FMO DATABASE

FMODB ID: 43V4N

Calculation Name: 1SR8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SR8

Chain ID: A

ChEMBL ID:

UniProt ID: O29535

Base Structure: X-ray

Registration Date: 2023-06-20

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3798701.047518
FMO2-HF: Nuclear repulsion	3691088.32717
FMO2-HF: Total energy	-107612.720348
FMO2-MP2: Total energy	-107933.423504

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.
-7.765	-11.014	20.396	-6.822	-10.325	0.027

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 : 0.062 / q_NPA : 0.053

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	ILE	0	0.016	0.003	2.315	-0.051	2.224	2.967	-1.748	-3.494	0.002
4	A	4	ASP	-1	-0.759	-0.844	5.551	-0.719	-0.719	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.016	-0.004	9.385	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.011	0.010	11.127	0.099	0.099	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.818	-0.908	12.646	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.025	-0.016	8.367	0.157	0.157	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.022	0.028	7.481	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.891	0.910	2.212	-13.405	-19.623	17.427	-4.913	-6.296	0.026
11	A	11	TYR	0	-0.007	-0.031	5.053	-0.178	-0.178	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.003	0.008	4.971	0.533	0.683	-0.001	-0.004	-0.145	0.000
13	A	13	GLU	-1	-0.794	-0.891	3.814	4.632	5.118	0.004	-0.149	-0.341	-0.001
14	A	14	LYS	1	0.897	0.954	6.559	-1.408	-1.408	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.046	-0.039	9.424	-0.160	-0.160	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.006	0.010	4.680	-0.314	-0.256	-0.001	-0.008	-0.049	0.000
17	A	17	LYS	1	0.872	0.934	8.836	-0.399	-0.399	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.693	-0.814	11.133	-0.341	-0.341	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.846	0.909	9.593	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.783	-0.878	11.624	-0.654	-0.654	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.011	0.002	9.198	-0.066	-0.066	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.847	-0.919	6.366	-3.302	-3.302	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.952	0.983	9.187	0.622	0.622	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.800	0.883	12.720	0.412	0.412	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.023	0.027	9.081	0.041	0.041	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.901	0.938	8.466	2.233	2.233	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.028	-0.021	11.755	0.090	0.090	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.011	0.000	14.251	0.088	0.088	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.004	-0.024	15.584	0.084	0.084	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.027	-0.003	14.747	0.102	0.102	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.009	0.013	13.212	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.018	-0.004	8.898	0.027	0.027	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.032	-0.043	12.498	0.096	0.096	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.782	-0.875	13.753	0.651	0.651	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.817	-0.895	14.899	0.231	0.231	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.046	0.029	16.246	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.082	-0.065	12.238	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.017	0.020	16.690	0.028	0.028	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.920	0.960	17.627	0.125	0.125	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.778	0.868	13.893	0.406	0.406	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.028	0.013	20.457	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.032	0.001	22.764	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.051	-0.033	24.477	0.030	0.030	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.054	0.031	26.955	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.014	0.001	28.880	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.067	0.028	24.509	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.013	-0.009	27.468	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.003	-0.005	30.376	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.027	-0.030	28.679	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.011	0.008	29.011	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.035	0.011	30.720	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.002	-0.008	33.554	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.007	-0.001	30.176	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.026	0.011	33.429	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.018	-0.004	34.831	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.015	0.005	36.295	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.024	0.013	34.499	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.048	-0.019	36.630	0.009	0.009	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.021	-0.005	39.104	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.787	0.884	36.994	0.182	0.182	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.850	-0.903	35.916	-0.186	-0.186	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.837	0.909	35.178	0.166	0.166	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.002	-0.011	33.397	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.747	-0.850	32.982	-0.163	-0.163	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.780	0.877	25.872	0.259	0.259	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.010	0.023	28.987	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.835	0.895	21.689	0.397	0.397	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.001	0.015	24.936	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.016	-0.027	22.606	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.047	-0.051	20.123	0.035	0.035	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.026	-0.022	21.221	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.069	-0.034	16.605	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.004	0.021	16.285	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.029	-0.009	15.063	-0.074	-0.074	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.780	-0.896	17.837	-0.380	-0.380	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.031	-0.005	20.124	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.859	-0.914	21.921	-0.325	-0.325	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.050	-0.032	23.976	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.843	-0.911	27.191	-0.217	-0.217	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.100	-0.061	29.929	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.887	-0.941	33.496	-0.113	-0.113	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.023	-0.013	36.486	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.829	-0.908	38.346	-0.111	-0.111	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.849	0.903	41.436	0.107	0.107	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.067	0.047	42.005	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.022	-0.020	41.907	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.026	0.007	36.688	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.840	0.925	38.277	0.109	0.109	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.023	0.007	31.763	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.914	0.952	33.155	