FMO DATABASE

FMODB ID: NNJ8Q

Calculation Name: 3CRM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CRM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HUL9

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2933851.517288
FMO2-HF: Nuclear repulsion	2842004.975568
FMO2-HF: Total energy	-91846.541721
FMO2-MP2: Total energy	-92114.539855

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:SER)

Summations of interaction energy for fragment #1(A:3: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.
0.466	2.044	-0.02	-0.66	-0.898	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.013

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	PRO	0	0.040	0.033	3.800	-0.799	0.779	-0.020	-0.660	-0.898	0.003
4	A	6	PRO	0	0.035	0.017	5.971	0.553	0.553	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.024	0.008	8.371	0.074	0.074	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.012	0.004	11.921	0.058	0.058	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.003	-0.001	15.058	0.017	0.017	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.022	0.008	18.111	0.019	0.019	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.019	0.014	20.266	0.018	0.018	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.055	0.010	24.101	0.007	0.007	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.056	-0.018	27.552	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.040	0.007	31.124	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.035	-0.036	33.390	0.005	0.005	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.009	0.007	30.210	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.053	0.055	31.129	0.001	0.001	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.898	0.962	26.158	0.140	0.140	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.025	-0.001	26.225	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.838	-0.912	27.438	-0.118	-0.118	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.012	-0.005	23.200	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.001	-0.010	22.703	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	23	MET	0	-0.013	0.006	23.021	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.033	0.026	24.773	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.027	-0.033	18.503	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.039	-0.022	20.134	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.834	-0.873	21.557	-0.157	-0.157	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.070	-0.022	20.542	0.011	0.011	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.033	-0.024	14.649	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.048	0.041	14.763	0.010	0.010	0.000	0.000	0.000	0.000
29	A	31	CYS	0	-0.023	-0.003	15.734	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.778	-0.864	17.417	-0.302	-0.302	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.011	0.013	18.754	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.017	-0.006	17.918	0.010	0.010	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.018	0.021	21.843	0.002	0.002	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.014	-0.011	21.677	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.851	-0.964	25.002	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.006	-0.005	28.770	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.035	-0.009	31.122	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.020	0.007	30.035	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.013	0.008	29.362	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.077	-0.050	31.886	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.934	0.989	34.332	0.106	0.106	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.007	-0.006	37.401	0.004	0.004	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.057	-0.009	38.125	0.005	0.005	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.840	-0.906	37.402	-0.099	-0.099	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.012	-0.013	38.099	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.015	-0.011	40.186	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.087	-0.065	35.443	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.119	-0.062	35.211	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.763	0.875	33.058	0.100	0.100	0.000	0.000	0.000	0.000
50	A	52	PRO	0	-0.039	-0.019	30.069	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.017	-0.021	33.308	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	ARG	1	1.042	1.015	34.203	0.082	0.082	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.827	-0.896	34.680	-0.095	-0.095	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.033	-0.016	30.010	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.002	-0.017	29.638	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.037	-0.006	29.776	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.880	0.943	29.729	0.117	0.117	0.000	0.000	0.000	0.000
