FMO DATABASE

FMODB ID: XM9VZ

Calculation Name: 1A4I-A-Xray28

Preferred Name: Methylenetetrahydrofolate dehydrogenase

Target Type: SINGLE PROTEIN

Ligand Name: nadph dihydro-nicotinamide-adenine-dinucleotide phosphate

ligand 3-letter code: NDP

PDB ID: 1A4I

Chain ID: A

ChEMBL ID: CHEMBL2541

UniProt ID: P11586

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	432
LigandCharge	NDP=-4
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4637203.327787
FMO2-HF: Nuclear repulsion	4513794.096191
FMO2-HF: Total energy	-123409.231596
FMO2-MP2: Total energy	-123760.91328

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:ACE)

Summations of interaction energy for fragment #1(A:1: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.
0.194	1.425	-0.008	-0.582	-0.641	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.018

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	PRO	0	-0.001	0.021	3.722	0.174	1.405	-0.008	-0.582	-0.641	-0.002
4	A	4	ALA	0	0.010	0.022	5.532	0.270	0.270	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.852	-0.903	8.068	0.736	0.736	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.037	-0.016	8.840	-0.107	-0.107	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.002	-0.002	11.753	0.048	0.048	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.051	0.002	15.117	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.111	0.058	16.735	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.951	0.980	20.052	-0.062	-0.062	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.955	-0.976	16.761	0.178	0.178	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.062	0.041	17.772	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.026	-0.041	21.491	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.013	-0.001	23.891	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.054	0.036	20.018	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.032	0.020	25.187	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.838	0.902	26.369	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.004	0.009	28.583	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.881	0.921	28.502	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.020	-0.007	31.374	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.949	0.994	33.436	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.015	0.013	33.060	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.034	0.011	34.054	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.015	0.012	37.514	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.005	0.010	39.046	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.018	0.013	37.977	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.014	0.000	41.779	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.823	0.897	42.629	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.939	-0.965	43.653	0.038	0.038	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.050	-0.011	43.103	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.014	0.000	47.859	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.025	0.009	49.418	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.035	-0.013	49.748	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.007	0.004	45.241	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.070	-0.044	45.961	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.028	0.005	42.053	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.835	0.919	44.024	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.013	0.020	39.052	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.017	-0.016	43.194	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.018	0.009	39.414	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.005	0.004	43.523	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.007	-0.019	43.027	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.004	0.001	45.394	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.056	0.024	46.290	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.061	-0.041	45.301	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.867	0.913	38.331	0.014	0.014	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.775	-0.867	39.176	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.820	-0.888	35.664	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.044	0.035	36.602	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.003	0.007	38.725	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.011	0.014	34.555	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.024	-0.007	31.384	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.042	0.024	35.089	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.047	0.030	37.090	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.058	