FMO DATABASE

FMODB ID: XMN4Z

Calculation Name: 1VE4-A-Xray20

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 1VE4

Chain ID: A

ChEMBL ID:

UniProt ID: P62381

Base Structure: X-ray

Registration Date: 2018-06-07

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	351
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2714505.988811
FMO2-HF: Nuclear repulsion	2625529.234721
FMO2-HF: Total energy	-88976.754089
FMO2-MP2: Total energy	-89235.690461

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-39.781	-49.27	62.578	-25.157	-27.932	-0.081

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : 0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ARG	1	0.900	0.972	2.627	-3.379	0.611	1.602	-1.703	-3.888	0.001
4	A	4	PHE	0	0.000	0.022	2.119	-0.626	0.697	3.273	-1.215	-3.382	-0.004
5	A	5	ALA	0	0.026	0.022	4.414	-0.603	-0.612	-0.001	-0.031	0.041	0.000
6	A	6	LEU	0	-0.057	-0.032	4.881	0.548	0.548	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.008	-0.004	2.195	-3.254	-0.088	1.849	-2.021	-2.994	-0.017
8	A	8	VAL	0	0.000	-0.010	4.543	0.384	0.497	-0.001	-0.014	-0.098	0.000
9	A	9	ALA	0	0.022	0.013	7.868	0.206	0.206	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.015	-0.007	9.073	0.070	0.070	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.005	0.015	12.604	0.048	0.048	0.000	0.000	0.000	0.000
12	A	12	LYN	0	0.054	0.039	14.950	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.041	0.009	16.974	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.925	0.958	20.745	0.037	0.037	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.012	0.006	19.435	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.000	0.023	13.738	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.968	0.979	18.271	0.089	0.089	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.804	-0.882	20.649	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.017	0.007	16.546	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.044	-0.046	14.533	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.821	-0.912	17.196	-0.181	-0.181	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.000	0.012	18.359	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.014	-0.002	12.785	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.961	1.016	16.393	0.158	0.158	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.946	0.994	17.744	0.125	0.125	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.007	0.010	17.205	0.019	0.019	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.008	-0.003	17.651	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.026	0.001	11.137	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.872	-0.919	13.938	-0.283	-0.283	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.048	-0.038	11.643	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.039	-0.004	10.171	0.044	0.044	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.862	-0.912	13.304	-0.148	-0.148	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.029	0.015	13.313	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.905	-0.973	15.063	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.016	0.024	16.291	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.874	-0.940	14.831	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.805	0.896	7.271	0.031	0.031	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.010	-0.019	10.655	0.043	0.043	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.098	0.004	10.215	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.018	0.015	3.038	-0.867	-0.004	0.154	-0.207	-0.810	-0.002
41	A	41	HIS	0	0.004	0.016	7.493	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.063	0.024	7.745	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.902	0.960	8.529	0.499	0.499	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.729	-0.850	7.715	-0.797	-0.797	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.012	-0.003	7.409	0.126	0.126	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.016	0.006	8.366	0.074	0.074	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.028	-0.016	7.290	-0.448	-0.448	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.018	-0.020	4.701	0.225	0.333	-0.001	-0.010	-0.098	0.000
49	A	49	LEU	0	-0.033	-0.016	6.820	-0.347	-0.347	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	-0.005	4.295	-0.132	0.231	0.011	-0.067	-0.307	0.000
51	A	51	GLU	-1	-0.787	-0.884	8.013	-0.178	-0.178	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.006	-0.005	8.329	0.048	0.048	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.923	0.967	12.362	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.041	-0.002	14.707	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.909	0.957	16.060	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.806	-0.894	12.416	0.063	0.063	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.012	0.010	11.209	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.008	-0.022	11.024	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.011	11.120	0.040	0.040	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.010	-0.017	5.656	0.121	0.121	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.003	0.008	6.891	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.826	-0.909	8.632	0.477	0.477	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.044	-0.028	8.546	0.106	0.106	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.022	0.006	6.317	0.239	0.239	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.015	0.007	2.573	1.409	2.881	0.690	-0.496	-1.666	-0.001
