FMO DATABASE

FMODB ID: P2NGR

Calculation Name: 1ES5-A-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ES5

Chain ID: A

ChEMBL ID:

UniProt ID: P39042

Base Structure: X-ray

Registration Date: 2018-06-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	381
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3731129.314102
FMO2-HF: Nuclear repulsion	3625689.702888
FMO2-HF: Total energy	-105439.611214
FMO2-MP2: Total energy	-105742.770515

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:2:ACE)

Summations of interaction energy for fragment #1(A:2:ACE)

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.
2.884	3.85	0.033	-0.397	-0.602	0

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.036

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	4	PRO	0	-0.026	0.026	3.874	0.938	1.595	-0.009	-0.282	-0.366
4	A	5	THR	0	0.055	0.036	6.834	-0.102	-0.102	0.000	0.000	0.000
5	A	6	ILE	0	-0.051	-0.025	9.679	0.060	0.060	0.000	0.000	0.000
6	A	7	ALA	0	0.016	0.002	13.112	0.005	0.005	0.000	0.000	0.000
7	A	8	ALA	0	-0.004	-0.002	16.624	0.012	0.012	0.000	0.000	0.000
8	A	9	VAL	0	0.017	0.023	16.374	-0.040	-0.040	0.000	0.000	0.000
9	A	10	GLY	0	0.034	0.022	17.890	-0.008	-0.008	0.000	0.000	0.000
10	A	11	GLY	0	-0.010	-0.017	15.004	0.015	0.015	0.000	0.000	0.000
11	A	12	TYR	0	-0.045	-0.052	14.644	-0.022	-0.022	0.000	0.000	0.000
12	A	13	ALA	0	0.041	0.023	12.940	0.039	0.039	0.000	0.000	0.000
13	A	14	MET	0	-0.008	0.015	14.315	-0.049	-0.049	0.000	0.000	0.000
14	A	15	ASN	0	0.109	0.073	15.957	0.035	0.035	0.000	0.000	0.000
15	A	16	ASN	0	0.020	-0.011	17.242	0.002	0.002	0.000	0.000	0.000
16	A	17	GLY	0	-0.028	0.000	20.677	0.011	0.011	0.000	0.000	0.000
17	A	18	THR	0	0.034	-0.010	17.898	0.001	0.001	0.000	0.000	0.000
18	A	19	GLY	0	0.012	0.014	20.044	0.006	0.006	0.000	0.000	0.000
19	A	20	THR	0	-0.031	-0.011	14.176	-0.010	-0.010	0.000	0.000	0.000
20	A	21	THR	0	-0.003	-0.005	12.756	0.002	0.002	0.000	0.000	0.000
21	A	22	LEU	0	0.006	0.013	10.858	-0.010	-0.010	0.000	0.000	0.000
22	A	23	TYR	0	0.027	0.020	8.191	-0.211	-0.211	0.000	0.000	0.000
23	A	24	THR	0	-0.020	-0.012	10.644	0.165	0.165	0.000	0.000	0.000
24	A	25	LYS	1	0.909	0.963	11.589	0.232	0.232	0.000	0.000	0.000
25	A	26	ALA	0	0.060	0.039	14.045	0.047	0.047	0.000	0.000	0.000
26	A	27	ALA	0	0.026	0.004	16.142	0.028	0.028	0.000	0.000	0.000
27	A	28	ASP	-1	-0.757	-0.857	18.001	-0.218	-0.218	0.000	0.000	0.000
28	A	29	THR	0	-0.035	-0.006	21.044	0.017	0.017	0.000	0.000	0.000
29	A	30	ARG	1	0.937	0.966	22.853	0.103	0.103	0.000	0.000	0.000
30	A	31	ARG	1	0.919	0.963	20.196	0.185	0.185	0.000	0.000	0.000
31	A	32	SER	0	0.063	0.023	26.387	0.004	0.004	0.000	0.000	0.000
32	A	33	THR	0	0.051	0.032	26.768	-0.007	-0.007	0.000	0.000	0.000
33	A	34	GLY	0	0.013	0.032	27.855	-0.003	-0.003	0.000	0.000	0.000
34	A	35	SER	0	-0.008	-0.039	30.160	0.002	0.002	0.000	0.000	0.000
35	A	36	THR	0	-0.028	-0.012	25.214	0.002	0.002	0.000	0.000	0.000
36	A	37	THR	0	0.038	0.008	28.483	-0.002	-0.002	0.000	0.000	0.000
37	A	38	LYS	1	0.811	0.871	31.200	0.066	0.066	0.000	0.000	0.000
38	A	39	ILE	0	-0.006	0.003	26.424	0.005	0.005	0.000	0.000	0.000
39	A	40	MET	0	-0.007	0.012	30.817	0.003	0.003	0.000	0.000	0.000
40	A	41	THR	0	-0.012	-0.015	32.755	0.003	0.003	0.000	0.000	0.000
41	A	42	ALA	0	0.018	0.002	33.410	0.004	0.004	0.000	0.000	0.000
