FMO DATABASE

FMODB ID: 726KK

Calculation Name: 1M5Y-A-Xray372

Preferred Name: Chaperone SurA

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1M5Y

Chain ID: A

ChEMBL ID: CHEMBL4295570

UniProt ID: P0ABZ6

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	388
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5404657.310313
FMO2-HF: Nuclear repulsion	5252716.654014
FMO2-HF: Total energy	-151940.656299
FMO2-MP2: Total energy	-152382.098816

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:25:VAL)

Summations of interaction energy for fragment #1(A:25: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.
0.57	2.311	-0.012	-0.654	-1.075	0

Interaction energy analysis for fragmet #1(A:25:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.034

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].
3	A	27	LYS	1	0.965	0.976	3.778	1.209	2.950	-0.012	-0.654	-1.075
4	A	28	VAL	0	0.030	0.022	5.482	0.294	0.294	0.000	0.000	0.000
5	A	29	ALA	0	0.028	0.018	9.048	-0.053	-0.053	0.000	0.000	0.000
6	A	30	ALA	0	0.001	-0.017	11.698	0.022	0.022	0.000	0.000	0.000
7	A	31	VAL	0	-0.026	-0.008	14.061	0.047	0.047	0.000	0.000	0.000
8	A	32	VAL	0	0.006	0.001	15.980	-0.029	-0.029	0.000	0.000	0.000
9	A	33	ASN	0	-0.002	0.009	18.903	0.018	0.018	0.000	0.000	0.000
10	A	34	ASN	0	-0.062	-0.026	19.390	0.008	0.008	0.000	0.000	0.000
11	A	35	GLY	0	0.049	0.014	15.957	0.032	0.032	0.000	0.000	0.000
12	A	36	VAL	0	-0.047	-0.015	11.025	-0.030	-0.030	0.000	0.000	0.000
13	A	37	VAL	0	0.015	0.012	13.519	0.029	0.029	0.000	0.000	0.000
14	A	38	LEU	0	-0.002	-0.003	7.683	-0.053	-0.053	0.000	0.000	0.000
15	A	39	GLU	-1	-0.800	-0.898	7.426	-0.715	-0.715	0.000	0.000	0.000
16	A	40	SER	0	0.042	0.032	7.519	0.091	0.091	0.000	0.000	0.000
17	A	41	ASP	-1	-0.932	-0.975	9.222	0.157	0.157	0.000	0.000	0.000
18	A	42	VAL	0	-0.048	-0.030	12.078	0.045	0.045	0.000	0.000	0.000
19	A	43	ASP	-1	-0.898	-0.939	10.374	-0.788	-0.788	0.000	0.000	0.000
20	A	44	GLY	0	-0.027	-0.006	12.753	0.059	0.059	0.000	0.000	0.000
21	A	45	LEU	0	-0.015	0.003	14.853	0.027	0.027	0.000	0.000	0.000
22	A	46	MET	0	0.018	0.016	15.545	0.038	0.038	0.000	0.000	0.000
23	A	47	GLN	0	0.015	-0.022	15.469	0.009	0.009	0.000	0.000	0.000
24	A	48	SER	0	-0.003	0.010	17.799	0.026	0.026	0.000	0.000	0.000
25	A	49	VAL	0	0.025	0.020	20.551	0.016	0.016	0.000	0.000	0.000
26	A	50	LYS	1	0.873	0.950	18.082	0.300	0.300	0.000	0.000	0.000
27	A	51	LEU	0	0.006	-0.005	20.245	0.011	0.011	0.000	0.000	0.000
28	A	52	ASN	0	-0.051	-0.040	23.449	0.019	0.019	0.000	0.000	0.000
29	A	53	ALA	0	0.013	0.020	25.275	0.009	0.009	0.000	0.000	0.000
30	A	54	ALA	0	0.036	0.017	25.912	0.008	0.008	0.000	0.000	0.000
31	A	55	GLN	0	-0.121	-0.058	27.409	0.011	0.011	0.000	0.000	0.000
32	A	56	ALA	0	0.043	0.021	29.325	0.009	0.009	0.000	0.000	0.000
33	A	57	ARG	1	0.811	0.913	30.850	0.083	0.083	0.000	0.000	0.000
34	A	58	GLN	0	-0.035	-0.029	29.252	0.011	0.011	0.000	0.000	0.000
35	A	59	GLN	0	-0.019	-0.011	28.808	-0.014	-0.014	0.000	0.000	0.000
36	A	60	LEU	0	0.021	0.020	23.272	0.005	0.005	0.000	0.000	0.000
37	A	61	PRO	0	-0.028	-0.006	25.271	-0.001	-0.001	0.000	0.000	0.000
38	A	62	ASP	-1	-0.829	-0.927	23.741	-0.187	-0.187	0.000	0.000	0.000
39	A	63	ASP	-1	-0.830	-0.951	18.352	-0.292	-0.292	0.000	0.000	0.000
40	A	64	ALA	0	-0.037	0.005	19.510	-0.018	-0.018	0.000	0.000	0.000
41	A	65	THR	0	0.022	0.011	20.708	0.005	0.005	0.000	0.000	0.000