66	A	66	ALA	0	0.045	0.024	1.876	-12.813	-14.452	9.673	-4.295	-3.739	-0.043
67	A	67	GLU	-1	-0.762	-0.852	3.755	-0.770	-0.366	0.005	-0.199	-0.209	-0.001
68	A	68	ILE	0	-0.010	-0.008	6.629	0.304	0.304	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.055	0.021	8.677	-0.266	-0.266	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.016	0.009	11.242	0.074	0.074	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.005	-0.012	14.842	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.008	0.015	16.860	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.867	0.911	20.323	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.693	-0.823	22.352	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.005	0.012	17.734	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.017	-0.007	16.545	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.051	-0.010	20.151	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.716	-0.828	22.667	0.035	0.035	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.009	0.046	17.788	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.015	0.012	20.268	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.867	0.922	14.268	-0.147	-0.147	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.860	-0.920	17.314	0.112	0.112	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.019	-0.001	12.847	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.051	-0.033	15.143	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.757	-0.877	15.875	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.072	-0.022	16.323	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.050	0.005	18.640	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.745	-0.827	20.179	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.032	17.598	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.043	0.044	22.241	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.014	0.011	19.693	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.030	-0.007	23.923	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.013	-0.001	24.953	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.071	-0.025	26.362	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.831	0.887	29.333	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.007	0.021	26.811	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.016	-0.011	30.931	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.009	0.012	34.435	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.015	-0.024	34.794	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.864	0.912	38.474	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.948	0.968	41.620	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.013	0.014	44.449	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.002	0.003	47.006	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.890	-0.940	45.284	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.024	-0.030	46.747	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.016	0.025	48.727	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.022	-0.034	47.026	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.056	0.036	40.305	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.914	0.968	42.836	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.876	0.934	38.322	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.011	0.003	34.645	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.015	0.005	34.050	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.035	-0.044	29.650	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.914	0.973	25.325	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.072	-0.039	24.033	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.030	0.015	25.514	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.014	0.009	23.372	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.041	-0.023	26.639	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.018	-0.002	28.100	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.025	0.021	30.478	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.839	0.900	26.015	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.027	0.022	31.485	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.012	-0.017	33.716	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.992	1.001	33.867	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-1.014	-0.996	32.696	0.022	0.022	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.777	0.840	36.593	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.014	0.004	39.331	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	TRP	0	-0.062	-0.026	39.811	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.021	0.014	39.280	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.033	-0.020	38.874	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.874	-0.929	37.455	0.027	0.027	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.013	0.005	31.438	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.039	-0.011	33.383	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.749	-0.864	25.229	0.036	0.036	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.022	-0.009	29.650	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.006	-0.027	25.750	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.011	-0.023	26.581	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.012	0.012	29.032	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.009	0.016	29.900	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.703	-0.835	33.018	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.032	0.004	35.482	