0.115	0.115	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.777	0.890	28.635	0.124	0.124	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.047	0.021	23.815	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.030	-0.065	26.546	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.001	0.011	23.433	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.814	-0.910	21.948	-0.081	-0.081	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.054	-0.035	24.306	0.026	0.026	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.864	-0.925	25.817	0.034	0.034	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.008	-0.015	28.450	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.743	-0.807	28.921	-0.113	-0.113	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.007	0.001	30.953	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.052	-0.041	32.395	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.046	0.015	30.237	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.022	0.020	32.118	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.028	-0.001	34.071	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.004	0.002	35.116	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.033	-0.038	34.251	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.739	-0.850	36.946	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.047	-0.028	37.571	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.804	-0.861	39.577	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.018	0.011	41.231	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.075	-0.034	43.306	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.853	-0.928	45.480	-0.111	-0.111	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.042	-0.008	46.117	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.051	0.022	43.198	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.016	-0.025	40.526	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.034	-0.005	35.917	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.008	0.009	39.263	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.004	-0.013	35.718	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.047	0.027	41.331	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.917	0.929	43.573	0.093	0.093	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.081	0.039	42.518	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.018	0.005	38.364	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.001	0.014	39.912	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.006	-0.017	41.245	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.902	0.936	39.021	0.079	0.079	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.049	-0.029	43.151	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.063	0.051	45.312	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.936	-0.953	40.818	-0.112	-0.112	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.831	0.907	40.081	0.098	0.098	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.001	0.000	37.586	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.017	-0.009	33.594	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.029	-0.011	30.375	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	ARG	1	1.017	0.991	26.422	0.211	0.211	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.010	-0.011	25.036	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.054	0.045	27.421	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.969	0.984	29.297	0.145	0.145	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.001	-0.007	27.833	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.016	-0.016	25.208	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.005	0.002	27.984	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.005	-0.004	31.414	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.872	-0.894	25.171	-0.372	-0.372	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.032	-0.002	26.334	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.038	0.033	29.981	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.024	-0.003	32.138	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.812	0.912	24.834	0.384	0.384	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.052	0.020	31.148	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.000	-0.015	33.573	0.012	0.012	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.901	0.957	32.400	0.246	0.246	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.956	-0.974	30.143	-0.280	-0.280	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.017	-0.014	32.397	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.077	-0.029	36.975	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.004	0.009	39.212	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.018	-0.005	40.367	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.034	0.044	42.966	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.013	-0.040	41.140	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.025	-0.003	37.477	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.810	0.880	40.664	0.104	0.104	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.043	0.019	35.403	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.082	-0.059	39.433	0.011	0.011	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.004	0.013	37.404	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.026	0.002	40.060	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.820	-0.907	41.018	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.032	-0.025	40.408	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.877	-0.941	41.236	-0.059	-0.059	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.815	-0.870	44.366	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.037	-0.038	37.828	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.009	-0.008	40.404	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.822	0.881	41.584	0.058	0.058	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.907	0.978	38.248	0.060	0.060	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.036	-0.013	36.839	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.059	-0.028	38.561	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.015	-0.018	38.010	0.007	0.007	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.798	-0.876	39.775	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.944	0.971	42.377	0.038	0.038	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.049	-0.014	37.393	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.025	0.008	40.844	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.093	-0.038	37.609	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.936	0.956	41.989	0.056	0.056	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.074	0.031	44.570	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.005	-0.008	42.081	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.011	0.018	35.378	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.001	-0.009	34.437	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.012	0.024	32.367	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.046	-0.038	29.134	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.091	0.024	26.091	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.072	-0.039	22.484	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.013	0.004	18.983	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.091	0.065	20.682	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.025	0.024	18.174	0.024	0.024	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.080	-0.043	21.649	0.018	0.018	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.713	-0.853	17.648	-0.155	-0.155	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.003	0.019	19.255	0.022	0.022	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.047	-0.044	19.823	0.034	0.034	0.000	0.000	0.000	0.000
