FMO DATABASE

FMODB ID: P3J5L

Calculation Name: 1URS-B-Xray25

Preferred Name:

Target Type:

Ligand Name: maltotriose

ligand 3-letter code: MLR

PDB ID: 1URS

Chain ID: B

ChEMBL ID:

UniProt ID: Q9RHZ6

Base Structure: X-ray

Registration Date: 2018-07-25

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	-6045853.358634
FMO2-HF: Nuclear repulsion	5903050.544567
FMO2-HF: Total energy	-142802.814067
FMO2-MP2: Total energy	-143219.887064

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(B:30:ACE)

Summations of interaction energy for fragment #1(B:30: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.
1.36	2.399	-0.009	-0.408	-0.622	0

Interaction energy analysis for fragmet #1(B:30:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.006

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	B	32	ILE	0	0.074	0.065	3.879	0.623	1.398	-0.009	-0.305	-0.461
4	B	33	THR	0	-0.043	-0.022	6.927	0.037	0.037	0.000	0.000	0.000
5	B	34	VAL	0	0.022	0.005	9.567	0.112	0.112	0.000	0.000	0.000
6	B	35	TRP	0	-0.022	-0.007	13.265	0.022	0.022	0.000	0.000	0.000
7	B	36	SER	0	0.015	-0.008	16.098	0.018	0.018	0.000	0.000	0.000
8	B	37	TRP	0	0.022	-0.001	19.204	0.002	0.002	0.000	0.000	0.000
9	B	38	GLN	0	-0.053	0.002	22.569	0.016	0.016	0.000	0.000	0.000
10	B	39	THR	0	0.047	-0.010	22.986	-0.016	-0.016	0.000	0.000	0.000
11	B	40	GLY	0	-0.004	-0.002	25.035	0.004	0.004	0.000	0.000	0.000
12	B	41	PRO	0	0.080	0.016	25.545	-0.015	-0.015	0.000	0.000	0.000
13	B	42	GLU	-1	-0.838	-0.922	24.687	-0.133	-0.133	0.000	0.000	0.000
14	B	43	LEU	0	-0.021	0.012	19.314	-0.018	-0.018	0.000	0.000	0.000
15	B	44	GLN	0	-0.052	-0.038	21.021	-0.017	-0.017	0.000	0.000	0.000
16	B	45	ASH	0	-0.052	-0.065	21.852	-0.020	-0.020	0.000	0.000	0.000
17	B	46	VAL	0	0.022	0.024	17.826	-0.017	-0.017	0.000	0.000	0.000
18	B	47	LYS	1	0.860	0.902	17.128	0.216	0.216	0.000	0.000	0.000
19	B	48	GLN	0	-0.038	-0.011	17.375	-0.028	-0.028	0.000	0.000	0.000
20	B	49	ILE	0	-0.007	-0.007	18.438	-0.014	-0.014	0.000	0.000	0.000
21	B	50	ALA	0	0.033	0.014	13.959	-0.012	-0.012	0.000	0.000	0.000
22	B	51	ALA	0	-0.030	-0.008	14.238	-0.064	-0.064	0.000	0.000	0.000
23	B	52	GLN	0	0.019	0.008	15.413	-0.035	-0.035	0.000	0.000	0.000
24	B	53	TRP	0	-0.022	-0.021	9.855	-0.008	-0.008	0.000	0.000	0.000
25	B	54	ALA	0	0.035	0.004	11.196	0.004	0.004	0.000	0.000	0.000
26	B	55	LYS	1	0.872	0.939	12.223	0.399	0.399	0.000	0.000	0.000
27	B	56	ALA	0	-0.036	-0.005	14.770	0.028	0.028	0.000	0.000	0.000
28	B	57	HIS	0	-0.044	-0.025	10.994	0.074	0.074	0.000	0.000	0.000
29	B	58	GLY	0	-0.014	0.014	10.608	0.025	0.025	0.000	0.000	0.000
30	B	59	ASP	-1	-0.909	-0.942	6.242	-1.262	-1.262	0.000	0.000	0.000
31	B	60	LYS	1	0.865	0.924	3.804	2.398	2.662	0.000	-0.103	-0.161
32	B	61	VAL	0	0.038	0.013	6.772	-0.405	-0.405	0.000	0.000	0.000
33	B	62	ILE	0	-0.035	-0.004	8.257	0.152	0.152	0.000	0.000	0.000
34	B	63	VAL	0	0.000	-0.001	10.871	0.047	0.047	0.000	0.000	0.000
35	B	64	VAL	0	-0.036	-0.021	13.252	0.025	0.025	0.000	0.000	0.000
36	B	65	ASP	-1	-0.787	-0.852	15.942	-0.135	-0.135	0.000	0.000	0.000
37	B	66	GLN	0	0.028	-0.005	16.853	0.023	0.023	0.000	0.000	0.000
38	B	67	SER	0	-0.032	-0.037	20.931	0.020	0.020	0.000	0.000	0.000
39	B	68	SER	0	-0.009	0.001	24.268	0.012	0.012	0.000	0.000	0.000
40	B	69	ASN	0	-0.034	-0.001	20.829	0.019	0.019	0.000	0.000	0.000
