FMO DATABASE

FMODB ID: P5N9Z

Calculation Name: 1G3P-A-Xray27

Preferred Name:

Target Type:

Ligand Name: 2-hydroxy-tryptophan

ligand 3-letter code: TRO

PDB ID: 1G3P

Chain ID: A

ChEMBL ID:

UniProt ID: P69168

Base Structure: X-ray

Registration Date: 2018-07-26

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	349
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2571496.347791
FMO2-HF: Nuclear repulsion	2482124.510925
FMO2-HF: Total energy	-89371.836866
FMO2-MP2: Total energy	-89624.283003

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:ALA)

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

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.
-143.052	-143.538	9.291	-5.158	-3.647	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.880

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	THR	0	-0.009	-0.010	3.767	1.595	3.610	-0.022	-1.031	-0.961	-0.004
4	A	4	VAL	0	0.059	0.012	6.439	0.345	0.345	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.847	-0.920	9.980	-21.136	-21.136	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.000	0.004	6.453	1.062	1.062	0.000	0.000	0.000	0.000
7	A	36	CYS	0	-0.056	-0.026	6.494	-1.967	-1.967	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.047	-0.009	10.029	1.951	1.951	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.004	0.002	12.069	1.661	1.661	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.830	0.933	7.433	36.658	36.658	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.006	0.003	12.989	1.341	1.341	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.027	0.012	15.547	-0.339	-0.339	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.043	-0.019	15.479	-0.249	-0.249	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.910	-0.935	18.312	-12.498	-12.498	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.047	-0.014	19.840	0.784	0.784	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.015	-0.015	21.786	0.124	0.124	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.031	0.004	15.190	-0.898	-0.898	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.053	-0.012	18.927	1.100	1.100	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.026	-0.008	17.185	0.042	0.042	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.044	-0.011	19.026	-0.699	-0.699	0.000	0.000	0.000	0.000
21	A	21	TRO	0	-0.010	-0.009	15.364	0.385	0.385	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.842	0.909	21.721	10.758	10.758	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.835	-0.911	22.868	-12.788	-12.788	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.926	-0.976	24.230	-10.849	-10.849	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.867	0.936	26.682	10.697	10.697	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	0.011	25.329	0.265	0.265	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.009	0.005	27.294	0.297	0.297	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.806	-0.878	23.549	-12.112	-12.112	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.801	0.886	23.022	11.942	11.942	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.002	-0.017	17.764	-0.587	-0.587	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.008	0.016	16.667	0.537	0.537	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.011	-0.021	11.426	-1.462	-1.462	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.036	0.008	11.220	0.923	0.923	