FMO DATABASE

FMODB ID: 98132

Calculation Name: 1P74-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P74

Chain ID: A

ChEMBL ID:

UniProt ID: P43876

Base Structure: X-ray

Registration Date: 2023-09-24

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	272
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3605951.926841
FMO2-HF: Nuclear repulsion	3501271.272528
FMO2-HF: Total energy	-104680.654312
FMO2-MP2: Total energy	-104985.143615

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:1:MET)

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

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.
-13.197	-7.051	9.564	-4.908	-10.8	-0.03

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.002

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	3	LEU	0	0.023	0.015	3.856	-0.393	1.274	-0.006	-0.750	-0.911	0.005
4	A	4	TYR	0	0.024	0.019	5.317	0.908	1.011	-0.001	-0.004	-0.097	0.000
5	A	5	ALA	0	-0.001	-0.006	8.257	-0.146	-0.146	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.069	-0.018	11.089	0.177	0.177	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.086	0.032	14.422	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.004	-0.004	17.607	0.059	0.059	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.058	-0.015	21.103	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.079	0.031	23.627	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.007	0.008	17.524	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.019	0.011	18.819	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.025	-0.022	19.942	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.015	-0.007	16.958	0.043	0.043	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.919	0.946	16.941	0.191	0.191	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.018	0.016	14.868	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.050	0.022	10.886	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.018	0.009	11.017	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.012	-0.008	12.935	0.074	0.074	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.032	0.008	10.423	0.098	0.098	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.004	-0.012	6.387	-0.199	-0.199	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.871	0.935	8.258	0.200	0.200	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.028	-0.004	11.031	0.132	0.132	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.051	0.025	6.071	0.110	0.110	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.019	-0.001	8.115	0.333	0.333	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.048	-0.025	8.845	0.153	0.153	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.013	-0.013	10.772	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.016	-0.007	8.652	0.075	0.075	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.022	0.000	7.130	0.389	0.389	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.011	0.003	2.465	-2.158	-2.128	3.024	-0.727	-2.327	0.003
31	A	31	MET	0	-0.017	0.005	2.612	-2.623	-0.340	2.146	-1.654	-2.774	-0.018
32	A	32	GLU	-1	-0.931	-0.959	2.226	-10.921	-8.925	4.382	-1.814	-4.564	-0.020
33	A	33	TYR	0	-0.020	-0.033	3.546	0.447	0.514	0.019	0.041	-0.127	0.000
34	A	34	ILE	0	0.055	0.027	7.333	0.343	0.343	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.030	-0.030	9.698	0.149	0.149	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.857	0.936	11.459	1.389	1.389	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.033	-0.024	15.482	0.057	0.057	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.003	0.013	19.280	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.816	-0.927	20.800	-0.353	-0.353	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.010	-0.016	23.867	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.908	-0.946	26.989	-0.283	-0.283	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.019	-0.010	24.494	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.022	-0.005	19.022	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.748	-0.849	20.977	-0.463	-0.463	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.037	0.008	21.574	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.001	0.007	18.299	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.022	-0.006	16.414	-0.113	-0.113	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.028	0.010	16.427	-0.099	-0.099	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.027	0.016	16.806	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.021	-0.018	9.956	-0.117	-0.117	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.010	-0.017	11.883	-0.229	-0.229	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.939	-0.961	12.848	-0.877	-0.877	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.904	-0.947	10.144	-1.595	-1.595	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.022	0.003	8.267	-0.278	-0.278	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.047	-0.002	8.458	-0.161	-0.161	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.875	0.933	8.174	1.434	1.434	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.009	-0.004	10.219	0.355	0.355	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.035	-0.002	11.183	-0.205	-0.205	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.026	-0.010	13.494	0.097	0.097	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.018	0.001	16.354	-0.054	-0.054	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.038	-0.039	19.460	0.063	0.063	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.018	0.020	22.161	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.012	-0.009	24.143	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.028	0.004	21.809	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.826	0.900	23.784	0.292	0.292	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.923	-0.957	24.809	-0.251	-0.251	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.773	0.833	25.749	0.358	0.358	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.026	0.008	21.092	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.003	-0.007	23.079	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.044	-0.029	24.994	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.019	0.003	22.316	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.050	-0.015	22.606	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.833	-0.903	22.206	-0.403	-0.403	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.889	-0.933	22.830	-0.232	-0.232	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.021	-0.010	23.720	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.027	-0.018	24.684	0.032	0.032	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.041	0.009	26.547	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.863	0.899	24.285	0.200	0.200	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.021	0.019	25.260	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.902	0.967	27.365	0.212	0.212	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.011	-0.013	30.707	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.017	0.000	28.729	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.874	-0.917	30.590	-0.186	