS	1	0.826	0.902	35.925	0.060	0.060	0.000	0.000	0.000	0.000
62	A	91	GLU	-1	-0.827	-0.894	37.332	-0.095	-0.095	0.000	0.000	0.000	0.000
63	A	92	ILE	0	-0.061	-0.019	39.244	0.005	0.005	0.000	0.000	0.000	0.000
64	A	93	TRP	0	-0.017	-0.005	37.537	0.001	0.001	0.000	0.000	0.000	0.000
65	A	94	SER	0	-0.044	-0.045	37.584	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	95	VAL	0	0.017	0.017	37.579	0.005	0.005	0.000	0.000	0.000	0.000
67	A	96	SER	0	-0.036	-0.019	36.127	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	97	LEU	0	0.038	0.009	34.547	0.005	0.005	0.000	0.000	0.000	0.000
69	A	98	ALA	0	-0.023	0.015	34.239	0.001	0.001	0.000	0.000	0.000	0.000
70	A	99	GLU	-1	-0.734	-0.837	35.872	-0.110	-0.110	0.000	0.000	0.000	0.000
71	A	100	LYS	1	0.777	0.887	37.989	0.083	0.083	0.000	0.000	0.000	0.000
72	A	101	ASP	-1	-0.740	-0.850	36.758	-0.109	-0.109	0.000	0.000	0.000	0.000
73	A	102	GLY	0	0.013	0.012	38.150	0.006	0.006	0.000	0.000	0.000	0.000
74	A	103	TRP	0	-0.128	-0.070	39.661	0.006	0.006	0.000	0.000	0.000	0.000
75	A	104	PHE	0	0.032	-0.004	37.192	0.005	0.005	0.000	0.000	0.000	0.000
76	A	105	SER	0	-0.008	-0.021	40.409	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	106	LYS	1	0.799	0.880	36.535	0.105	0.105	0.000	0.000	0.000	0.000
78	A	107	GLU	-1	-0.894	-0.945	31.842	-0.143	-0.143	0.000	0.000	0.000	0.000
79	A	108	PRO	0	0.000	0.001	30.039	0.003	0.003	0.000	0.000	0.000	0.000
80	A	109	ALA	0	0.032	0.025	32.103	0.000	0.000	0.000	0.000	0.000	0.000
81	A	110	LEU	0	-0.029	-0.010	26.898	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	111	LEU	0	-0.037	-0.010	28.074	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	112	SER	0	0.001	-0.044	23.883	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	113	GLY	0	0.052	0.058	24.771	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	114	GLY	0	-0.008	-0.014	26.572	0.017	0.017	0.000	0.000	0.000	0.000
86	A	115	VAL	0	-0.020	0.006	26.629	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	116	THR	0	0.021	-0.018	30.136	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	117	VAL	0	-0.040	-0.022	32.716	0.003	0.003	0.000	0.000	0.000	0.000
89	A	118	SER	0	-0.007	0.001	36.288	0.001	0.001	0.000	0.000	0.000	0.000
90	A	119	GLY	0	0.030	0.013	39.386	0.000	0.000	0.000	0.000	0.000	0.000
91	A	120	GLY	0	-0.003	0.015	42.216	0.003	0.003	0.000	0.000	0.000	0.000
92	A	121	HIS	0	-0.034	-0.003	40.144	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	122	VAL	0	0.015	0.001	34.903	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.018	-0.021	34.895	0.000	0.000	0.000	0.000	0.000	0.000
95	A	124	ILE	0	-0.008	-0.016	30.045	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	125	GLY	0	0.034	0.020	30.521	0.008	0.008	0.000	0.000	0.000	0.000
97	A	126	SER	0	0.012	-0.002	28.914	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	127	GLU	-1	-0.720	-0.820	24.401	-0.232	-0.232	0.000	0.000	0.000	0.000
99	A	128	LYS	1	0.778	0.882	28.258	0.134	0.134	0.000	0.000	0.000	0.000
100	A	129	ALA	0	-0.036	-0.008	31.009	0.011	0.011	0.000	0.000	0.000	0.000
101	A	130	GLN	0	-0.043	-0.009	32.676	0.015	0.015	0.000	0.000	0.000	0.000
102	A	131	VAL	0	0.026	0.005	33.089	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	132	TYR	0	-0.032	-0.029	33.508	0.005	0.005	0.000	0.000	0.000	0.000