41	B	70	PRO	0	0.026	-0.001	24.273	0.004	0.004	0.000	0.000	0.000
42	B	71	LYS	1	0.869	0.933	23.246	0.038	0.038	0.000	0.000	0.000
43	B	72	GLY	0	0.040	0.033	26.169	0.004	0.004	0.000	0.000	0.000
44	B	73	PHE	0	0.064	0.011	24.441	-0.004	-0.004	0.000	0.000	0.000
45	B	74	GLN	0	0.039	0.002	23.782	0.001	0.001	0.000	0.000	0.000
46	B	75	PHE	0	-0.028	-0.013	18.439	0.010	0.010	0.000	0.000	0.000
47	B	76	TYR	0	-0.006	-0.010	16.311	-0.001	-0.001	0.000	0.000	0.000
48	B	77	ALA	0	0.061	0.036	19.451	0.008	0.008	0.000	0.000	0.000
49	B	78	THR	0	-0.077	-0.033	21.413	0.012	0.012	0.000	0.000	0.000
50	B	79	ALA	0	-0.020	-0.011	16.591	0.011	0.011	0.000	0.000	0.000
51	B	80	ALA	0	0.033	0.014	16.707	0.019	0.019	0.000	0.000	0.000
52	B	81	ARG	1	0.793	0.858	17.784	0.016	0.016	0.000	0.000	0.000
53	B	82	THR	0	-0.133	-0.070	18.063	0.011	0.011	0.000	0.000	0.000
54	B	83	GLY	0	0.035	0.025	15.293	0.019	0.019	0.000	0.000	0.000
55	B	84	LYS	1	0.871	0.936	13.004	-0.042	-0.042	0.000	0.000	0.000
56	B	85	GLY	0	0.004	0.010	13.826	-0.035	-0.035	0.000	0.000	0.000
57	B	86	PRO	0	-0.051	-0.015	11.364	0.009	0.009	0.000	0.000	0.000
58	B	87	ASP	-1	-0.761	-0.883	7.996	-0.335	-0.335	0.000	0.000	0.000
59	B	88	VAL	0	-0.005	-0.010	11.117	0.046	0.046	0.000	0.000	0.000
60	B	89	VAL	0	-0.011	0.015	13.979	-0.021	-0.021	0.000	0.000	0.000
61	B	90	PHE	0	0.000	-0.017	17.388	0.003	0.003	0.000	0.000	0.000
62	B	91	GLY	0	0.038	-0.005	19.698	0.001	0.001	0.000	0.000	0.000
63	B	92	MET	0	-0.025	0.006	22.089	0.008	0.008	0.000	0.000	0.000
64	B	93	PRO	0	0.012	0.017	24.395	0.002	0.002	0.000	0.000	0.000
65	B	94	HIS	0	0.036	-0.002	27.650	-0.002	-0.002	0.000	0.000	0.000
66	B	95	ASP	-1	-0.831	-0.909	28.747	-0.042	-0.042	0.000	0.000	0.000
67	B	96	ASN	0	0.008	-0.009	26.335	0.008	0.008	0.000	0.000	0.000
68	B	97	ASN	0	0.036	-0.003	24.569	0.002	0.002	0.000	0.000	0.000
69	B	98	GLY	0	0.064	0.043	26.285	0.004	0.004	0.000	0.000	0.000
70	B	99	VAL	0	-0.012	0.002	26.336	0.005	0.005	0.000	0.000	0.000
71	B	100	PHE	0	-0.006	-0.023	22.332	0.004	0.004	0.000	0.000	0.000
72	B	101	ALA	0	-0.012	-0.015	23.653	0.007	0.007	0.000	0.000	0.000
73	B	102	GLU	-1	-0.947	-0.962	25.197	0.007	0.007	0.000	0.000	0.000
74	B	103	GLU	-1	-0.799	-0.852	24.494	0.011	0.011	0.000	0.000	0.000
75	B	104	GLY	0	-0.028	-0.001	23.163	0.008	0.008	0.000	0.000	0.000
76	B	105	LEU	0	-0.017	-0.015	19.679	0.007	0.007	0.000	0.000	0.000
77	B	106	MET	0	-0.046	0.002	18.631	-0.008	-0.008	0.000	0.000	0.000
78	B	107	ALA	0	-0.008	-0.007	17.054	0.014	0.014	0.000	0.000	0.000
79	B	108	PRO	0	-0.017	-0.011	19.169	-0.012	-0.012	0.000	0.000	0.000
80	B	109	VAL	0	-0.031	-0.008	20.984	-0.003	-0.003	0.000	0.000	0.000
81	B	110	PRO	0	-0.013	0.005	18.870	0.008	0.008	0.000	0.000	0.000
82	B	111	SER	0	0.042	-0.003	22.188	-0.007	-0.007	0.000	0.000	0.000
83	B	112	GLY	0	-0.023	-0.008	23.801	-0.002	-0.002	0.000	0.000	0.000
84	B	113	VAL	0	-0.032	0.007	20.159	-0.007	-0.007	0.000	0.000	0.000
85	B	114	LEU	0	0.031	0.009	22.994	-0.009	-0.009	0.000	0.000	0.000
86	B	115	ASN	0	-0.012	-0.001	25.924	0.010	0.010	0.000	0.000	0.000
87	B	116	THR	0	0.044	-0.010	29.450	-0.002	-0.002	0.000	0.000	0.000
88	B	117	GLY	0	0.030	0.026	31.819	0.001	0.001	0.000	0.000	0.000
89	B	118	LEU	0	-0.063	-0.021	29.810	0.001	0.001	0.000	0.000	0.000