-0.186	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.038	0.013	26.878	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.047	-0.008	22.104	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.012	0.012	21.242	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.034	-0.008	16.426	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.065	0.031	16.677	0.058	0.058	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.877	0.940	14.002	0.328	0.328	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.892	0.963	11.000	1.562	1.562	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.034	-0.033	13.892	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.851	-0.933	12.681	-0.700	-0.700	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.877	-0.939	15.531	-0.359	-0.359	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.001	0.003	16.855	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.811	0.925	17.883	0.256	0.256	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.011	0.004	17.742	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.030	-0.024	18.748	0.075	0.075	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.007	-0.008	19.313	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.738	-0.829	21.197	-0.203	-0.203	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.038	-0.035	22.246	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.040	0.006	19.804	0.032	0.032	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.768	-0.878	22.929	-0.231	-0.231	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.050	0.025	24.711	0.020	0.020	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.006	0.001	23.071	0.014	0.014	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.022	0.021	24.272	0.019	0.019	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.000	-0.005	24.843	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.006	0.008	28.413	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.022	0.004	24.146	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.765	-0.845	26.494	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.015	0.005	27.952	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.015	-0.012	29.605	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.822	0.904	26.362	0.053	0.053	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.049	-0.025	29.797	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.013	0.008	32.876	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.011	0.010	34.882	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.002	0.006	32.643	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.880	0.925	36.328	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.026	0.012	38.570	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.023	-0.022	40.363	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.024	-0.001	38.285	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.004	0.014	42.765	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.011	-0.012	37.988	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.005	0.017	41.422	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.020	-0.016	36.194	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.022	0.011	39.442	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.031	0.007	38.517	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.023	-0.004	36.790	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.048	0.008	36.020	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.006	-0.001	34.895	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.020	0.009	30.618	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.030	0.000	30.008	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.869	0.940	31.789	0.209	0.209	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.020	0.014	29.158	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.012	-0.020	29.210	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.017	0.008	31.173	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.038	0.027	30.899	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.015	-0.009	29.172	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.019	0.016	31.995	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.013	0.005	34.880	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.014	-0.017	32.075	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.039	-0.002	33.967	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.037	-0.025	35.903	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.047	-0.022	36.988	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.001	0.011	39.912	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.013	-0.017	37.754	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.026	0.022	42.024	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.024	-0.019	39.026	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.054	0.034	42.255	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.009	-0.023	40.434	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.959	0.975	43.824	0.085	0.085	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.009	-0.002	43.550	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.037	0.022	45.967	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.049	0.031	46.185	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.907	0.910	40.411	0.130	0.130	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.023	0.010	40.866	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.894	0.944	42.548	0.088	0.088	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.789	-0.871	42.068	-0.124	-0.124	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.022	-0.009	36.876	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.010	-0.007	40.302	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.901	-0.944	42.863	-0.087	-0.087	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.752	0.869	34.153	0.168	0.168	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.010	-0.037	33.857	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.002	-0.001	39.453	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.049	-0.028	40.580	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.045	-0.022	37.135	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.021	0.011	39.495	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.019	-0.004	41.779	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.020	0.017	39.342	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.020	0.022	43.289	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.016	-0.010	43.868	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.021	-0.005	45.538	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.039	-0.053	46.838	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.055	-0.025	43.709	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.819	-0.872	48.350	-0.066	-0.066	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.039	-0.031	50.986	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.037	-0.019	46.719	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.011	0.011	48.746	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.026	0.023	50.703	