42	A	43	LYS	1	0.826	0.905	31.369	0.088	0.088	0.000	0.000	0.000
43	A	44	VAL	0	0.040	0.016	34.543	0.003	0.003	0.000	0.000	0.000
44	A	45	VAL	0	0.000	0.004	37.689	0.004	0.004	0.000	0.000	0.000
45	A	46	LEU	0	-0.045	-0.032	35.266	0.003	0.003	0.000	0.000	0.000
46	A	47	ALA	0	0.017	0.024	37.545	0.001	0.001	0.000	0.000	0.000
47	A	48	GLN	0	-0.053	-0.016	39.499	0.003	0.003	0.000	0.000	0.000
48	A	49	SER	0	0.078	0.047	43.021	0.000	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.001	0.003	45.816	0.000	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.050	-0.013	41.314	0.001	0.001	0.000	0.000	0.000
51	A	52	ASN	0	0.061	0.020	45.384	0.001	0.001	0.000	0.000	0.000
52	A	53	LEU	0	-0.014	-0.018	40.681	0.000	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.784	-0.859	44.711	-0.030	-0.030	0.000	0.000	0.000
54	A	55	ALA	0	-0.039	-0.013	47.871	0.002	0.002	0.000	0.000	0.000
55	A	56	LYS	1	0.952	0.967	48.245	0.023	0.023	0.000	0.000	0.000
56	A	57	VAL	0	-0.005	0.001	47.298	0.000	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.013	0.001	50.062	0.001	0.001	0.000	0.000	0.000
58	A	59	ILE	0	-0.021	-0.006	47.091	-0.001	-0.001	0.000	0.000	0.000
59	A	60	GLN	0	0.007	-0.004	50.135	0.002	0.002	0.000	0.000	0.000
60	A	61	LYS	1	0.987	0.988	50.390	0.025	0.025	0.000	0.000	0.000
61	A	62	ALA	0	0.041	0.024	50.043	-0.001	-0.001	0.000	0.000	0.000
62	A	63	TYR	0	-0.039	-0.043	45.946	-0.001	-0.001	0.000	0.000	0.000
63	A	64	SER	0	0.014	0.012	45.830	-0.001	-0.001	0.000	0.000	0.000
64	A	65	ASP	-1	-0.821	-0.931	47.137	-0.029	-0.029	0.000	0.000	0.000
65	A	66	TYR	0	-0.087	-0.070	40.075	0.000	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.027	-0.011	41.515	-0.002	-0.002	0.000	0.000	0.000
67	A	68	VAL	0	0.033	0.020	42.998	-0.001	-0.001	0.000	0.000	0.000
68	A	69	ALA	0	-0.008	0.003	45.222	0.000	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.093	-0.052	40.802	-0.002	-0.002	0.000	0.000	0.000
70	A	71	ASN	0	-0.018	0.007	40.314	-0.001	-0.001	0.000	0.000	0.000
71	A	72	ALA	0	-0.029	-0.015	38.154	-0.003	-0.003	0.000	0.000	0.000
72	A	73	SER	0	-0.010	-0.004	35.263	0.003	0.003	0.000	0.000	0.000
73	A	74	GLN	0	0.026	0.012	37.332	0.000	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.023	-0.023	39.161	0.000	0.000	0.000	0.000	0.000
75	A	76	HIS	0	0.046	0.033	40.549	0.003	0.003	0.000	0.000	0.000
76	A	77	LEU	0	-0.030	-0.002	43.105	0.002	0.002	0.000	0.000	0.000
77	A	78	ILE	0	0.054	0.026	46.008	0.000	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.044	0.017	49.712	0.000	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.040	-0.014	52.063	0.001	0.001	0.000	0.000	0.000
80	A	81	ASP	-1	-0.727	-0.834	50.569	-0.023	-0.023	0.000	0.000	0.000
81	A	82	LYS	1	0.836	0.939	51.747	0.022	0.022	0.000	0.000	0.000
82	A	83	VAL	0	0.011	-0.004	45.259	0.001	0.001	0.000	0.000	0.000
83	A	84	THR	0	0.020	0.013	45.662	-0.001	-0.001	0.000	0.000	0.000
84	A	85	VAL	0	0.052	0.024	42.345	-0.001	-0.001	0.000	0.000	0.000
85	A	86	ARG	1	0.902	0.932	40.767	0.031	0.031	0.000	0.000	0.000
86	A	87	GLN	0	0.039	0.023	40.520	-0.002	-0.002	0.000	0.000	0.000
87	A	88	LEU	0	0.019	0.009	41.031	-0.001	-0.001	0.000	0.000	0.000
88	A	89	LEU	0	0.009	0.006	36.994	-0.003	-0.003	0.000	0.000	0.000
89	A	90	TYR	0	-0.034	-0.027	35.774	-0.004	-0.004	0.000	0.000	0.000
90	A	91	GLY	0	0.044	0.020	36.494	-0.002	-0.002	0.000	0.000	0.000