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.876	-0.927	7.746	-30.793	-30.793	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.026	-0.020	5.434	-5.832	-5.832	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.022	0.014	9.320	1.324	1.324	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.056	-0.046	11.383	0.667	0.667	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.032	-0.013	15.724	0.799	0.799	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.007	0.020	19.461	-0.134	-0.134	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.016	-0.005	22.160	0.677	0.677	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.067	0.031	24.672	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.031	-0.029	27.816	0.148	0.148	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.006	0.005	25.745	-0.353	-0.353	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.034	-0.011	27.659	0.537	0.537	0.000	0.000	0.000	0.000
45	A	53	CYS	0	-0.040	0.001	23.143	0.089	0.089	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.032	0.002	27.973	0.357	0.357	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.068	0.026	29.878	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.858	-0.900	28.617	-10.942	-10.942	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.816	-0.917	27.946	-10.894	-10.894	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.046	-0.013	24.290	-0.537	-0.537	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.049	0.010	22.983	-1.222	-1.222	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.030	0.022	22.951	-0.801	-0.801	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.042	0.009	23.548	0.527	0.527	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.028	0.000	22.344	-0.371	-0.371	0.000	0.000	0.000	0.000
55	A	57	TRP	0	-0.030	0.000	17.814	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.027	0.000	18.207	-0.557	-0.557	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.018	0.028	12.976	0.124	0.124	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.035	0.005	14.691	0.490	0.490	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.062	0.018	12.368	0.752	0.752	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.032	-0.014	6.096	-1.692	-1.692	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.034	-0.001	8.410	2.469	2.469	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.008	0.008	10.144	-0.375	-0.375	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.041	-0.019	12.181	0.049	0.049	0.000	0.000	0.000	0.000
64	A	66	NME	0	0.036	0.027	13.613	1.191	1.191	0.000	0.000	0.000	0.000
65	A	90	ACE	0	-0.034	-0.029	25.491	0.050	0.050	0.000	0.000	0.000	0.000
66	A	91	GLU	-1	-0.974	-0.989	25.111	-11.527	-11.527	0.000	0.000	0.000	0.000
67	A	92	TYR	0	-0.026	-0.006	21.598	0.283	0.283	0.000	0.000	0.000	0.000
68	A	93	GLY	0	0.037	0.022	26.007	0.044	0.044	0.000	0.000	0.000	0.000
69	A	94	ASP	-1	-0.873	-0.956	26.230	-11.565	-11.565	0.000	0.000	0.000	0.000
70	A	95	THR	0	-0.021	-0.002	27.394	0.327	0.327	0.000	0.000	0.000	0.000
71	A	96	PRO	0	-0.014	-0.007	29.678	-0.125	-0.125	0.000	0.000	0.000	0.000
72	A	97	ILE	0	-0.040	0.008	28.200	0.356	0.356	0.000	0.000	0.000	0.000
73	A	98	PRO	0	0.050	0.026	31.767	-0.158	-0.158	0.000	0.000	0.000	0.000
74	A	99	GLY	0	0.028	0.016	31.594	-0.314	-0.314	0.000	0.000	0.000	0.000
75	A	100	TYR	0	-0.031	-0.012	31.998	0.408	0.408	0.000	0.000	0.000	0.000
76	A	101	THR	0	-0.021	-0.008	31.749	-0.348	-0.348	0.000	0.000	0.000	0.000
