FMO DATABASE

FMODB ID: 2JNMR

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	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	388
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5403483.787426
FMO2-HF: Nuclear repulsion	5251539.696359
FMO2-HF: Total energy	-151944.091067
FMO2-MP2: Total energy	-152385.104408

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.
0.128	1.937	-0.013	-0.72	-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 : -0.037 / 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	0.971	0.982	3.663	0.663	2.472	-0.013	-0.720	-1.075
4	A	28	VAL	0	0.017	0.015	5.620	0.308	0.308	0.000	0.000	0.000
5	A	29	ALA	0	0.032	0.025	9.224	-0.061	-0.061	0.000	0.000	0.000
6	A	30	ALA	0	0.001	-0.015	11.723	0.006	0.006	0.000	0.000	0.000
7	A	31	VAL	0	-0.035	-0.012	14.095	0.047	0.047	0.000	0.000	0.000
8	A	32	VAL	0	0.006	-0.003	15.968	-0.028	-0.028	0.000	0.000	0.000
9	A	33	ASN	0	-0.016	0.008	18.861	0.017	0.017	0.000	0.000	0.000
10	A	34	ASN	0	-0.054	-0.020	19.327	0.007	0.007	0.000	0.000	0.000
11	A	35	GLY	0	0.060	0.016	15.898	0.030	0.030	0.000	0.000	0.000
12	A	36	VAL	0	-0.051	-0.018	10.796	-0.034	-0.034	0.000	0.000	0.000
13	A	37	VAL	0	0.019	0.015	13.470	0.029	0.029	0.000	0.000	0.000
14	A	38	LEU	0	0.006	-0.001	7.563	-0.081	-0.081	0.000	0.000	0.000
15	A	39	GLU	-1	-0.753	-0.854	7.624	-0.532	-0.532	0.000	0.000	0.000
16	A	40	SER	0	-0.046	-0.046	7.532	-0.014	-0.014	0.000	0.000	0.000
17	A	41	ASP	-1	-0.908	-0.963	9.418	0.217	0.217	0.000	0.000	0.000
18	A	42	VAL	0	-0.042	-0.032	12.503	0.005	0.005	0.000	0.000	0.000
19	A	43	ASP	-1	-0.908	-0.947	11.014	-0.451	-0.451	0.000	0.000	0.000
20	A	44	GLY	0	-0.021	0.000	13.186	0.034	0.034	0.000	0.000	0.000
21	A	45	LEU	0	-0.006	-0.005	15.147	0.010	0.010	0.000	0.000	0.000
22	A	46	MET	0	0.012	0.021	15.827	0.021	0.021	0.000	0.000	0.000
23	A	47	GLN	0	0.022	-0.017	15.677	0.011	0.011	0.000	0.000	0.000
24	A	48	SER	0	-0.026	0.001	18.239	0.014	0.014	0.000	0.000	0.000
25	A	49	VAL	0	0.029	0.009	20.995	0.008	0.008	0.000	0.000	0.000
26	A	50	LYS	1	0.831	0.901	18.610	0.207	0.207	0.000	0.000	0.000
27	A	51	LEU	0	0.005	-0.003	20.618	0.007	0.007	0.000	0.000	0.000
28	A	52	ASN	0	-0.040	-0.027	23.883	0.010	0.010	0.000	0.000	0.000
29	A	53	ALA	0	0.016	0.019	25.696	0.005	0.005	0.000	0.000	0.000
30	A	54	ALA	0	0.034	0.016	26.285	0.005	0.005	0.000	0.000	0.000
31	A	55	GLN	0	-0.117	-0.051	27.829	0.007	0.007	0.000	0.000	0.000
32	A	56	ALA	0	0.033	0.011	29.757	0.007	0.007	0.000	0.000	0.000
33	A	57	ARG	1	0.817	0.915	31.251	0.054	0.054	0.000	0.000	0.000
34	A	58	GLN	0	-0.032	-0.018	29.886	0.008	0.008	0.000	0.000	0.000
35	A	59	GLN	0	-0.016	0.001	29.162	-0.011	-0.011	0.000	0.000	0.000
36	A	60	LEU	0	0.037	0.017	23.638	0.005	0.005	0.000	0.000	0.000
37	A	61	PRO	0	-0.025	-0.003	25.436	-0.002	-0.002	0.000	0.000	0.000
38	A	62	ASP	-1	-0.808	-0.894	24.065	-0.138	-0.138	0.000	0.000	0.000
39	A	63	ASP	-1	-0.774	-0.903	18.341	-0.215	-0.215	0.000	0.000	0.000
40	A	64	ALA	0	-0.040	0.001	19.735	-0.013	-0.013	0.000	0.000	0.000
41	A	65	THR	0	-0.003	-0.023	21.076	0.004	0.004	0.000	0.000	0.000
42	A	66	LEU	0	-0.026	-0.008	20.756	0.010	0.010	0.000	0.000	0.000
43	A	67	ARG	1	0.839	0.876	12.066	0.374	0.374	0.000	0.000	0.000
44	A	68	HIS	0	-0.002	0.015	18.968	0.000	0.000	0.000	0.000	0.000
45	A	69	GLN	0	-0.001	-0.001	21.125	0.016	0.016	0.000	0.000	0.000