-0.023	30.894	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.913	0.957	34.065	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.007	0.012	35.593	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.955	0.988	31.675	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.008	0.005	32.467	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.050	0.007	34.088	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.960	-0.959	37.381	0.024	0.024	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.917	-0.947	32.477	0.040	0.040	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.040	-0.018	32.746	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.028	0.021	36.259	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.052	-0.026	37.489	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.983	1.000	41.015	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.029	0.006	41.104	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.074	-0.018	43.232	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.008	0.009	43.661	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.002	0.005	45.478	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.854	0.928	44.487	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.005	0.004	48.427	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.029	0.018	50.081	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.910	0.943	48.270	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.023	0.029	51.801	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.035	-0.024	52.415	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.031	0.048	54.084	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	GLH	0	0.029	-0.025	53.235	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.002	0.000	54.497	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.803	-0.895	55.928	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.035	0.013	49.990	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.029	-0.009	52.678	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.920	0.983	54.349	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.027	-0.002	51.846	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.007	-0.001	49.124	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.010	0.008	51.689	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.013	-0.003	54.511	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.024	0.007	48.161	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.027	0.006	50.403	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.934	-0.971	52.074	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.853	-0.891	52.231	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.013	-0.007	51.929	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.117	-0.066	51.223	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.015	-0.005	46.727	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	HIS	0	0.072	0.047	44.579	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.079	0.040	42.889	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.058	-0.051	43.479	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.016	0.023	38.488	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.035	0.019	42.588	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.056	-0.034	36.715	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.008	0.032	39.279	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.038	0.004	38.842	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.012	-0.004	41.721	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.848	-0.903	44.804	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.018	-0.030	46.571	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.904	-0.935	50.343	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.053	-0.024	53.048	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.019	-0.019	52.041	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.044	-0.019	49.884	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.011	0.004	49.562	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.065	0.021	43.745	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.861	-0.925	46.127	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.827	-0.891	47.072	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.026	0.012	47.851	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.003	0.005	43.266	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.006	0.004	46.429	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.032	0.008	48.350	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.040	-0.008	44.922	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.046	0.030	48.182	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.032	