90	B	119	TYR	0	0.011	-0.007	27.082	-0.003	-0.003	0.000	0.000	0.000
91	B	120	ALA	0	0.018	0.014	33.860	0.004	0.004	0.000	0.000	0.000
92	B	121	PRO	0	0.037	-0.002	35.430	-0.002	-0.002	0.000	0.000	0.000
93	B	122	ASN	0	0.098	0.042	35.966	0.001	0.001	0.000	0.000	0.000
94	B	123	THR	0	-0.034	-0.010	31.217	0.000	0.000	0.000	0.000	0.000
95	B	124	ILE	0	-0.010	-0.007	30.246	-0.003	-0.003	0.000	0.000	0.000
96	B	125	ASP	-1	-0.904	-0.954	31.553	-0.029	-0.029	0.000	0.000	0.000
97	B	126	ALA	0	0.002	0.006	31.864	0.002	0.002	0.000	0.000	0.000
98	B	127	ILE	0	-0.035	-0.013	27.001	-0.001	-0.001	0.000	0.000	0.000
99	B	128	LYS	1	0.887	0.941	27.826	0.029	0.029	0.000	0.000	0.000
100	B	129	VAL	0	0.052	0.035	27.846	0.001	0.001	0.000	0.000	0.000
101	B	130	ASN	0	-0.002	-0.008	30.211	0.002	0.002	0.000	0.000	0.000
102	B	131	GLY	0	0.016	0.010	32.845	0.002	0.002	0.000	0.000	0.000
103	B	132	THR	0	-0.030	-0.005	26.546	0.000	0.000	0.000	0.000	0.000
104	B	133	MET	0	-0.041	-0.015	26.747	-0.004	-0.004	0.000	0.000	0.000
105	B	134	TYR	0	0.080	0.024	22.887	0.001	0.001	0.000	0.000	0.000
106	B	135	SER	0	-0.046	-0.014	22.356	-0.007	-0.007	0.000	0.000	0.000
107	B	136	VAL	0	0.033	0.006	21.893	0.008	0.008	0.000	0.000	0.000
108	B	137	PRO	0	-0.006	-0.001	24.125	-0.007	-0.007	0.000	0.000	0.000
109	B	138	VAL	0	-0.042	-0.014	24.303	-0.005	-0.005	0.000	0.000	0.000
110	B	139	SER	0	0.013	-0.009	26.544	-0.001	-0.001	0.000	0.000	0.000
111	B	140	VAL	0	-0.056	-0.012	29.695	0.003	0.003	0.000	0.000	0.000
112	B	141	GLN	0	-0.044	-0.052	30.744	0.003	0.003	0.000	0.000	0.000
113	B	142	VAL	0	0.041	0.016	34.885	0.003	0.003	0.000	0.000	0.000
114	B	143	ALA	0	-0.008	0.017	38.463	-0.001	-0.001	0.000	0.000	0.000
115	B	144	ALA	0	-0.010	-0.005	39.811	0.002	0.002	0.000	0.000	0.000
116	B	145	ILE	0	0.015	0.007	42.621	-0.001	-0.001	0.000	0.000	0.000
117	B	146	TYR	0	-0.003	0.004	38.353	-0.001	-0.001	0.000	0.000	0.000
118	B	147	TYR	0	-0.007	-0.017	44.181	0.001	0.001	0.000	0.000	0.000
119	B	148	ASN	0	0.055	0.022	46.972	-0.002	-0.002	0.000	0.000	0.000
120	B	149	LYS	1	0.972	0.991	47.784	0.042	0.042	0.000	0.000	0.000
121	B	150	LYS	1	0.917	0.964	50.573	0.037	0.037	0.000	0.000	0.000
122	B	151	LEU	0	-0.069	-0.026	50.717	0.001	0.001	0.000	0.000	0.000
123	B	152	VAL	0	0.011	-0.003	51.960	0.001	0.001	0.000	0.000	0.000
124	B	153	PRO	0	-0.019	-0.010	52.524	-0.001	-0.001	0.000	0.000	0.000
125	B	154	GLN	0	-0.046	-0.030	53.531	-0.001	-0.001	0.000	0.000	0.000
126	B	155	PRO	0	-0.005	0.014	50.650	0.001	0.001	0.000	0.000	0.000
127	B	156	PRO	0	-0.011	0.011	51.877	0.001	0.001	0.000	0.000	0.000
128	B	157	GLN	0	-0.011	-0.011	52.887	-0.002	-0.002	0.000	0.000	0.000
129	B	158	THR	0	-0.007	0.000	54.542	0.000	0.000	0.000	0.000	0.000
130	B	159	TRP	0	0.083	0.030	52.138	0.000	0.000	0.000	0.000	0.000
131	B	160	ALA	0	-0.009	-0.010	56.727	0.000	0.000	0.000	0.000	0.000
132	B	161	GLU	-1	-0.880	-0.964	57.405	-0.023	-0.023	0.000	0.000	0.000
133	B	162	PHE	0	0.076	0.034	50.015	0.000	0.000	0.000	0.000	0.000
134	B	163	VAL	0	-0.014	-0.009	55.245	0.000	0.000	0.000	0.000	0.000
135	B	164	LYS	1	0.879	0.951	57.365	0.021	0.021	0.000	0.000	0.000
136	B	165	ASP	-1	-0.795	-0.908	54.394	-0.026	-0.026	0.000	0.000	0.000
137	B	166	ALA	0	-0.028	-0.006	53.543	-0.001	-0.001	0.000	0.000	0.000
138	B	167	ASN	0	-0.061	-0.032	54.553	0.000	0.000	0.000	0.000	0.000