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.009	0.018	35.813	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.001	0.014	37.816	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.013	0.008	40.270	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.045	-0.044	40.119	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.030	0.004	42.446	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.048	0.012	36.798	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.013	-0.014	38.055	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.759	-0.862	40.127	0.011	0.011	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.039	-0.004	39.341	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.002	0.007	34.588	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.038	0.035	30.801	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.713	-0.801	29.513	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.009	-0.004	26.910	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.030	-0.001	29.715	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.004	-0.018	28.561	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.052	-0.058	32.250	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.031	0.005	35.206	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.013	-0.001	36.481	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.047	0.046	34.117	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.009	0.004	36.375	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.909	0.966	38.270	0.013	0.013	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.013	0.036	39.631	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.019	0.039	39.224	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.005	0.009	41.295	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.081	-0.041	38.632	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.055	0.025	42.042	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.748	-0.846	36.872	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.044	-0.015	39.995	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.739	-0.821	38.103	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.016	0.009	34.538	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.039	-0.025	32.830	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.007	0.004	29.262	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.047	0.057	30.065	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.012	-0.028	24.630	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.016	0.009	24.495	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.034	0.012	19.702	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.792	0.881	18.833	0.048	0.048	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.007	0.006	13.494	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.013	-0.010	12.234	0.040	0.040	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.006	-0.016	11.134	-0.077	-0.077	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.055	0.059	8.795	0.146	0.146	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.949	0.944	10.757	-0.115	-0.115	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.009	-0.037	10.493	0.056	0.056	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.064	0.016	7.969	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.016	0.008	9.710	-0.131	-0.131	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.864	0.983	12.888	-0.527	-0.527	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.006	0.013	10.640	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.917	0.958	4.845	-0.153	-0.153	0.000	0.000	0.000	0.000
190	A	190	ARG	1	1.002	1.021	11.439	-0.118	-0.118	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.001	-0.008	14.830	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.087	0.058	11.123	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.051	0.014	9.493	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.928	0.985	13.425	0.050	0.050	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.026	0.014	16.433	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.068	0.064	12.549	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.034	-0.016	15.156	0.012	0.012	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.030	-0.016	17.707	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.890	0.944	19.416	0.131	0.131	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.046	0.006	15.611	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.830	0.915	20.207	0.061	0.061	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.818	-0.886	23.103	-0.081	-0.081	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.098	-0.033	20.927	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.026	0.016	22.331	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.002	0.004	24.958	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	SER	-1	-0.930	-0.952	27.391	-0.055	-0.055	0.000	0.000	0.000	0.000
207	A	1001	SO4	-2	-1.586	-1.735	31.934	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	1002	GOL	0	0.007	0.031	1.790	-2.334	-3.891	11.304	-3.660	-6.087	-0.011
209	A	1003	HOH	0	-0.012	-0.005	23.377	0.001	0.001	0.000	0.000	0.000	0.000
210	A	1004	HOH	0	0.013	0.010	2.110	-6.949	-6.584	4.329	-2.706	-1.988	-0.036
211	A	1005	HOH	0	0.013	-0.007	34.553	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1006	HOH	0	-0.014	-0.014	6.526	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	1007	HOH	0	-0.015	-0.018	22.570	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	1008	HOH	0	0.045	0.033	11.292	0.011	0.011	0.000	0.000	0.000	0.000