46	A	70	ILE	0	-0.020	-0.009	17.336	0.018	0.018	0.000	0.000	0.000
47	A	71	MET	0	0.000	-0.005	15.478	0.007	0.007	0.000	0.000	0.000
48	A	72	GLU	-1	-0.817	-0.891	18.974	-0.004	-0.004	0.000	0.000	0.000
49	A	73	ARG	1	0.835	0.912	22.091	0.006	0.006	0.000	0.000	0.000
50	A	74	LEU	0	0.036	0.009	15.790	0.019	0.019	0.000	0.000	0.000
51	A	75	ILE	0	-0.040	-0.030	18.897	0.030	0.030	0.000	0.000	0.000
52	A	76	MET	0	0.005	0.011	20.317	0.022	0.022	0.000	0.000	0.000
53	A	77	ASP	-1	-0.827	-0.914	21.115	0.051	0.051	0.000	0.000	0.000
54	A	78	GLN	0	-0.007	0.010	16.626	0.034	0.034	0.000	0.000	0.000
55	A	79	ILE	0	-0.014	-0.007	20.263	0.016	0.016	0.000	0.000	0.000
56	A	80	ILE	0	-0.051	-0.012	23.239	0.009	0.009	0.000	0.000	0.000
57	A	81	LEU	0	0.036	0.021	20.091	0.006	0.006	0.000	0.000	0.000
58	A	82	GLN	0	-0.019	-0.036	18.714	-0.002	-0.002	0.000	0.000	0.000
59	A	83	MET	0	-0.063	-0.015	22.845	0.000	0.000	0.000	0.000	0.000
60	A	84	GLY	0	0.080	0.013	25.954	-0.004	-0.004	0.000	0.000	0.000
61	A	85	GLN	0	-0.045	-0.009	21.343	0.011	0.011	0.000	0.000	0.000
62	A	86	LYS	1	0.995	0.995	25.417	-0.093	-0.093	0.000	0.000	0.000
63	A	87	MET	0	-0.124	-0.032	27.649	-0.002	-0.002	0.000	0.000	0.000
64	A	88	GLY	0	-0.002	-0.017	28.826	-0.005	-0.005	0.000	0.000	0.000
65	A	89	VAL	0	-0.032	0.006	28.494	-0.006	-0.006	0.000	0.000	0.000
66	A	90	LYS	1	0.882	0.929	27.771	-0.108	-0.108	0.000	0.000	0.000
67	A	91	ILE	0	0.033	0.023	27.676	-0.007	-0.007	0.000	0.000	0.000
68	A	92	SER	0	-0.010	-0.025	28.771	0.013	0.013	0.000	0.000	0.000
69	A	93	ASP	-1	-0.762	-0.881	27.632	0.130	0.130	0.000	0.000	0.000
70	A	94	GLU	-1	-0.843	-0.897	30.312	0.071	0.071	0.000	0.000	0.000
71	A	95	GLN	0	0.032	0.012	31.710	-0.001	-0.001	0.000	0.000	0.000
72	A	96	LEU	0	-0.020	-0.020	25.404	-0.004	-0.004	0.000	0.000	0.000
73	A	97	ASP	-1	-0.814	-0.896	30.041	0.082	0.082	0.000	0.000	0.000
74	A	98	GLN	0	-0.016	0.002	31.657	-0.006	-0.006	0.000	0.000	0.000
75	A	99	ALA	0	0.023	0.006	30.239	-0.006	-0.006	0.000	0.000	0.000
76	A	100	ILE	0	0.012	0.002	26.300	-0.005	-0.005	0.000	0.000	0.000
77	A	101	ALA	0	0.002	0.002	30.211	-0.007	-0.007	0.000	0.000	0.000
78	A	102	ASN	0	-0.056	-0.030	33.734	-0.009	-0.009	0.000	0.000	0.000
79	A	103	ILE	0	0.004	0.017	27.974	-0.005	-0.005	0.000	0.000	0.000
80	A	104	ALA	0	0.057	0.013	32.038	-0.006	-0.006	0.000	0.000	0.000
81	A	105	LYS	1	0.940	0.970	33.295	-0.025	-0.025	0.000	0.000	0.000
82	A	106	GLN	0	-0.071	-0.035	34.211	-0.003	-0.003	0.000	0.000	0.000
83	A	107	ASN	0	-0.064	-0.038	31.526	-0.008	-0.008	0.000	0.000	0.000
84	A	108	ASN	0	-0.072	-0.023	34.694	-0.001	-0.001	0.000	0.000	0.000
85	A	109	MET	0	-0.033	-0.001	31.976	-0.002	-0.002	0.000	0.000	0.000
86	A	110	THR	0	0.017	0.002	36.039	0.001	0.001	0.000	0.000	0.000
87	A	111	LEU	0	0.053	0.012	31.167	0.000	0.000	0.000	0.000	0.000
88	A	112	ASP	-1	-0.831	-0.918	32.004	0.039	0.039	0.000	0.000	0.000
89	A	113	GLN	0	-0.018	-0.013	32.338	0.001	0.001	0.000	0.000	0.000
90	A	114	MET	0	0.005	0.020	28.839	-0.002	-0.002	0.000	0.000	0.000
91	A	115	ARG	1	0.914	0.957	26.379	-0.075	-0.075	0.000	0.000	0.000
92	A	116	SER	0	-0.020	-0.009	27.467	0.003	0.003	0.000	0.000	0.000
93	A	117	ARG	1	0.987	1.004	27.561	0.000	0.000	0.000	0.000	0.000
94	A	118	LEU	0	-0.010	-0.002	23.581	-0.003	-0.003	0.000	0.000	0.000
95	A	119	ALA	0	-0.021	-0.017	23.687	0.000	0.000	0.000	0.000	0.000