139	B	168	ALA	0	-0.051	-0.015	57.814	0.000	0.000	0.000	0.000	0.000
140	B	169	HIS	0	0.032	0.007	53.579	0.000	0.000	0.000	0.000	0.000
141	B	170	GLY	0	0.038	0.041	52.187	-0.001	-0.001	0.000	0.000	0.000
142	B	171	PHE	0	-0.033	-0.032	46.919	-0.001	-0.001	0.000	0.000	0.000
143	B	172	MET	0	-0.012	-0.006	46.201	0.001	0.001	0.000	0.000	0.000
144	B	173	TYR	0	0.061	-0.007	43.114	-0.001	-0.001	0.000	0.000	0.000
145	B	174	ASP	-1	-0.797	-0.887	38.218	-0.036	-0.036	0.000	0.000	0.000
146	B	175	GLN	0	-0.039	-0.070	41.712	0.001	0.001	0.000	0.000	0.000
147	B	176	ALA	0	0.013	0.023	43.060	0.001	0.001	0.000	0.000	0.000
148	B	177	ASN	0	-0.033	-0.005	36.178	0.002	0.002	0.000	0.000	0.000
149	B	178	LEU	0	0.094	0.017	39.619	-0.001	-0.001	0.000	0.000	0.000
150	B	179	TYR	0	-0.063	-0.026	35.206	0.000	0.000	0.000	0.000	0.000
151	B	180	PHE	0	-0.012	-0.018	36.683	-0.001	-0.001	0.000	0.000	0.000
152	B	181	ASP	-1	-0.845	-0.938	41.160	-0.025	-0.025	0.000	0.000	0.000
153	B	182	TYR	0	0.104	0.045	42.185	0.003	0.003	0.000	0.000	0.000
154	B	183	ALA	0	-0.020	0.004	44.100	0.001	0.001	0.000	0.000	0.000
155	B	184	ILE	0	-0.015	-0.009	45.561	0.001	0.001	0.000	0.000	0.000
156	B	185	ILE	0	0.011	-0.005	45.208	0.001	0.001	0.000	0.000	0.000
157	B	186	GLY	0	0.026	0.021	47.002	0.001	0.001	0.000	0.000	0.000
158	B	187	GLY	0	0.017	0.018	47.932	0.001	0.001	0.000	0.000	0.000
159	B	188	TYR	0	-0.105	-0.078	50.601	0.001	0.001	0.000	0.000	0.000
160	B	189	GLY	0	-0.039	-0.018	51.366	0.001	0.001	0.000	0.000	0.000
161	B	190	GLY	0	-0.017	0.007	49.344	0.001	0.001	0.000	0.000	0.000
162	B	191	TYR	0	-0.060	-0.051	45.607	-0.001	-0.001	0.000	0.000	0.000
163	B	192	VAL	0	0.025	0.017	40.052	0.001	0.001	0.000	0.000	0.000
164	B	193	PHE	0	0.039	0.007	38.179	0.002	0.002	0.000	0.000	0.000
165	B	194	LYS	1	0.935	0.983	43.061	0.012	0.012	0.000	0.000	0.000
166	B	195	ASP	-1	-0.873	-0.938	41.440	-0.019	-0.019	0.000	0.000	0.000
167	B	196	ASN	0	-0.051	-0.037	43.671	0.000	0.000	0.000	0.000	0.000
168	B	197	ASN	0	-0.037	-0.025	43.998	0.000	0.000	0.000	0.000	0.000
169	B	198	GLY	0	0.042	0.026	40.390	0.000	0.000	0.000	0.000	0.000
170	B	199	THR	0	-0.039	-0.013	38.999	0.000	0.000	0.000	0.000	0.000
171	B	200	LEU	0	-0.017	-0.004	37.484	0.001	0.001	0.000	0.000	0.000
172	B	201	ASP	-1	-0.876	-0.943	40.885	-0.006	-0.006	0.000	0.000	0.000
173	B	202	PRO	0	-0.033	-0.032	39.822	-0.001	-0.001	0.000	0.000	0.000
174	B	203	ASN	0	0.004	0.005	41.923	0.001	0.001	0.000	0.000	0.000
175	B	204	ASN	0	-0.043	0.005	45.404	0.000	0.000	0.000	0.000	0.000
176	B	205	ILE	0	0.052	0.014	43.741	-0.001	-0.001	0.000	0.000	0.000
177	B	206	GLY	0	0.037	0.015	46.457	0.001	0.001	0.000	0.000	0.000
178	B	207	LEU	0	-0.052	-0.029	43.130	-0.001	-0.001	0.000	0.000	0.000
179	B	208	ASP	-1	-0.851	-0.936	47.813	-0.011	-0.011	0.000	0.000	0.000
180	B	209	THR	0	-0.012	0.010	51.061	0.001	0.001	0.000	0.000	0.000
181	B	210	PRO	0	0.017	-0.007	53.353	0.000	0.000	0.000	0.000	0.000
182	B	211	GLY	0	0.059	0.033	54.234	0.000	0.000	0.000	0.000	0.000
183	B	212	ALA	0	0.032	0.007	49.905	-0.001	-0.001	0.000	0.000	0.000
184	B	213	VAL	0	0.017	0.016	51.624	-0.001	-0.001	0.000	0.000	0.000
185	B	214	GLN	0	-0.029	-0.007	54.145	0.000	0.000	0.000	0.000	0.000
186	B	215	ALA	0	0.009	0.021	50.389	0.000	0.000	0.000	0.000	0.000
187	B	216	TYR	0	-0.011	-0.030	47.494	-0.001	-0.001	0.000	0.000	0.000