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.058	-0.029	48.138	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.030	0.010	47.526	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.012	-0.020	43.957	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.825	-0.908	42.166	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.047	-0.025	35.835	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.010	0.014	39.867	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.001	-0.008	34.314	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.055	-0.020	35.076	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.000	-0.024	33.972	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.031	-0.018	34.595	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.028	-0.009	32.226	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.015	-0.009	33.319	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.043	0.014	33.839	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.003	0.022	36.267	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.002	-0.002	39.465	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.011	-0.003	41.205	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.016	-0.024	37.590	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.029	-0.014	36.951	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.004	0.001	39.639	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.002	0.009	42.428	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.027	-0.017	42.890	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.863	-0.939	45.666	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.056	0.014	48.171	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.890	-0.948	49.331	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.050	-0.024	46.140	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.019	-0.013	43.186	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.871	0.924	46.408	0.039	0.039	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.012	0.019	48.202	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.018	-0.006	44.491	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.023	-0.015	43.648	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.008	0.005	38.519	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.007	0.010	38.588	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.012	-0.037	28.601	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.786	-0.864	33.295	-0.120	-0.120	0.000	0.000	0.000	0.000
213	A	213	MET	0	0.007	0.004	29.863	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.030	0.007	28.289	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.019	0.001	23.229	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.025	0.009	29.461	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.920	0.952	25.221	0.183	0.183	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.045	0.019	28.474	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.044	-0.010	30.226	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.779	-0.872	32.622	-0.059	-0.059	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.038	-0.047	32.481	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.041	0.001	35.159	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.036	0.029	37.014	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.029	0.018	34.603	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.024	0.014	38.040	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.009	0.017	40.396	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	CYS	0	-0.009	-0.008	40.585	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.828	0.893	36.846	0.051	0.051	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.040	-0.030	43.072	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.018	0.011	45.832	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.003	-0.006	46.705	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.071	-0.017	43.817	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.007	-0.020	41.302	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.069	-0.032	39.212	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.001	-0.009	36.525	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.017	-0.014	31.005	0.008	0.008	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.873	-0.937	28.293	-0.096	-0.096	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.091	0.049	28.499	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.049	-0.043	20.327	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.038	0.004	23.369	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	241	MET	0	0.017	0.022	23.542	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.044	-0.015	20.455	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.000	-0.005	18.052	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.015	0.020	18.988	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	GLN	0	0.011	-0.007	20.462	0.016	0.016	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.018	0.008	15.779	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.038	0.010	15.925	-0.034	-0.034	0.000	0.000	0.000	0.000
248	A	248	HIS	0	0.011	-0.014	17.162	0.007	0.007	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.047	-0.031	15.881	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.027	0.008	9.195	-0.066	-0.066	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.023	0.005	13.865	0.019	0.019	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.027	0.002	15.996	0.013	0.013	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.066	-0.052	11.259	-0.071	-0.071	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.781	0.872	6.408	0.125	0.125	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.014	0.014	12.540	0.095	0.095	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.014	-0.012	13.892	0.037	0.037	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.021	-0.002	15.817	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.012	0.008	14.122	0.041	0.041	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.821	-0.874	16.521	0.072	0.072	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.007	-0.018	18.857	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.015	0.016	20.050	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.023	-0.039	20.135	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.012	-0.006	16.026	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	TYR	0	0.011	0.011	18.781	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.809	-0.918	21.694	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.031	-0.004	16.814	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.030	-0.018	17.415	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.861	0.915	20.656	0.018	0.018	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.894	0.958	23.612	-0.070	-0.070	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.030	-0.015	21.355	0.009	0.009	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.037	0.009	22.414	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.019	-0.001	23.960	-0.005	-0.005	0.000	0.000	0.000	0.000

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