0.011	45.667	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.882	-0.957	44.503	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.806	0.916	44.906	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.756	-0.843	42.195	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.017	0.006	38.770	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.802	-0.892	37.012	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.023	0.015	37.390	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.023	-0.011	37.174	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.047	-0.011	40.561	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.037	-0.024	42.851	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.024	0.009	44.323	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.033	-0.028	40.408	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.042	0.022	39.484	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.005	-0.006	40.133	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.882	0.949	41.424	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.011	0.009	33.997	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.006	-0.007	37.206	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.782	0.878	38.699	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.027	37.161	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.881	-0.940	38.207	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.010	-0.037	33.689	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.091	-0.034	37.713	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.901	-0.941	40.065	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.093	-0.055	38.596	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.061	0.004	37.817	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.006	0.000	32.239	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.005	0.011	33.605	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.001	0.000	31.988	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.025	0.022	27.817	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.073	0.019	27.709	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.888	0.968	27.596	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.029	0.002	26.292	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	CYS	0	-0.048	-0.021	23.358	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.019	0.013	22.800	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.854	-0.921	23.352	0.070	0.070	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.005	0.001	19.087	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.009	0.006	18.614	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.893	0.950	18.994	-0.037	-0.037	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.901	-0.941	17.445	0.151	0.151	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.067	-0.023	14.779	0.026	0.026	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.027	-0.011	15.207	0.026	0.026	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.021	-0.008	15.173	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.040	-0.018	18.087	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.057	0.030	21.487	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.019	-0.003	23.503	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.030	0.023	25.047	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.889	0.975	19.102	0.013	0.013	0.000	0.000	0.000	0.000
167	A	167	HIS	0	0.030	0.023	23.283	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.038	-0.013	22.954	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.003	-0.007	23.853	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.009	0.003	24.656	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.010	-0.006	25.580	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.051	0.020	28.165	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.812	0.867	31.258	0.032	0.032	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.023	0.003	33.582	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.946	0.957	35.146	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.005	0.010	33.611	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.026	0.007	28.726	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.055	0.024	30.381	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.011	-0.005	31.449	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.026	0.009	32.927	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.022	0.003	25.839	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	HIS	0	0.012	0.010	29.323	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.753	-0.849	30.986	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.022	-0.017	29.108	