104	A	133	ALA	0	0.044	0.030	36.455	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	134	LEU	0	-0.027	-0.016	36.843	0.004	0.004	0.000	0.000	0.000	0.000
106	A	135	ASN	0	0.017	0.002	40.274	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	136	THR	0	0.034	0.001	39.582	0.000	0.000	0.000	0.000	0.000	0.000
108	A	137	SER	0	-0.031	-0.026	41.813	0.000	0.000	0.000	0.000	0.000	0.000
109	A	138	ASP	-1	-0.866	-0.893	43.939	-0.069	-0.069	0.000	0.000	0.000	0.000
110	A	139	GLY	0	0.045	0.024	40.689	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	140	THR	0	-0.099	-0.078	41.215	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	141	VAL	0	-0.027	-0.020	40.147	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	142	ALA	0	-0.013	0.011	42.570	0.004	0.004	0.000	0.000	0.000	0.000
114	A	143	TRP	0	-0.041	-0.017	38.634	0.001	0.001	0.000	0.000	0.000	0.000
115	A	144	GLN	0	-0.036	-0.035	38.293	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	145	THR	0	-0.040	-0.022	38.798	0.004	0.004	0.000	0.000	0.000	0.000
117	A	146	LYS	1	0.846	0.942	35.813	0.108	0.108	0.000	0.000	0.000	0.000
118	A	147	VAL	0	0.026	0.017	33.424	0.004	0.004	0.000	0.000	0.000	0.000
119	A	148	ALA	0	-0.016	-0.033	34.564	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.014	0.010	31.051	0.000	0.000	0.000	0.000	0.000	0.000
121	A	150	GLU	-1	-0.744	-0.819	25.386	-0.215	-0.215	0.000	0.000	0.000	0.000
122	A	151	ALA	0	0.005	0.008	28.314	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	152	LEU	0	0.009	-0.003	22.431	0.001	0.001	0.000	0.000	0.000	0.000
124	A	153	SER	0	-0.002	0.016	24.404	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	154	ARG	1	0.753	0.834	23.288	0.214	0.214	0.000	0.000	0.000	0.000
126	A	155	PRO	0	0.001	-0.007	28.177	0.004	0.004	0.000	0.000	0.000	0.000
127	A	156	VAL	0	-0.016	0.022	30.595	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	157	VAL	0	-0.022	-0.007	33.336	0.003	0.003	0.000	0.000	0.000	0.000
129	A	158	SER	0	-0.010	-0.034	37.080	0.000	0.000	0.000	0.000	0.000	0.000
130	A	159	ASP	-1	-0.911	-0.938	39.398	-0.074	-0.074	0.000	0.000	0.000	0.000
131	A	160	GLY	0	0.015	0.022	42.795	0.003	0.003	0.000	0.000	0.000	0.000
132	A	161	LEU	0	-0.056	-0.027	40.272	0.000	0.000	0.000	0.000	0.000	0.000
133	A	162	VAL	0	0.039	0.016	35.835	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	163	LEU	0	-0.022	-0.008	34.624	0.000	0.000	0.000	0.000	0.000	0.000
135	A	164	ILE	0	-0.002	-0.008	32.044	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	165	HIS	0	-0.012	-0.025	27.209	0.012	0.012	0.000	0.000	0.000	0.000
137	A	166	THR	0	-0.046	-0.029	28.937	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	167	SER	0	-0.011	-0.035	25.115	0.004	0.004	0.000	0.000	0.000	0.000
139	A	168	ASN	0	0.009	0.010	26.277	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	169	GLY	0	0.011	0.001	28.810	0.010	0.010	0.000	0.000	0.000	0.000
141	A	170	GLN	0	-0.026	-0.020	30.019	0.017	0.017	0.000	0.000	0.000	0.000
142	A	171	LEU	0	0.023	0.024	32.555	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	172	GLN	0	-0.014	-0.036	34.110	0.003	0.003	0.000	0.000	0.000	0.000