96	A	120	TYR	0	-0.079	-0.031	24.231	-0.003	-0.003	0.000	0.000	0.000
97	A	121	ASP	-1	-0.906	-0.964	22.951	-0.015	-0.015	0.000	0.000	0.000
98	A	122	GLY	0	-0.009	0.012	20.327	-0.010	-0.010	0.000	0.000	0.000
99	A	123	LEU	0	-0.055	-0.018	18.089	0.019	0.019	0.000	0.000	0.000
100	A	124	ASN	0	0.019	0.010	17.165	-0.009	-0.009	0.000	0.000	0.000
101	A	125	TYR	0	0.094	0.017	19.584	0.011	0.011	0.000	0.000	0.000
102	A	126	ASN	0	0.034	0.013	20.275	-0.015	-0.015	0.000	0.000	0.000
103	A	127	THR	0	0.019	0.009	15.417	0.006	0.006	0.000	0.000	0.000
104	A	128	TYR	0	0.069	0.036	18.279	0.002	0.002	0.000	0.000	0.000
105	A	129	ARG	1	0.832	0.890	20.934	-0.116	-0.116	0.000	0.000	0.000
106	A	130	ASN	0	-0.034	-0.023	18.162	-0.003	-0.003	0.000	0.000	0.000
107	A	131	GLN	0	0.029	0.023	16.886	0.000	0.000	0.000	0.000	0.000
108	A	132	ILE	0	0.044	0.017	20.512	-0.011	-0.011	0.000	0.000	0.000
109	A	133	ARG	1	0.794	0.884	23.084	-0.157	-0.157	0.000	0.000	0.000
110	A	134	LYS	1	0.913	0.955	16.041	-0.220	-0.220	0.000	0.000	0.000
111	A	135	GLU	-1	-0.905	-0.953	22.563	0.050	0.050	0.000	0.000	0.000
112	A	136	MET	0	-0.056	-0.021	24.860	-0.012	-0.012	0.000	0.000	0.000
113	A	137	ILE	0	-0.004	0.002	24.119	-0.007	-0.007	0.000	0.000	0.000
114	A	138	ILE	0	0.014	0.022	22.495	-0.006	-0.006	0.000	0.000	0.000
115	A	139	SER	0	-0.015	-0.027	26.943	-0.011	-0.011	0.000	0.000	0.000
116	A	140	GLU	-1	-0.970	-0.984	30.123	0.070	0.070	0.000	0.000	0.000
117	A	141	VAL	0	0.024	0.020	28.183	-0.006	-0.006	0.000	0.000	0.000
118	A	142	ARG	1	0.951	0.990	30.058	-0.045	-0.045	0.000	0.000	0.000
119	A	143	ASN	0	-0.026	-0.015	31.777	-0.009	-0.009	0.000	0.000	0.000
120	A	144	ASN	0	-0.071	-0.040	34.438	-0.006	-0.006	0.000	0.000	0.000
121	A	145	GLU	-1	-0.837	-0.937	32.240	0.055	0.055	0.000	0.000	0.000
122	A	146	VAL	0	0.000	0.016	34.626	-0.004	-0.004	0.000	0.000	0.000
123	A	147	ARG	1	0.922	0.942	37.043	-0.035	-0.035	0.000	0.000	0.000
124	A	148	ARG	1	0.887	0.957	38.100	-0.050	-0.050	0.000	0.000	0.000
125	A	149	ARG	1	0.805	0.879	37.208	-0.027	-0.027	0.000	0.000	0.000
126	A	150	ILE	0	-0.040	0.004	40.680	-0.003	-0.003	0.000	0.000	0.000
127	A	151	THR	0	0.012	0.015	43.309	0.001	0.001	0.000	0.000	0.000
128	A	152	ILE	0	-0.042	-0.030	46.562	-0.002	-0.002	0.000	0.000	0.000
129	A	153	LEU	0	0.026	0.021	49.970	0.000	0.000	0.000	0.000	0.000
130	A	154	PRO	0	0.051	0.002	52.413	0.000	0.000	0.000	0.000	0.000
131	A	155	GLN	0	-0.057	-0.033	56.062	-0.002	-0.002	0.000	0.000	0.000
132	A	156	GLU	-1	-0.824	-0.881	50.827	0.011	0.011	0.000	0.000	0.000
133	A	157	VAL	0	0.015	-0.006	53.558	-0.001	-0.001	0.000	0.000	0.000
134	A	158	GLU	-1	-0.822	-0.907	56.038	0.012	0.012	0.000	0.000	0.000
135	A	159	SER	0	0.012	-0.001	58.032	-0.001	-0.001	0.000	0.000	0.000
136	A	160	LEU	0	-0.054	-0.024	53.888	-0.001	-0.001	0.000	0.000	0.000
137	A	161	ALA	0	-0.048	-0.034	57.877	-0.001	-0.001	0.000	0.000	0.000
138	A	162	GLN	0	-0.030	0.006	60.185	0.000	0.000	0.000	0.000	0.000
139	A	163	GLN	0	-0.076	-0.033	56.889	-0.001	-0.001	0.000	0.000	0.000
140	A	164	VAL	0	-0.007	0.011	61.191	0.000	0.000	0.000	0.000	0.000
141	A	172	THR	0	-0.016	-0.015	53.466	0.000	0.000	0.000	0.000	0.000
142	A	173	GLU	-1	-0.850	-0.914	48.816	-0.001	-0.001	0.000	0.000	0.000
143	A	174	LEU	0	0.052	0.001	46.947	-0.001	-0.001	0.000	0.000	0.000
144	A	175	ASN	0	-0.016	-0.005	41.209	0.000	0.000	0.000	0.000	0.000