42	A	66	LEU	0	-0.031	-0.009	20.383	0.010	0.010	0.000	0.000	0.000
43	A	67	ARG	1	0.879	0.912	12.049	0.480	0.480	0.000	0.000	0.000
44	A	68	HIS	0	0.001	0.017	18.670	-0.004	-0.004	0.000	0.000	0.000
45	A	69	GLN	0	0.037	0.034	20.882	0.013	0.013	0.000	0.000	0.000
46	A	70	ILE	0	-0.030	-0.028	17.014	0.021	0.021	0.000	0.000	0.000
47	A	71	MET	0	0.012	-0.005	16.039	0.005	0.005	0.000	0.000	0.000
48	A	72	GLU	-1	-0.810	-0.884	18.802	-0.039	-0.039	0.000	0.000	0.000
49	A	73	ARG	1	0.892	0.955	21.631	0.063	0.063	0.000	0.000	0.000
50	A	74	LEU	0	0.029	0.009	15.628	0.022	0.022	0.000	0.000	0.000
51	A	75	ILE	0	-0.042	-0.027	19.154	0.035	0.035	0.000	0.000	0.000
52	A	76	MET	0	0.001	0.004	20.362	0.028	0.028	0.000	0.000	0.000
53	A	77	ASP	-1	-0.868	-0.948	20.992	0.017	0.017	0.000	0.000	0.000
54	A	78	GLN	0	-0.035	-0.006	16.946	0.053	0.053	0.000	0.000	0.000
55	A	79	ILE	0	-0.004	-0.004	20.324	0.022	0.022	0.000	0.000	0.000
56	A	80	ILE	0	-0.062	-0.001	23.296	0.013	0.013	0.000	0.000	0.000
57	A	81	LEU	0	0.030	0.016	20.457	0.009	0.009	0.000	0.000	0.000
58	A	82	GLN	0	0.005	-0.025	18.922	0.007	0.007	0.000	0.000	0.000
59	A	83	MET	0	-0.066	-0.014	22.914	0.003	0.003	0.000	0.000	0.000
60	A	84	GLY	0	0.059	0.007	26.026	-0.002	-0.002	0.000	0.000	0.000
61	A	85	GLN	0	-0.034	-0.003	21.516	0.011	0.011	0.000	0.000	0.000
62	A	86	LYS	1	0.986	0.991	25.493	-0.090	-0.090	0.000	0.000	0.000
63	A	87	MET	0	-0.125	-0.041	27.720	-0.002	-0.002	0.000	0.000	0.000
64	A	88	GLY	0	-0.016	-0.022	28.906	-0.005	-0.005	0.000	0.000	0.000
65	A	89	VAL	0	-0.034	0.011	28.366	-0.006	-0.006	0.000	0.000	0.000
66	A	90	LYS	1	0.906	0.937	27.775	-0.112	-0.112	0.000	0.000	0.000
67	A	91	ILE	0	0.048	0.019	27.602	-0.007	-0.007	0.000	0.000	0.000
68	A	92	SER	0	-0.012	-0.020	28.706	0.011	0.011	0.000	0.000	0.000
69	A	93	ASP	-1	-0.855	-0.958	27.895	0.116	0.116	0.000	0.000	0.000
70	A	94	GLU	-1	-0.887	-0.934	30.204	0.059	0.059	0.000	0.000	0.000
71	A	95	GLN	0	0.017	0.025	31.495	0.000	0.000	0.000	0.000	0.000
72	A	96	LEU	0	-0.011	-0.029	25.345	-0.005	-0.005	0.000	0.000	0.000
73	A	97	ASP	-1	-0.841	-0.915	29.926	0.064	0.064	0.000	0.000	0.000
74	A	98	GLN	0	0.018	0.022	31.549	-0.005	-0.005	0.000	0.000	0.000
75	A	99	ALA	0	-0.005	-0.011	30.069	-0.007	-0.007	0.000	0.000	0.000
76	A	100	ILE	0	-0.021	-0.015	26.683	-0.007	-0.007	0.000	0.000	0.000
77	A	101	ALA	0	0.008	0.006	30.100	-0.007	-0.007	0.000	0.000	0.000
78	A	102	ASN	0	-0.026	-0.018	33.627	-0.009	-0.009	0.000	0.000	0.000
79	A	103	ILE	0	-0.006	0.014	27.998	-0.006	-0.006	0.000	0.000	0.000
80	A	104	ALA	0	0.037	-0.001	31.927	-0.006	-0.006	0.000	0.000	0.000
81	A	105	LYS	1	0.981	0.993	33.193	-0.011	-0.011	0.000	0.000	0.000
82	A	106	GLN	0	-0.110	-0.054	33.975	-0.001	-0.001	0.000	0.000	0.000
83	A	107	ASN	0	-0.049	-0.027	31.046	-0.009	-0.009	0.000	0.000	0.000
84	A	108	ASN	0	-0.066	-0.018	34.593	0.000	0.000	0.000	0.000	0.000
85	A	109	MET	0	-0.035	-0.009	31.001	-0.003	-0.003	0.000	0.000	0.000
86	A	110	THR	0	0.034	0.030	35.976	0.002	0.002	0.000	0.000	0.000
87	A	111	LEU	0	0.084	0.025	31.065	-0.001	-0.001	0.000	0.000	0.000
88	A	112	ASP	-1	-0.881	-0.950	31.915	0.027	0.027	0.000	0.000	0.000
89	A	113	GLN	0	-0.009	-0.004	32.260	0.000	0.000	0.000	0.000	0.000
90	A	114	MET	0	0.000	0.002	28.621	-0.003	-0.003	0.000	0.000	0.000
91	A	115	ARG	1	0.952	0.973	25.988	-0.055	-0.055	0.000	0.000	0.000