144	A	173	ALA	0	0.034	0.027	36.430	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	174	LEU	0	-0.030	-0.015	37.458	0.004	0.004	0.000	0.000	0.000	0.000
146	A	175	ASN	0	-0.024	-0.026	40.698	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	176	GLU	-1	-0.844	-0.934	41.398	-0.081	-0.081	0.000	0.000	0.000	0.000
148	A	177	ALA	0	-0.005	0.000	42.646	0.000	0.000	0.000	0.000	0.000	0.000
149	A	178	ASP	-1	-0.879	-0.941	45.208	-0.069	-0.069	0.000	0.000	0.000	0.000
150	A	179	GLY	0	0.068	0.034	41.832	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	180	ALA	0	-0.031	-0.013	42.049	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	181	VAL	0	-0.024	-0.019	40.250	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	182	LYS	1	0.855	0.939	42.647	0.069	0.069	0.000	0.000	0.000	0.000
154	A	183	TRP	0	-0.017	-0.020	37.531	0.001	0.001	0.000	0.000	0.000	0.000
155	A	184	THR	0	-0.043	-0.034	37.452	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	185	VAL	0	-0.016	0.012	36.746	0.005	0.005	0.000	0.000	0.000	0.000
157	A	186	ASN	0	-0.036	-0.021	34.794	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	187	LEU	0	0.005	0.015	30.890	0.006	0.006	0.000	0.000	0.000	0.000
159	A	188	ASP	-1	-0.930	-0.960	31.238	-0.114	-0.114	0.000	0.000	0.000	0.000
160	A	189	MET	0	-0.029	-0.004	25.960	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	190	PRO	0	-0.039	-0.005	27.360	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	191	SER	0	-0.081	-0.051	23.017	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	192	LEU	0	-0.027	-0.033	23.506	0.018	0.018	0.000	0.000	0.000	0.000
164	A	193	SER	0	-0.055	-0.056	22.134	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	194	LEU	0	-0.047	-0.019	17.817	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	195	ARG	1	0.864	0.890	16.180	0.330	0.330	0.000	0.000	0.000	0.000
167	A	196	GLY	0	0.043	0.049	16.611	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	197	GLU	-1	-0.763	-0.832	18.085	-0.201	-0.201	0.000	0.000	0.000	0.000
169	A	198	SER	0	-0.005	-0.010	21.394	0.003	0.003	0.000	0.000	0.000	0.000
170	A	199	ALA	0	0.040	0.033	24.378	0.014	0.014	0.000	0.000	0.000	0.000
171	A	200	PRO	0	-0.039	-0.021	27.267	0.002	0.002	0.000	0.000	0.000	0.000
172	A	201	THR	0	0.014	-0.013	28.977	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	202	THR	0	-0.040	-0.028	31.702	0.003	0.003	0.000	0.000	0.000	0.000
174	A	203	ALA	0	0.022	0.007	35.450	0.001	0.001	0.000	0.000	0.000	0.000
175	A	204	PHE	0	-0.060	-0.036	37.745	0.002	0.002	0.000	0.000	0.000	0.000
176	A	205	GLY	0	0.069	0.049	41.335	0.003	0.003	0.000	0.000	0.000	0.000
177	A	206	ALA	0	-0.038	-0.021	38.765	0.001	0.001	0.000	0.000	0.000	0.000
178	A	207	ALA	0	0.033	0.015	35.130	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	208	VAL	0	-0.026	-0.020	30.982	0.003	0.003	0.000	0.000	0.000	0.000
180	A	209	VAL	0	0.030	0.009	28.548	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.056	0.024	25.915	0.009	0.009	0.000	0.000	0.000	0.000
182	A	211	GLY	0	0.078	0.053	23.204	0.001	0.001	0.000	0.000	0.000	0.000
183	A	212	ASP	-1	-0.795	-0.849	21.435	-0.252	-0.252	0.000	0.000	0.000	0.000
184	A	213	ASN	0	-0.003	-0.002	24.080	0.005	0.005	0.000	0.000	0.000	0.000
185	A	214	GLY	0	0.047	-0.010	23.950	0.009	0.009	0.000	0.000	0.000	0.000