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.017	0.002	24.523	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.017	0.016	28.324	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.005	0.014	31.290	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.054	-0.007	27.287	0.010	0.010	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.001	-0.008	28.070	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.012	0.022	25.802	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.030	-0.009	27.322	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.000	0.006	27.593	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.010	-0.023	28.274	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.003	-0.015	28.950	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	CYS	0	-0.029	0.022	29.166	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	HIS	0	0.049	0.012	31.458	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.023	-0.024	33.504	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.900	0.934	35.292	0.034	0.034	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	0.023	31.211	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.034	0.015	33.971	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	HIS	0	0.035	0.013	30.781	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.015	0.002	27.244	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.838	-0.909	25.232	-0.106	-0.106	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.941	-0.982	24.814	-0.089	-0.089	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.810	-0.874	26.126	-0.058	-0.058	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.013	-0.004	21.560	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.002	0.014	20.491	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.776	0.883	21.613	0.056	0.056	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.003	0.013	21.770	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.823	-0.908	18.617	-0.076	-0.076	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.017	0.008	18.069	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.005	0.007	19.536	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.020	-0.001	20.731	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.018	-0.009	22.235	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.019	-0.012	24.814	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.039	-0.017	28.000	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.017	0.012	28.829	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.055	-0.030	28.865	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.041	-0.013	26.633	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.831	-0.873	21.666	-0.132	-0.132	0.000	0.000	0.000	0.000
221	A	221	MET	0	0.014	0.026	23.986	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.054	-0.015	21.156	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.929	0.972	21.339	0.129	0.129	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.057	0.006	17.249	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.968	-1.005	17.306	-0.218	-0.218	0.000	0.000	0.000	0.000
226	A	226	TRP	0	-0.038	-0.026	19.232	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.028	0.005	15.515	0.019	0.019	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.872	0.953	17.167	0.062	0.062	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.019	-0.023	13.363	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.029	0.018	11.601	0.042	0.042	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.024	0.033	12.641	0.052	0.052	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.010	0.017	13.848	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.000	-0.016	15.553	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.006	-0.022	17.156	0.012	0.012	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.717	-0.847	20.001	-0.081	-0.081	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.010	-0.002	21.737	0.010	0.010	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.065	0.045	24.687	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.036	-0.022	25.081	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.018	0.018	26.210	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.019	-0.015	27.558	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	NME	0	0.022	0.022	29.439	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	250	ACE	0	0.018	-0.002	29.976	0.001	0.001	0.000	0.000	0.000	0.000
243	A	251	LYS	1	0.896	0.934	21.029	0.080	0.080	0.000	0.000	0.000	0.000
244	A	252	VAL	0	0.011	0.017	24.985	0.002	0.002	0.000	0.000	0.000	0.000
245	A	253	VAL	0	-0.029	-0.005	22.603	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	254	GLY	0	0.049	0.017	22.114	0.011	0.011	0.000	0.000	0.000	0.000