91	A	92	LEU	0	-0.039	-0.013	34.982	-0.002	-0.002	0.000	0.000	0.000
92	A	93	MET	0	-0.036	-0.021	30.314	-0.004	-0.004	0.000	0.000	0.000
93	A	94	LEU	0	-0.005	0.011	31.677	-0.005	-0.005	0.000	0.000	0.000
94	A	95	PRO	0	0.037	0.034	32.512	-0.003	-0.003	0.000	0.000	0.000
95	A	96	SER	0	0.013	0.029	32.418	-0.002	-0.002	0.000	0.000	0.000
96	A	97	GLY	0	0.050	0.021	34.294	0.001	0.001	0.000	0.000	0.000
97	A	98	CYS	0	-0.059	-0.005	37.185	-0.003	-0.003	0.000	0.000	0.000
98	A	99	ASP	-1	-0.692	-0.827	38.936	-0.041	-0.041	0.000	0.000	0.000
99	A	100	ALA	0	-0.017	-0.020	39.527	0.001	0.001	0.000	0.000	0.000
100	A	101	ALA	0	-0.021	-0.012	37.981	0.000	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.023	-0.009	39.858	0.000	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.003	0.002	43.160	0.001	0.001	0.000	0.000	0.000
103	A	104	LEU	0	-0.004	-0.009	39.329	0.001	0.001	0.000	0.000	0.000
104	A	105	ALA	0	0.024	0.019	41.814	0.000	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.745	-0.844	43.443	-0.034	-0.034	0.000	0.000	0.000
106	A	107	LYS	1	0.925	0.972	45.863	0.035	0.035	0.000	0.000	0.000
107	A	108	TYR	0	-0.006	-0.029	43.566	0.001	0.001	0.000	0.000	0.000
108	A	109	GLY	0	-0.015	0.023	45.700	-0.001	-0.001	0.000	0.000	0.000
109	A	110	SER	0	-0.036	-0.031	46.400	0.002	0.002	0.000	0.000	0.000
110	A	111	GLY	0	0.050	-0.007	49.531	-0.001	-0.001	0.000	0.000	0.000
111	A	112	SER	0	0.042	0.018	52.297	0.001	0.001	0.000	0.000	0.000
112	A	113	THR	0	0.027	0.007	53.509	0.000	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.899	0.933	49.059	0.031	0.031	0.000	0.000	0.000
114	A	115	ALA	0	0.028	0.020	48.990	-0.002	-0.002	0.000	0.000	0.000
115	A	116	ALA	0	0.030	0.028	48.641	-0.002	-0.002	0.000	0.000	0.000
116	A	117	ARG	1	0.809	0.920	48.204	0.032	0.032	0.000	0.000	0.000
117	A	118	VAL	0	0.035	0.018	43.625	-0.002	-0.002	0.000	0.000	0.000
118	A	119	LYS	1	0.987	1.003	43.842	0.040	0.040	0.000	0.000	0.000
119	A	120	SER	0	0.008	0.020	44.101	-0.003	-0.003	0.000	0.000	0.000
120	A	121	PHE	0	0.031	-0.005	38.577	-0.002	-0.002	0.000	0.000	0.000
121	A	122	ILE	0	0.010	0.004	38.703	-0.003	-0.003	0.000	0.000	0.000
122	A	123	GLY	0	0.025	0.029	39.276	-0.003	-0.003	0.000	0.000	0.000
123	A	124	LYS	1	0.900	0.962	40.168	0.044	0.044	0.000	0.000	0.000
124	A	125	MET	0	-0.038	0.002	35.041	-0.002	-0.002	0.000	0.000	0.000
125	A	126	ASN	0	0.040	0.016	35.408	-0.010	-0.010	0.000	0.000	0.000
126	A	127	THR	0	0.018	0.026	36.186	-0.002	-0.002	0.000	0.000	0.000
127	A	128	ALA	0	0.009	-0.002	34.704	-0.002	-0.002	0.000	0.000	0.000
128	A	129	ALA	0	0.010	0.000	31.921	-0.005	-0.005	0.000	0.000	0.000
129	A	130	THR	0	0.045	0.027	32.136	-0.005	-0.005	0.000	0.000	0.000
130	A	131	ASN	0	0.011	-0.003	34.181	-0.001	-0.001	0.000	0.000	0.000
131	A	132	LEU	0	-0.135	-0.052	29.059	0.000	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.002	0.013	29.532	-0.007	-0.007	0.000	0.000	0.000
133	A	134	LEU	0	-0.126	-0.052	26.670	-0.008	-0.008	0.000	0.000	0.000
134	A	135	HIS	0	0.110	0.054	28.357	0.010	0.010	0.000	0.000	0.000
135	A	136	ASN	0	-0.071	-0.025	24.915	0.014	0.014	0.000	0.000	0.000
136	A	137	THR	0	0.026	-0.015	27.887	-0.007	-0.007	0.000	0.000	0.000
137	A	138	HIS	0	-0.053	-0.023	30.043	0.006	0.006	0.000	0.000	0.000
138	A	139	PHE	0	-0.030	-0.026	30.950	-0.004	-0.004	0.000	0.000	0.000