186	A	215	ARG	1	0.797	0.893	24.672	0.126	0.126	0.000	0.000	0.000	0.000
187	A	216	VAL	0	0.048	0.035	27.043	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	217	SER	0	-0.013	-0.007	29.172	0.011	0.011	0.000	0.000	0.000	0.000
189	A	218	ALA	0	0.028	0.023	32.677	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	219	VAL	0	-0.007	-0.005	35.620	0.004	0.004	0.000	0.000	0.000	0.000
191	A	220	LEU	0	-0.006	-0.002	38.546	0.000	0.000	0.000	0.000	0.000	0.000
192	A	221	MET	0	0.003	-0.001	37.910	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	222	GLU	-1	-0.858	-0.885	41.966	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	223	GLN	0	-0.073	-0.078	44.636	0.001	0.001	0.000	0.000	0.000	0.000
195	A	224	GLY	0	0.065	0.054	40.483	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	225	GLN	0	-0.002	-0.009	40.697	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	226	MET	0	0.007	0.006	35.909	0.000	0.000	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.066	-0.022	39.131	0.005	0.005	0.000	0.000	0.000	0.000
199	A	228	TRP	0	-0.037	-0.023	31.992	0.002	0.002	0.000	0.000	0.000	0.000
200	A	229	GLN	0	-0.004	-0.018	32.838	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	230	GLN	0	-0.046	-0.023	29.811	0.005	0.005	0.000	0.000	0.000	0.000
202	A	231	ARG	1	0.885	0.949	26.616	0.091	0.091	0.000	0.000	0.000	0.000
203	A	232	ILE	0	0.015	0.012	23.723	0.009	0.009	0.000	0.000	0.000	0.000
204	A	233	SER	0	0.008	0.012	21.749	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	234	GLN	0	-0.028	-0.012	20.896	0.019	0.019	0.000	0.000	0.000	0.000
206	A	246	ASP	-1	-0.905	-0.957	11.520	-0.717	-0.717	0.000	0.000	0.000	0.000
207	A	247	VAL	0	-0.068	-0.031	13.618	0.010	0.010	0.000	0.000	0.000	0.000
208	A	248	ASP	-1	-0.791	-0.873	15.785	-0.217	-0.217	0.000	0.000	0.000	0.000
209	A	249	THR	0	-0.081	-0.060	19.145	0.020	0.020	0.000	0.000	0.000	0.000
210	A	250	THR	0	-0.016	-0.028	22.018	0.026	0.026	0.000	0.000	0.000	0.000
211	A	251	PRO	0	-0.069	-0.019	24.668	0.001	0.001	0.000	0.000	0.000	0.000
212	A	252	VAL	0	0.032	0.036	25.146	0.006	0.006	0.000	0.000	0.000	0.000
213	A	253	VAL	0	-0.033	-0.023	27.941	0.007	0.007	0.000	0.000	0.000	0.000
214	A	254	VAL	0	0.044	0.014	30.499	0.002	0.002	0.000	0.000	0.000	0.000
215	A	255	ASN	0	-0.033	-0.022	33.176	0.002	0.002	0.000	0.000	0.000	0.000
216	A	256	GLY	0	0.004	0.007	36.299	0.004	0.004	0.000	0.000	0.000	0.000
217	A	257	VAL	0	-0.027	-0.009	31.023	0.002	0.002	0.000	0.000	0.000	0.000
218	A	258	VAL	0	-0.006	-0.007	29.303	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	259	PHE	0	0.032	0.013	25.932	0.002	0.002	0.000	0.000	0.000	0.000
220	A	260	ALA	0	0.028	0.007	24.359	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	261	LEU	0	0.003	0.021	17.482	0.014	0.014	0.000	0.000	0.000	0.000
222	A	262	ALA	0	-0.007	-0.005	20.083	0.003	0.003	0.000	0.000	0.000	0.000
223	A	263	TYR	0	0.021	0.004	18.074	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	264	ASN	0	-0.052	-0.035	15.348	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	265	GLY	0	0.113	0.055	15.004	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	266	ASN	0	-0.090	-0.037	16.148	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	267	LEU	0	0.034	0.031	18.720	0.007	0.007	0.000	0.000	0.000	0.000