188	B	217	THR	0	-0.031	-0.022	51.765	0.000	0.000	0.000	0.000	0.000
189	B	218	LEU	0	-0.006	0.007	52.817	0.000	0.000	0.000	0.000	0.000
190	B	219	MET	0	-0.024	-0.009	47.439	-0.001	-0.001	0.000	0.000	0.000
191	B	220	ARG	1	0.913	0.968	51.409	0.016	0.016	0.000	0.000	0.000
192	B	221	ASP	-1	-0.896	-0.952	53.604	-0.016	-0.016	0.000	0.000	0.000
193	B	222	MET	0	-0.046	-0.009	49.247	0.000	0.000	0.000	0.000	0.000
194	B	223	VAL	0	-0.019	0.010	51.154	0.000	0.000	0.000	0.000	0.000
195	B	224	SER	0	-0.082	-0.069	54.005	0.001	0.001	0.000	0.000	0.000
196	B	225	LYS	1	0.938	0.981	57.481	0.017	0.017	0.000	0.000	0.000
197	B	226	TYR	0	-0.029	-0.036	56.077	0.000	0.000	0.000	0.000	0.000
198	B	227	HIS	1	0.828	0.931	55.874	0.017	0.017	0.000	0.000	0.000
199	B	228	TRP	0	0.027	0.017	52.148	-0.001	-0.001	0.000	0.000	0.000
200	B	229	MET	0	-0.016	0.028	47.933	-0.002	-0.002	0.000	0.000	0.000
201	B	230	THR	0	0.018	0.007	49.725	0.002	0.002	0.000	0.000	0.000
202	B	231	PRO	0	-0.005	-0.022	49.186	-0.001	-0.001	0.000	0.000	0.000
203	B	232	SER	0	-0.018	0.011	46.347	0.000	0.000	0.000	0.000	0.000
204	B	233	THR	0	-0.008	-0.011	44.896	-0.001	-0.001	0.000	0.000	0.000
205	B	234	ASN	0	0.098	0.038	40.647	-0.001	-0.001	0.000	0.000	0.000
206	B	235	GLY	0	0.056	0.018	38.965	0.000	0.000	0.000	0.000	0.000
207	B	236	SER	0	-0.006	0.006	37.233	-0.003	-0.003	0.000	0.000	0.000
208	B	237	ILE	0	-0.032	-0.005	38.871	-0.001	-0.001	0.000	0.000	0.000
209	B	238	ALA	0	0.019	0.019	42.170	0.000	0.000	0.000	0.000	0.000
210	B	239	LYS	1	0.863	0.924	34.433	0.066	0.066	0.000	0.000	0.000
211	B	240	ALA	0	-0.033	-0.016	40.665	-0.001	-0.001	0.000	0.000	0.000
212	B	241	GLU	-1	-0.891	-0.964	41.640	-0.032	-0.032	0.000	0.000	0.000
213	B	242	PHE	0	-0.022	-0.011	42.368	0.001	0.001	0.000	0.000	0.000
214	B	243	LEU	0	-0.029	-0.014	38.067	0.000	0.000	0.000	0.000	0.000
215	B	244	ALA	0	-0.056	-0.022	42.741	0.000	0.000	0.000	0.000	0.000
216	B	245	GLY	0	-0.043	-0.019	45.548	0.001	0.001	0.000	0.000	0.000
217	B	246	LYS	1	0.852	0.928	47.855	0.034	0.034	0.000	0.000	0.000
218	B	247	ILE	0	-0.022	0.010	45.481	0.002	0.002	0.000	0.000	0.000
219	B	248	GLY	0	0.008	-0.005	48.467	-0.002	-0.002	0.000	0.000	0.000
220	B	249	MET	0	-0.041	-0.018	47.544	-0.001	-0.001	0.000	0.000	0.000
221	B	250	TYR	0	-0.019	-0.029	38.678	0.001	0.001	0.000	0.000	0.000
222	B	251	VAL	0	-0.021	0.002	41.379	-0.001	-0.001	0.000	0.000	0.000
223	B	252	SER	0	-0.047	-0.036	37.774	-0.001	-0.001	0.000	0.000	0.000
224	B	253	GLY	0	0.073	0.012	36.127	0.002	0.002	0.000	0.000	0.000
225	B	254	PRO	0	-0.020	-0.015	33.324	-0.001	-0.001	0.000	0.000	0.000
226	B	255	TRP	0	-0.013	0.021	31.233	-0.005	-0.005	0.000	0.000	0.000
227	B	256	ASP	-1	-0.748	-0.852	32.357	-0.064	-0.064	0.000	0.000	0.000
228	B	257	THR	0	-0.035	-0.022	34.582	0.003	0.003	0.000	0.000	0.000
229	B	258	ALA	0	0.049	0.019	32.338	0.002	0.002	0.000	0.000	0.000
230	B	259	ASP	-1	-0.858	-0.922	33.643	-0.075	-0.075	0.000	0.000	0.000
231	B	260	ILE	0	-0.006	-0.003	35.874	0.004	0.004	0.000	0.000	0.000
232	B	261	GLU	-1	-0.909	-0.959	37.031	-0.066	-0.066	0.000	0.000	0.000
233	B	262	LYS	1	0.911	0.968	34.159	0.074	0.074	0.000	0.000	0.000
234	B	263	ALA	0	-0.079	-0.032	38.291	0.002	0.002	0.000	0.000	0.000
235	B	264	LYS	1	0.882	0.937	41.205	0.054	0.054	0.000	0.000	0.000