58	A	60	TYR	0	-0.066	-0.058	25.349	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.020	0.018	25.271	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	HIS	0	-0.036	-0.026	24.635	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.777	0.858	21.400	0.279	0.279	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.008	-0.013	22.928	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.013	0.018	26.662	0.007	0.007	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.824	-0.901	29.843	-0.117	-0.117	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.056	-0.033	27.866	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.875	0.931	29.026	0.133	0.133	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.779	-0.867	34.563	-0.075	-0.075	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.021	0.003	38.160	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.026	0.038	40.004	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.883	-0.919	36.003	-0.097	-0.097	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.012	-0.005	35.286	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.044	-0.056	26.640	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.057	-0.051	29.934	0.001	0.001	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.010	-0.014	26.289	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.009	0.004	25.191	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.734	-0.840	25.018	-0.127	-0.127	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.026	0.023	21.627	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.865	0.923	17.865	0.151	0.151	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.010	-0.005	20.427	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.788	-0.881	20.966	-0.220	-0.220	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.014	-0.016	19.666	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.015	-0.014	15.173	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.005	0.017	16.144	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.034	-0.019	17.735	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.003	-0.001	13.870	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.048	0.053	12.802	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.953	0.972	13.640	0.248	0.248	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.015	-0.008	15.120	0.016	0.016	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.051	0.002	8.859	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.042	-0.007	11.167	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.865	0.933	12.759	0.406	0.406	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.017	0.013	11.526	0.080	0.080	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.823	0.909	12.613	0.382	0.382	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.010	-0.011	11.433	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.018	-0.005	12.340	0.121	0.121	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.015	0.012	14.948	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.016	0.002	16.640	0.038	0.038	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.029	0.035	19.719	0.018	0.018	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.005	-0.007	23.026	0.009	0.009	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.054	0.014	25.803	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.002	0.016	27.313	0.013	0.013	0.000	0.000	0.000	0.000
102	A	104	MET	0	-0.002	-0.009	25.122	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.017	0.013	24.646	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	TYR	0	0.016	0.006	24.191	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	TYR	0	0.013	-0.015	19.633	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.822	0.906	20.018	0.055	0.055	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.007	0.008	20.879	0.004	0.004	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.029	-0.008	17.049	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.034	-0.011	15.393	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.844	-0.901	16.724	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.006	0.013	19.038	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	199	LEU	0	0.009	-0.016	12.178	0.007	0.007	0.000	0.000	0.000	0.000
113	A	200	PRO	0	-0.011	0.013	8.598	0.077	0.077	0.000	0.000	0.000	0.000
114	A	201	TYR	0	-0.034	-0.049	7.769	-0.470	-0.470	0.000	0.000	0.000	0.000
115	A	202	THR	0	-0.006	0.005	5.141	0.623	0.623	0.000	0.000	0.000	0.000