139	A	140	ASP	-1	-0.818	-0.914	35.327	-0.056	-0.056	0.000	0.000	0.000
140	A	141	SER	0	0.012	0.020	36.061	0.003	0.003	0.000	0.000	0.000
141	A	142	PHE	0	0.060	0.012	37.133	-0.003	-0.003	0.000	0.000	0.000
142	A	143	ASP	-1	-0.761	-0.876	35.547	-0.059	-0.059	0.000	0.000	0.000
143	A	144	GLY	0	0.010	0.006	33.139	-0.003	-0.003	0.000	0.000	0.000
144	A	145	ILE	0	-0.097	-0.036	34.065	-0.003	-0.003	0.000	0.000	0.000
145	A	146	GLY	0	0.066	0.025	36.019	0.002	0.002	0.000	0.000	0.000
146	A	147	ASN	0	0.053	0.026	36.964	-0.004	-0.004	0.000	0.000	0.000
147	A	148	GLY	0	0.049	0.031	34.463	-0.004	-0.004	0.000	0.000	0.000
148	A	149	ALA	0	0.026	0.018	34.321	-0.005	-0.005	0.000	0.000	0.000
149	A	150	ASN	0	0.020	0.036	32.196	0.003	0.003	0.000	0.000	0.000
150	A	151	TYR	0	-0.022	-0.016	29.105	-0.005	-0.005	0.000	0.000	0.000
151	A	152	SER	0	0.026	-0.001	26.600	-0.001	-0.001	0.000	0.000	0.000
152	A	153	THR	0	-0.011	-0.006	22.312	-0.004	-0.004	0.000	0.000	0.000
153	A	154	PRO	0	-0.033	-0.005	18.495	0.005	0.005	0.000	0.000	0.000
154	A	155	ARG	1	0.844	0.913	17.615	0.264	0.264	0.000	0.000	0.000
155	A	156	ASP	-1	-0.678	-0.826	20.598	-0.143	-0.143	0.000	0.000	0.000
156	A	157	LEU	0	0.031	0.008	23.324	0.011	0.011	0.000	0.000	0.000
157	A	158	THR	0	-0.025	-0.011	19.039	0.004	0.004	0.000	0.000	0.000
158	A	159	LYS	1	0.898	0.950	21.149	0.205	0.205	0.000	0.000	0.000
159	A	160	ILE	0	0.017	0.018	24.405	0.013	0.013	0.000	0.000	0.000
160	A	161	ALA	0	-0.005	-0.003	23.918	0.011	0.011	0.000	0.000	0.000
161	A	162	SER	0	-0.020	-0.010	23.366	0.014	0.014	0.000	0.000	0.000
162	A	163	SER	0	0.031	0.022	25.260	0.012	0.012	0.000	0.000	0.000
163	A	164	ALA	0	0.032	0.007	28.854	0.009	0.009	0.000	0.000	0.000
164	A	165	MET	0	-0.041	-0.011	24.853	0.011	0.011	0.000	0.000	0.000
165	A	166	LYS	1	0.939	0.987	28.561	0.097	0.097	0.000	0.000	0.000
166	A	167	ASN	0	0.015	0.008	30.691	0.007	0.007	0.000	0.000	0.000
167	A	168	SER	0	0.052	0.017	32.543	-0.003	-0.003	0.000	0.000	0.000
168	A	169	THR	0	0.067	0.019	34.050	0.001	0.001	0.000	0.000	0.000
169	A	170	PHE	0	0.021	0.010	28.091	0.000	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.848	0.919	28.460	0.066	0.066	0.000	0.000	0.000
171	A	172	THR	0	-0.023	-0.015	30.481	-0.001	-0.001	0.000	0.000	0.000
172	A	173	VAL	0	0.009	0.024	33.005	0.002	0.002	0.000	0.000	0.000
173	A	174	VAL	0	-0.024	-0.007	27.890	0.001	0.001	0.000	0.000	0.000
174	A	175	LYS	1	0.908	0.985	28.073	0.054	0.054	0.000	0.000	0.000
175	A	176	THR	0	-0.027	-0.013	29.012	0.006	0.006	0.000	0.000	0.000
176	A	177	LYS	1	0.974	0.983	28.660	0.037	0.037	0.000	0.000	0.000
177	A	178	ALA	0	0.016	0.004	31.876	0.000	0.000	0.000	0.000	0.000
178	A	179	TYR	0	-0.001	-0.003	35.556	0.000	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.055	0.056	38.565	0.000	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.019	-0.001	42.200	0.001	0.001	0.000	0.000	0.000
181	A	182	LYS	1	0.986	0.998	44.361	0.023	0.023	0.000	0.000	0.000
182	A	183	THR	0	-0.047	-0.020	47.279	0.000	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.031	0.032	49.744	0.001	0.001	0.000	0.000	0.000
184	A	185	THR	0	0.045	0.009	53.389	-0.001	-0.001	0.000	0.000	0.000
185	A	186	LYS	1	0.943	0.952	55.535	0.021	0.021	0.000	0.000	0.000
186	A	187	THR	0	0.045	0.036	58.625	0.000	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.008	0.012	58.259	0.001	0.001	0.000	0.000	0.000