145	A	176	LEU	0	-0.001	0.001	42.138	-0.002	-0.002	0.000	0.000	0.000
146	A	177	SER	0	0.050	0.031	36.757	0.002	0.002	0.000	0.000	0.000
147	A	178	HIS	0	-0.067	-0.059	36.376	0.001	0.001	0.000	0.000	0.000
148	A	179	ILE	0	-0.003	0.006	34.436	-0.002	-0.002	0.000	0.000	0.000
149	A	180	LEU	0	-0.059	-0.030	34.353	0.003	0.003	0.000	0.000	0.000
150	A	181	ILE	0	0.049	0.027	34.011	-0.002	-0.002	0.000	0.000	0.000
151	A	182	PRO	0	-0.007	-0.015	31.472	0.003	0.003	0.000	0.000	0.000
152	A	183	LEU	0	-0.004	-0.012	34.751	-0.003	-0.003	0.000	0.000	0.000
153	A	184	PRO	0	-0.043	-0.002	35.360	0.002	0.002	0.000	0.000	0.000
154	A	185	GLU	-1	-0.809	-0.897	37.043	0.008	0.008	0.000	0.000	0.000
155	A	186	ASN	0	-0.157	-0.081	40.055	0.000	0.000	0.000	0.000	0.000
156	A	187	PRO	0	-0.006	0.014	39.196	0.000	0.000	0.000	0.000	0.000
157	A	188	THR	0	0.007	-0.026	39.747	0.000	0.000	0.000	0.000	0.000
158	A	189	SER	0	0.024	-0.007	41.593	-0.001	-0.001	0.000	0.000	0.000
159	A	190	ASP	-1	-0.847	-0.906	39.475	-0.015	-0.015	0.000	0.000	0.000
160	A	191	GLN	0	0.041	0.023	35.095	-0.001	-0.001	0.000	0.000	0.000
161	A	192	VAL	0	-0.006	-0.010	38.570	-0.002	-0.002	0.000	0.000	0.000
162	A	193	ASN	0	-0.003	-0.003	41.263	0.000	0.000	0.000	0.000	0.000
163	A	194	GLU	-1	-0.877	-0.924	34.937	-0.038	-0.038	0.000	0.000	0.000
164	A	195	ALA	0	0.042	0.026	37.171	-0.002	-0.002	0.000	0.000	0.000
165	A	196	GLU	-1	-0.844	-0.913	38.138	-0.018	-0.018	0.000	0.000	0.000
166	A	197	SER	0	-0.039	-0.026	39.532	-0.001	-0.001	0.000	0.000	0.000
167	A	198	GLN	0	-0.023	-0.027	32.899	-0.003	-0.003	0.000	0.000	0.000
168	A	199	ALA	0	0.008	-0.001	37.555	-0.002	-0.002	0.000	0.000	0.000
169	A	200	ARG	1	0.824	0.887	39.250	0.019	0.019	0.000	0.000	0.000
170	A	201	ALA	0	0.048	0.029	38.381	0.000	0.000	0.000	0.000	0.000
171	A	202	ILE	0	0.001	0.011	34.681	-0.002	-0.002	0.000	0.000	0.000
172	A	203	VAL	0	-0.011	-0.022	38.688	0.000	0.000	0.000	0.000	0.000
173	A	204	ASP	-1	-0.913	-0.942	42.084	-0.032	-0.032	0.000	0.000	0.000
174	A	205	GLN	0	0.000	-0.028	36.509	-0.003	-0.003	0.000	0.000	0.000
175	A	206	ALA	0	-0.053	-0.014	40.080	-0.001	-0.001	0.000	0.000	0.000
176	A	207	ARG	1	0.876	0.922	41.055	0.023	0.023	0.000	0.000	0.000
177	A	208	ASN	0	-0.112	-0.032	42.655	0.002	0.002	0.000	0.000	0.000
178	A	209	GLY	0	0.002	-0.012	42.506	-0.002	-0.002	0.000	0.000	0.000
179	A	210	ALA	0	-0.025	0.005	37.082	-0.002	-0.002	0.000	0.000	0.000
180	A	211	ASP	-1	-0.858	-0.934	34.566	-0.051	-0.051	0.000	0.000	0.000
181	A	212	PHE	0	0.054	-0.002	35.224	-0.002	-0.002	0.000	0.000	0.000
182	A	213	GLY	0	0.060	0.044	33.865	0.001	0.001	0.000	0.000	0.000
183	A	214	LYS	1	0.909	0.942	29.971	0.069	0.069	0.000	0.000	0.000
184	A	215	LEU	0	-0.018	-0.007	30.634	-0.004	-0.004	0.000	0.000	0.000
185	A	216	ALA	0	0.022	0.009	32.036	0.000	0.000	0.000	0.000	0.000
186	A	217	ILE	0	-0.036	-0.017	26.245	0.000	0.000	0.000	0.000	0.000
187	A	218	ALA	0	-0.031	-0.015	27.253	-0.005	-0.005	0.000	0.000	0.000
188	A	219	HIS	0	-0.037	-0.023	28.468	-0.004	-0.004	0.000	0.000	0.000
189	A	220	SER	0	-0.057	-0.021	30.760	0.005	0.005	0.000	0.000	0.000
190	A	221	ALA	0	0.050	0.022	29.798	-0.003	-0.003	0.000	0.000	0.000
191	A	222	ASP	-1	-0.871	-0.908	30.787	-0.011	-0.011	0.000	0.000	0.000
192	A	223	GLN	0	0.032	-0.004	27.842	-0.005	-0.005	0.000	0.000	0.000