215	A	1009	HOH	0	0.037	0.019	19.323	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1010	HOH	0	-0.037	-0.031	21.240	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	1011	HOH	0	-0.004	-0.028	29.309	0.001	0.001	0.000	0.000	0.000	0.000
218	A	1012	HOH	0	-0.056	-0.045	7.334	0.007	0.007	0.000	0.000	0.000	0.000
219	A	1013	HOH	0	-0.016	-0.017	19.072	0.002	0.002	0.000	0.000	0.000	0.000
220	A	1014	HOH	0	-0.026	-0.016	12.213	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	1016	HOH	0	-0.033	-0.027	32.699	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1017	HOH	0	-0.033	-0.019	16.817	0.001	0.001	0.000	0.000	0.000	0.000
223	A	1018	HOH	0	-0.014	-0.013	45.507	0.000	0.000	0.000	0.000	0.000	0.000
224	A	1019	HOH	0	-0.016	-0.017	42.747	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1020	HOH	0	-0.040	-0.037	30.361	0.001	0.001	0.000	0.000	0.000	0.000
226	A	1021	HOH	0	-0.038	-0.032	25.450	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1022	HOH	0	0.036	0.018	28.328	0.001	0.001	0.000	0.000	0.000	0.000
228	A	1023	HOH	0	-0.022	-0.021	22.634	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	1026	HOH	0	-0.038	-0.042	22.486	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1027	HOH	0	-0.035	-0.037	37.748	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1028	HOH	0	-0.045	-0.058	23.202	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	1029	HOH	0	-0.026	-0.034	31.148	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1030	HOH	0	0.003	-0.002	28.753	0.002	0.002	0.000	0.000	0.000	0.000
234	A	1031	HOH	0	0.021	-0.007	16.924	0.001	0.001	0.000	0.000	0.000	0.000
235	A	1032	HOH	0	0.051	0.034	9.449	0.048	0.048	0.000	0.000	0.000	0.000
236	A	1033	HOH	0	-0.041	-0.029	27.374	0.002	0.002	0.000	0.000	0.000	0.000
237	A	1034	HOH	0	0.025	0.016	12.855	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	1036	HOH	0	-0.054	-0.047	22.954	0.003	0.003	0.000	0.000	0.000	0.000
239	A	1039	HOH	0	0.007	0.008	19.016	0.001	0.001	0.000	0.000	0.000	0.000
240	A	1040	HOH	0	-0.041	-0.032	40.307	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1041	HOH	0	0.039	0.024	39.894	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1042	HOH	0	-0.008	-0.008	13.312	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	1043	HOH	0	-0.029	-0.024	32.454	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1044	HOH	0	-0.035	-0.037	15.125	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	1045	HOH	0	-0.026	-0.021	30.234	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	1046	HOH	0	0.031	0.020	22.060	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	1047	HOH	0	-0.026	-0.020	7.218	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	1048	HOH	0	-0.023	-0.015	32.255	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1049	HOH	0	0.001	-0.001	21.641	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	1050	HOH	0	0.037	0.025	27.911	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1051	HOH	0	0.007	-0.003	16.358	0.002	0.002	0.000	0.000	0.000	0.000
252	A	1052	HOH	0	0.009	0.009	31.682	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1053	HOH	0	-0.029	-0.013	34.517	0.001	0.001	0.000	0.000	0.000	0.000
254	A	1054	HOH	0	0.015	0.007	11.950	-0.035	-0.035	0.000	0.000	0.000	0.000
255	A	1055	HOH	0	-0.035	-0.033	19.351	0.008	0.008	0.000	0.000	0.000	0.000
256	A	1057	HOH	0	-0.021	-0.015	19.386	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	1058	HOH	0	0.030	0.031	53.586	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1059	HOH	0	-0.009	0.003	36.297	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1060	HOH	0	0.006	0.013	43.281	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1061	HOH	0	-0.032	-0.023	18.104	0.010	0.010	0.000	0.000	0.000	0.000
261	A	1062	HOH	0	-0.026	-0.018	27.702	0.002	0.002	0.000	0.000	0.000	0.000
262	A	1063	HOH	0	-0.064	-0.044	25.313	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	1065	HOH	0	-0.015	-0.004	32.397	0.001	0.001	0.000	0.000	0.000	0.000
264	A	1066	HOH	0	-0.002	-0.011	27.771	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	1070	HOH	0	-0.069	-0.053	43.828	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1071	HOH	0	-0.004	-0.010	24.330	0.003	0.003	0.000	0.000	0.000	0.000
267	A	1072	HOH	0	0.006	0.005	5.163	-0.845	-0.830	-0.001	-0.002	-0.012	0.000
268	A	1073	HOH	0	0.030	0.030	22.628	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	1074	HOH	0	0.017	0.005	25.367	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	1075	HOH	0	-0.039	-0.025	45.720	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1076	HOH	0	-0.021	-0.017	22.191	0.001	0.001	0.000	0.000	0.000	0.000
272	A	1077	HOH	0	-0.073	-0.071	32.017	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1078	HOH	0	-0.061	-0.050	43.638	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1079	HOH	0	-0.062	-0.050	36.698	0.001	0.001	0.000	0.000	0.000	0.000
275	A	1080	HOH	0	0.058	0.048	45.909	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1083	HOH	0	-0.034	-0.038	10.183	0.025	0.025	0.000	0.000	0.000	0.000
277	A	1084	HOH	0	0.033	0.020	13.554	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	1085	HOH	0	-0.023	-0.020	11.737	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	1088	HOH	0	-0.026	-0.018	11.834	0.019	0.019	0.000	0.000	0.000	0.000
280	A	1089	HOH	0	-0.034	-0.028	23.990	0.003	0.003	0.000	0.000	0.000	0.000
281	A	1091	HOH	0	-0.035	-0.024	45.228	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1092	HOH	0	-0.022	-0.011	44.215	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1093	HOH	0	-0.050	-0.034	23.828	0.003	0.003	0.000	0.000	0.000	0.000