228	A	268	THR	0	-0.030	-0.032	21.206	0.020	0.020	0.000	0.000	0.000	0.000
229	A	269	ALA	0	0.041	0.036	24.890	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	270	LEU	0	-0.031	-0.012	28.393	0.007	0.007	0.000	0.000	0.000	0.000
231	A	271	ASP	-1	-0.766	-0.855	31.572	-0.062	-0.062	0.000	0.000	0.000	0.000
232	A	272	LEU	0	0.017	0.012	34.965	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	273	ARG	1	0.895	0.938	36.166	0.051	0.051	0.000	0.000	0.000	0.000
234	A	274	SER	0	-0.059	-0.050	37.960	0.002	0.002	0.000	0.000	0.000	0.000
235	A	275	GLY	0	0.085	0.052	33.997	0.000	0.000	0.000	0.000	0.000	0.000
236	A	276	GLN	0	-0.081	-0.047	33.276	0.000	0.000	0.000	0.000	0.000	0.000
237	A	277	ILE	0	0.002	-0.005	28.707	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	278	MET	0	-0.056	-0.017	31.364	0.006	0.006	0.000	0.000	0.000	0.000
239	A	279	TRP	0	-0.005	0.008	23.606	0.004	0.004	0.000	0.000	0.000	0.000
240	A	280	LYS	1	0.782	0.868	22.278	0.117	0.117	0.000	0.000	0.000	0.000
241	A	281	ARG	1	0.917	0.980	17.481	0.116	0.116	0.000	0.000	0.000	0.000
242	A	282	GLU	-1	-0.787	-0.877	19.108	-0.152	-0.152	0.000	0.000	0.000	0.000
243	A	283	LEU	0	-0.077	-0.017	13.509	0.022	0.022	0.000	0.000	0.000	0.000
244	A	284	GLY	0	0.008	-0.002	13.982	0.037	0.037	0.000	0.000	0.000	0.000
245	A	285	SER	0	-0.024	-0.032	10.532	0.033	0.033	0.000	0.000	0.000	0.000
246	A	286	VAL	0	-0.014	-0.010	12.226	-0.057	-0.057	0.000	0.000	0.000	0.000
247	A	287	ASN	0	-0.043	-0.029	11.428	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	288	ASP	-1	-0.775	-0.870	14.333	-0.369	-0.369	0.000	0.000	0.000	0.000
249	A	289	PHE	0	-0.060	-0.058	17.181	0.016	0.016	0.000	0.000	0.000	0.000
250	A	290	ILE	0	0.026	0.032	20.276	0.006	0.006	0.000	0.000	0.000	0.000
251	A	291	VAL	0	-0.012	-0.020	23.755	0.006	0.006	0.000	0.000	0.000	0.000
252	A	292	ASP	-1	-0.841	-0.907	26.857	-0.078	-0.078	0.000	0.000	0.000	0.000
253	A	293	GLY	0	0.002	0.006	29.131	0.006	0.006	0.000	0.000	0.000	0.000
254	A	294	ASN	0	-0.052	-0.025	31.541	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	295	ARG	1	0.812	0.868	26.235	0.054	0.054	0.000	0.000	0.000	0.000
256	A	296	ILE	0	-0.002	0.009	22.336	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	297	TYR	0	-0.016	-0.031	21.091	0.013	0.013	0.000	0.000	0.000	0.000
258	A	298	LEU	0	-0.028	-0.018	16.111	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	299	VAL	0	0.048	0.021	12.074	0.025	0.025	0.000	0.000	0.000	0.000
260	A	300	ASP	-1	-0.772	-0.872	9.874	-0.500	-0.500	0.000	0.000	0.000	0.000
261	A	301	GLN	0	0.071	0.040	6.013	0.117	0.117	0.000	0.000	0.000	0.000
262	A	302	ASN	0	-0.157	-0.088	5.588	-0.605	-0.605	0.000	0.000	0.000	0.000
263	A	303	ASP	-1	-0.763	-0.864	6.695	-0.995	-0.995	0.000	0.000	0.000	0.000
264	A	304	ARG	1	0.854	0.919	8.146	0.109	0.109	0.000	0.000	0.000	0.000
265	A	305	VAL	0	0.047	0.034	11.465	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	306	MET	0	-0.058	-0.034	13.566	0.055	0.055	0.000	0.000	0.000	0.000
267	A	307	ALA	0	0.038	0.031	17.741	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	308	LEU	0	-0.047	-0.025	19.942	0.014	0.014	0.000	0.000	0.000	0.000