116	A	203	VAL	0	-0.024	-0.029	7.671	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	204	ALA	0	0.015	0.032	11.442	0.104	0.104	0.000	0.000	0.000	0.000
118	A	205	GLN	0	0.003	-0.005	13.995	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	206	LEU	0	0.001	-0.004	17.280	0.032	0.032	0.000	0.000	0.000	0.000
120	A	207	ALA	0	-0.006	-0.001	20.504	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	208	ILE	0	-0.013	0.000	24.075	0.006	0.006	0.000	0.000	0.000	0.000
122	A	209	ALA	0	-0.015	-0.033	27.170	0.001	0.001	0.000	0.000	0.000	0.000
123	A	210	PRO	0	-0.019	0.007	30.861	0.001	0.001	0.000	0.000	0.000	0.000
124	A	211	GLU	-1	-0.901	-0.928	33.425	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	212	GLN	0	-0.002	0.004	34.694	0.003	0.003	0.000	0.000	0.000	0.000
126	A	213	ARG	1	0.939	0.951	35.369	0.049	0.049	0.000	0.000	0.000	0.000
127	A	214	GLN	0	0.017	0.002	37.971	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	215	VAL	0	0.065	0.035	38.385	0.000	0.000	0.000	0.000	0.000	0.000
129	A	216	LEU	0	0.017	0.018	34.550	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	217	HIS	0	-0.021	-0.032	38.177	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	218	ALA	0	0.023	0.028	41.245	0.000	0.000	0.000	0.000	0.000	0.000
132	A	219	ARG	1	0.977	0.988	37.091	0.072	0.072	0.000	0.000	0.000	0.000
133	A	220	ILE	0	-0.025	-0.019	37.176	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	221	ALA	0	-0.012	-0.010	40.832	0.000	0.000	0.000	0.000	0.000	0.000
135	A	222	GLN	0	0.033	0.021	42.720	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	223	ARG	1	0.920	0.953	35.591	0.080	0.080	0.000	0.000	0.000	0.000
137	A	224	PHE	0	0.030	0.013	42.281	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	225	ARG	1	0.971	0.971	43.945	0.043	0.043	0.000	0.000	0.000	0.000
139	A	226	GLN	0	0.022	0.027	44.039	0.000	0.000	0.000	0.000	0.000	0.000
140	A	227	MET	0	-0.027	0.007	39.246	0.001	0.001	0.000	0.000	0.000	0.000
141	A	228	LEU	0	-0.034	-0.029	44.514	0.000	0.000	0.000	0.000	0.000	0.000
142	A	229	GLU	-1	-0.962	-0.969	48.071	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	230	GLN	0	-0.072	-0.043	44.297	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	231	GLY	0	0.053	0.038	46.293	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	232	PHE	0	-0.048	-0.019	43.392	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	233	ILE	0	0.021	-0.005	46.084	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	234	ALA	0	0.085	0.050	49.302	0.000	0.000	0.000	0.000	0.000	0.000
148	A	235	GLU	-1	-0.755	-0.831	41.916	-0.075	-0.075	0.000	0.000	0.000	0.000
149	A	236	VAL	0	-0.031	-0.036	45.131	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	237	GLU	-1	-0.921	-0.956	47.119	-0.044	-0.044	0.000	0.000	0.000	0.000
151	A	238	ALA	0	-0.012	-0.001	47.118	0.001	0.001	0.000	0.000	0.000	0.000
152	A	239	LEU	0	-0.076	-0.045	43.059	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	240	HIS	0	-0.039	-0.051	47.099	0.000	0.000	0.000	0.000	0.000	0.000
154	A	241	ALA	0	0.010	0.016	50.264	0.002	0.002	0.000	0.000	0.000	0.000
155	A	242	ARG	1	0.697	0.798	42.812	0.066	0.066	0.000	0.000	0.000	0.000
156	A	243	SER	0	0.042	0.016	49.964	0.001	0.001	0.000	0.000	0.000	0.000
157	A	244	ASP	-1	-0.884	-0.907	45.719	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	245	LEU	0	-0.035	-0.007	43.513	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	246	HIS	0	0.061	0.026	45.795	0.004	0.004	0.000	0.000	0.000	0.000
160	A	247	ALA	0	0.035	0.005	46.048	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	248	GLY	0	-0.017	-0.008	45.358	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	249	LEU	0	0.011	0.017	41.823	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	250	PRO	0	-0.040	-0.038	37.081	0.000	0.000	0.000	0.000	0.000	0.000
164	A	251	SER	0	0.040	0.007	37.982	0.000	0.000	0.000	0.000	0.000	0.000
165	A	252	ILE	0	0.004	0.017	39.008	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	253	ARG	1	0.866	0.928	38.302	0.064	0.064	0.000	0.000	0.000	0.000
167	A	254	ALA	0	-0.035	0.005	37.453	0.000	0.000	0.000	0.000	0.000	0.000
168	A	255	VAL	0	-0.040	-0.048	37.348	0.004	0.004	0.000	0.000	0.000	0.000
169	A	256	GLY	0	0.019	0.012	39.842	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	257	TYR	0	0.017	-0.022	39.848	0.002	0.002	0.000	0.000	0.000	0.000
171	A	258	ARG	1	0.880	0.947	44.010	0.047	0.047	0.000	0.000	0.000	0.000
172	A	259	GLN	0	-0.014	-0.013	45.062	0.000	0.000	0.000	0.000	0.000	0.000
173	A	260	VAL	0	0.042	0.017	46.809	0.003	0.003	0.000	0.000	0.000	0.000
174	A	261	TRP	0	0.045	0.031	46.796	0.000	0.000	0.000	0.000	0.000	0.000
175	A	262	ASP	-1	-0.830	-0.918	49.660	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	263	TYR	0	-0.046	-0.025	51.782	0.002	0.002	0.000	0.000	0.000	0.000
