FMO DATABASE

FMODB ID: Q82RY

Calculation Name: 7AKU-A-Xray198

Preferred Name:

Target Type:

Ligand Name: calpeptin

ligand 3-letter code: RN2

PDB ID: 7AKU

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-01

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	381
LigandCharge	None
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4666233.401014
FMO2-HF: Nuclear repulsion	4537734.797583
FMO2-HF: Total energy	-128498.60343
FMO2-MP2: Total energy	-128859.503676

3D Structure

Snapshot

Ligand structure

RN2

Ligand Interaction

Ligand binding energy (frag 1-144,146-305 : frag 306)

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.
-88.5219	-61.5363	56.7984	-21.7118	-62.0722	0.0827

Interactive mode: IFIE and PIEDA for fragment #306(A:401:RN2 )

Summations of interaction energy for fragment #306(A:401:RN2 )

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.
-88.717	-61.591	56.799	-21.733	-62.196	-0.082

Interaction energy analysis for fragmet #306(A:401:RN2 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.116 / q_NPA : -0.103

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].
1	A	1	SER	1	0.834	0.911	34.827	-0.057	-0.057	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.066	0.039	31.203	0.008	0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.020	0.017	26.135	0.011	0.011	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.920	0.942	22.067	-0.054	-0.054	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.892	0.937	18.397	0.071	0.071	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.002	20.843	0.012	0.012	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.035	0.017	18.256	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.039	-0.013	19.928	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.023	0.001	20.266	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	-0.019	17.584	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.048	0.039	18.942	0.061	0.061	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.845	0.915	20.816	-0.337	-0.337	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.018	15.019	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.842	-0.900	16.291	0.832	0.832	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.048	-0.008	17.083	0.095	0.095	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.085	-0.022	16.911	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.016	0.016	10.545	0.027	0.027	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.002	13.223	-0.108	-0.108	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.002	0.014	10.633	0.421	0.421	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	-0.005	10.155	-0.549	-0.549	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.049	0.013	9.516	0.799	0.799	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.054	-0.025	10.588	-0.659	-0.659	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.015	0.018	11.092	0.067	0.067	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.015	-0.007	10.028	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.019	0.001	5.329	0.351	0.351	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.010	0.013	7.255	-0.728	-0.728	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.035	-0.005	4.200	1.711	2.109	0.000	-0.054	-0.344	0.000
28	A	28	ASN	0	-0.028	-0.030	5.572	-2.750	-2.750	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.012	0.002	8.375	0.117	0.117	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.014	0.006	11.271	-0.116	-0.116	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.051	-0.032	14.088	-0.058	-0.058	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	-0.006	17.613	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.799	-0.895	20.336	0.526	0.526	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.810	-0.884	22.438	0.585	0.585	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	-0.012	18.069	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.004	13.964	0.037	0.037	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.000	-0.004	14.092	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.006	-0.006	9.295	0.123	0.123	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.044	0.025	5.840	-0.497	-0.497	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.814	0.871	6.417	0.431	0.431	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.098	-0.050	2.354	-7.203	-1.583	3.902	-2.591	-6.932	0.005
42	A	42	VAL	0	0.036	0.011	4.441	0.327	0.557	-0.001	-0.016	-0.213	0.000
43	A	43	ILE	0	-0.053	-0.029	7.358	-0.278	-0.278	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.042	-0.005	3.859	-0.417	-0.232	0.002	-0.021	-0.166	0.000
45	A	45	THR	0	-0.010	-0.030	6.468	0.432	0.432	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.002	-0.046	5.959	-0.398	-0.398	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.903	-0.920	7.688	-1.392	-1.392	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.810	-0.862	6.540	-0.388	-0.388	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.016	-0.006	2.448	-4.041	-3.556	3.317	-0.690	-3.112	0.000
50	A	50	LEU	0	0.020	0.023	3.520	-0.812	-0.235	0.021	-0.282	-0.317	-0.002
51	A	51	ASN	0	-0.062	-0.052	6.160	0.254	0.254	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.057	0.062	4.223	0.031	0.154	-0.001	-0.009	-0.114	0.000
53	A	53	ASN	0	-0.023	-0.010	7.281	0.118	0.118	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.063	-0.023	3.692	-0.339	0.049	0.009	-0.100	-0.297	0.000