247	A	255	ASP	-1	-0.748	-0.883	23.248	-0.058	-0.058	0.000	0.000	0.000	0.000
248	A	256	VAL	0	-0.040	-0.016	18.331	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	257	ALA	0	0.021	0.022	19.945	0.004	0.004	0.000	0.000	0.000	0.000
250	A	258	TYR	0	-0.001	-0.013	12.214	-0.027	-0.027	0.000	0.000	0.000	0.000
251	A	259	ASP	-1	-0.923	-0.983	14.062	-0.308	-0.308	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.814	-0.893	13.489	-0.285	-0.285	0.000	0.000	0.000	0.000
253	A	261	ALA	0	0.043	0.017	14.118	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	262	LYS	1	0.854	0.966	10.284	0.395	0.395	0.000	0.000	0.000	0.000
255	A	263	GLU	-1	-0.900	-0.938	8.864	-1.189	-1.189	0.000	0.000	0.000	0.000
256	A	264	ARG	1	0.845	0.918	10.310	0.258	0.258	0.000	0.000	0.000	0.000
257	A	265	ALA	0	-0.027	0.004	11.733	0.033	0.033	0.000	0.000	0.000	0.000
258	A	266	SER	0	-0.024	-0.057	9.100	-0.081	-0.081	0.000	0.000	0.000	0.000
259	A	267	PHE	0	0.002	0.003	9.427	0.084	0.084	0.000	0.000	0.000	0.000
260	A	268	ILE	0	-0.001	0.004	11.871	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	269	THR	0	-0.016	0.014	14.174	0.033	0.033	0.000	0.000	0.000	0.000
262	A	270	PRO	0	0.014	0.031	15.420	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	271	VAL	0	-0.037	0.007	17.057	0.016	0.016	0.000	0.000	0.000	0.000
264	A	272	PRO	0	0.015	-0.008	20.452	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	273	GLY	0	-0.030	-0.035	20.071	0.001	0.001	0.000	0.000	0.000	0.000
266	A	274	GLY	0	0.059	0.031	19.613	0.013	0.013	0.000	0.000	0.000	0.000
267	A	275	VAL	0	0.071	0.010	20.361	0.011	0.011	0.000	0.000	0.000	0.000
268	A	276	GLY	0	-0.009	0.006	23.468	0.004	0.004	0.000	0.000	0.000	0.000
269	A	277	PRO	0	-0.024	-0.027	22.902	0.002	0.002	0.000	0.000	0.000	0.000
270	A	278	MET	0	0.063	0.050	22.655	0.006	0.006	0.000	0.000	0.000	0.000
271	A	279	THR	0	-0.023	0.005	25.766	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	VAL	0	-0.039	-0.011	28.965	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	ALA	0	0.013	0.007	27.771	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	MET	0	-0.040	-0.014	27.554	0.001	0.001	0.000	0.000	0.000	0.000
275	A	283	LEU	0	0.072	0.037	31.056	0.000	0.000	0.000	0.000	0.000	0.000
276	A	284	MET	0	-0.042	-0.012	33.196	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	GLN	0	0.018	0.012	30.769	0.005	0.005	0.000	0.000	0.000	0.000
278	A	286	SER	0	0.036	0.031	34.202	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	287	THR	0	-0.021	-0.003	36.711	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	288	VAL	0	-0.017	-0.009	36.771	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.922	-0.952	36.849	0.025	0.025	0.000	0.000	0.000	0.000
282	A	290	SER	0	0.000	0.003	39.570	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	291	ALA	0	-0.018	-0.002	42.198	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	292	LYS	1	0.920	0.962	39.561	-0.036	-0.036	0.000	0.000	0.000	0.000
285	A	293	ARG	1	0.948	0.961	40.343	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	294	PHE	0	-0.053	-0.018	45.057	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	295	LEU	0	-0.039	-0.023	46.316	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	GLU	-1	-0.976	-0.975	43.515	0.028	0.028	0.000	0.000	0.000	0.000
289	A	297	NME	0	-0.011	0.003	48.211	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	302	NDP	-4	-3.423	-3.588	27.585	-0.113	-0.113	0.000	0.000	0.000	0.000
291	A	303	HOH	0	-0.040	-0.026	20.474	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	304	HOH	0	0.006	-0.006	33.186	0.001	0.001	0.000	0.000	0.000	0.000
293	A	305	HOH	0	-0.007	-0.002	30.140	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	306	HOH	0	0.007	-0.006	41.847	0.000	0.000	0.000	0.000	0.000	0.000
295	A	307	HOH	0	0.014	-0.003	20.330	0.006	0.006	0.000	0.000	0.000	0.000
296	A	308	HOH	0	-0.015	-0.009	43.377	0.000	0.000	0.000	0.000	0.000	0.000
297	A	309	HOH	0	-0.054	-0.046	36.188	0.000	0.000	0.000	0.000	0.000	0.000
298	A	310	HOH	0	-0.021	-0.012	19.335	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	311	HOH	0	0.000	-0.011	41.355	0.001	0.001	0.000	0.000	0.000	0.000
300	A	312	HOH	0	-0.035	-0.040	32.593	0.002	0.002	0.000	0.000	0.000	0.000
301	A	314	HOH	0	-0.018	-0.016	31.331	0.001	0.001	0.000	0.000	0.000	0.000
302	A	316	HOH	0	-0.003	0.009	27.311	0.002	0.002	0.000	0.000	0.000	0.000
303	A	318	HOH	0	-0.044	-0.036	48.423	0.000	0.000	0.000	0.000	0.000	0.000
304	A	319	HOH	0	-0.012	-0.003	38.703	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	321	HOH	0	0.002	-0.013	21.003	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	322	HOH	0	0.016	0.009	55.034	0.000	0.000	0.000	0.000	0.000	0.000
307	A	324	HOH	0	-0.037	-0.028	25.311	0.004	0.004	0.000	0.000	0.000	0.000