92	A	116	SER	0	-0.027	-0.009	27.392	0.001	0.001	0.000	0.000	0.000
93	A	117	ARG	1	0.990	1.001	27.569	0.025	0.025	0.000	0.000	0.000
94	A	118	LEU	0	-0.009	-0.002	23.233	-0.005	-0.005	0.000	0.000	0.000
95	A	119	ALA	0	-0.027	-0.018	23.618	-0.003	-0.003	0.000	0.000	0.000
96	A	120	TYR	0	-0.071	-0.028	24.178	-0.003	-0.003	0.000	0.000	0.000
97	A	121	ASP	-1	-0.902	-0.960	22.730	-0.058	-0.058	0.000	0.000	0.000
98	A	122	GLY	0	-0.023	0.007	20.276	-0.015	-0.015	0.000	0.000	0.000
99	A	123	LEU	0	-0.049	-0.018	18.000	0.014	0.014	0.000	0.000	0.000
100	A	124	ASN	0	0.023	0.017	17.305	0.001	0.001	0.000	0.000	0.000
101	A	125	TYR	0	0.080	0.005	19.509	0.009	0.009	0.000	0.000	0.000
102	A	126	ASN	0	0.030	0.010	20.083	-0.012	-0.012	0.000	0.000	0.000
103	A	127	THR	0	0.007	0.006	15.463	0.017	0.017	0.000	0.000	0.000
104	A	128	TYR	0	0.046	0.022	18.180	-0.003	-0.003	0.000	0.000	0.000
105	A	129	ARG	1	0.882	0.944	20.830	-0.099	-0.099	0.000	0.000	0.000
106	A	130	ASN	0	-0.039	-0.027	18.259	-0.011	-0.011	0.000	0.000	0.000
107	A	131	GLN	0	0.051	0.027	16.123	-0.018	-0.018	0.000	0.000	0.000
108	A	132	ILE	0	0.058	0.028	20.391	-0.009	-0.009	0.000	0.000	0.000
109	A	133	ARG	1	0.858	0.945	22.749	-0.144	-0.144	0.000	0.000	0.000
110	A	134	LYS	1	0.937	0.970	15.904	-0.169	-0.169	0.000	0.000	0.000
111	A	135	GLU	-1	-0.884	-0.943	22.434	0.014	0.014	0.000	0.000	0.000
112	A	136	MET	0	-0.059	-0.024	24.730	-0.009	-0.009	0.000	0.000	0.000
113	A	137	ILE	0	0.000	0.003	23.533	-0.005	-0.005	0.000	0.000	0.000
114	A	138	ILE	0	0.027	0.016	22.519	-0.003	-0.003	0.000	0.000	0.000
115	A	139	SER	0	-0.022	-0.026	26.860	-0.009	-0.009	0.000	0.000	0.000
116	A	140	GLU	-1	-0.956	-0.985	29.990	0.061	0.061	0.000	0.000	0.000
117	A	141	VAL	0	0.013	0.028	28.082	-0.005	-0.005	0.000	0.000	0.000
118	A	142	ARG	1	0.968	0.992	29.730	-0.021	-0.021	0.000	0.000	0.000
119	A	143	ASN	0	-0.046	-0.029	31.844	-0.008	-0.008	0.000	0.000	0.000
120	A	144	ASN	0	-0.055	-0.023	34.560	-0.005	-0.005	0.000	0.000	0.000
121	A	145	GLU	-1	-0.873	-0.958	32.330	0.046	0.046	0.000	0.000	0.000
122	A	146	VAL	0	-0.010	0.011	34.703	-0.003	-0.003	0.000	0.000	0.000
123	A	147	ARG	1	0.907	0.937	37.106	-0.023	-0.023	0.000	0.000	0.000
124	A	148	ARG	1	0.901	0.961	38.145	-0.042	-0.042	0.000	0.000	0.000
125	A	149	ARG	1	0.851	0.942	36.376	-0.017	-0.017	0.000	0.000	0.000
126	A	150	ILE	0	-0.009	0.018	40.740	-0.003	-0.003	0.000	0.000	0.000
127	A	151	THR	0	0.002	0.009	43.369	0.001	0.001	0.000	0.000	0.000
128	A	152	ILE	0	-0.052	-0.044	46.620	-0.002	-0.002	0.000	0.000	0.000
129	A	153	LEU	0	0.018	0.017	50.173	0.001	0.001	0.000	0.000	0.000
130	A	154	PRO	0	0.044	0.002	52.468	0.000	0.000	0.000	0.000	0.000
131	A	155	GLN	0	-0.007	0.000	56.117	-0.002	-0.002	0.000	0.000	0.000
132	A	156	GLU	-1	-0.850	-0.904	51.112	0.003	0.003	0.000	0.000	0.000
133	A	157	VAL	0	0.019	-0.007	53.791	-0.001	-0.001	0.000	0.000	0.000
134	A	158	GLU	-1	-0.857	-0.930	56.098	0.006	0.006	0.000	0.000	0.000
135	A	159	SER	0	0.001	-0.012	58.084	-0.001	-0.001	0.000	0.000	0.000
136	A	160	LEU	0	-0.069	-0.024	53.914	-0.001	-0.001	0.000	0.000	0.000
137	A	161	ALA	0	-0.038	-0.035	57.880	-0.001	-0.001	0.000	0.000	0.000
138	A	162	GLN	0	-0.034	0.005	60.159	0.000	0.000	0.000	0.000	0.000
139	A	163	GLN	0	-0.070	-0.034	56.839	-0.001	-0.001	0.000	0.000	0.000
140	A	164	VAL	0	-0.013	0.008	61.057	0.000	0.000	0.000	0.000	0.000