284	A	1094	HOH	0	-0.039	-0.024	11.392	0.042	0.042	0.000	0.000	0.000	0.000
285	A	1095	HOH	0	-0.032	-0.016	28.140	0.002	0.002	0.000	0.000	0.000	0.000
286	A	1096	HOH	0	-0.010	-0.016	46.941	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1097	HOH	0	-0.042	-0.034	44.073	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1098	HOH	0	-0.027	-0.032	42.652	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1100	HOH	0	-0.016	-0.018	7.955	0.104	0.104	0.000	0.000	0.000	0.000
290	A	1101	HOH	0	-0.021	-0.027	21.284	0.007	0.007	0.000	0.000	0.000	0.000
291	A	1102	HOH	0	0.021	0.020	35.286	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1103	HOH	0	-0.030	-0.017	11.527	0.019	0.019	0.000	0.000	0.000	0.000
293	A	1105	HOH	0	-0.042	-0.030	9.136	0.016	0.016	0.000	0.000	0.000	0.000
294	A	1106	HOH	0	0.041	0.026	31.399	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	1107	HOH	0	0.009	-0.007	7.062	0.008	0.008	0.000	0.000	0.000	0.000
296	A	1110	HOH	0	-0.014	-0.013	39.115	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1112	HOH	0	-0.041	-0.039	32.152	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	1113	HOH	0	-0.055	-0.054	24.884	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1114	HOH	0	-0.058	-0.052	20.677	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	1120	HOH	0	-0.038	-0.019	19.794	0.003	0.003	0.000	0.000	0.000	0.000
301	A	1121	HOH	0	-0.039	-0.030	48.758	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1122	HOH	0	-0.030	-0.031	15.083	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	1123	HOH	0	-0.002	0.007	12.086	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	1124	HOH	0	0.004	0.000	17.394	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	1125	HOH	0	-0.017	-0.014	13.414	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	1127	HOH	0	-0.025	-0.024	27.262	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1128	HOH	0	0.006	0.010	5.514	-0.055	-0.055	0.000	0.000	0.000	0.000
308	A	1129	HOH	0	-0.003	-0.012	36.390	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1130	HOH	0	-0.018	0.010	23.694	0.002	0.002	0.000	0.000	0.000	0.000
310	A	1131	HOH	0	0.018	0.013	23.133	0.006	0.006	0.000	0.000	0.000	0.000
311	A	1133	HOH	0	-0.045	-0.023	39.877	0.001	0.001	0.000	0.000	0.000	0.000
312	A	1134	HOH	0	-0.060	-0.061	1.681	-8.693	-27.159	29.692	-8.531	-2.695	0.033
313	A	1135	HOH	0	0.028	0.022	43.079	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1136	HOH	0	-0.042	-0.028	29.974	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1137	HOH	0	-0.008	-0.016	15.581	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	1139	HOH	0	-0.070	-0.049	16.169	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	1140	HOH	0	-0.031	-0.020	15.686	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	1142	HOH	0	-0.037	-0.030	16.645	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	1143	HOH	0	0.020	0.026	40.636	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1146	HOH	0	0.006	0.007	23.591	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1147	HOH	0	0.003	-0.004	30.789	0.001	0.001	0.000	0.000	0.000	0.000
322	A	1148	HOH	0	-0.033	-0.023	40.522	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1151	HOH	0	-0.016	-0.017	41.154	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1154	HOH	0	-0.045	-0.039	11.829	0.004	0.004	0.000	0.000	0.000	0.000
325	A	1158	HOH	0	-0.034	-0.028	13.031	0.005	0.005	0.000	0.000	0.000	0.000
326	A	1160	HOH	0	-0.031	-0.030	8.006	0.141	0.141	0.000	0.000	0.000	0.000
327	A	1161	HOH	0	0.052	0.031	28.612	0.001	0.001	0.000	0.000	0.000	0.000
328	A	1162	HOH	0	0.000	0.009	19.116	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1164	HOH	0	0.036	0.027	25.433	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	1165	HOH	0	-0.067	-0.061	21.227	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1167	HOH	0	-0.068	-0.054	37.341	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1170	HOH	0	-0.042	-0.038	23.306	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	1171	HOH	0	-0.054	-0.052	17.202	0.009	0.009	0.000	0.000	0.000	0.000
334	A	1174	HOH	0	-0.048	-0.045	43.577	0.000	0.000	0.000	0.000	0.000	0.000
335	A	1176	HOH	0	-0.043	-0.025	30.770	0.001	0.001	0.000	0.000	0.000	0.000
336	A	1178	HOH	0	-0.048	-0.033	18.350	0.012	0.012	0.000	0.000	0.000	0.000
337	A	1181	HOH	0	0.001	0.005	25.238	0.001	0.001	0.000	0.000	0.000	0.000
338	A	1184	HOH	0	0.016	0.006	18.330	0.001	0.001	0.000	0.000	0.000	0.000
339	A	1185	HOH	0	0.030	0.039	25.185	0.000	0.000	0.000	0.000	0.000	0.000
340	A	1186	HOH	0	-0.012	-0.011	18.522	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	1188	HOH	0	-0.006	-0.005	44.614	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1195	HOH	0	-0.045	-0.050	25.450	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	1203	HOH	0	0.031	0.018	28.189	0.001	0.001	0.000	0.000	0.000	0.000
344	A	1208	HOH	0	-0.040	-0.022	26.777	0.003	0.003	0.000	0.000	0.000	0.000
345	A	1210	HOH	0	-0.040	-0.024	14.479	-0.029	-0.029	0.000	0.000	0.000	0.000
346	A	1215	HOH	0	-0.030	-0.019	34.580	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1218	HOH	0	0.047	0.027	11.623	-0.063	-0.063	0.000	0.000	0.000	0.000
348	A	1220	HOH	0	-0.064	-0.051	26.922	0.003	0.003	0.000	0.000	0.000	0.000
349	A	1228	HOH	0	-0.052	-0.034	19.502	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1230	HOH	0	0.009	0.025	23.698	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	1244	HOH	0	0.022	0.012	23.551	0.000	0.000	0.000	0.000	0.000	0.000

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