269	A	309	THR	0	0.009	-0.032	23.708	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	310	ILE	0	-0.006	-0.004	26.727	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	311	ASP	-1	-0.866	-0.926	28.847	-0.046	-0.046	0.000	0.000	0.000	0.000
272	A	312	GLY	0	0.022	0.014	25.588	0.002	0.002	0.000	0.000	0.000	0.000
273	A	313	GLY	0	-0.008	0.002	23.947	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	314	VAL	0	-0.068	-0.052	25.032	0.004	0.004	0.000	0.000	0.000	0.000
275	A	315	THR	0	0.010	0.003	18.494	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	316	LEU	0	-0.037	-0.001	21.916	0.016	0.016	0.000	0.000	0.000	0.000
277	A	317	TRP	0	0.004	0.009	18.030	0.010	0.010	0.000	0.000	0.000	0.000
278	A	318	THR	0	-0.066	-0.052	14.606	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	319	GLN	0	0.001	0.019	14.771	0.025	0.025	0.000	0.000	0.000	0.000
280	A	320	SER	0	0.006	-0.027	10.850	-0.043	-0.043	0.000	0.000	0.000	0.000
281	A	321	ASP	-1	-0.866	-0.916	10.498	0.104	0.104	0.000	0.000	0.000	0.000
282	A	322	LEU	0	-0.004	-0.009	10.826	0.008	0.008	0.000	0.000	0.000	0.000
283	A	323	LEU	0	-0.019	0.001	5.668	-0.055	-0.055	0.000	0.000	0.000	0.000
284	A	324	HIS	0	0.022	-0.002	2.790	-4.057	-1.652	1.988	-1.222	-3.171	-0.015
285	A	325	ARG	1	0.726	0.848	4.976	0.294	0.308	-0.001	-0.003	-0.010	0.000
286	A	326	LEU	0	-0.052	-0.020	6.010	0.094	0.094	0.000	0.000	0.000	0.000
287	A	327	LEU	0	-0.027	-0.031	9.439	0.124	0.124	0.000	0.000	0.000	0.000
288	A	328	THR	0	-0.019	0.004	12.642	-0.026	-0.026	0.000	0.000	0.000	0.000
289	A	329	SER	0	0.061	-0.001	15.921	0.003	0.003	0.000	0.000	0.000	0.000
290	A	330	PRO	0	-0.063	-0.019	17.517	0.015	0.015	0.000	0.000	0.000	0.000
291	A	331	VAL	0	0.026	0.017	19.613	0.013	0.013	0.000	0.000	0.000	0.000
292	A	332	LEU	0	-0.009	-0.007	23.321	0.005	0.005	0.000	0.000	0.000	0.000
293	A	333	TYR	0	-0.032	-0.036	26.128	0.003	0.003	0.000	0.000	0.000	0.000
294	A	334	ASN	0	-0.056	-0.039	28.110	0.007	0.007	0.000	0.000	0.000	0.000
295	A	335	GLY	0	0.022	0.014	30.105	0.004	0.004	0.000	0.000	0.000	0.000
296	A	336	ASN	0	-0.038	-0.012	25.180	0.010	0.010	0.000	0.000	0.000	0.000
297	A	337	LEU	0	0.053	0.036	19.586	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	338	VAL	0	-0.041	-0.023	21.176	0.008	0.008	0.000	0.000	0.000	0.000
299	A	339	VAL	0	0.041	0.032	15.695	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	340	GLY	0	0.057	0.019	17.543	0.030	0.030	0.000	0.000	0.000	0.000
301	A	341	ASP	-1	-0.739	-0.859	12.545	-0.356	-0.356	0.000	0.000	0.000	0.000
302	A	342	SER	0	0.015	0.009	10.451	0.043	0.043	0.000	0.000	0.000	0.000
303	A	343	GLU	-1	-0.782	-0.890	12.732	-0.228	-0.228	0.000	0.000	0.000	0.000
304	A	344	GLY	0	0.014	0.024	14.320	0.048	0.048	0.000	0.000	0.000	0.000
305	A	345	TYR	0	-0.105	-0.061	15.383	0.055	0.055	0.000	0.000	0.000	0.000
306	A	346	LEU	0	0.001	0.008	18.072	-0.027	-0.027	0.000	0.000	0.000	0.000
307	A	347	HIS	0	-0.040	-0.042	15.004	0.058	0.058	0.000	0.000	0.000	0.000
308	A	348	TRP	0	0.001	-0.012	19.262	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	349	ILE	0	0.029	0.004	17.005	0.015	0.015	0.000	0.000	0.000	0.000
310	A	350	ASN	0	-0.017	-0.005	21.622	0.003	0.003	0.000	0.000	0.000	0.000