141	A	172	THR	0	-0.034	-0.015	52.755	0.000	0.000	0.000	0.000	0.000
142	A	173	GLU	-1	-0.908	-0.971	48.407	-0.013	-0.013	0.000	0.000	0.000
143	A	174	LEU	0	0.039	-0.006	46.627	-0.001	-0.001	0.000	0.000	0.000
144	A	175	ASN	0	0.022	0.016	40.385	-0.001	-0.001	0.000	0.000	0.000
145	A	176	LEU	0	0.013	0.007	41.735	-0.001	-0.001	0.000	0.000	0.000
146	A	177	SER	0	0.030	0.018	36.205	0.001	0.001	0.000	0.000	0.000
147	A	178	HIS	0	-0.078	-0.067	36.578	0.003	0.003	0.000	0.000	0.000
148	A	179	ILE	0	0.007	0.026	34.165	-0.004	-0.004	0.000	0.000	0.000
149	A	180	LEU	0	-0.046	-0.027	33.855	0.004	0.004	0.000	0.000	0.000
150	A	181	ILE	0	0.038	0.021	33.806	-0.004	-0.004	0.000	0.000	0.000
151	A	182	PRO	0	-0.017	-0.015	31.469	0.005	0.005	0.000	0.000	0.000
152	A	183	LEU	0	0.006	-0.018	34.628	-0.002	-0.002	0.000	0.000	0.000
153	A	184	PRO	0	-0.038	-0.001	35.162	0.002	0.002	0.000	0.000	0.000
154	A	185	GLU	-1	-0.809	-0.900	36.982	-0.003	-0.003	0.000	0.000	0.000
155	A	186	ASN	0	-0.122	-0.058	39.944	0.001	0.001	0.000	0.000	0.000
156	A	187	PRO	0	-0.029	0.003	39.200	0.000	0.000	0.000	0.000	0.000
157	A	188	THR	0	0.075	0.026	39.872	0.001	0.001	0.000	0.000	0.000
158	A	189	SER	0	0.021	-0.011	41.559	-0.001	-0.001	0.000	0.000	0.000
159	A	190	ASP	-1	-0.910	-0.944	39.360	-0.027	-0.027	0.000	0.000	0.000
160	A	191	GLN	0	0.034	0.012	34.952	-0.001	-0.001	0.000	0.000	0.000
161	A	192	VAL	0	-0.015	-0.019	38.514	-0.002	-0.002	0.000	0.000	0.000
162	A	193	ASN	0	0.028	0.015	41.175	-0.001	-0.001	0.000	0.000	0.000
163	A	194	GLU	-1	-0.932	-0.958	35.045	-0.056	-0.056	0.000	0.000	0.000
164	A	195	ALA	0	0.031	0.021	37.004	-0.003	-0.003	0.000	0.000	0.000
165	A	196	GLU	-1	-0.909	-0.963	37.990	-0.030	-0.030	0.000	0.000	0.000
166	A	197	SER	0	-0.046	-0.030	39.423	-0.001	-0.001	0.000	0.000	0.000
167	A	198	GLN	0	0.038	0.009	32.590	-0.004	-0.004	0.000	0.000	0.000
168	A	199	ALA	0	0.006	-0.001	37.333	-0.003	-0.003	0.000	0.000	0.000
169	A	200	ARG	1	0.867	0.930	39.014	0.032	0.032	0.000	0.000	0.000
170	A	201	ALA	0	0.054	0.032	38.069	0.000	0.000	0.000	0.000	0.000
171	A	202	ILE	0	-0.008	0.002	34.467	-0.002	-0.002	0.000	0.000	0.000
172	A	203	VAL	0	-0.009	-0.018	38.379	0.000	0.000	0.000	0.000	0.000
173	A	204	ASP	-1	-0.925	-0.958	41.771	-0.046	-0.046	0.000	0.000	0.000
174	A	205	GLN	0	-0.001	-0.022	35.856	-0.004	-0.004	0.000	0.000	0.000
175	A	206	ALA	0	-0.061	-0.014	39.955	-0.001	-0.001	0.000	0.000	0.000
176	A	207	ARG	1	0.879	0.914	40.768	0.038	0.038	0.000	0.000	0.000
177	A	208	ASN	0	-0.096	-0.019	42.481	0.003	0.003	0.000	0.000	0.000
178	A	209	GLY	0	0.008	-0.009	42.227	-0.002	-0.002	0.000	0.000	0.000
179	A	210	ALA	0	-0.029	0.004	36.847	-0.003	-0.003	0.000	0.000	0.000
180	A	211	ASP	-1	-0.865	-0.942	34.012	-0.077	-0.077	0.000	0.000	0.000
181	A	212	PHE	0	0.042	-0.006	34.915	-0.003	-0.003	0.000	0.000	0.000
182	A	213	GLY	0	0.063	0.046	33.496	0.000	0.000	0.000	0.000	0.000
183	A	214	LYS	1	0.952	0.971	29.867	0.093	0.093	0.000	0.000	0.000
184	A	215	LEU	0	-0.027	-0.011	30.324	-0.005	-0.005	0.000	0.000	0.000
185	A	216	ALA	0	0.017	-0.003	31.730	-0.001	-0.001	0.000	0.000	0.000
186	A	217	ILE	0	-0.042	-0.022	25.905	0.000	0.000	0.000	0.000	0.000
187	A	218	ALA	0	-0.026	-0.023	26.928	-0.008	-0.008	0.000	0.000	0.000
188	A	219	HIS	0	-0.037	-0.019	28.176	-0.004	-0.004	0.000	0.000	0.000
189	A	220	SER	0	-0.069	-0.016	30.487	0.008	0.008	0.000	0.000	0.000
190	A	221	ALA	0	0.042	0.011	29.572	-0.005	-0.005	0.000	0.000	0.000