77	A	102	TYR	0	0.025	0.011	28.414	0.395	0.395	0.000	0.000	0.000	0.000
78	A	103	ILE	0	0.009	0.013	31.366	0.061	0.061	0.000	0.000	0.000	0.000
79	A	104	ASN	0	0.063	0.043	28.414	0.266	0.266	0.000	0.000	0.000	0.000
80	A	105	PRO	0	-0.005	-0.027	31.764	0.234	0.234	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.016	-0.015	31.518	0.357	0.357	0.000	0.000	0.000	0.000
82	A	107	ASP	-1	-0.744	-0.845	32.888	-9.001	-9.001	0.000	0.000	0.000	0.000
83	A	108	GLY	0	0.065	0.048	33.881	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	109	THR	0	-0.030	-0.028	36.757	0.280	0.280	0.000	0.000	0.000	0.000
85	A	110	TYR	0	-0.060	-0.017	39.131	0.234	0.234	0.000	0.000	0.000	0.000
86	A	111	PRO	0	0.003	0.011	40.164	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	112	PRO	0	0.024	0.018	40.035	0.206	0.206	0.000	0.000	0.000	0.000
88	A	113	GLY	0	-0.040	-0.022	43.200	-0.100	-0.100	0.000	0.000	0.000	0.000
89	A	114	THR	0	-0.014	0.008	44.296	0.066	0.066	0.000	0.000	0.000	0.000
90	A	115	GLU	-1	-0.932	-0.974	47.129	-6.149	-6.149	0.000	0.000	0.000	0.000
91	A	116	GLN	0	0.025	0.019	44.201	0.026	0.026	0.000	0.000	0.000	0.000
92	A	117	ASN	0	-0.027	-0.021	42.946	0.214	0.214	0.000	0.000	0.000	0.000
93	A	118	PRO	0	0.051	0.034	46.394	-0.095	-0.095	0.000	0.000	0.000	0.000
94	A	119	ALA	0	-0.025	0.008	44.850	0.057	0.057	0.000	0.000	0.000	0.000
95	A	120	ASN	0	-0.010	-0.033	45.419	-0.221	-0.221	0.000	0.000	0.000	0.000
96	A	121	PRO	0	0.107	0.053	41.482	-0.109	-0.109	0.000	0.000	0.000	0.000
97	A	122	ASN	0	0.035	0.039	40.478	-0.477	-0.477	0.000	0.000	0.000	0.000
98	A	123	PRO	0	0.014	0.021	37.022	0.173	0.173	0.000	0.000	0.000	0.000
99	A	124	SER	0	-0.018	-0.011	39.941	0.237	0.237	0.000	0.000	0.000	0.000
100	A	125	LEU	0	-0.015	0.009	38.158	-0.205	-0.205	0.000	0.000	0.000	0.000
101	A	126	GLU	-1	-0.800	-0.887	40.480	-6.939	-6.939	0.000	0.000	0.000	0.000
102	A	127	GLU	-1	-0.846	-0.907	40.699	-7.029	-7.029	0.000	0.000	0.000	0.000
103	A	128	SER	0	-0.004	-0.002	41.729	-0.065	-0.065	0.000	0.000	0.000	0.000
104	A	129	GLN	0	0.039	0.035	35.981	0.203	0.203	0.000	0.000	0.000	0.000
105	A	130	PRO	0	-0.015	0.006	40.506	0.174	0.174	0.000	0.000	0.000	0.000
106	A	131	LEU	0	0.023	0.018	42.754	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	132	ASN	0	-0.018	-0.022	45.171	0.009	0.009	0.000	0.000	0.000	0.000
108	A	133	THR	0	0.004	0.050	39.931	0.031	0.031	0.000	0.000	0.000	0.000
109	A	134	PHE	0	-0.025	-0.023	40.702	0.070	0.070	0.000	0.000	0.000	0.000
110	A	135	MET	0	-0.033	-0.002	33.782	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	136	PHE	0	0.006	0.004	36.139	0.173	0.173	0.000	0.000	0.000	0.000
112	A	137	GLN	0	0.055	0.008	31.937	-0.248	-0.248	0.000	0.000	0.000	0.000
113	A	138	ASN	0	-0.010	0.010	28.700	0.020	0.020	0.000	0.000	0.000	0.000
114	A	139	ASN	0	-0.031	-0.011	31.031	-0.338	-0.338	0.000	0.000	0.000	0.000
115	A	140	ARG	1	0.923	0.949	33.299	8.617	8.617	0.000	0.000	0.000	0.000
116	A	141	PHE	0	0.008	-0.005	35.738	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	142	ARG	1	0.873	0.951	39.214	7.450	7.450	0.000	0.000	0.000	0.000
118	A	143	ASN	0	-0.006	-0.010	42.517	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	144	ARG	1	0.856	0.926	45.672	6.826	6.826	0.000	0.000	0.000	0.000
120	A	145	GLN	0	-0.026	-0.016	48.429	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.003	0.010	48.694	0.083	0.083	0.000	0.000	0.000	0.000