188	A	189	SER	0	0.027	0.042	57.310	0.000	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.043	0.020	51.714	-0.001	-0.001	0.000	0.000	0.000
190	A	191	ARG	1	0.895	0.917	49.907	0.023	0.023	0.000	0.000	0.000
191	A	192	THR	0	-0.010	-0.018	47.061	-0.001	-0.001	0.000	0.000	0.000
192	A	193	MET	0	-0.044	0.008	44.017	0.000	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.738	-0.847	43.401	-0.024	-0.024	0.000	0.000	0.000
194	A	195	THR	0	-0.051	-0.049	38.542	-0.001	-0.001	0.000	0.000	0.000
195	A	196	TRP	0	-0.042	-0.006	37.160	-0.002	-0.002	0.000	0.000	0.000
196	A	197	LYS	1	0.993	0.982	33.460	0.031	0.031	0.000	0.000	0.000
197	A	198	ASN	0	0.005	-0.005	29.160	-0.007	-0.007	0.000	0.000	0.000
198	A	199	THR	0	0.003	0.026	29.378	-0.002	-0.002	0.000	0.000	0.000
199	A	200	ASN	0	-0.058	-0.036	23.440	-0.005	-0.005	0.000	0.000	0.000
200	A	201	GLY	0	0.071	0.037	24.892	0.004	0.004	0.000	0.000	0.000
201	A	202	LEU	0	0.021	0.011	18.827	0.005	0.005	0.000	0.000	0.000
202	A	203	LEU	0	-0.094	-0.035	22.291	0.005	0.005	0.000	0.000	0.000
203	A	204	SER	0	-0.097	-0.045	25.179	0.007	0.007	0.000	0.000	0.000
204	A	205	SER	0	0.028	0.027	21.354	0.003	0.003	0.000	0.000	0.000
205	A	206	TYR	0	-0.003	-0.015	13.838	0.003	0.003	0.000	0.000	0.000
206	A	207	SER	0	0.047	0.023	19.764	-0.005	-0.005	0.000	0.000	0.000
207	A	208	GLY	0	0.088	0.038	19.536	-0.009	-0.009	0.000	0.000	0.000
208	A	209	ALA	0	-0.033	-0.007	21.014	-0.011	-0.011	0.000	0.000	0.000
209	A	210	ILE	0	-0.074	-0.032	21.971	0.010	0.010	0.000	0.000	0.000
210	A	211	GLY	0	0.043	0.027	23.398	0.006	0.006	0.000	0.000	0.000
211	A	212	VAL	0	-0.007	-0.010	22.880	-0.005	-0.005	0.000	0.000	0.000
212	A	213	LYS	1	0.798	0.871	24.858	0.092	0.092	0.000	0.000	0.000
213	A	214	THR	0	0.003	0.007	25.230	-0.011	-0.011	0.000	0.000	0.000
214	A	215	GLY	0	0.012	0.003	26.268	0.005	0.005	0.000	0.000	0.000
215	A	216	ALA	0	-0.028	-0.038	26.713	-0.006	-0.006	0.000	0.000	0.000
216	A	217	GLY	0	0.041	0.043	28.906	0.007	0.007	0.000	0.000	0.000
217	A	218	PRO	0	0.044	0.032	30.098	-0.006	-0.006	0.000	0.000	0.000
218	A	219	GLU	-1	-0.795	-0.889	30.769	-0.074	-0.074	0.000	0.000	0.000
219	A	220	ALA	0	-0.074	-0.036	27.444	-0.007	-0.007	0.000	0.000	0.000
220	A	221	LYS	1	0.981	0.999	25.227	0.075	0.075	0.000	0.000	0.000
221	A	222	TYR	0	-0.019	0.002	23.561	0.003	0.003	0.000	0.000	0.000
222	A	223	CYS	0	-0.061	0.003	22.648	-0.018	-0.018	0.000	0.000	0.000
223	A	224	LEU	0	-0.008	-0.027	19.958	0.017	0.017	0.000	0.000	0.000
224	A	225	VAL	0	0.022	0.036	20.705	-0.020	-0.020	0.000	0.000	0.000
225	A	226	PHE	0	0.003	-0.011	15.268	0.022	0.022	0.000	0.000	0.000
226	A	227	ALA	0	0.058	0.007	19.550	-0.015	-0.015	0.000	0.000	0.000
227	A	228	ALA	0	0.025	0.023	17.774	0.018	0.018	0.000	0.000	0.000
228	A	229	THR	0	0.017	0.025	19.040	-0.018	-0.018	0.000	0.000	0.000
229	A	230	ARG	1	0.900	0.947	14.876	0.081	0.081	0.000	0.000	0.000
230	A	231	GLY	0	0.037	0.031	18.358	-0.009	-0.009	0.000	0.000	0.000
231	A	232	GLY	0	0.017	0.018	19.798	-0.002	-0.002	0.000	0.000	0.000
232	A	233	LYS	1	0.925	0.980	13.837	0.134	0.134	0.000	0.000	0.000
233	A	234	THR	0	-0.010	-0.020	18.826	0.007	0.007	0.000	0.000	0.000
234	A	235	VAL	0	-0.024	0.010	13.729	-0.016	-0.016	0.000	0.000	0.000
235	A	236	ILE	0	-0.025	-0.024	16.819	0.025	0.025	0.000	0.000	0.000