236	B	265	ILE	0	-0.024	0.005	42.856	0.003	0.003	0.000	0.000	0.000
237	B	266	ASP	-1	-0.914	-0.951	44.096	-0.043	-0.043	0.000	0.000	0.000
238	B	267	PHE	0	-0.013	-0.023	40.033	0.002	0.002	0.000	0.000	0.000
239	B	268	GLY	0	0.004	0.004	45.319	-0.001	-0.001	0.000	0.000	0.000
240	B	269	VAL	0	-0.034	-0.014	41.437	0.000	0.000	0.000	0.000	0.000
241	B	270	THR	0	-0.032	-0.017	44.707	0.001	0.001	0.000	0.000	0.000
242	B	271	PRO	0	0.001	0.001	45.856	-0.001	-0.001	0.000	0.000	0.000
243	B	272	TRP	0	0.017	0.009	43.626	0.001	0.001	0.000	0.000	0.000
244	B	273	PRO	0	-0.032	0.010	48.070	0.000	0.000	0.000	0.000	0.000
245	B	274	THR	0	0.009	-0.010	51.480	0.000	0.000	0.000	0.000	0.000
246	B	275	LEU	0	0.023	-0.003	50.714	0.000	0.000	0.000	0.000	0.000
247	B	276	PRO	0	-0.039	-0.015	54.619	0.001	0.001	0.000	0.000	0.000
248	B	277	ASN	0	-0.024	0.001	54.671	0.000	0.000	0.000	0.000	0.000
249	B	278	GLY	0	-0.014	-0.007	57.830	0.001	0.001	0.000	0.000	0.000
250	B	279	LYS	1	0.886	0.952	53.846	0.017	0.017	0.000	0.000	0.000
251	B	280	HIS	0	0.024	0.009	50.044	-0.001	-0.001	0.000	0.000	0.000
252	B	281	ALA	0	0.029	0.023	47.865	0.001	0.001	0.000	0.000	0.000
253	B	282	THR	0	-0.030	-0.021	45.507	0.000	0.000	0.000	0.000	0.000
254	B	283	PRO	0	-0.029	0.005	41.431	0.000	0.000	0.000	0.000	0.000
255	B	284	PHE	0	0.045	0.012	37.598	0.001	0.001	0.000	0.000	0.000
256	B	285	LEU	0	-0.011	-0.001	35.694	-0.002	-0.002	0.000	0.000	0.000
257	B	286	GLY	0	-0.016	-0.023	33.507	0.002	0.002	0.000	0.000	0.000
258	B	287	VAL	0	-0.011	-0.009	28.808	-0.003	-0.003	0.000	0.000	0.000
259	B	288	ILE	0	-0.027	0.020	25.455	-0.001	-0.001	0.000	0.000	0.000
260	B	289	THR	0	-0.008	-0.026	24.358	-0.002	-0.002	0.000	0.000	0.000
261	B	290	ALA	0	0.023	0.010	19.447	-0.010	-0.010	0.000	0.000	0.000
262	B	291	PHE	0	-0.022	-0.023	18.584	0.012	0.012	0.000	0.000	0.000
263	B	292	VAL	0	0.028	0.017	13.603	-0.028	-0.028	0.000	0.000	0.000
264	B	293	ASN	0	0.033	0.027	13.282	0.049	0.049	0.000	0.000	0.000
265	B	294	LYS	1	0.922	0.965	14.427	-0.048	-0.048	0.000	0.000	0.000
266	B	295	GLU	-1	-0.954	-0.992	12.211	0.147	0.147	0.000	0.000	0.000
267	B	296	SER	0	-0.033	-0.038	9.814	0.078	0.078	0.000	0.000	0.000
268	B	297	LYS	1	0.939	0.951	7.051	-0.564	-0.564	0.000	0.000	0.000
269	B	298	THR	0	-0.015	-0.001	6.351	0.012	0.012	0.000	0.000	0.000
270	B	299	GLN	0	0.008	0.010	9.201	-0.107	-0.107	0.000	0.000	0.000
271	B	300	ALA	0	-0.016	0.003	12.656	-0.024	-0.024	0.000	0.000	0.000
272	B	301	ALA	0	0.039	0.013	9.757	-0.007	-0.007	0.000	0.000	0.000
273	B	302	ASP	-1	-0.742	-0.853	10.034	-0.320	-0.320	0.000	0.000	0.000
274	B	303	TRP	0	0.030	-0.013	12.390	-0.013	-0.013	0.000	0.000	0.000
275	B	304	SER	0	0.018	0.036	14.413	0.003	0.003	0.000	0.000	0.000
276	B	305	LEU	0	0.000	0.008	11.612	0.008	0.008	0.000	0.000	0.000
277	B	306	VAL	0	0.021	0.000	14.951	0.016	0.016	0.000	0.000	0.000
278	B	307	GLN	0	-0.020	-0.002	17.542	0.005	0.005	0.000	0.000	0.000
279	B	308	ALA	0	-0.027	-0.006	17.574	0.014	0.014	0.000	0.000	0.000
280	B	309	LEU	0	-0.036	-0.020	16.052	0.013	0.013	0.000	0.000	0.000
281	B	310	THR	0	-0.016	-0.021	20.033	0.020	0.020	0.000	0.000	0.000
282	B	311	SER	0	0.031	0.038	23.017	0.020	0.020	0.000	0.000	0.000
283	B	312	ALA	0	0.055	0.008	24.828	0.002	0.002	0.000	0.000	0.000
284	B	313	GLN	0	0.007	0.004	24.771	0.011	0.011	0.000	0.000	0.000