55	A	55	GLU	-1	-0.822	-0.884	9.780	0.103	0.103	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.801	-0.895	13.547	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.030	-0.018	8.390	0.054	0.054	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.012	12.167	0.119	0.119	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.030	-0.009	13.465	0.047	0.047	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.807	0.900	14.760	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.825	0.946	10.949	-0.727	-0.727	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.004	-0.003	16.282	-0.073	-0.073	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.019	-0.017	17.938	0.101	0.101	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.004	-0.001	19.544	0.130	0.130	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.010	0.008	16.282	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.009	0.004	11.946	0.167	0.167	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	-0.001	14.764	-0.153	-0.153	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.021	0.005	14.593	0.227	0.227	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.007	0.002	15.296	-0.128	-0.128	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.013	0.014	15.932	0.183	0.183	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.013	17.001	-0.144	-0.144	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.004	0.000	18.438	0.032	0.032	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.007	0.029	21.212	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.045	0.020	17.261	0.085	0.085	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.002	-0.006	18.638	-0.083	-0.083	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.884	0.941	20.554	-0.530	-0.530	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.034	0.016	17.694	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.032	-0.014	21.017	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.001	21.838	-0.079	-0.079	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.011	0.019	16.481	0.149	0.149	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.013	-0.007	16.653	-0.101	-0.101	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.023	0.026	11.289	0.119	0.119	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.012	0.013	14.101	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.000	0.000	12.608	0.075	0.075	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.020	-0.007	7.330	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.007	8.164	0.132	0.132	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.010	-0.009	10.263	-0.176	-0.176	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.902	0.955	12.795	-0.426	-0.426	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	0.012	13.985	-0.135	-0.135	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.868	0.945	17.844	-0.511	-0.511	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.015	19.443	0.031	0.031	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.825	-0.892	22.391	0.596	0.596	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.020	-0.006	24.182	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.013	23.879	0.037	0.037	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.015	0.034	20.144	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.028	0.012	23.340	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.846	0.908	21.644	-0.809	-0.809	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.017	22.316	0.049	0.049	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.022	0.011	20.990	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.928	0.938	24.142	-0.347	-0.347	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.041	-0.033	21.200	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.868	0.923	22.484	-0.341	-0.341	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.030	0.021	18.285	0.030	0.030	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.011	0.002	19.201	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.792	0.875	14.394	-0.168	-0.168	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.031	-0.008	15.838	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.020	-0.010	19.045	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.036	-0.017	18.846	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.057	0.025	19.138	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.022	-0.019	20.386	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.025	18.241	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.033	0.002	11.994	0.034	0.034	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	-0.004	15.897	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.004	0.002	9.390	0.086	0.086	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.020	0.010	12.305	-0.086	-0.086	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.002	0.013	8.533	0.241	0.241	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.046	-0.017	7.985	-0.287	-0.287	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.057	0.022	5.010	0.557	0.557	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.016	-0.016	8.009	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.008	9.615	-0.526	-0.526	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.032	0.000	11.532	-0.421	-0.421	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.019	-0.038	12.095	0.117	0.117	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.058	-0.004	11.550	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	-0.001	13.237	-0.165	-0.165	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.043	-0.018	13.304	0.092	0.092	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.011	8.476	-0.127	-0.127	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.045	0.038	14.907	0.096	0.096	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.040	-0.003	12.035	-0.063	-0.063	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.022	0.008	14.614	0.053	0.053	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.031	0.023	12.579	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.716	0.829	13.910	0.166	0.166	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.029	0.012	16.540	0.032	0.032	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.059	-0.007	14.925	0.052	0.052	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.019	-0.013	14.327	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.004	-0.008	10.728	0.020	0.020	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.010	0.003	8.689	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.898	0.970	9.033	0.272	0.272	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.031	0.012	8.191	0.126	0.126	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.052	-0.022	6.784	-0.298	-0.298	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.004	-0.007	3.269	-0.160	0.734	0.045	-0.176	-0.764	0.000