236	A	237	GLY	0	0.033	-0.008	16.842	-0.036	-0.036	0.000	0.000	0.000
237	A	238	THR	0	-0.049	-0.011	17.631	0.045	0.045	0.000	0.000	0.000
238	A	239	VAL	0	-0.028	-0.002	15.959	-0.039	-0.039	0.000	0.000	0.000
239	A	240	LEU	0	-0.009	-0.031	18.636	0.027	0.027	0.000	0.000	0.000
240	A	241	ALA	0	0.058	0.006	20.454	-0.014	-0.014	0.000	0.000	0.000
241	A	242	SER	0	0.002	-0.009	18.699	0.001	0.001	0.000	0.000	0.000
242	A	243	THR	0	0.044	-0.013	20.795	0.010	0.010	0.000	0.000	0.000
243	A	244	SER	0	0.031	0.015	22.544	0.013	0.013	0.000	0.000	0.000
244	A	245	ILE	0	0.021	0.012	22.803	-0.013	-0.013	0.000	0.000	0.000
245	A	246	PRO	0	0.090	0.037	22.441	-0.010	-0.010	0.000	0.000	0.000
246	A	247	ALA	0	0.053	0.042	19.036	-0.006	-0.006	0.000	0.000	0.000
247	A	248	ARG	1	0.959	0.985	18.003	0.077	0.077	0.000	0.000	0.000
248	A	249	GLU	-1	-0.825	-0.913	18.453	-0.094	-0.094	0.000	0.000	0.000
249	A	250	SER	0	0.002	0.032	15.655	-0.009	-0.009	0.000	0.000	0.000
250	A	251	ASP	-1	-0.752	-0.878	13.997	-0.248	-0.248	0.000	0.000	0.000
251	A	252	ALA	0	0.005	-0.003	13.362	-0.059	-0.059	0.000	0.000	0.000
252	A	253	THR	0	0.004	0.001	13.792	-0.018	-0.018	0.000	0.000	0.000
253	A	254	LYS	1	0.871	0.930	9.734	0.205	0.205	0.000	0.000	0.000
254	A	255	ILE	0	0.004	0.011	9.418	-0.093	-0.093	0.000	0.000	0.000
255	A	256	MET	0	-0.025	-0.003	10.415	-0.053	-0.053	0.000	0.000	0.000
256	A	257	ASN	0	0.049	0.034	10.030	-0.001	-0.001	0.000	0.000	0.000
257	A	258	TYR	0	-0.019	-0.023	3.294	0.673	0.982	0.042	-0.115	-0.236
258	A	259	GLY	0	0.030	0.007	7.507	0.003	0.003	0.000	0.000	0.000
259	A	260	PHE	0	-0.075	-0.065	10.122	0.047	0.047	0.000	0.000	0.000
260	A	261	ALA	0	-0.057	-0.024	7.360	0.053	0.053	0.000	0.000	0.000
261	A	262	LEU	-1	-0.892	-0.905	5.683	-0.117	-0.117	0.000	0.000	0.000
262	A	301	HOH	0	0.022	-0.002	41.661	0.000	0.000	0.000	0.000	0.000
263	A	302	HOH	0	-0.021	-0.020	20.111	0.001	0.001	0.000	0.000	0.000
264	A	303	HOH	0	0.001	0.000	30.880	-0.002	-0.002	0.000	0.000	0.000
265	A	304	HOH	0	-0.019	-0.027	47.587	0.000	0.000	0.000	0.000	0.000
266	A	307	HOH	0	-0.031	-0.029	25.096	-0.003	-0.003	0.000	0.000	0.000
267	A	309	HOH	0	0.004	-0.002	28.360	-0.003	-0.003	0.000	0.000	0.000
268	A	310	HOH	0	-0.004	0.010	23.000	0.003	0.003	0.000	0.000	0.000
269	A	311	HOH	0	-0.002	-0.002	29.740	0.000	0.000	0.000	0.000	0.000
270	A	312	HOH	0	-0.012	-0.009	26.548	-0.001	-0.001	0.000	0.000	0.000
271	A	313	HOH	0	-0.017	-0.017	27.176	0.000	0.000	0.000	0.000	0.000
272	A	314	HOH	0	-0.002	-0.010	29.028	0.001	0.001	0.000	0.000	0.000
273	A	315	HOH	0	-0.042	-0.039	48.533	0.000	0.000	0.000	0.000	0.000
274	A	316	HOH	0	0.037	0.022	57.992	0.000	0.000	0.000	0.000	0.000
275	A	320	HOH	0	-0.016	-0.012	26.952	-0.003	-0.003	0.000	0.000	0.000
276	A	322	HOH	0	-0.031	-0.033	45.587	0.000	0.000	0.000	0.000	0.000
277	A	323	HOH	0	-0.005	-0.001	26.071	0.005	0.005	0.000	0.000	0.000
278	A	325	HOH	0	-0.042	-0.032	54.192	0.000	0.000	0.000	0.000	0.000
279	A	326	HOH	0	0.007	-0.003	35.742	0.000	0.000	0.000	0.000	0.000
280	A	329	HOH	0	-0.003	-0.003	35.165	-0.001	-0.001	0.000	0.000	0.000
281	A	330	HOH	0	0.033	0.028	16.445	0.001	0.001	0.000	0.000	0.000
282	A	331	HOH	0	0.010	0.016	50.973	0.000	0.000	0.000	0.000	0.000
283	A	332	HOH	0	-0.003	-0.003	33.686	0.002	0.002	0.000	0.000	0.000
284	A	334	HOH	0	0.009	0.009	46.567	0.000	0.000	0.000	0.000	0.000