177	A	264	LEU	0	0.043	0.023	50.779	0.001	0.001	0.000	0.000	0.000	0.000
178	A	265	ASP	-1	-0.854	-0.899	53.341	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	266	GLY	0	-0.016	-0.006	55.858	0.002	0.002	0.000	0.000	0.000	0.000
180	A	267	LYS	1	0.756	0.879	52.769	0.039	0.039	0.000	0.000	0.000	0.000
181	A	268	LEU	0	-0.060	-0.029	51.846	0.000	0.000	0.000	0.000	0.000	0.000
182	A	269	SER	0	0.029	-0.005	56.024	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	270	TYR	0	0.096	0.023	52.593	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	271	ALA	0	0.011	0.007	53.598	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	272	GLU	-1	-0.747	-0.834	53.287	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	273	MET	0	-0.004	0.022	49.785	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	274	THR	0	-0.009	-0.021	49.217	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	275	GLU	-1	-0.992	-0.994	48.344	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	276	ARG	1	0.897	0.924	47.992	0.032	0.032	0.000	0.000	0.000	0.000
190	A	277	GLY	0	0.053	0.041	45.207	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	278	ILE	0	-0.023	0.007	43.604	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	279	ILE	0	-0.035	-0.021	43.237	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	280	ALA	0	0.011	0.006	42.350	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	281	THR	0	0.011	-0.017	38.500	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	282	ARG	1	0.931	0.964	38.413	0.041	0.041	0.000	0.000	0.000	0.000
196	A	283	GLN	0	-0.009	-0.009	38.784	0.001	0.001	0.000	0.000	0.000	0.000
197	A	284	LEU	0	0.000	0.013	33.468	0.001	0.001	0.000	0.000	0.000	0.000
198	A	285	ALA	0	0.060	0.033	34.246	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	286	LYS	1	0.877	0.943	34.126	0.039	0.039	0.000	0.000	0.000	0.000
200	A	287	ARG	1	0.980	0.995	33.891	0.062	0.062	0.000	0.000	0.000	0.000
201	A	288	GLN	0	0.021	0.000	30.381	0.004	0.004	0.000	0.000	0.000	0.000
202	A	289	PHE	0	0.042	0.004	29.678	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	290	THR	0	-0.077	-0.040	30.542	0.004	0.004	0.000	0.000	0.000	0.000
204	A	291	TRP	0	0.013	0.002	26.020	0.002	0.002	0.000	0.000	0.000	0.000
205	A	292	LEU	0	0.021	0.002	24.935	0.000	0.000	0.000	0.000	0.000	0.000
206	A	293	ARG	1	0.931	0.978	26.141	0.034	0.034	0.000	0.000	0.000	0.000
207	A	294	SER	0	-0.041	-0.012	26.880	0.007	0.007	0.000	0.000	0.000	0.000
208	A	295	TRP	0	-0.068	-0.038	19.396	0.014	0.014	0.000	0.000	0.000	0.000
209	A	296	SER	0	0.025	0.021	19.018	0.005	0.005	0.000	0.000	0.000	0.000
210	A	297	HIS	0	0.004	-0.017	15.726	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	298	LEU	0	0.029	0.022	17.842	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	299	HIS	0	-0.005	0.011	19.520	0.020	0.020	0.000	0.000	0.000	0.000
213	A	300	TRP	0	0.000	-0.021	21.295	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	301	MET	0	-0.052	-0.012	23.179	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	302	ASP	-1	-0.725	-0.886	26.391	-0.067	-0.067	0.000	0.000	0.000	0.000
216	A	303	SER	0	-0.067	-0.066	30.141	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	304	LEU	0	-0.066	-0.032	31.568	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	305	ALA	0	0.019	0.035	30.051	0.004	0.004	0.000	0.000	0.000	0.000
219	A	306	GLY	0	0.005	0.000	31.151	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	307	ASP	-1	-0.933	-0.970	28.278	-0.079	-0.079	0.000	0.000	0.000	0.000
221	A	308	ASN	0	0.018	-0.023	25.414	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	309	LEU	0	0.023	0.028	21.649	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	310	PRO	0	0.041	0.011	21.782	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	311	ARG	1	0.910	0.957	21.547	0.083	0.083	0.000	0.000	0.000	0.000
225	A	312	ALA	0	0.024	0.005	19.634	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	313	LEU	0	0.012	0.002	17.235	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	314	ARG	1	0.935	0.971	16.394	0.057	0.057	0.000	0.000	0.000	0.000
228	A	315	TYR	0	0.000	-0.005	16.811	0.011	0.011	0.000	0.000	0.000	0.000
229	A	316	LEU	0	0.050	0.025	12.528	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	317	LYS	1	0.997	0.997	11.889	0.090	0.090	0.000	0.000	0.000	0.000
231	A	318	THR	0	-0.074	-0.027	12.896	0.033	0.033	0.000	0.000	0.000	0.000
232	A	319	VAL	0	-0.066	-0.031	10.438	0.041	0.041	0.000	0.000	0.000	0.000
233	A	320	SER	0	-0.033	-0.008	8.539	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	321	ILE	0	-0.023	-0.008	7.384	-0.172	-0.172	0.000	0.000	0.000	0.000
235	A	322	LEU	0	-0.052	-0.019	7.712	0.123	0.123	0.000	0.000	0.000	0.000
236	A	323	ALA	0	0.029	0.013	9.213	-0.096	-0.096	0.000	0.000	0.000	0.000

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