194	A	194	CYS	0	0.036	0.049	22.491	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.924	0.933	23.056	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.940	0.956	18.939	-0.163	-0.163	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.004	0.006	17.039	0.039	0.039	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.048	-0.021	18.301	0.032	0.032	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.880	-0.939	19.262	0.239	0.239	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.059	-0.035	14.110	0.076	0.076	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.787	0.862	14.417	0.092	0.092	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.003	0.009	14.916	0.086	0.086	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.882	0.922	14.373	-0.350	-0.350	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.052	-0.017	9.508	0.158	0.158	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.022	0.006	11.096	0.281	0.281	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.006	-0.001	13.315	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.122	-0.067	6.903	0.792	0.792	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.000	0.005	6.558	0.514	0.514	0.000	0.000	0.000	0.000
209	A	209	HIS	0	0.019	-0.002	11.109	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.914	0.975	13.069	-0.337	-0.337	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.010	0.000	13.215	0.023	0.023	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.010	-0.002	15.400	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.016	0.015	17.338	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.029	-0.047	18.502	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.064	0.022	21.128	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.010	-0.011	22.282	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.860	0.928	14.972	0.417	0.417	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.963	0.973	20.425	0.132	0.132	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.040	0.026	22.302	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	TRP	0	0.017	0.013	12.130	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.015	-0.020	17.455	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	222	TYR	0	-0.013	-0.002	19.040	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.050	0.017	17.659	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.934	0.971	9.977	0.606	0.606	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.918	0.971	16.147	0.198	0.198	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.879	0.936	19.026	0.112	0.112	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.016	0.015	18.128	0.016	0.016	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.032	0.023	14.179	0.022	0.022	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.875	-0.937	12.656	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.020	-0.022	13.691	0.095	0.095	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.001	0.010	8.347	-0.054	-0.054	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.053	-0.019	11.649	0.022	0.022	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.055	0.021	11.270	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.106	-0.023	15.687	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.085	0.020	17.272	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.055	-0.014	21.430	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.036	-0.006	24.593	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	HIS	1	0.882	0.957	23.811	-0.044	-0.044	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.027	0.007	24.143	0.020	0.020	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.740	-0.860	24.512	0.123	0.123	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.844	-0.905	23.056	0.205	0.205	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.023	-0.013	20.173	0.033	0.033	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.003	-0.002	20.934	0.035	0.035	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.839	0.913	22.810	-0.196	-0.196	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.032	0.003	14.706	-0.045	-0.045	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.007	0.003	18.079	-0.041	-0.041	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.022	0.020	17.797	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.889	-0.933	17.662	0.241	0.241	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.856	0.917	17.912	-0.260	-0.260	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.039	-0.003	19.066	-0.029	-0.029	0.000	0.000	0.000	0.000
251	A	251	ILE	0	0.036	0.028	20.786	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.002	-0.005	21.130	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.036	-0.007	23.657	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.009	0.011	25.471	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.049	0.012	29.288	0.007	0.007	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.018	-0.005	32.610	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.006	-0.003	27.302	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.066	0.031	26.888	0.007	0.007	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.927	0.969	30.603	0.021	0.021	0.000	0.000	0.000	0.000
260	A	260	ILE	0	-0.095	-0.038	32.239	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	TRP	0	-0.052	-0.040	28.907	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.006	0.008	31.479	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.032	0.028	33.714	0.004	0.004	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.033	-0.048	36.846	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.901	0.929	35.790	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.768	-0.861	36.516	0.020	0.020	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.877	0.896	36.275	-0.056	-0.056	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.089	-0.033	31.082	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.834	-0.903	32.302	0.036	0.036	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.861	-0.896	34.050	0.052	0.052	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.758	0.835	30.263	-0.094	-0.094	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.040	-0.019	29.548	0.010	0.010	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.790	0.856	30.190	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.817	-0.865	32.777	0.087	0.087	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.818	-0.896	27.899	0.151	0.151	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.002	0.019	28.365	0.015	0.015	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.049	-0.020	23.791	0.011	0.011	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.978	0.988	24.843	-0.052	-0.052	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.049	0.020	25.053	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.073	-0.034	24.440	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.025	0.005	26.671	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.036	-0.019	24.803	-0.007	-0.007	0.000	0.000	0.000	0.000

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