193	A	224	GLN	0	-0.051	-0.032	29.507	0.001	0.001	0.000	0.000	0.000
194	A	225	ALA	0	0.064	0.059	28.767	-0.004	-0.004	0.000	0.000	0.000
195	A	226	LEU	0	-0.003	-0.018	23.308	-0.004	-0.004	0.000	0.000	0.000
196	A	227	ASN	0	-0.040	-0.012	27.174	-0.008	-0.008	0.000	0.000	0.000
197	A	228	GLY	0	0.046	0.024	29.822	0.004	0.004	0.000	0.000	0.000
198	A	229	GLY	0	0.053	0.022	32.022	0.001	0.001	0.000	0.000	0.000
199	A	230	GLN	0	-0.091	-0.021	33.104	0.004	0.004	0.000	0.000	0.000
200	A	231	MET	0	0.001	0.008	35.678	0.003	0.003	0.000	0.000	0.000
201	A	232	GLY	0	0.013	0.015	38.339	0.002	0.002	0.000	0.000	0.000
202	A	233	TRP	0	-0.047	-0.034	40.379	0.000	0.000	0.000	0.000	0.000
203	A	234	GLY	0	0.035	0.018	43.626	0.002	0.002	0.000	0.000	0.000
204	A	235	ARG	1	0.819	0.892	45.888	-0.002	-0.002	0.000	0.000	0.000
205	A	236	ILE	0	0.048	0.020	48.419	0.001	0.001	0.000	0.000	0.000
206	A	237	GLN	0	0.017	0.010	50.188	0.000	0.000	0.000	0.000	0.000
207	A	238	GLU	-1	-0.919	-0.954	46.633	0.007	0.007	0.000	0.000	0.000
208	A	239	LEU	0	0.040	0.034	44.176	0.001	0.001	0.000	0.000	0.000
209	A	240	PRO	0	0.025	-0.002	43.905	0.001	0.001	0.000	0.000	0.000
210	A	241	GLY	0	0.069	0.027	47.148	-0.001	-0.001	0.000	0.000	0.000
211	A	242	ILE	0	-0.023	-0.008	44.881	-0.001	-0.001	0.000	0.000	0.000
212	A	243	PHE	0	-0.004	-0.006	42.436	-0.002	-0.002	0.000	0.000	0.000
213	A	244	ALA	0	0.014	0.004	48.305	-0.001	-0.001	0.000	0.000	0.000
214	A	245	GLN	0	0.007	0.011	51.228	-0.001	-0.001	0.000	0.000	0.000
215	A	246	ALA	0	0.059	0.032	49.671	0.000	0.000	0.000	0.000	0.000
216	A	247	LEU	0	-0.036	-0.031	46.545	-0.001	-0.001	0.000	0.000	0.000
217	A	248	SER	0	-0.023	-0.010	50.758	0.000	0.000	0.000	0.000	0.000
218	A	249	THR	0	-0.033	-0.021	54.205	0.000	0.000	0.000	0.000	0.000
219	A	250	ALA	0	-0.057	-0.013	49.891	-0.001	-0.001	0.000	0.000	0.000
220	A	251	LYS	1	0.955	0.987	51.736	0.014	0.014	0.000	0.000	0.000
221	A	252	LYS	1	0.840	0.901	46.864	0.018	0.018	0.000	0.000	0.000
222	A	253	GLY	0	-0.014	-0.004	45.821	-0.001	-0.001	0.000	0.000	0.000
223	A	254	ASP	-1	-0.842	-0.908	45.891	-0.019	-0.019	0.000	0.000	0.000
224	A	255	ILE	0	-0.024	-0.007	42.111	0.000	0.000	0.000	0.000	0.000
225	A	256	VAL	0	-0.026	-0.018	44.994	0.001	0.001	0.000	0.000	0.000
226	A	257	GLY	0	-0.007	-0.010	44.894	-0.001	-0.001	0.000	0.000	0.000
227	A	258	PRO	0	0.032	0.015	42.478	0.001	0.001	0.000	0.000	0.000
228	A	259	ILE	0	-0.005	0.013	44.008	0.001	0.001	0.000	0.000	0.000
229	A	260	ARG	1	0.912	0.978	43.031	0.008	0.008	0.000	0.000	0.000
230	A	261	SER	0	-0.050	-0.042	42.090	0.001	0.001	0.000	0.000	0.000
231	A	262	GLY	0	0.022	0.012	42.653	-0.001	-0.001	0.000	0.000	0.000
232	A	263	VAL	0	-0.021	-0.007	36.508	0.001	0.001	0.000	0.000	0.000
233	A	264	GLY	0	0.016	0.024	37.402	-0.002	-0.002	0.000	0.000	0.000
234	A	265	PHE	0	-0.017	-0.024	38.696	0.001	0.001	0.000	0.000	0.000
235	A	266	HIS	1	0.795	0.882	38.748	0.006	0.006	0.000	0.000	0.000
236	A	267	ILE	0	0.045	0.032	38.400	0.000	0.000	0.000	0.000	0.000
237	A	268	LEU	0	-0.012	-0.001	40.004	0.000	0.000	0.000	0.000	0.000
238	A	269	LYS	1	0.974	1.008	40.291	0.031	0.031	0.000	0.000	0.000
239	A	270	VAL	0	-0.011	-0.012	42.545	0.001	0.001	0.000	0.000	0.000
240	A	271	ASN	0	-0.033	-0.028	39.391	-0.003	-0.003	0.000	0.000	0.000
241	A	272	ASP	-1	-0.823	-0.919	43.544	-0.018	-0.018	0.000	0.000	0.000