285	B	314	ALA	0	0.027	0.013	23.364	0.000	0.000	0.000	0.000	0.000
286	B	315	GLN	0	0.058	0.011	25.311	0.010	0.010	0.000	0.000	0.000
287	B	316	GLN	0	-0.048	-0.018	28.151	0.009	0.009	0.000	0.000	0.000
288	B	317	MET	0	-0.071	-0.021	24.240	0.003	0.003	0.000	0.000	0.000
289	B	318	TYR	0	0.027	-0.008	22.171	-0.003	-0.003	0.000	0.000	0.000
290	B	319	PHE	0	-0.007	0.013	28.506	0.005	0.005	0.000	0.000	0.000
291	B	320	ARG	1	0.843	0.907	27.976	0.121	0.121	0.000	0.000	0.000
292	B	321	ASP	-1	-0.791	-0.857	28.678	-0.116	-0.116	0.000	0.000	0.000
293	B	322	SER	0	-0.037	-0.014	30.455	0.001	0.001	0.000	0.000	0.000
294	B	323	GLN	0	-0.013	-0.006	32.548	0.009	0.009	0.000	0.000	0.000
295	B	324	GLN	0	0.049	0.048	29.416	0.013	0.013	0.000	0.000	0.000
296	B	325	ILE	0	0.008	0.008	32.562	-0.002	-0.002	0.000	0.000	0.000
297	B	326	PRO	0	0.020	0.008	30.931	-0.002	-0.002	0.000	0.000	0.000
298	B	327	ALA	0	0.033	0.034	29.369	0.006	0.006	0.000	0.000	0.000
299	B	328	LEU	0	-0.052	-0.014	28.068	0.006	0.006	0.000	0.000	0.000
300	B	329	LEU	0	0.053	0.013	32.008	0.001	0.001	0.000	0.000	0.000
301	B	330	SER	0	-0.058	-0.038	33.117	0.001	0.001	0.000	0.000	0.000
302	B	331	VAL	0	0.056	0.030	31.001	0.001	0.001	0.000	0.000	0.000
303	B	332	GLN	0	-0.022	-0.003	34.443	0.004	0.004	0.000	0.000	0.000
304	B	333	ARG	1	0.927	0.972	36.971	0.049	0.049	0.000	0.000	0.000
305	B	334	SER	0	-0.029	-0.004	36.757	0.002	0.002	0.000	0.000	0.000
306	B	335	SER	0	0.041	0.003	38.877	0.000	0.000	0.000	0.000	0.000
307	B	336	ALA	0	0.022	0.009	37.700	0.001	0.001	0.000	0.000	0.000
308	B	337	VAL	0	-0.001	0.017	35.703	0.000	0.000	0.000	0.000	0.000
309	B	338	GLN	0	-0.043	-0.039	38.781	0.004	0.004	0.000	0.000	0.000
310	B	339	SER	0	-0.063	-0.021	42.191	0.002	0.002	0.000	0.000	0.000
311	B	340	SER	0	-0.002	0.015	40.006	0.001	0.001	0.000	0.000	0.000
312	B	341	PRO	0	0.042	-0.002	42.049	0.001	0.001	0.000	0.000	0.000
313	B	342	THR	0	0.052	0.023	37.249	0.003	0.003	0.000	0.000	0.000
314	B	343	PHE	0	0.023	0.008	38.513	0.001	0.001	0.000	0.000	0.000
315	B	344	LYS	1	0.899	0.957	40.558	0.038	0.038	0.000	0.000	0.000
316	B	345	ALA	0	0.053	0.020	42.858	0.002	0.002	0.000	0.000	0.000
317	B	346	PHE	0	0.026	0.005	37.265	0.002	0.002	0.000	0.000	0.000
318	B	347	VAL	0	-0.021	-0.016	41.447	0.002	0.002	0.000	0.000	0.000
319	B	348	GLU	-1	-0.937	-0.959	43.267	-0.032	-0.032	0.000	0.000	0.000
320	B	349	GLN	0	-0.012	-0.024	43.155	0.004	0.004	0.000	0.000	0.000
321	B	350	LEU	0	0.004	0.011	39.141	0.001	0.001	0.000	0.000	0.000
322	B	351	ARG	1	0.902	0.951	42.723	0.029	0.029	0.000	0.000	0.000
323	B	352	TYR	0	-0.026	-0.016	45.246	0.002	0.002	0.000	0.000	0.000
324	B	353	ALA	0	-0.018	0.002	40.606	0.001	0.001	0.000	0.000	0.000
325	B	354	VAL	0	-0.005	0.006	40.888	0.001	0.001	0.000	0.000	0.000
326	B	355	PRO	0	-0.013	-0.004	36.569	-0.002	-0.002	0.000	0.000	0.000
327	B	356	MET	0	-0.018	0.012	32.308	0.003	0.003	0.000	0.000	0.000
328	B	357	PRO	0	0.024	0.011	35.270	-0.001	-0.001	0.000	0.000	0.000
329	B	358	ASN	0	-0.017	-0.015	30.794	0.002	0.002	0.000	0.000	0.000
330	B	359	ILE	0	-0.004	0.021	31.525	0.001	0.001	0.000	0.000	0.000
331	B	360	PRO	0	0.058	0.023	30.813	-0.003	-0.003	0.000	0.000	0.000
332	B	361	GLN	0	0.069	0.016	32.642	-0.002	-0.002	0.000	0.000	0.000
333	B	362	MET	0	-0.018	0.015	34.080	0.001	0.001	0.000	0.000	0.000