191	A	222	ASP	-1	-0.884	-0.926	30.608	-0.038	-0.038	0.000	0.000	0.000
192	A	223	GLN	0	0.032	-0.010	27.802	-0.004	-0.004	0.000	0.000	0.000
193	A	224	GLN	0	-0.021	-0.013	29.134	-0.004	-0.004	0.000	0.000	0.000
194	A	225	ALA	0	0.059	0.053	28.366	-0.006	-0.006	0.000	0.000	0.000
195	A	226	LEU	0	-0.023	-0.029	22.852	-0.004	-0.004	0.000	0.000	0.000
196	A	227	ASN	0	-0.059	-0.019	26.767	-0.007	-0.007	0.000	0.000	0.000
197	A	228	GLY	0	0.043	0.026	29.389	0.006	0.006	0.000	0.000	0.000
198	A	229	GLY	0	0.058	0.023	31.610	0.003	0.003	0.000	0.000	0.000
199	A	230	GLN	0	-0.099	-0.029	33.047	0.007	0.007	0.000	0.000	0.000
200	A	231	MET	0	-0.010	0.001	35.231	0.002	0.002	0.000	0.000	0.000
201	A	232	GLY	0	0.007	0.011	37.904	0.003	0.003	0.000	0.000	0.000
202	A	233	TRP	0	-0.064	-0.044	39.973	0.000	0.000	0.000	0.000	0.000
203	A	234	GLY	0	0.045	0.025	43.409	0.002	0.002	0.000	0.000	0.000
204	A	235	ARG	1	0.883	0.943	45.637	0.009	0.009	0.000	0.000	0.000
205	A	236	ILE	0	0.038	0.022	48.140	0.000	0.000	0.000	0.000	0.000
206	A	237	GLN	0	0.028	0.013	49.826	0.000	0.000	0.000	0.000	0.000
207	A	238	GLU	-1	-0.996	-0.995	46.208	-0.006	-0.006	0.000	0.000	0.000
208	A	239	LEU	0	0.041	0.028	43.474	0.000	0.000	0.000	0.000	0.000
209	A	240	PRO	0	0.008	-0.020	43.743	0.002	0.002	0.000	0.000	0.000
210	A	241	GLY	0	0.075	0.030	46.997	-0.001	-0.001	0.000	0.000	0.000
211	A	242	ILE	0	-0.022	-0.008	44.681	-0.001	-0.001	0.000	0.000	0.000
212	A	243	PHE	0	-0.013	-0.007	42.133	-0.002	-0.002	0.000	0.000	0.000
213	A	244	ALA	0	0.018	0.005	47.924	-0.001	-0.001	0.000	0.000	0.000
214	A	245	GLN	0	0.005	0.007	50.829	-0.001	-0.001	0.000	0.000	0.000
215	A	246	ALA	0	0.069	0.039	49.315	0.000	0.000	0.000	0.000	0.000
216	A	247	LEU	0	-0.046	-0.036	46.067	-0.001	-0.001	0.000	0.000	0.000
217	A	248	SER	0	-0.027	-0.009	50.369	0.000	0.000	0.000	0.000	0.000
218	A	249	THR	0	-0.021	-0.009	53.831	0.000	0.000	0.000	0.000	0.000
219	A	250	ALA	0	-0.037	-0.013	49.478	-0.001	-0.001	0.000	0.000	0.000
220	A	251	LYS	1	0.961	1.000	51.385	0.025	0.025	0.000	0.000	0.000
221	A	252	LYS	1	0.962	0.963	46.333	0.034	0.034	0.000	0.000	0.000
222	A	253	GLY	0	-0.034	-0.010	45.453	0.000	0.000	0.000	0.000	0.000
223	A	254	ASP	-1	-0.882	-0.934	45.543	-0.033	-0.033	0.000	0.000	0.000
224	A	255	ILE	0	-0.012	0.009	42.055	-0.001	-0.001	0.000	0.000	0.000
225	A	256	VAL	0	-0.009	-0.009	44.646	0.001	0.001	0.000	0.000	0.000
226	A	257	GLY	0	-0.024	-0.019	44.564	-0.001	-0.001	0.000	0.000	0.000
227	A	258	PRO	0	0.030	0.008	42.253	0.001	0.001	0.000	0.000	0.000
228	A	259	ILE	0	0.006	0.023	43.774	0.002	0.002	0.000	0.000	0.000
229	A	260	ARG	1	0.943	0.986	42.862	0.018	0.018	0.000	0.000	0.000
230	A	261	SER	0	-0.007	0.009	41.651	0.001	0.001	0.000	0.000	0.000
231	A	262	GLY	0	0.047	0.017	42.570	-0.001	-0.001	0.000	0.000	0.000
232	A	263	VAL	0	-0.025	-0.009	36.501	0.000	0.000	0.000	0.000	0.000
233	A	264	GLY	0	0.014	0.031	37.301	-0.003	-0.003	0.000	0.000	0.000
234	A	265	PHE	0	-0.009	-0.018	38.534	0.002	0.002	0.000	0.000	0.000
235	A	266	HIS	1	0.809	0.890	38.551	0.021	0.021	0.000	0.000	0.000
236	A	267	ILE	0	0.048	0.033	38.017	0.001	0.001	0.000	0.000	0.000
237	A	268	LEU	0	0.005	0.004	39.648	-0.001	-0.001	0.000	0.000	0.000
238	A	269	LYS	1	0.977	1.004	39.208	0.053	0.053	0.000	0.000	0.000
239	A	270	VAL	0	-0.008	-0.011	42.177	0.001	0.001	0.000	0.000	0.000