242	A	273	LEU	0	-0.015	-0.011	46.337	0.001	0.001	0.000	0.000	0.000
243	A	274	ARG	1	0.833	0.926	46.461	0.005	0.005	0.000	0.000	0.000
244	A	275	GLY	0	0.018	0.006	51.594	0.001	0.001	0.000	0.000	0.000
245	A	276	GLU	-1	-0.849	-0.913	53.267	-0.001	-0.001	0.000	0.000	0.000
246	A	277	SER	0	-0.036	-0.027	52.426	0.000	0.000	0.000	0.000	0.000
247	A	278	LYN	0	0.010	0.028	55.315	0.001	0.001	0.000	0.000	0.000
248	A	279	ASN	0	0.005	-0.012	57.633	0.000	0.000	0.000	0.000	0.000
249	A	280	ILE	0	0.015	-0.004	57.298	0.000	0.000	0.000	0.000	0.000
250	A	281	SER	0	0.004	0.012	61.053	0.000	0.000	0.000	0.000	0.000
251	A	282	VAL	0	0.012	0.018	63.091	0.000	0.000	0.000	0.000	0.000
252	A	283	THR	0	0.011	-0.004	65.710	0.000	0.000	0.000	0.000	0.000
253	A	284	GLU	-1	-0.825	-0.899	68.363	0.007	0.007	0.000	0.000	0.000
254	A	285	VAL	0	-0.040	-0.049	71.516	-0.001	-0.001	0.000	0.000	0.000
255	A	286	HIS	0	-0.060	-0.026	75.264	0.000	0.000	0.000	0.000	0.000
256	A	287	ALA	0	0.028	0.004	77.789	0.000	0.000	0.000	0.000	0.000
257	A	288	ARG	1	0.877	0.912	80.326	-0.005	-0.005	0.000	0.000	0.000
258	A	289	HIS	0	-0.065	-0.054	81.431	-0.001	-0.001	0.000	0.000	0.000
259	A	290	ILE	0	-0.013	-0.001	84.647	0.000	0.000	0.000	0.000	0.000
260	A	291	LEU	0	-0.064	-0.027	82.516	0.000	0.000	0.000	0.000	0.000
261	A	292	LEU	0	0.020	-0.004	86.249	0.000	0.000	0.000	0.000	0.000
262	A	293	LYS	1	0.883	0.969	82.165	-0.008	-0.008	0.000	0.000	0.000
263	A	294	PRO	0	0.031	0.025	86.651	0.000	0.000	0.000	0.000	0.000
264	A	295	SER	0	-0.050	-0.039	88.329	0.000	0.000	0.000	0.000	0.000
265	A	296	PRO	0	0.008	-0.013	89.712	0.000	0.000	0.000	0.000	0.000
266	A	297	ILE	0	-0.028	0.008	92.765	0.000	0.000	0.000	0.000	0.000
267	A	298	MET	0	-0.064	-0.009	91.091	0.000	0.000	0.000	0.000	0.000
268	A	299	THR	0	0.070	0.000	92.865	0.000	0.000	0.000	0.000	0.000
269	A	300	ASP	-1	-0.721	-0.863	89.316	0.005	0.005	0.000	0.000	0.000
270	A	301	GLU	-1	-0.827	-0.898	92.206	0.003	0.003	0.000	0.000	0.000
271	A	302	GLN	0	-0.007	0.014	95.426	0.000	0.000	0.000	0.000	0.000
272	A	303	ALA	0	-0.019	-0.014	91.044	0.000	0.000	0.000	0.000	0.000
273	A	304	ARG	1	0.757	0.869	91.768	-0.004	-0.004	0.000	0.000	0.000
274	A	305	VAL	0	0.043	0.019	93.314	0.000	0.000	0.000	0.000	0.000
275	A	306	LYS	1	0.838	0.946	94.981	-0.005	-0.005	0.000	0.000	0.000
276	A	307	LEU	0	0.008	0.002	89.605	0.000	0.000	0.000	0.000	0.000
277	A	308	GLU	-1	-0.807	-0.917	93.995	0.003	0.003	0.000	0.000	0.000
278	A	309	GLN	0	-0.055	-0.029	96.032	0.000	0.000	0.000	0.000	0.000
279	A	310	ILE	0	-0.057	-0.029	93.623	0.000	0.000	0.000	0.000	0.000
280	A	311	ALA	0	0.002	0.010	93.660	0.000	0.000	0.000	0.000	0.000
281	A	312	ALA	0	0.011	-0.003	95.025	0.000	0.000	0.000	0.000	0.000
282	A	313	ASP	-1	-0.863	-0.909	98.306	0.004	0.004	0.000	0.000	0.000
283	A	314	ILE	0	-0.024	-0.013	92.216	0.000	0.000	0.000	0.000	0.000
284	A	315	LYS	1	0.879	0.945	92.706	-0.003	-0.003	0.000	0.000	0.000
285	A	316	SER	0	-0.052	-0.042	97.107	0.000	0.000	0.000	0.000	0.000
286	A	317	GLY	0	0.006	0.008	99.227	0.000	0.000	0.000	0.000	0.000
287	A	318	LYS	1	0.911	0.979	100.328	-0.004	-0.004	0.000	0.000	0.000
288	A	319	THR	0	0.002	-0.008	96.400	0.000	0.000	0.000	0.000	0.000
289	A	320	THR	0	0.035	0.025	93.597	0.000	0.000	0.000	0.000	0.000
290	A	321	PHE	0	0.093	0.030	86.688	0.000	0.000	0.000	0.000	0.000
291	A	322	ALA	0	0.011	-0.004	89.018	0.000	0.000	0.000	0.000	0.000