122	A	147	ALA	0	0.032	0.031	46.524	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	148	LEU	0	0.012	-0.002	41.815	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	149	THR	0	-0.030	-0.003	40.126	-0.099	-0.099	0.000	0.000	0.000	0.000
125	A	150	VAL	0	0.031	0.003	34.451	0.058	0.058	0.000	0.000	0.000	0.000
126	A	151	TYR	0	-0.013	0.001	32.416	0.006	0.006	0.000	0.000	0.000	0.000
127	A	152	THR	0	0.051	0.030	31.834	-0.109	-0.109	0.000	0.000	0.000	0.000
128	A	153	GLY	0	0.112	0.070	30.759	-0.180	-0.180	0.000	0.000	0.000	0.000
129	A	154	THR	0	-0.003	0.000	31.340	0.287	0.287	0.000	0.000	0.000	0.000
130	A	155	VAL	0	0.016	0.026	32.059	-0.303	-0.303	0.000	0.000	0.000	0.000
131	A	156	THR	0	0.002	0.002	33.614	0.103	0.103	0.000	0.000	0.000	0.000
132	A	157	GLN	0	-0.019	-0.004	35.958	0.084	0.084	0.000	0.000	0.000	0.000
133	A	158	GLY	0	0.034	0.020	39.063	0.067	0.067	0.000	0.000	0.000	0.000
134	A	159	THR	0	-0.017	-0.017	38.239	-0.322	-0.322	0.000	0.000	0.000	0.000
135	A	160	ASP	-1	-0.925	-0.915	39.389	-7.083	-7.083	0.000	0.000	0.000	0.000
136	A	161	PRO	0	0.030	-0.002	41.967	0.163	0.163	0.000	0.000	0.000	0.000
137	A	162	VAL	0	-0.006	-0.004	35.534	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.887	0.955	38.977	7.129	7.129	0.000	0.000	0.000	0.000
139	A	164	THR	0	0.051	0.015	34.631	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	165	TYR	0	-0.008	0.007	36.832	0.286	0.286	0.000	0.000	0.000	0.000
141	A	166	TYR	0	-0.008	-0.016	35.474	-0.270	-0.270	0.000	0.000	0.000	0.000
142	A	167	GLN	0	0.006	0.007	33.767	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	168	TYR	0	-0.045	-0.050	36.154	-0.167	-0.167	0.000	0.000	0.000	0.000
144	A	169	THR	0	0.008	0.013	35.303	0.244	0.244	0.000	0.000	0.000	0.000
145	A	170	PRO	0	-0.024	0.023	37.822	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	171	VAL	0	0.006	-0.005	38.062	-0.196	-0.196	0.000	0.000	0.000	0.000
147	A	172	SER	0	0.057	0.019	36.316	0.191	0.191	0.000	0.000	0.000	0.000
148	A	173	SER	0	-0.036	0.006	36.294	0.054	0.054	0.000	0.000	0.000	0.000
149	A	174	LYS	1	0.935	0.950	38.343	7.297	7.297	0.000	0.000	0.000	0.000
150	A	175	ALA	0	0.043	0.038	37.759	0.176	0.176	0.000	0.000	0.000	0.000
151	A	176	MET	0	-0.017	0.006	38.080	0.094	0.094	0.000	0.000	0.000	0.000
152	A	177	TYR	0	0.006	-0.023	39.935	0.224	0.224	0.000	0.000	0.000	0.000
153	A	178	ASP	-1	-0.836	-0.913	43.057	-7.066	-7.066	0.000	0.000	0.000	0.000
154	A	179	ALA	0	-0.015	-0.009	41.731	0.194	0.194	0.000	0.000	0.000	0.000
155	A	180	TYR	0	-0.012	-0.021	43.722	0.160	0.160	0.000	0.000	0.000	0.000
156	A	181	TRP	0	-0.024	-0.011	45.470	0.145	0.145	0.000	0.000	0.000	0.000
157	A	182	ASN	0	-0.028	0.004	46.321	0.337	0.337	0.000	0.000	0.000	0.000
158	A	183	GLY	0	-0.035	-0.021	48.707	0.067	0.067	0.000	0.000	0.000	0.000
159	A	184	LYS	1	0.899	0.961	43.917	7.174	7.174	0.000	0.000	0.000	0.000
160	A	185	PHE	0	0.064	0.038	40.082	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	186	ARG	1	0.937	0.973	45.465	6.235	6.235	0.000	0.000	0.000	0.000
162	A	187	ASP	-1	-0.707	-0.823	45.024	-7.026	-7.026	0.000	0.000	0.000	0.000
163	A	201	CYS	0	-0.085	-0.026	39.719	0.200	0.200	0.000	0.000	0.000	0.000
164	A	189	ALA	0	0.045	0.028	44.906	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	190	PHE	0	-0.066	-0.042	46.047	0.058	0.058	0.000	0.000	0.000	0.000
166	A	191	HIS	0	0.007	0.036	46.171	0.268	0.268	0.000	0.000	0.000	0.000
167	A	192	SER	0	0.024	0.002	49.403	-0.042	-0.042	0.000	0.000	0.000	0.000
168	A	193	GLY	0	0.035	0.026	51.541	0.048	0.048	0.000	0.000	0.000	0.000