285	A	336	HOH	0	-0.017	-0.015	31.728	0.002	0.002	0.000	0.000	0.000
286	A	338	HOH	0	0.005	-0.003	19.788	0.000	0.000	0.000	0.000	0.000
287	A	339	HOH	0	-0.023	-0.018	42.448	-0.001	-0.001	0.000	0.000	0.000
288	A	341	HOH	0	0.014	0.007	46.681	0.000	0.000	0.000	0.000	0.000
289	A	342	HOH	0	-0.005	0.000	7.052	0.075	0.075	0.000	0.000	0.000
290	A	344	HOH	0	0.033	0.028	28.912	-0.002	-0.002	0.000	0.000	0.000
291	A	347	HOH	0	0.029	0.019	31.423	-0.002	-0.002	0.000	0.000	0.000
292	A	348	HOH	0	-0.031	-0.020	38.814	0.000	0.000	0.000	0.000	0.000
293	A	349	HOH	0	-0.035	-0.022	45.022	0.000	0.000	0.000	0.000	0.000
294	A	350	HOH	0	-0.025	-0.029	8.872	0.040	0.040	0.000	0.000	0.000
295	A	351	HOH	0	-0.017	-0.013	45.217	0.000	0.000	0.000	0.000	0.000
296	A	355	HOH	0	-0.003	0.012	30.995	-0.001	-0.001	0.000	0.000	0.000
297	A	356	HOH	0	-0.050	-0.028	23.302	0.003	0.003	0.000	0.000	0.000
298	A	359	HOH	0	-0.059	-0.052	31.594	-0.001	-0.001	0.000	0.000	0.000
299	A	360	HOH	0	-0.029	-0.019	23.062	-0.001	-0.001	0.000	0.000	0.000
300	A	361	HOH	0	-0.041	-0.039	47.388	0.001	0.001	0.000	0.000	0.000
301	A	366	HOH	0	-0.043	-0.031	45.361	0.000	0.000	0.000	0.000	0.000
302	A	367	HOH	0	0.001	0.013	52.477	0.000	0.000	0.000	0.000	0.000
303	A	368	HOH	0	0.053	0.038	19.200	0.003	0.003	0.000	0.000	0.000
304	A	370	HOH	0	0.022	0.012	52.281	0.000	0.000	0.000	0.000	0.000
305	A	372	HOH	0	-0.001	-0.006	12.796	-0.002	-0.002	0.000	0.000	0.000
306	A	375	HOH	0	-0.050	-0.025	47.423	0.001	0.001	0.000	0.000	0.000
307	A	377	HOH	0	-0.036	-0.026	17.601	0.000	0.000	0.000	0.000	0.000
308	A	378	HOH	0	-0.003	-0.013	27.069	0.003	0.003	0.000	0.000	0.000
309	A	379	HOH	0	0.024	0.013	34.356	-0.001	-0.001	0.000	0.000	0.000
310	A	380	HOH	0	0.003	-0.001	33.696	0.000	0.000	0.000	0.000	0.000
311	A	382	HOH	0	-0.009	-0.006	31.628	-0.003	-0.003	0.000	0.000	0.000
312	A	387	HOH	0	-0.001	0.004	51.626	0.000	0.000	0.000	0.000	0.000
313	A	389	HOH	0	-0.058	-0.041	35.627	0.000	0.000	0.000	0.000	0.000
314	A	391	HOH	0	-0.038	-0.017	37.121	0.001	0.001	0.000	0.000	0.000
315	A	392	HOH	0	-0.020	-0.022	15.498	0.002	0.002	0.000	0.000	0.000
316	A	393	HOH	0	-0.031	-0.026	18.051	0.004	0.004	0.000	0.000	0.000
317	A	394	HOH	0	0.002	-0.006	9.371	-0.005	-0.005	0.000	0.000	0.000
318	A	395	HOH	0	0.021	0.014	39.706	0.000	0.000	0.000	0.000	0.000
319	A	397	HOH	0	0.006	-0.002	40.846	-0.001	-0.001	0.000	0.000	0.000
320	A	401	HOH	0	0.022	0.021	32.898	-0.001	-0.001	0.000	0.000	0.000
321	A	406	HOH	0	-0.028	-0.026	20.218	0.004	0.004	0.000	0.000	0.000
322	A	408	HOH	0	-0.031	-0.021	43.781	0.001	0.001	0.000	0.000	0.000
323	A	409	HOH	0	-0.005	-0.006	10.372	0.003	0.003	0.000	0.000	0.000
324	A	415	HOH	0	-0.024	-0.014	54.184	0.000	0.000	0.000	0.000	0.000
325	A	420	HOH	0	-0.019	-0.017	38.032	0.001	0.001	0.000	0.000	0.000
326	A	422	HOH	0	-0.032	-0.018	21.924	0.005	0.005	0.000	0.000	0.000
327	A	427	HOH	0	0.005	-0.003	60.951	0.000	0.000	0.000	0.000	0.000
328	A	436	HOH	0	0.025	0.019	39.427	0.000	0.000	0.000	0.000	0.000
329	A	453	HOH	0	0.044	0.028	30.592	-0.001	-0.001	0.000	0.000	0.000
330	A	456	HOH	0	-0.003	-0.008	42.125	0.000	0.000	0.000	0.000	0.000
331	A	457	HOH	0	-0.055	-0.031	32.270	0.001	0.001	0.000	0.000	0.000
332	A	460	HOH	0	0.010	0.011	35.580	0.000	0.000	0.000	0.000	0.000