292	A	323	ALA	0	-0.063	-0.024	90.067	0.000	0.000	0.000	0.000	0.000
293	A	324	ALA	0	0.078	0.026	92.685	0.000	0.000	0.000	0.000	0.000
294	A	325	ALA	0	-0.005	0.016	87.426	0.000	0.000	0.000	0.000	0.000
295	A	326	LYS	1	0.845	0.925	88.050	-0.007	-0.007	0.000	0.000	0.000
296	A	327	GLU	-1	-0.932	-0.963	89.878	0.006	0.006	0.000	0.000	0.000
297	A	328	PHE	0	0.022	-0.009	91.611	0.000	0.000	0.000	0.000	0.000
298	A	329	SER	0	-0.013	0.014	85.280	0.000	0.000	0.000	0.000	0.000
299	A	330	GLN	0	-0.029	-0.024	86.516	0.000	0.000	0.000	0.000	0.000
300	A	331	ASP	-1	-0.789	-0.876	80.345	0.008	0.008	0.000	0.000	0.000
301	A	332	PRO	0	0.050	0.040	81.274	0.000	0.000	0.000	0.000	0.000
302	A	333	GLY	0	-0.025	-0.007	79.121	0.000	0.000	0.000	0.000	0.000
303	A	334	SER	0	0.016	-0.031	79.598	0.000	0.000	0.000	0.000	0.000
304	A	335	ALA	0	0.018	0.017	81.943	0.000	0.000	0.000	0.000	0.000
305	A	336	ASN	0	-0.016	-0.024	84.170	0.000	0.000	0.000	0.000	0.000
306	A	337	GLN	0	-0.073	-0.031	78.571	0.000	0.000	0.000	0.000	0.000
307	A	338	GLY	0	-0.014	0.003	83.954	0.000	0.000	0.000	0.000	0.000
308	A	339	GLY	0	0.032	-0.008	84.357	0.000	0.000	0.000	0.000	0.000
309	A	340	ASP	-1	-0.883	-0.917	80.019	0.006	0.006	0.000	0.000	0.000
310	A	341	LEU	0	-0.001	0.000	77.367	0.000	0.000	0.000	0.000	0.000
311	A	342	GLY	0	-0.015	0.008	75.994	0.000	0.000	0.000	0.000	0.000
312	A	343	TRP	0	-0.055	-0.040	72.652	0.000	0.000	0.000	0.000	0.000
313	A	344	ALA	0	0.043	0.023	71.109	0.001	0.001	0.000	0.000	0.000
314	A	345	THR	0	0.004	0.002	66.908	0.000	0.000	0.000	0.000	0.000
315	A	346	PRO	0	0.038	0.013	70.234	0.000	0.000	0.000	0.000	0.000
316	A	347	ASP	-1	-0.869	-0.940	67.689	0.006	0.006	0.000	0.000	0.000
317	A	348	ILE	0	-0.022	-0.006	66.948	0.000	0.000	0.000	0.000	0.000
318	A	349	PHE	0	-0.012	0.010	70.580	0.000	0.000	0.000	0.000	0.000
319	A	350	ASP	-1	-0.743	-0.869	73.431	0.006	0.006	0.000	0.000	0.000
320	A	351	PRO	0	-0.003	-0.014	74.144	0.000	0.000	0.000	0.000	0.000
321	A	352	ALA	0	0.060	0.043	75.866	0.000	0.000	0.000	0.000	0.000
322	A	353	PHE	0	-0.009	-0.013	77.878	0.000	0.000	0.000	0.000	0.000
323	A	354	ARG	1	0.855	0.931	71.685	-0.006	-0.006	0.000	0.000	0.000
324	A	355	ASP	-1	-0.814	-0.895	76.811	0.003	0.003	0.000	0.000	0.000
325	A	356	ALA	0	-0.024	-0.011	78.884	0.000	0.000	0.000	0.000	0.000
326	A	357	LEU	0	-0.021	-0.010	76.515	0.000	0.000	0.000	0.000	0.000
327	A	358	THR	0	-0.035	-0.020	77.080	0.000	0.000	0.000	0.000	0.000
328	A	359	ARG	1	0.733	0.861	79.056	-0.003	-0.003	0.000	0.000	0.000
329	A	360	LEU	0	-0.012	0.003	82.023	0.000	0.000	0.000	0.000	0.000
330	A	361	ASN	0	-0.056	-0.037	82.524	0.000	0.000	0.000	0.000	0.000
331	A	362	LYS	1	0.922	0.934	78.555	-0.003	-0.003	0.000	0.000	0.000
332	A	363	GLY	0	-0.024	-0.012	83.877	0.000	0.000	0.000	0.000	0.000
333	A	364	GLN	0	-0.022	0.021	86.280	0.000	0.000	0.000	0.000	0.000
334	A	365	MET	0	-0.029	-0.018	86.703	0.000	0.000	0.000	0.000	0.000
335	A	366	SER	0	-0.002	0.008	85.860	0.000	0.000	0.000	0.000	0.000
336	A	367	ALA	0	-0.031	-0.012	88.011	0.000	0.000	0.000	0.000	0.000
337	A	368	PRO	0	0.022	-0.001	88.499	0.000	0.000	0.000	0.000	0.000
338	A	369	VAL	0	-0.032	-0.017	83.099	0.000	0.000	0.000	0.000	0.000
339	A	370	HIS	0	-0.025	-0.023	85.292	0.000	0.000	0.000	0.000	0.000
340	A	371	SER	0	-0.013	-0.023	80.060	0.000	0.000	0.000	0.000	0.000