169	A	194	PHE	0	-0.010	-0.012	48.894	-0.139	-0.139	0.000	0.000	0.000	0.000
170	A	195	ASN	0	-0.017	-0.022	47.374	0.124	0.124	0.000	0.000	0.000	0.000
171	A	196	GLU	-1	-0.835	-0.924	44.310	-7.021	-7.021	0.000	0.000	0.000	0.000
172	A	197	ASP	-1	-0.888	-0.937	43.009	-7.010	-7.010	0.000	0.000	0.000	0.000
173	A	198	ILE	0	-0.036	-0.005	37.353	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	199	PHE	0	-0.003	-0.011	40.432	-0.054	-0.054	0.000	0.000	0.000	0.000
175	A	200	VAL	0	0.016	0.008	37.416	-0.213	-0.213	0.000	0.000	0.000	0.000
176	A	202	GLU	-1	-0.874	-0.904	40.150	-7.166	-7.166	0.000	0.000	0.000	0.000
177	A	203	TYR	0	-0.071	-0.011	40.369	-0.128	-0.128	0.000	0.000	0.000	0.000
178	A	204	GLN	0	0.087	0.009	35.512	-0.269	-0.269	0.000	0.000	0.000	0.000
179	A	205	GLY	0	0.035	0.032	35.757	-0.302	-0.302	0.000	0.000	0.000	0.000
180	A	206	GLN	0	-0.010	-0.004	37.214	0.246	0.246	0.000	0.000	0.000	0.000
181	A	207	SER	0	0.003	-0.002	36.150	-0.244	-0.244	0.000	0.000	0.000	0.000
182	A	208	SER	0	-0.019	0.001	33.204	0.081	0.081	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.827	-0.897	32.348	-9.072	-9.072	0.000	0.000	0.000	0.000
184	A	210	LEU	0	-0.041	0.003	25.902	-0.179	-0.179	0.000	0.000	0.000	0.000
185	A	211	PRO	0	-0.006	0.021	24.819	0.286	0.286	0.000	0.000	0.000	0.000
186	A	212	GLN	0	-0.006	0.023	24.734	-0.288	-0.288	0.000	0.000	0.000	0.000
187	A	213	PRO	0	0.073	0.030	21.624	0.385	0.385	0.000	0.000	0.000	0.000
188	A	214	PRO	0	-0.016	0.008	19.993	-0.249	-0.249	0.000	0.000	0.000	0.000
189	A	215	VAL	0	0.030	0.001	15.810	-0.320	-0.320	0.000	0.000	0.000	0.000
190	A	216	ASN	0	-0.072	-0.028	14.330	-0.313	-0.313	0.000	0.000	0.000	0.000
191	A	217	ALA	-1	-0.955	-0.953	15.586	-18.958	-18.958	0.000	0.000	0.000	0.000
192	A	701	SO4	-2	-1.777	-1.876	47.118	-13.407	-13.407	0.000	0.000	0.000	0.000
193	A	301	HOH	0	-0.060	-0.041	8.552	1.045	1.045	0.000	0.000	0.000	0.000
194	A	303	HOH	0	-0.032	-0.026	31.354	0.067	0.067	0.000	0.000	0.000	0.000
195	A	304	HOH	0	0.002	-0.005	37.223	-0.079	-0.079	0.000	0.000	0.000	0.000
196	A	305	HOH	0	0.009	-0.003	40.123	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	306	HOH	0	-0.028	-0.018	41.442	0.064	0.064	0.000	0.000	0.000	0.000
198	A	307	HOH	0	-0.006	-0.008	46.896	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	308	HOH	0	-0.002	-0.022	41.381	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	309	HOH	0	0.003	0.008	44.023	0.001	0.001	0.000	0.000	0.000	0.000
201	A	310	HOH	0	0.018	0.003	38.205	0.011	0.011	0.000	0.000	0.000	0.000
202	A	312	HOH	0	-0.068	-0.047	30.184	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	313	HOH	0	-0.014	-0.006	32.329	0.050	0.050	0.000	0.000	0.000	0.000
204	A	315	HOH	0	-0.015	-0.013	24.151	0.014	0.014	0.000	0.000	0.000	0.000
205	A	316	HOH	0	-0.022	-0.020	30.845	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	318	HOH	0	0.051	0.027	43.312	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	319	HOH	0	-0.037	-0.026	51.409	0.053	0.053	0.000	0.000	0.000	0.000
208	A	320	HOH	0	-0.013	-0.010	44.694	0.030	0.030	0.000	0.000	0.000	0.000
209	A	321	HOH	0	-0.039	-0.027	43.647	0.049	0.049	0.000	0.000	0.000	0.000
210	A	322	HOH	0	-0.011	-0.033	43.583	-0.088	-0.088	0.000	0.000	0.000	0.000
211	A	323	HOH	0	-0.015	-0.015	47.539	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	324	HOH	0	-0.065	-0.046	47.151	0.041	0.041	0.000	0.000	0.000	0.000