240	A	271	ASN	0	-0.050	-0.028	39.063	-0.003	-0.003	0.000	0.000	0.000
241	A	272	ASP	-1	-0.918	-0.968	43.141	-0.032	-0.032	0.000	0.000	0.000
242	A	273	LEU	0	-0.040	-0.024	45.917	0.001	0.001	0.000	0.000	0.000
243	A	274	ARG	1	0.931	0.981	46.156	0.020	0.020	0.000	0.000	0.000
244	A	275	GLY	0	0.005	0.002	51.146	0.001	0.001	0.000	0.000	0.000
245	A	276	GLU	-1	-0.915	-0.966	52.916	-0.011	-0.011	0.000	0.000	0.000
246	A	277	SER	0	-0.043	-0.030	52.412	0.000	0.000	0.000	0.000	0.000
247	A	278	LYN	0	0.030	0.041	55.184	0.001	0.001	0.000	0.000	0.000
248	A	279	ASN	0	-0.005	-0.014	57.516	0.000	0.000	0.000	0.000	0.000
249	A	280	ILE	0	0.010	-0.009	57.306	0.000	0.000	0.000	0.000	0.000
250	A	281	SER	0	-0.009	0.005	60.934	0.000	0.000	0.000	0.000	0.000
251	A	282	VAL	0	0.018	0.028	63.010	0.000	0.000	0.000	0.000	0.000
252	A	283	THR	0	0.013	-0.005	65.592	0.000	0.000	0.000	0.000	0.000
253	A	284	GLU	-1	-0.876	-0.948	68.071	0.002	0.002	0.000	0.000	0.000
254	A	285	VAL	0	-0.048	-0.047	71.396	-0.001	-0.001	0.000	0.000	0.000
255	A	286	HIS	0	-0.007	0.008	75.145	0.000	0.000	0.000	0.000	0.000
256	A	287	ALA	0	0.037	0.008	77.668	0.000	0.000	0.000	0.000	0.000
257	A	288	ARG	1	0.893	0.928	80.206	-0.001	-0.001	0.000	0.000	0.000
258	A	289	HIS	0	-0.059	-0.040	81.279	-0.001	-0.001	0.000	0.000	0.000
259	A	290	ILE	0	0.014	0.012	84.528	0.000	0.000	0.000	0.000	0.000
260	A	291	LEU	0	-0.076	-0.026	82.326	0.000	0.000	0.000	0.000	0.000
261	A	292	LEU	0	0.011	-0.004	86.134	0.000	0.000	0.000	0.000	0.000
262	A	293	LYS	1	0.912	0.981	82.434	-0.005	-0.005	0.000	0.000	0.000
263	A	294	PRO	0	0.054	0.021	86.665	0.000	0.000	0.000	0.000	0.000
264	A	295	SER	0	-0.048	-0.039	88.221	0.000	0.000	0.000	0.000	0.000
265	A	296	PRO	0	-0.007	-0.017	89.590	0.000	0.000	0.000	0.000	0.000
266	A	297	ILE	0	-0.030	0.005	92.660	0.000	0.000	0.000	0.000	0.000
267	A	298	MET	0	-0.023	0.008	91.993	0.000	0.000	0.000	0.000	0.000
268	A	299	THR	0	0.063	0.016	92.757	0.000	0.000	0.000	0.000	0.000
269	A	300	ASP	-1	-0.792	-0.918	89.204	0.002	0.002	0.000	0.000	0.000
270	A	301	GLU	-1	-0.930	-0.977	92.100	0.001	0.001	0.000	0.000	0.000
271	A	302	GLN	0	-0.023	0.002	95.313	0.000	0.000	0.000	0.000	0.000
272	A	303	ALA	0	-0.011	-0.015	90.941	0.000	0.000	0.000	0.000	0.000
273	A	304	ARG	1	0.923	0.986	91.785	-0.001	-0.001	0.000	0.000	0.000
274	A	305	VAL	0	0.057	0.024	93.204	0.000	0.000	0.000	0.000	0.000
275	A	306	LYS	1	0.891	0.961	94.772	-0.003	-0.003	0.000	0.000	0.000
276	A	307	LEU	0	0.011	0.004	89.361	0.000	0.000	0.000	0.000	0.000
277	A	308	GLU	-1	-0.847	-0.947	93.881	0.001	0.001	0.000	0.000	0.000
278	A	309	GLN	0	-0.049	-0.017	95.919	0.000	0.000	0.000	0.000	0.000
279	A	310	ILE	0	-0.064	-0.019	93.666	0.000	0.000	0.000	0.000	0.000
280	A	311	ALA	0	0.006	0.002	93.510	0.000	0.000	0.000	0.000	0.000
281	A	312	ALA	0	0.009	-0.001	94.908	0.000	0.000	0.000	0.000	0.000
282	A	313	ASP	-1	-0.872	-0.933	98.190	0.001	0.001	0.000	0.000	0.000
283	A	314	ILE	0	-0.018	-0.005	92.133	0.000	0.000	0.000	0.000	0.000
284	A	315	LYS	1	0.882	0.943	92.464	0.000	0.000	0.000	0.000	0.000
285	A	316	SER	0	-0.052	-0.031	96.988	0.000	0.000	0.000	0.000	0.000
286	A	317	GLY	0	0.008	0.010	99.105	0.000	0.000	0.000	0.000	0.000
287	A	318	LYS	1	0.893	0.970	100.207	-0.001	-0.001	0.000	0.000	0.000
288	A	319	THR	0	-0.003	-0.010	96.597	0.000	0.000	0.000	0.000	0.000
289	A	320	THR	0	0.041	0.033	93.204	0.000	0.000	0.000	0.000	0.000