341	A	372	SER	0	-0.047	-0.047	77.514	0.000	0.000	0.000	0.000	0.000
342	A	373	PHE	0	-0.024	-0.011	75.116	0.000	0.000	0.000	0.000	0.000
343	A	374	GLY	0	-0.013	-0.026	81.235	0.000	0.000	0.000	0.000	0.000
344	A	375	TRP	0	0.007	0.010	84.641	0.000	0.000	0.000	0.000	0.000
345	A	376	HIS	0	0.068	0.031	82.244	0.000	0.000	0.000	0.000	0.000
346	A	377	LEU	0	-0.048	0.002	86.727	0.000	0.000	0.000	0.000	0.000
347	A	378	ILE	0	0.032	0.006	81.591	0.000	0.000	0.000	0.000	0.000
348	A	379	GLU	-1	-0.812	-0.885	84.567	0.004	0.004	0.000	0.000	0.000
349	A	380	LEU	0	0.003	0.014	78.886	0.000	0.000	0.000	0.000	0.000
350	A	381	LEU	0	-0.016	-0.010	81.470	0.000	0.000	0.000	0.000	0.000
351	A	382	ASP	-1	-0.811	-0.906	78.832	0.003	0.003	0.000	0.000	0.000
352	A	383	THR	0	-0.087	-0.043	74.514	0.000	0.000	0.000	0.000	0.000
353	A	384	ARG	1	0.835	0.920	70.821	-0.006	-0.006	0.000	0.000	0.000
354	A	385	ASN	0	-0.034	-0.023	67.614	0.000	0.000	0.000	0.000	0.000
355	A	386	VAL	0	0.028	0.028	63.595	0.000	0.000	0.000	0.000	0.000
356	A	395	ASP	-1	-0.828	-0.917	53.955	0.014	0.014	0.000	0.000	0.000
357	A	396	ARG	1	0.866	0.911	49.407	-0.009	-0.009	0.000	0.000	0.000
358	A	397	ALA	0	0.042	0.017	52.025	0.000	0.000	0.000	0.000	0.000
359	A	398	TYR	0	0.093	0.038	52.856	0.000	0.000	0.000	0.000	0.000
360	A	399	ARG	1	0.893	0.950	44.440	-0.015	-0.015	0.000	0.000	0.000
361	A	400	MET	0	0.004	-0.008	47.903	0.000	0.000	0.000	0.000	0.000
362	A	401	LEU	0	-0.016	0.016	48.159	-0.001	-0.001	0.000	0.000	0.000
363	A	402	MET	0	0.051	0.014	46.309	0.000	0.000	0.000	0.000	0.000
364	A	403	ASN	0	-0.056	-0.016	43.240	0.000	0.000	0.000	0.000	0.000
365	A	404	ARG	1	0.892	0.942	43.232	-0.005	-0.005	0.000	0.000	0.000
366	A	405	LYS	1	0.819	0.887	43.655	-0.014	-0.014	0.000	0.000	0.000
367	A	406	PHE	0	-0.030	-0.008	36.414	0.000	0.000	0.000	0.000	0.000
368	A	407	SER	0	-0.024	-0.008	39.268	0.000	0.000	0.000	0.000	0.000
369	A	408	GLU	-1	-0.838	-0.909	38.725	0.003	0.003	0.000	0.000	0.000
370	A	409	GLU	-1	-0.820	-0.913	38.859	0.020	0.020	0.000	0.000	0.000
371	A	410	ALA	0	-0.022	-0.015	35.052	0.002	0.002	0.000	0.000	0.000
372	A	411	ALA	0	-0.046	-0.016	34.276	0.001	0.001	0.000	0.000	0.000
373	A	412	SER	0	0.053	0.023	34.295	0.000	0.000	0.000	0.000	0.000
374	A	413	TRP	0	0.047	0.032	29.882	0.002	0.002	0.000	0.000	0.000
375	A	414	MET	0	-0.012	-0.008	29.900	0.004	0.004	0.000	0.000	0.000
376	A	415	GLN	0	0.002	0.003	30.425	0.002	0.002	0.000	0.000	0.000
377	A	416	GLU	-1	-0.787	-0.904	31.451	0.025	0.025	0.000	0.000	0.000
378	A	417	GLN	0	-0.033	-0.020	28.270	0.007	0.007	0.000	0.000	0.000
379	A	418	ARG	1	0.827	0.892	23.746	0.014	0.014	0.000	0.000	0.000
380	A	419	ALA	0	-0.054	-0.024	27.075	-0.001	-0.001	0.000	0.000	0.000
381	A	420	SER	0	-0.060	-0.031	29.210	0.001	0.001	0.000	0.000	0.000
382	A	421	ALA	0	-0.030	0.004	24.225	0.007	0.007	0.000	0.000	0.000
383	A	422	TYR	0	0.003	-0.004	19.374	-0.017	-0.017	0.000	0.000	0.000
384	A	423	VAL	0	0.026	0.005	19.928	0.011	0.011	0.000	0.000	0.000
385	A	424	LYS	1	0.872	0.935	17.681	-0.021	-0.021	0.000	0.000	0.000
386	A	425	ILE	0	0.062	0.034	16.205	0.005	0.005	0.000	0.000	0.000
387	A	426	LEU	0	-0.046	-0.006	10.762	0.006	0.006	0.000	0.000	0.000
388	A	427	SER	0	-0.027	-0.010	12.486	-0.070	-0.070	0.000	0.000	0.000

Top

Graph

Manual

About

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