213	A	325	HOH	0	0.006	0.009	40.135	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	326	HOH	0	0.008	0.003	39.449	0.079	0.079	0.000	0.000	0.000	0.000
215	A	328	HOH	0	-0.026	-0.022	30.524	0.005	0.005	0.000	0.000	0.000	0.000
216	A	329	HOH	0	-0.008	-0.003	28.809	0.179	0.179	0.000	0.000	0.000	0.000
217	A	331	HOH	0	-0.019	-0.010	24.067	0.167	0.167	0.000	0.000	0.000	0.000
218	A	332	HOH	0	0.013	0.015	24.793	-0.141	-0.141	0.000	0.000	0.000	0.000
219	A	334	HOH	0	-0.009	-0.019	21.276	-0.208	-0.208	0.000	0.000	0.000	0.000
220	A	335	HOH	0	0.036	0.030	20.897	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	336	HOH	0	-0.048	-0.030	35.969	0.036	0.036	0.000	0.000	0.000	0.000
222	A	337	HOH	0	0.029	0.018	6.528	0.607	0.607	0.000	0.000	0.000	0.000
223	A	338	HOH	0	-0.038	-0.025	3.528	4.460	4.796	0.000	-0.183	-0.153	0.000
224	A	339	HOH	0	0.033	0.021	9.045	-0.675	-0.675	0.000	0.000	0.000	0.000
225	A	340	HOH	0	-0.013	-0.018	6.242	3.180	3.180	0.000	0.000	0.000	0.000
226	A	341	HOH	0	0.016	0.020	1.799	-24.794	-27.631	9.313	-3.944	-2.533	-0.053
227	A	342	HOH	0	-0.034	-0.022	14.236	-0.487	-0.487	0.000	0.000	0.000	0.000
228	A	343	HOH	0	0.030	0.024	19.203	-0.242	-0.242	0.000	0.000	0.000	0.000
229	A	344	HOH	0	-0.028	-0.025	24.811	0.045	0.045	0.000	0.000	0.000	0.000
230	A	345	HOH	0	0.010	0.007	29.035	-0.174	-0.174	0.000	0.000	0.000	0.000
231	A	346	HOH	0	-0.067	-0.047	27.350	0.195	0.195	0.000	0.000	0.000	0.000
232	A	347	HOH	0	-0.032	-0.019	29.439	0.077	0.077	0.000	0.000	0.000	0.000
233	A	348	HOH	0	-0.012	-0.007	31.107	0.089	0.089	0.000	0.000	0.000	0.000
234	A	350	HOH	0	0.001	-0.001	43.917	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	351	HOH	0	0.000	0.000	43.123	0.019	0.019	0.000	0.000	0.000	0.000
236	A	352	HOH	0	-0.006	-0.001	42.033	0.067	0.067	0.000	0.000	0.000	0.000
237	A	353	HOH	0	-0.019	-0.016	45.926	0.074	0.074	0.000	0.000	0.000	0.000
238	A	354	HOH	0	0.026	0.018	48.384	-0.066	-0.066	0.000	0.000	0.000	0.000
239	A	355	HOH	0	0.030	0.021	49.664	-0.057	-0.057	0.000	0.000	0.000	0.000
240	A	356	HOH	0	-0.014	-0.013	44.058	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	357	HOH	0	-0.007	-0.009	42.519	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	360	HOH	0	-0.033	-0.023	44.247	0.013	0.013	0.000	0.000	0.000	0.000
243	A	362	HOH	0	0.000	0.003	48.673	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	363	HOH	0	-0.035	-0.030	45.485	0.076	0.076	0.000	0.000	0.000	0.000
245	A	364	HOH	0	-0.015	-0.002	47.725	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	365	HOH	0	-0.010	-0.014	45.041	-0.042	-0.042	0.000	0.000	0.000	0.000
247	A	366	HOH	0	0.024	0.020	48.552	0.012	0.012	0.000	0.000	0.000	0.000
248	A	368	HOH	0	-0.022	-0.037	38.110	0.019	0.019	0.000	0.000	0.000	0.000
249	A	369	HOH	0	0.034	0.026	35.639	0.111	0.111	0.000	0.000	0.000	0.000
250	A	370	HOH	0	-0.031	-0.020	33.487	0.133	0.133	0.000	0.000	0.000	0.000
251	A	371	HOH	0	-0.022	-0.016	36.612	0.064	0.064	0.000	0.000	0.000	0.000
252	A	372	HOH	0	-0.049	-0.034	35.153	0.058	0.058	0.000	0.000	0.000	0.000
253	A	373	HOH	0	-0.006	-0.012	37.882	-0.052	-0.052	0.000	0.000	0.000	0.000
254	A	374	HOH	0	-0.004	-0.005	37.713	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	375	HOH	0	-0.028	-0.021	40.494	-0.080	-0.080	0.000	0.000	0.000	0.000
256	A	376	HOH	0	-0.040	-0.021	50.563	-0.051	-0.051	0.000	0.000	0.000	0.000
257	A	378	HOH	0	-0.054	-0.040	51.696	0.014	0.014	0.000	0.000	0.000	0.000
258	A	379	HOH	0	-0.038	-0.021	49.394	0.016	0.016	0.000	0.000	0.000	0.000