290	A	321	PHE	0	0.092	0.023	86.656	0.000	0.000	0.000	0.000	0.000
291	A	322	ALA	0	0.014	0.001	88.917	0.000	0.000	0.000	0.000	0.000
292	A	323	ALA	0	-0.071	-0.032	89.944	0.000	0.000	0.000	0.000	0.000
293	A	324	ALA	0	0.080	0.026	92.551	0.000	0.000	0.000	0.000	0.000
294	A	325	ALA	0	-0.009	0.016	87.354	0.000	0.000	0.000	0.000	0.000
295	A	326	LYS	1	0.888	0.945	88.894	-0.004	-0.004	0.000	0.000	0.000
296	A	327	GLU	-1	-0.947	-0.975	89.757	0.004	0.004	0.000	0.000	0.000
297	A	328	PHE	0	-0.023	-0.017	91.510	0.000	0.000	0.000	0.000	0.000
298	A	329	SER	0	-0.028	0.004	85.262	0.000	0.000	0.000	0.000	0.000
299	A	330	GLN	0	-0.052	-0.034	86.270	0.000	0.000	0.000	0.000	0.000
300	A	331	ASP	-1	-0.817	-0.936	80.283	0.005	0.005	0.000	0.000	0.000
301	A	332	PRO	0	0.023	0.027	81.019	0.000	0.000	0.000	0.000	0.000
302	A	333	GLY	0	-0.002	0.007	79.002	0.000	0.000	0.000	0.000	0.000
303	A	334	SER	0	0.026	0.012	79.476	0.000	0.000	0.000	0.000	0.000
304	A	335	ALA	0	0.013	0.001	81.822	0.000	0.000	0.000	0.000	0.000
305	A	336	ASN	0	-0.020	-0.020	83.740	0.000	0.000	0.000	0.000	0.000
306	A	337	GLN	0	-0.071	-0.037	78.505	0.000	0.000	0.000	0.000	0.000
307	A	338	GLY	0	-0.040	-0.002	83.830	0.000	0.000	0.000	0.000	0.000
308	A	339	GLY	0	0.027	-0.009	84.246	0.000	0.000	0.000	0.000	0.000
309	A	340	ASP	-1	-0.910	-0.953	80.105	0.003	0.003	0.000	0.000	0.000
310	A	341	LEU	0	-0.030	-0.015	77.209	0.000	0.000	0.000	0.000	0.000
311	A	342	GLY	0	-0.008	0.019	75.871	0.000	0.000	0.000	0.000	0.000
312	A	343	TRP	0	-0.047	-0.043	72.520	0.000	0.000	0.000	0.000	0.000
313	A	344	ALA	0	0.050	0.026	70.987	0.000	0.000	0.000	0.000	0.000
314	A	345	THR	0	0.057	0.035	66.919	0.000	0.000	0.000	0.000	0.000
315	A	346	PRO	0	0.007	0.003	70.116	0.000	0.000	0.000	0.000	0.000
316	A	347	ASP	-1	-0.928	-0.984	67.321	0.001	0.001	0.000	0.000	0.000
317	A	348	ILE	0	0.007	0.012	67.032	0.000	0.000	0.000	0.000	0.000
318	A	349	PHE	0	-0.032	0.002	70.465	0.000	0.000	0.000	0.000	0.000
319	A	350	ASP	-1	-0.764	-0.896	73.320	0.002	0.002	0.000	0.000	0.000
320	A	351	PRO	0	0.001	-0.041	74.216	0.000	0.000	0.000	0.000	0.000
321	A	352	ALA	0	0.071	0.056	75.758	0.000	0.000	0.000	0.000	0.000
322	A	353	PHE	0	0.005	-0.009	77.644	0.000	0.000	0.000	0.000	0.000
323	A	354	ARG	1	0.860	0.965	72.012	-0.001	-0.001	0.000	0.000	0.000
324	A	355	ASP	-1	-0.916	-0.968	76.699	-0.002	-0.002	0.000	0.000	0.000
325	A	356	ALA	0	-0.044	-0.031	78.774	0.000	0.000	0.000	0.000	0.000
326	A	357	LEU	0	-0.008	-0.007	76.521	0.000	0.000	0.000	0.000	0.000
327	A	358	THR	0	-0.033	-0.008	76.885	0.000	0.000	0.000	0.000	0.000
328	A	359	ARG	1	0.824	0.934	78.945	0.001	0.001	0.000	0.000	0.000
329	A	360	LEU	0	-0.010	-0.002	81.913	0.000	0.000	0.000	0.000	0.000
330	A	361	ASN	0	-0.017	-0.001	82.409	0.000	0.000	0.000	0.000	0.000
331	A	362	LYS	1	0.972	0.967	78.564	0.002	0.002	0.000	0.000	0.000
332	A	363	GLY	0	-0.022	-0.010	83.759	0.000	0.000	0.000	0.000	0.000
333	A	364	GLN	0	-0.027	0.008	86.152	0.000	0.000	0.000	0.000	0.000
334	A	365	MET	0	-0.020	-0.007	86.585	0.000	0.000	0.000	0.000	0.000
335	A	366	SER	0	0.011	0.018	85.725	0.000	0.000	0.000	0.000	0.000
336	A	367	ALA	0	-0.002	-0.004	87.897	0.000	0.000	0.000	0.000	0.000
337	A	368	PRO	0	-0.007	-0.016	88.387	0.000	0.000	0.000	0.000	0.000
338	A	369	VAL	0	-0.021	-0.014	82.969	0.000	0.000	0.000	0.000	0.000
339	A	370	HIS	0	0.005	0.001	85.181	0.000	0.000	0.000	0.000	0.000