308	A	325	HOH	0	0.049	0.033	46.491	0.000	0.000	0.000	0.000	0.000	0.000
309	A	326	HOH	0	-0.010	-0.013	41.403	0.000	0.000	0.000	0.000	0.000	0.000
310	A	328	HOH	0	-0.035	-0.028	26.069	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	330	HOH	0	0.015	0.017	22.313	0.004	0.004	0.000	0.000	0.000	0.000
312	A	331	HOH	0	0.000	0.005	28.917	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	332	HOH	0	-0.047	-0.025	34.967	0.000	0.000	0.000	0.000	0.000	0.000
314	A	333	HOH	0	0.026	0.018	44.144	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	HOH	0	-0.067	-0.047	26.892	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	335	HOH	0	-0.019	-0.010	32.139	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	336	HOH	0	-0.019	-0.006	24.294	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	337	HOH	0	-0.048	-0.032	29.766	0.001	0.001	0.000	0.000	0.000	0.000
319	A	338	HOH	0	0.027	0.029	34.209	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	339	HOH	0	0.036	0.023	46.097	0.000	0.000	0.000	0.000	0.000	0.000
321	A	340	HOH	0	-0.044	-0.043	44.247	0.000	0.000	0.000	0.000	0.000	0.000
322	A	341	HOH	0	0.003	-0.009	23.310	0.004	0.004	0.000	0.000	0.000	0.000
323	A	342	HOH	0	0.032	0.021	27.179	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	343	HOH	0	0.028	0.023	31.631	0.001	0.001	0.000	0.000	0.000	0.000
325	A	344	HOH	0	0.036	0.026	33.982	0.002	0.002	0.000	0.000	0.000	0.000
326	A	345	HOH	0	-0.017	-0.030	59.271	0.000	0.000	0.000	0.000	0.000	0.000
327	A	347	HOH	0	-0.052	-0.042	6.264	0.201	0.201	0.000	0.000	0.000	0.000
328	A	350	HOH	0	-0.039	-0.029	40.113	0.001	0.001	0.000	0.000	0.000	0.000
329	A	351	HOH	0	0.000	0.006	20.337	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	352	HOH	0	-0.029	-0.020	34.917	0.001	0.001	0.000	0.000	0.000	0.000
331	A	353	HOH	0	0.033	0.020	58.392	0.000	0.000	0.000	0.000	0.000	0.000
332	A	354	HOH	0	-0.026	-0.042	37.868	0.000	0.000	0.000	0.000	0.000	0.000
333	A	355	HOH	0	-0.018	-0.011	38.465	0.000	0.000	0.000	0.000	0.000	0.000
334	A	356	HOH	0	-0.030	-0.024	18.326	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	357	HOH	0	-0.006	-0.009	27.618	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	358	HOH	0	0.037	0.021	37.887	0.000	0.000	0.000	0.000	0.000	0.000
337	A	359	HOH	0	-0.006	-0.013	43.448	0.000	0.000	0.000	0.000	0.000	0.000
338	A	360	HOH	0	-0.029	-0.027	36.854	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	361	HOH	0	-0.059	-0.043	37.816	0.000	0.000	0.000	0.000	0.000	0.000
340	A	362	HOH	0	0.003	-0.010	31.885	0.000	0.000	0.000	0.000	0.000	0.000
341	A	363	HOH	0	0.015	0.012	47.091	0.000	0.000	0.000	0.000	0.000	0.000
342	A	364	HOH	0	-0.035	-0.019	33.991	0.001	0.001	0.000	0.000	0.000	0.000
343	A	367	HOH	0	-0.004	0.005	25.338	0.003	0.003	0.000	0.000	0.000	0.000
344	A	369	HOH	0	-0.004	-0.004	28.067	0.002	0.002	0.000	0.000	0.000	0.000
345	A	370	HOH	0	-0.042	-0.041	41.507	0.000	0.000	0.000	0.000	0.000	0.000
346	A	371	HOH	0	-0.005	-0.018	38.214	0.000	0.000	0.000	0.000	0.000	0.000
347	A	372	HOH	0	0.035	0.018	41.607	0.000	0.000	0.000	0.000	0.000	0.000
348	A	373	HOH	0	-0.037	-0.031	51.714	0.000	0.000	0.000	0.000	0.000	0.000
349	A	374	HOH	0	-0.038	-0.036	27.857	0.000	0.000	0.000	0.000	0.000	0.000
350	A	375	HOH	0	-0.023	-0.023	19.862	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	379	HOH	0	-0.033	-0.029	55.510	0.000	0.000	0.000	0.000	0.000	0.000
352	A	380	HOH	0	-0.033	-0.023	23.412	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	381	HOH	0	0.031	0.022	51.669	0.000	0.000	0.000	0.000	0.000	0.000
354	A	382	HOH	0	-0.032	-0.027	24.912	0.003	0.003	0.000	0.000	0.000	0.000
355	A	383	HOH	0	-0.028	-0.032	56.514	0.000	0.000	0.000	0.000	0.000	0.000
356	A	384	HOH	0	0.055	0.038	34.356	0.001	0.001	0.000	0.000	0.000	0.000
357	A	385	HOH	0	-0.070	-0.047	22.797	0.000	0.000	0.000	0.000	0.000	0.000
358	A	387	HOH	0	0.002	-0.016	19.922	0.007	0.007	0.000	0.000	0.000	0.000
359	A	389	HOH	0	-0.028	-0.020	37.571	0.000	0.000	0.000	0.000	0.000	0.000
360	A	391	HOH	0	-0.042	-0.031	38.352	0.001	0.001	0.000	0.000	0.000	0.000
361	A	392	HOH	0	-0.013	-0.010	40.983	0.000	0.000	0.000	0.000	0.000	0.000
362	A	393	HOH	0	-0.022	-0.013	37.686	0.001	0.001	0.000	0.000	0.000	0.000
363	A	394	HOH	0	0.033	0.024	14.224	-0.018	-0.018	0.000	0.000	0.000	0.000
364	A	395	HOH	0	-0.001	0.019	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	396	HOH	0	-0.026	-0.043	26.577	0.003	0.003	0.000	0.000	0.000	0.000
366	A	397	HOH	0	-0.035	-0.026	28.085	0.000	0.000	0.000	0.000	0.000	0.000
367	A	398	HOH	0	0.046	0.029	37.529	0.000	0.000	0.000	0.000	0.000	0.000
368	A	400	HOH	0	0.016	0.007	39.953	0.000	0.000	0.000	0.000	0.000	0.000
369	A	401	HOH	0	0.016	0.007	28.396	0.001	0.001	0.000	0.000	0.000	0.000