259	A	380	HOH	0	0.004	-0.010	48.062	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	383	HOH	0	-0.053	-0.047	40.544	0.048	0.048	0.000	0.000	0.000	0.000
261	A	384	HOH	0	-0.004	-0.003	27.456	0.022	0.022	0.000	0.000	0.000	0.000
262	A	386	HOH	0	-0.036	-0.030	22.696	0.244	0.244	0.000	0.000	0.000	0.000
263	A	388	HOH	0	-0.042	-0.028	16.605	0.487	0.487	0.000	0.000	0.000	0.000
264	A	389	HOH	0	0.027	0.019	28.800	0.036	0.036	0.000	0.000	0.000	0.000
265	A	391	HOH	0	-0.002	-0.003	32.838	-0.067	-0.067	0.000	0.000	0.000	0.000
266	A	392	HOH	0	0.027	0.016	27.988	-0.049	-0.049	0.000	0.000	0.000	0.000
267	A	393	HOH	0	-0.007	-0.017	25.081	-0.175	-0.175	0.000	0.000	0.000	0.000
268	A	394	HOH	0	-0.008	-0.013	21.912	0.138	0.138	0.000	0.000	0.000	0.000
269	A	395	HOH	0	-0.029	-0.017	23.303	0.049	0.049	0.000	0.000	0.000	0.000
270	A	396	HOH	0	-0.005	-0.001	33.184	0.032	0.032	0.000	0.000	0.000	0.000
271	A	398	HOH	0	-0.032	-0.031	29.368	0.046	0.046	0.000	0.000	0.000	0.000
272	A	399	HOH	0	-0.001	-0.001	27.245	0.045	0.045	0.000	0.000	0.000	0.000
273	A	400	HOH	0	-0.063	-0.045	31.125	0.140	0.140	0.000	0.000	0.000	0.000
274	A	401	HOH	0	0.034	0.023	8.030	-0.701	-0.701	0.000	0.000	0.000	0.000
275	A	402	HOH	0	-0.042	-0.019	46.213	0.039	0.039	0.000	0.000	0.000	0.000
276	A	403	HOH	0	-0.064	-0.051	13.301	0.466	0.466	0.000	0.000	0.000	0.000
277	A	404	HOH	0	0.000	0.010	5.310	2.758	2.758	0.000	0.000	0.000	0.000
278	A	407	HOH	0	0.047	0.032	17.876	0.203	0.203	0.000	0.000	0.000	0.000
279	A	408	HOH	0	0.010	0.011	20.739	-0.122	-0.122	0.000	0.000	0.000	0.000
280	A	410	HOH	0	-0.040	-0.025	14.725	0.339	0.339	0.000	0.000	0.000	0.000
281	A	413	HOH	0	0.007	0.015	26.883	0.121	0.121	0.000	0.000	0.000	0.000
282	A	418	HOH	0	-0.025	-0.013	51.868	0.059	0.059	0.000	0.000	0.000	0.000
283	A	419	HOH	0	0.012	0.012	54.068	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	420	HOH	0	0.021	0.011	52.049	-0.052	-0.052	0.000	0.000	0.000	0.000
285	A	421	HOH	0	0.017	0.016	45.544	-0.050	-0.050	0.000	0.000	0.000	0.000
286	A	424	HOH	0	-0.049	-0.029	48.284	0.031	0.031	0.000	0.000	0.000	0.000
287	A	426	HOH	0	-0.036	-0.028	40.800	0.082	0.082	0.000	0.000	0.000	0.000
288	A	427	HOH	0	-0.030	-0.023	42.089	-0.044	-0.044	0.000	0.000	0.000	0.000
289	A	428	HOH	0	-0.027	-0.023	29.411	0.035	0.035	0.000	0.000	0.000	0.000
290	A	433	HOH	0	-0.015	-0.017	44.873	0.060	0.060	0.000	0.000	0.000	0.000
291	A	436	HOH	0	-0.045	-0.045	45.495	0.043	0.043	0.000	0.000	0.000	0.000
292	A	437	HOH	0	-0.062	-0.035	50.395	0.045	0.045	0.000	0.000	0.000	0.000
293	A	438	HOH	0	-0.027	-0.015	49.636	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	439	HOH	0	0.036	0.024	23.236	-0.130	-0.130	0.000	0.000	0.000	0.000
295	A	440	HOH	0	-0.053	-0.028	45.410	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	441	HOH	0	-0.050	-0.031	34.141	0.087	0.087	0.000	0.000	0.000	0.000
297	A	442	HOH	0	0.000	-0.006	31.548	0.103	0.103	0.000	0.000	0.000	0.000
298	A	446	HOH	0	-0.022	-0.018	42.316	0.053	0.053	0.000	0.000	0.000	0.000
299	A	448	HOH	0	-0.030	-0.013	47.068	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	450	HOH	0	-0.034	-0.022	38.395	-0.038	-0.038	0.000	0.000	0.000	0.000
301	A	452	HOH	0	0.003	0.003	35.499	0.000	0.000	0.000	0.000	0.000	0.000
302	A	453	HOH	0	-0.048	-0.037	33.420	0.061	0.061	0.000	0.000	0.000	0.000
303	A	458	HOH	0	0.022	0.014	50.080	0.027	0.027	0.000	0.000	0.000	0.000
304	A	460	HOH	0	0.032	0.029	51.430	-0.053	-0.053	0.000	0.000	0.000	0.000