340	A	371	SER	0	-0.002	-0.017	79.871	0.000	0.000	0.000	0.000	0.000
341	A	372	SER	0	-0.047	-0.033	77.104	0.000	0.000	0.000	0.000	0.000
342	A	373	PHE	0	-0.019	-0.008	75.056	0.000	0.000	0.000	0.000	0.000
343	A	374	GLY	0	-0.017	-0.026	81.125	0.000	0.000	0.000	0.000	0.000
344	A	375	TRP	0	0.033	0.039	84.531	0.000	0.000	0.000	0.000	0.000
345	A	376	HIS	0	0.054	0.009	82.155	0.000	0.000	0.000	0.000	0.000
346	A	377	LEU	0	-0.043	0.010	86.613	0.000	0.000	0.000	0.000	0.000
347	A	378	ILE	0	0.016	-0.007	81.478	0.000	0.000	0.000	0.000	0.000
348	A	379	GLU	-1	-0.829	-0.897	84.442	0.001	0.001	0.000	0.000	0.000
349	A	380	LEU	0	-0.013	0.009	79.019	0.000	0.000	0.000	0.000	0.000
350	A	381	LEU	0	-0.031	-0.019	81.229	0.000	0.000	0.000	0.000	0.000
351	A	382	ASP	-1	-0.832	-0.912	78.415	-0.001	-0.001	0.000	0.000	0.000
352	A	383	THR	0	-0.127	-0.076	74.418	0.000	0.000	0.000	0.000	0.000
353	A	384	ARG	1	0.858	0.953	70.771	-0.001	-0.001	0.000	0.000	0.000
354	A	385	ASN	0	-0.005	-0.015	68.099	0.000	0.000	0.000	0.000	0.000
355	A	386	VAL	0	0.008	0.022	63.476	0.000	0.000	0.000	0.000	0.000
356	A	395	ASP	-1	-0.825	-0.913	53.897	0.006	0.006	0.000	0.000	0.000
357	A	396	ARG	1	0.937	0.955	50.323	0.000	0.000	0.000	0.000	0.000
358	A	397	ALA	0	0.053	0.017	51.894	-0.001	-0.001	0.000	0.000	0.000
359	A	398	TYR	0	0.096	0.045	52.724	0.000	0.000	0.000	0.000	0.000
360	A	399	ARG	1	0.890	0.953	44.063	-0.004	-0.004	0.000	0.000	0.000
361	A	400	MET	0	-0.001	-0.001	47.771	-0.001	-0.001	0.000	0.000	0.000
362	A	401	LEU	0	-0.009	0.014	48.057	-0.001	-0.001	0.000	0.000	0.000
363	A	402	MET	0	0.046	0.014	46.235	-0.001	-0.001	0.000	0.000	0.000
364	A	403	ASN	0	-0.056	-0.026	43.459	0.000	0.000	0.000	0.000	0.000
365	A	404	ARG	1	0.930	0.970	43.180	0.004	0.004	0.000	0.000	0.000
366	A	405	LYS	1	0.867	0.931	43.655	-0.006	-0.006	0.000	0.000	0.000
367	A	406	PHE	0	-0.013	-0.003	36.407	0.000	0.000	0.000	0.000	0.000
368	A	407	SER	0	-0.068	-0.027	39.288	0.000	0.000	0.000	0.000	0.000
369	A	408	GLU	-1	-0.867	-0.940	38.725	-0.008	-0.008	0.000	0.000	0.000
370	A	409	GLU	-1	-0.836	-0.934	38.909	0.010	0.010	0.000	0.000	0.000
371	A	410	ALA	0	-0.032	-0.017	35.100	0.001	0.001	0.000	0.000	0.000
372	A	411	ALA	0	-0.037	-0.008	34.329	0.000	0.000	0.000	0.000	0.000
373	A	412	SER	0	0.054	0.018	34.341	0.000	0.000	0.000	0.000	0.000
374	A	413	TRP	0	0.053	0.032	30.028	0.001	0.001	0.000	0.000	0.000
375	A	414	MET	0	-0.025	-0.016	29.853	0.004	0.004	0.000	0.000	0.000
376	A	415	GLN	0	0.003	0.003	30.469	0.002	0.002	0.000	0.000	0.000
377	A	416	GLU	-1	-0.853	-0.950	31.483	0.012	0.012	0.000	0.000	0.000
378	A	417	GLN	0	-0.044	-0.026	28.275	0.008	0.008	0.000	0.000	0.000
379	A	418	ARG	1	0.841	0.892	23.265	0.044	0.044	0.000	0.000	0.000
380	A	419	ALA	0	-0.062	-0.031	27.052	-0.001	-0.001	0.000	0.000	0.000
381	A	420	SER	0	-0.066	-0.024	29.043	0.002	0.002	0.000	0.000	0.000
382	A	421	ALA	0	-0.021	0.007	24.248	0.008	0.008	0.000	0.000	0.000
383	A	422	TYR	0	-0.022	-0.010	19.419	-0.018	-0.018	0.000	0.000	0.000
384	A	423	VAL	0	0.019	0.008	19.853	0.010	0.010	0.000	0.000	0.000
385	A	424	LYS	1	0.897	0.935	17.204	-0.002	-0.002	0.000	0.000	0.000
386	A	425	ILE	0	0.050	0.032	16.122	0.003	0.003	0.000	0.000	0.000
387	A	426	LEU	0	-0.072	-0.024	10.434	0.019	0.019	0.000	0.000	0.000
388	A	427	SER	0	0.004	0.010	11.849	-0.046	-0.046	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:VAL)