334	B	363	GLN	0	0.006	-0.005	30.363	-0.002	-0.002	0.000	0.000	0.000
335	B	364	ALA	0	0.020	0.014	33.692	0.000	0.000	0.000	0.000	0.000
336	B	365	VAL	0	-0.004	-0.007	36.756	0.000	0.000	0.000	0.000	0.000
337	B	366	TRP	0	-0.046	-0.047	33.005	0.001	0.001	0.000	0.000	0.000
338	B	367	GLN	0	-0.057	-0.036	32.828	-0.002	-0.002	0.000	0.000	0.000
339	B	368	ALA	0	0.025	0.030	36.723	0.001	0.001	0.000	0.000	0.000
340	B	369	MET	0	-0.028	0.014	36.953	0.001	0.001	0.000	0.000	0.000
341	B	370	SER	0	-0.001	0.006	40.518	0.000	0.000	0.000	0.000	0.000
342	B	371	ILE	0	0.039	0.020	42.145	0.000	0.000	0.000	0.000	0.000
343	B	372	LEU	0	0.022	0.006	43.003	0.001	0.001	0.000	0.000	0.000
344	B	373	GLN	0	-0.025	-0.023	44.175	-0.001	-0.001	0.000	0.000	0.000
345	B	374	ASN	0	-0.051	-0.040	46.201	0.001	0.001	0.000	0.000	0.000
346	B	375	ILE	0	0.035	0.034	49.053	0.001	0.001	0.000	0.000	0.000
347	B	376	ILE	0	0.030	0.018	46.850	0.001	0.001	0.000	0.000	0.000
348	B	377	ALA	0	-0.082	-0.034	49.778	0.000	0.000	0.000	0.000	0.000
349	B	378	GLY	0	-0.058	-0.035	51.627	0.001	0.001	0.000	0.000	0.000
350	B	379	LYS	1	0.850	0.928	51.673	0.015	0.015	0.000	0.000	0.000
351	B	380	VAL	0	0.029	0.026	50.987	0.001	0.001	0.000	0.000	0.000
352	B	381	SER	0	0.015	0.017	54.201	-0.001	-0.001	0.000	0.000	0.000
353	B	382	PRO	0	0.085	0.031	53.426	0.000	0.000	0.000	0.000	0.000
354	B	383	GLU	-1	-0.862	-0.946	53.488	-0.011	-0.011	0.000	0.000	0.000
355	B	384	GLN	0	-0.099	-0.067	53.414	0.001	0.001	0.000	0.000	0.000
356	B	385	GLY	0	0.042	0.010	51.123	0.000	0.000	0.000	0.000	0.000
357	B	386	ALA	0	0.014	0.008	49.590	0.000	0.000	0.000	0.000	0.000
358	B	387	LYS	1	0.925	0.962	49.572	0.008	0.008	0.000	0.000	0.000
359	B	388	ASP	-1	-0.816	-0.899	48.901	-0.008	-0.008	0.000	0.000	0.000
360	B	389	PHE	0	-0.053	-0.015	42.176	0.000	0.000	0.000	0.000	0.000
361	B	390	VAL	0	0.033	0.018	44.930	0.000	0.000	0.000	0.000	0.000
362	B	391	GLN	0	0.015	0.015	45.469	0.001	0.001	0.000	0.000	0.000
363	B	392	ASN	0	-0.093	-0.061	43.067	0.002	0.002	0.000	0.000	0.000
364	B	393	ILE	0	-0.011	0.006	40.603	0.000	0.000	0.000	0.000	0.000
365	B	394	GLN	0	-0.039	-0.043	41.057	0.001	0.001	0.000	0.000	0.000
366	B	395	LYS	1	0.870	0.966	42.196	0.005	0.005	0.000	0.000	0.000
367	B	396	NME	0	0.019	0.022	38.232	0.002	0.002	0.000	0.000	0.000
368	B	1396	MLR	0	0.078	0.057	27.714	0.006	0.006	0.000	0.000	0.000
369	A	2005	HOH	0	0.002	0.013	24.405	-0.007	-0.007	0.000	0.000	0.000
370	A	2010	HOH	0	0.023	-0.001	22.100	-0.007	-0.007	0.000	0.000	0.000
371	A	2011	HOH	0	0.039	0.033	18.164	0.004	0.004	0.000	0.000	0.000
372	A	2147	HOH	0	0.049	0.044	48.202	0.000	0.000	0.000	0.000	0.000
373	A	2150	HOH	0	0.023	0.021	40.775	0.000	0.000	0.000	0.000	0.000
374	A	2153	HOH	0	-0.041	-0.035	38.022	-0.001	-0.001	0.000	0.000	0.000
375	A	2160	HOH	0	0.029	0.019	49.713	-0.001	-0.001	0.000	0.000	0.000
376	B	2004	HOH	0	-0.023	-0.016	33.052	-0.002	-0.002	0.000	0.000	0.000
377	B	2115	HOH	0	-0.014	-0.012	35.115	0.001	0.001	0.000	0.000	0.000
378	B	2151	HOH	0	-0.012	-0.011	8.626	0.045	0.045	0.000	0.000	0.000
379	B	2240	HOH	0	-0.020	-0.019	31.858	-0.002	-0.002	0.000	0.000	0.000
380	B	2241	HOH	0	-0.020	-0.018	29.838	0.001	0.001	0.000	0.000	0.000
381	B	2242	HOH	0	0.000	0.008	37.760	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:30:ACE)