305	A	462	HOH	0	0.012	0.005	49.704	0.023	0.023	0.000	0.000	0.000	0.000
306	A	463	HOH	0	-0.058	-0.049	32.504	0.131	0.131	0.000	0.000	0.000	0.000
307	A	467	HOH	0	-0.033	-0.019	15.090	0.089	0.089	0.000	0.000	0.000	0.000
308	A	469	HOH	0	0.023	0.016	19.430	-0.142	-0.142	0.000	0.000	0.000	0.000
309	A	473	HOH	0	0.039	0.024	11.958	-0.852	-0.852	0.000	0.000	0.000	0.000
310	A	474	HOH	0	-0.017	-0.015	15.457	-0.156	-0.156	0.000	0.000	0.000	0.000
311	A	476	HOH	0	-0.034	-0.022	16.879	0.410	0.410	0.000	0.000	0.000	0.000
312	A	477	HOH	0	-0.006	-0.027	36.020	0.090	0.090	0.000	0.000	0.000	0.000
313	A	480	HOH	0	-0.030	-0.017	26.038	0.217	0.217	0.000	0.000	0.000	0.000
314	A	481	HOH	0	0.002	-0.002	24.527	0.165	0.165	0.000	0.000	0.000	0.000
315	A	489	HOH	0	-0.032	-0.021	30.352	-0.086	-0.086	0.000	0.000	0.000	0.000
316	A	498	HOH	0	0.024	0.018	40.842	-0.062	-0.062	0.000	0.000	0.000	0.000
317	A	499	HOH	0	-0.020	-0.017	43.248	-0.031	-0.031	0.000	0.000	0.000	0.000
318	A	500	HOH	0	-0.031	-0.017	18.166	0.221	0.221	0.000	0.000	0.000	0.000
319	A	504	HOH	0	-0.036	-0.028	47.638	0.027	0.027	0.000	0.000	0.000	0.000
320	A	507	HOH	0	-0.017	-0.006	14.841	-0.092	-0.092	0.000	0.000	0.000	0.000
321	A	510	HOH	0	0.006	0.002	19.171	0.281	0.281	0.000	0.000	0.000	0.000
322	A	512	HOH	0	-0.031	-0.020	22.388	-0.166	-0.166	0.000	0.000	0.000	0.000
323	A	521	HOH	0	-0.063	-0.036	45.391	0.034	0.034	0.000	0.000	0.000	0.000
324	A	522	HOH	0	-0.024	-0.015	39.181	-0.066	-0.066	0.000	0.000	0.000	0.000
325	A	533	HOH	0	-0.045	-0.029	16.408	0.552	0.552	0.000	0.000	0.000	0.000
326	A	535	HOH	0	-0.043	-0.029	39.665	0.018	0.018	0.000	0.000	0.000	0.000
327	A	540	HOH	0	0.034	0.028	26.969	-0.034	-0.034	0.000	0.000	0.000	0.000
328	A	541	HOH	0	-0.047	-0.047	28.674	-0.133	-0.133	0.000	0.000	0.000	0.000
329	A	542	HOH	0	-0.042	-0.020	32.838	0.127	0.127	0.000	0.000	0.000	0.000
330	A	543	HOH	0	-0.009	-0.010	37.580	-0.066	-0.066	0.000	0.000	0.000	0.000
331	A	544	HOH	0	-0.037	-0.033	41.497	-0.040	-0.040	0.000	0.000	0.000	0.000
332	A	546	HOH	0	-0.056	-0.039	48.973	0.004	0.004	0.000	0.000	0.000	0.000
333	A	547	HOH	0	-0.038	-0.032	46.993	0.042	0.042	0.000	0.000	0.000	0.000
334	A	555	HOH	0	-0.028	-0.017	38.206	-0.088	-0.088	0.000	0.000	0.000	0.000
335	A	557	HOH	0	-0.049	-0.036	51.247	0.002	0.002	0.000	0.000	0.000	0.000
336	A	564	HOH	0	-0.066	-0.037	27.229	0.214	0.214	0.000	0.000	0.000	0.000
337	A	566	HOH	0	-0.031	-0.021	45.784	0.014	0.014	0.000	0.000	0.000	0.000
338	A	567	HOH	0	-0.032	-0.024	53.679	0.045	0.045	0.000	0.000	0.000	0.000
339	A	573	HOH	0	0.017	0.014	45.181	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	578	HOH	0	-0.012	-0.020	35.530	-0.066	-0.066	0.000	0.000	0.000	0.000
341	A	579	HOH	0	0.032	0.018	43.029	-0.078	-0.078	0.000	0.000	0.000	0.000
342	A	583	HOH	0	-0.024	-0.023	50.060	-0.022	-0.022	0.000	0.000	0.000	0.000
343	A	585	HOH	0	-0.043	-0.027	49.253	0.030	0.030	0.000	0.000	0.000	0.000
344	A	586	HOH	0	0.020	0.019	20.432	-0.151	-0.151	0.000	0.000	0.000	0.000
345	A	592	HOH	0	0.030	0.035	48.884	-0.051	-0.051	0.000	0.000	0.000	0.000
346	A	596	HOH	0	-0.014	-0.008	42.661	-0.052	-0.052	0.000	0.000	0.000	0.000
347	A	601	HOH	0	-0.020	-0.017	35.908	0.094	0.094	0.000	0.000	0.000	0.000
348	A	605	HOH	0	0.018	0.014	16.227	-0.548	-0.548	0.000	0.000	0.000	0.000
349	A	611	HOH	0	0.015	0.017	20.129	0.299	0.299	0.000	0.000	0.000	0.000

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