370	A	403	HOH	0	-0.031	-0.024	43.560	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	404	HOH	0	-0.035	-0.034	38.126	0.001	0.001	0.000	0.000	0.000	0.000
372	A	405	HOH	0	-0.041	-0.053	36.061	0.000	0.000	0.000	0.000	0.000	0.000
373	A	406	HOH	0	-0.008	-0.002	20.647	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	407	HOH	0	-0.010	-0.005	53.050	0.000	0.000	0.000	0.000	0.000	0.000
375	A	409	HOH	0	-0.008	-0.020	30.655	0.001	0.001	0.000	0.000	0.000	0.000
376	A	410	HOH	0	-0.023	-0.020	58.364	0.000	0.000	0.000	0.000	0.000	0.000
377	A	411	HOH	0	-0.056	-0.050	35.847	0.001	0.001	0.000	0.000	0.000	0.000
378	A	412	HOH	0	0.032	0.032	57.215	0.000	0.000	0.000	0.000	0.000	0.000
379	A	413	HOH	0	0.006	0.002	31.885	0.000	0.000	0.000	0.000	0.000	0.000
380	A	414	HOH	0	-0.050	-0.032	46.662	0.000	0.000	0.000	0.000	0.000	0.000
381	A	415	HOH	0	-0.002	-0.002	31.949	0.000	0.000	0.000	0.000	0.000	0.000
382	A	416	HOH	0	-0.038	-0.042	43.231	0.000	0.000	0.000	0.000	0.000	0.000
383	A	417	HOH	0	0.062	0.033	35.464	0.000	0.000	0.000	0.000	0.000	0.000
384	A	419	HOH	0	0.034	0.024	40.445	0.001	0.001	0.000	0.000	0.000	0.000
385	A	420	HOH	0	-0.023	-0.029	37.030	0.000	0.000	0.000	0.000	0.000	0.000
386	A	421	HOH	0	-0.030	-0.025	6.273	-0.044	-0.044	0.000	0.000	0.000	0.000
387	A	423	HOH	0	-0.039	-0.026	57.359	0.000	0.000	0.000	0.000	0.000	0.000
388	A	424	HOH	0	-0.048	-0.055	54.884	0.000	0.000	0.000	0.000	0.000	0.000
389	A	425	HOH	0	-0.044	-0.044	39.322	0.000	0.000	0.000	0.000	0.000	0.000
390	A	426	HOH	0	-0.052	-0.036	29.015	0.000	0.000	0.000	0.000	0.000	0.000
391	A	427	HOH	0	-0.038	-0.038	15.790	0.003	0.003	0.000	0.000	0.000	0.000
392	A	428	HOH	0	0.002	0.010	41.294	0.001	0.001	0.000	0.000	0.000	0.000
393	A	429	HOH	0	0.026	0.017	38.509	0.001	0.001	0.000	0.000	0.000	0.000
394	A	430	HOH	0	-0.043	-0.051	34.166	0.001	0.001	0.000	0.000	0.000	0.000
395	A	431	HOH	0	-0.034	-0.029	57.810	0.000	0.000	0.000	0.000	0.000	0.000
396	A	433	HOH	0	0.008	-0.006	45.553	0.000	0.000	0.000	0.000	0.000	0.000
397	A	434	HOH	0	-0.033	-0.027	46.099	0.000	0.000	0.000	0.000	0.000	0.000
398	A	435	HOH	0	-0.008	-0.015	37.120	0.001	0.001	0.000	0.000	0.000	0.000
399	A	436	HOH	0	0.002	0.007	30.868	0.001	0.001	0.000	0.000	0.000	0.000
400	A	438	HOH	0	-0.019	-0.029	42.717	0.000	0.000	0.000	0.000	0.000	0.000
401	A	439	HOH	0	0.025	0.015	50.596	0.000	0.000	0.000	0.000	0.000	0.000
402	A	441	HOH	0	-0.015	-0.013	8.915	-0.036	-0.036	0.000	0.000	0.000	0.000
403	A	444	HOH	0	-0.001	-0.008	38.846	0.000	0.000	0.000	0.000	0.000	0.000
404	A	445	HOH	0	-0.032	-0.022	47.781	0.000	0.000	0.000	0.000	0.000	0.000
405	A	446	HOH	0	-0.060	-0.034	48.514	0.000	0.000	0.000	0.000	0.000	0.000
406	A	448	HOH	0	-0.018	-0.012	52.391	0.000	0.000	0.000	0.000	0.000	0.000
407	A	449	HOH	0	-0.044	-0.031	27.135	0.001	0.001	0.000	0.000	0.000	0.000
408	A	450	HOH	0	-0.038	-0.030	40.491	0.000	0.000	0.000	0.000	0.000	0.000
409	A	453	HOH	0	-0.036	-0.020	5.815	0.139	0.139	0.000	0.000	0.000	0.000
410	A	454	HOH	0	-0.008	-0.010	47.757	0.000	0.000	0.000	0.000	0.000	0.000
411	A	455	HOH	0	-0.029	-0.034	31.406	0.002	0.002	0.000	0.000	0.000	0.000
412	A	456	HOH	0	-0.023	-0.018	22.381	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	458	HOH	0	0.031	0.015	30.097	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	460	HOH	0	-0.032	-0.026	16.667	0.003	0.003	0.000	0.000	0.000	0.000
415	A	461	HOH	0	-0.043	-0.028	5.976	0.172	0.172	0.000	0.000	0.000	0.000
416	A	464	HOH	0	-0.029	-0.031	21.594	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	465	HOH	0	0.020	0.019	58.163	0.000	0.000	0.000	0.000	0.000	0.000
418	A	468	HOH	0	0.008	0.006	40.889	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	469	HOH	0	-0.001	0.003	31.947	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	470	HOH	0	0.004	0.018	27.389	0.001	0.001	0.000	0.000	0.000	0.000
421	A	471	HOH	0	-0.023	-0.014	24.943	0.001	0.001	0.000	0.000	0.000	0.000
422	A	476	HOH	0	-0.068	-0.057	43.559	0.000	0.000	0.000	0.000	0.000	0.000
423	A	479	HOH	0	-0.029	-0.035	23.342	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	480	HOH	0	-0.021	-0.027	19.381	0.002	0.002	0.000	0.000	0.000	0.000
425	B	310	HOH	0	0.000	0.006	45.908	0.000	0.000	0.000	0.000	0.000	0.000
426	B	330	HOH	0	0.033	0.022	46.674	0.000	0.000	0.000	0.000	0.000	0.000
427	B	337	HOH	0	-0.016	-0.012	34.424	0.000	0.000	0.000	0.000	0.000	0.000
428	B	365	HOH	0	-0.004	-0.010	43.511	0.000	0.000	0.000	0.000	0.000	0.000
429	B	372	HOH	0	-0.055	-0.034	43.501	0.000	0.000	0.000	0.000	0.000	0.000
430	B	469	HOH	0	-0.012	0.008	48.483	0.000	0.000	0.000	0.000	0.000	0.000
431	B	475	HOH	0	-0.042	-0.023	45.548	0.000	0.000	0.000	0.000	0.000	0.000
432	B	515	HOH	0	-0.036	-0.024	32.714	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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