333	A	463	HOH	0	-0.035	-0.027	49.092	0.000	0.000	0.000	0.000	0.000
334	A	464	HOH	0	-0.035	-0.021	24.748	0.002	0.002	0.000	0.000	0.000
335	A	465	HOH	0	-0.019	-0.016	24.176	0.001	0.001	0.000	0.000	0.000
336	A	467	HOH	0	0.027	0.017	10.635	-0.001	-0.001	0.000	0.000	0.000
337	A	469	HOH	0	0.000	-0.008	18.242	0.002	0.002	0.000	0.000	0.000
338	A	470	HOH	0	0.029	0.019	19.377	-0.001	-0.001	0.000	0.000	0.000
339	A	473	HOH	0	-0.035	-0.021	18.817	0.007	0.007	0.000	0.000	0.000
340	A	477	HOH	0	-0.019	-0.012	28.120	0.002	0.002	0.000	0.000	0.000
341	A	478	HOH	0	0.035	0.024	31.414	-0.003	-0.003	0.000	0.000	0.000
342	A	479	HOH	0	-0.026	-0.027	31.801	-0.001	-0.001	0.000	0.000	0.000
343	A	480	HOH	0	-0.053	-0.049	41.221	0.000	0.000	0.000	0.000	0.000
344	A	482	HOH	0	-0.016	-0.019	46.554	-0.001	-0.001	0.000	0.000	0.000
345	A	485	HOH	0	0.035	0.022	51.557	0.000	0.000	0.000	0.000	0.000
346	A	488	HOH	0	0.030	0.016	45.621	0.000	0.000	0.000	0.000	0.000
347	A	491	HOH	0	0.018	0.032	48.666	0.000	0.000	0.000	0.000	0.000
348	A	493	HOH	0	-0.029	-0.023	39.982	0.001	0.001	0.000	0.000	0.000
349	A	499	HOH	0	0.004	-0.002	58.242	0.000	0.000	0.000	0.000	0.000
350	A	500	HOH	0	-0.039	-0.025	57.421	0.000	0.000	0.000	0.000	0.000
351	A	501	HOH	0	-0.029	-0.024	50.209	0.001	0.001	0.000	0.000	0.000
352	A	502	HOH	0	0.015	0.015	39.700	0.000	0.000	0.000	0.000	0.000
353	A	505	HOH	0	0.002	-0.001	42.818	0.000	0.000	0.000	0.000	0.000
354	A	507	HOH	0	-0.033	-0.019	32.547	0.002	0.002	0.000	0.000	0.000
355	A	508	HOH	0	-0.023	-0.019	32.980	0.001	0.001	0.000	0.000	0.000
356	A	509	HOH	0	-0.041	-0.024	33.798	0.001	0.001	0.000	0.000	0.000
357	A	516	HOH	0	-0.043	-0.023	11.697	0.017	0.017	0.000	0.000	0.000
358	A	523	HOH	0	-0.016	-0.016	34.790	0.001	0.001	0.000	0.000	0.000
359	A	525	HOH	0	-0.032	-0.029	46.730	0.000	0.000	0.000	0.000	0.000
360	A	530	HOH	0	0.015	-0.020	49.033	0.000	0.000	0.000	0.000	0.000
361	A	531	HOH	0	0.040	0.035	53.914	0.000	0.000	0.000	0.000	0.000
362	A	544	HOH	0	0.025	0.045	37.543	0.001	0.001	0.000	0.000	0.000
363	A	546	HOH	0	0.037	0.023	34.678	-0.002	-0.002	0.000	0.000	0.000
364	A	548	HOH	0	-0.009	-0.009	50.751	0.000	0.000	0.000	0.000	0.000
365	A	554	HOH	0	-0.019	-0.012	29.368	0.001	0.001	0.000	0.000	0.000
366	A	556	HOH	0	-0.016	-0.009	50.146	0.001	0.001	0.000	0.000	0.000
367	A	559	HOH	0	-0.035	-0.021	40.242	-0.001	-0.001	0.000	0.000	0.000
368	A	563	HOH	0	0.014	-0.009	30.667	-0.002	-0.002	0.000	0.000	0.000
369	A	564	HOH	0	-0.008	-0.010	27.426	0.002	0.002	0.000	0.000	0.000
370	A	565	HOH	0	-0.028	-0.014	55.491	0.000	0.000	0.000	0.000	0.000
371	A	569	HOH	0	-0.022	-0.020	22.379	0.005	0.005	0.000	0.000	0.000
372	A	572	HOH	0	-0.043	-0.036	45.509	0.001	0.001	0.000	0.000	0.000
373	A	576	HOH	0	-0.010	-0.010	26.182	0.005	0.005	0.000	0.000	0.000
374	A	577	HOH	0	0.002	-0.012	24.114	-0.005	-0.005	0.000	0.000	0.000
375	A	580	HOH	0	-0.022	-0.018	37.774	0.001	0.001	0.000	0.000	0.000
376	A	581	HOH	0	-0.028	-0.048	37.075	-0.001	-0.001	0.000	0.000	0.000
377	A	584	HOH	0	-0.021	-0.009	23.689	0.004	0.004	0.000	0.000	0.000
378	A	587	HOH	0	-0.021	-0.017	15.947	-0.005	-0.005	0.000	0.000	0.000
379	A	590	HOH	0	0.007	0.004	40.350	0.000	0.000	0.000	0.000	0.000
380	A	592	HOH	0	-0.027	-0.016	22.466	0.003	0.003	0.000	0.000	0.000
381	A	593	HOH	0	-0.023	-0.015	55.355	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)