311	A	351	VAL	0	0.041	0.006	23.623	0.002	0.002	0.000	0.000	0.000	0.000
312	A	352	GLU	-1	-0.840	-0.873	25.102	-0.034	-0.034	0.000	0.000	0.000	0.000
313	A	353	ASP	-1	-0.837	-0.912	24.125	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	354	GLY	0	0.041	0.030	20.100	0.009	0.009	0.000	0.000	0.000	0.000
315	A	355	ARG	1	0.804	0.883	19.400	0.007	0.007	0.000	0.000	0.000	0.000
316	A	356	PHE	0	0.016	-0.006	15.321	-0.018	-0.018	0.000	0.000	0.000	0.000
317	A	357	VAL	0	-0.049	-0.027	21.384	0.014	0.014	0.000	0.000	0.000	0.000
318	A	358	ALA	0	-0.019	-0.005	23.372	0.007	0.007	0.000	0.000	0.000	0.000
319	A	359	GLN	0	-0.005	-0.008	17.907	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	360	GLN	0	0.063	0.039	21.378	0.015	0.015	0.000	0.000	0.000	0.000
321	A	361	LYS	1	0.795	0.903	17.085	0.191	0.191	0.000	0.000	0.000	0.000
322	A	362	VAL	0	-0.057	-0.022	21.371	0.014	0.014	0.000	0.000	0.000	0.000
323	A	363	ASP	-1	-0.718	-0.819	20.824	-0.199	-0.199	0.000	0.000	0.000	0.000
324	A	364	SER	0	-0.004	-0.019	19.352	0.001	0.001	0.000	0.000	0.000	0.000
325	A	365	SER	0	-0.086	-0.033	18.602	-0.019	-0.019	0.000	0.000	0.000	0.000
326	A	366	GLY	0	0.023	0.017	16.473	-0.043	-0.043	0.000	0.000	0.000	0.000
327	A	367	PHE	0	-0.018	-0.028	16.422	0.015	0.015	0.000	0.000	0.000	0.000
328	A	368	GLN	0	0.016	-0.018	14.661	-0.050	-0.050	0.000	0.000	0.000	0.000
329	A	369	THR	0	-0.019	0.007	16.291	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	370	GLU	-1	-0.829	-0.888	19.372	-0.207	-0.207	0.000	0.000	0.000	0.000
331	A	371	PRO	0	-0.030	-0.021	20.137	0.015	0.015	0.000	0.000	0.000	0.000
332	A	372	VAL	0	0.015	0.009	23.192	0.002	0.002	0.000	0.000	0.000	0.000
333	A	373	ALA	0	-0.016	-0.019	26.661	0.007	0.007	0.000	0.000	0.000	0.000
334	A	374	ALA	0	0.030	0.017	29.059	0.002	0.002	0.000	0.000	0.000	0.000
335	A	375	ASP	-1	-0.870	-0.937	32.785	-0.083	-0.083	0.000	0.000	0.000	0.000
336	A	376	GLY	0	-0.039	-0.014	35.101	0.003	0.003	0.000	0.000	0.000	0.000
337	A	377	LYS	1	0.775	0.887	32.744	0.081	0.081	0.000	0.000	0.000	0.000
338	A	378	LEU	0	0.013	0.005	25.128	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	379	LEU	0	-0.009	0.001	27.738	0.005	0.005	0.000	0.000	0.000	0.000
340	A	380	ILE	0	0.015	0.014	20.088	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	381	GLN	0	-0.035	-0.029	23.228	0.015	0.015	0.000	0.000	0.000	0.000
342	A	382	ALA	0	-0.012	0.011	20.756	-0.022	-0.022	0.000	0.000	0.000	0.000
343	A	383	LYS	1	0.859	0.918	14.246	0.452	0.452	0.000	0.000	0.000	0.000
344	A	384	ASP	-1	-0.809	-0.884	20.376	-0.182	-0.182	0.000	0.000	0.000	0.000
345	A	385	GLY	0	0.039	0.024	23.452	0.014	0.014	0.000	0.000	0.000	0.000
346	A	386	THR	0	-0.103	-0.077	25.350	0.019	0.019	0.000	0.000	0.000	0.000
347	A	387	VAL	0	-0.002	0.008	25.498	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	388	TYR	0	-0.030	-0.063	24.615	0.017	0.017	0.000	0.000	0.000	0.000
349	A	389	SER	0	0.032	0.026	27.888	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	390	ILE	0	-0.052	-0.025	25.704	0.006	0.006	0.000	0.000	0.000	0.000
351	A	391	THR	0	-0.008	0.001	29.125	0.005	0.005	0.000	0.000	0.000	0.000
352	A	392	ARG	1	0.915	0.967	29.552	0.055	0.055	0.000	0.000	0.000	0.000

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