141	A	141	LEU	0	0.080	0.052	2.569	-3.091	-1.489	1.280	-0.769	-2.113	-0.005
142	A	142	ASN	0	0.036	0.002	2.439	-4.795	-0.472	3.776	-2.409	-5.689	-0.018
143	A	143	GLY	0	0.074	0.040	2.677	-5.946	-4.034	0.281	-0.519	-1.674	0.008
144	A	144	SER	0	-0.006	-0.002	2.633	-6.064	-2.968	1.156	-1.608	-2.644	-0.014
146	A	146	GLY	0	0.027	-0.002	3.312	1.395	1.364	0.019	0.726	-0.714	0.000
147	A	147	SER	0	-0.045	-0.033	5.971	-0.617	-0.617	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.009	0.007	8.098	-0.297	-0.297	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.028	11.231	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.007	-0.019	13.314	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.002	-0.022	17.034	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.001	-0.003	20.519	0.037	0.037	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.816	-0.897	23.524	0.270	0.270	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.000	-0.008	27.032	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.847	-0.919	28.295	0.321	0.321	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.006	0.062	24.752	0.036	0.036	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.009	-0.004	19.565	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.051	-0.043	21.446	0.019	0.019	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.035	0.004	15.715	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.005	0.006	15.916	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.023	0.031	7.669	-0.055	-0.055	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.052	0.050	8.335	0.247	0.247	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.019	0.019	2.210	-1.123	-1.416	4.939	-1.168	-3.478	-0.005
164	A	164	HIS	0	-0.009	-0.025	4.289	0.110	0.651	0.000	-0.089	-0.452	0.000
165	A	165	MET	0	-0.010	-0.009	1.969	-9.317	-5.853	10.649	-5.274	-8.840	0.013
166	A	166	GLU	-1	-0.811	-0.898	1.952	-21.276	-21.698	13.071	-1.552	-11.098	-0.018
167	A	167	LEU	0	-0.048	-0.014	3.528	-0.552	0.444	0.043	-0.244	-0.796	-0.001
168	A	168	PRO	0	0.033	0.003	5.159	-1.426	-1.259	-0.001	-0.001	-0.164	0.000
169	A	169	THR	0	-0.009	-0.005	6.532	-0.247	-0.247	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.030	0.039	5.653	0.137	0.137	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.047	-0.005	6.689	0.016	0.016	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.022	-0.009	3.125	0.070	0.885	0.037	-0.141	-0.711	0.000
173	A	173	ALA	0	0.015	0.003	5.899	-0.223	-0.223	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.015	-0.014	5.909	0.128	0.128	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.043	-0.018	8.117	-0.068	-0.068	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.736	-0.860	10.869	0.436	0.436	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.038	-0.025	13.089	0.072	0.072	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.845	-0.890	15.311	0.392	0.392	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	0.005	11.316	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.060	-0.025	10.828	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.088	0.032	4.686	-0.044	0.048	-0.001	-0.001	-0.089	0.000
182	A	182	TYR	0	-0.080	-0.026	10.887	-0.088	-0.088	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.052	0.020	11.861	0.015	0.015	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.066	-0.026	12.426	0.016	0.016	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	-0.013	7.338	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.033	0.011	6.610	0.028	0.028	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.704	-0.825	2.872	-1.151	-0.363	0.317	-0.211	-0.893	0.001
188	A	188	ARG	1	0.851	0.906	2.573	-0.565	0.524	1.500	-0.506	-2.083	-0.007
189	A	189	GLN	0	0.034	0.044	1.855	-18.027	-18.448	12.422	-3.973	-8.029	-0.039
190	A	190	THR	0	-0.005	-0.007	3.723	-0.038	0.328	0.017	-0.036	-0.347	0.000
191	A	191	ALA	0	0.008	0.004	7.176	0.249	0.249	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.008	0.003	5.187	0.261	0.261	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.034	0.010	9.993	-0.069	-0.069	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.011	0.008	11.757	0.108	0.108	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.016	-0.005	13.481	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.027	0.007	17.023	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.810	-0.906	17.026	-0.224	-0.224	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.007	0.002	19.006	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.009	-0.002	20.710	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	0.004	19.711	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.052	-0.017	23.842	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.000	0.001	26.617	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.038	0.004	22.171	0.024	0.024	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.012	0.014	25.229	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.006	-0.010	27.167	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.017	0.022	28.142	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.002	0.000	26.234	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.005	28.382	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.030	31.426	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.018	0.019	29.982	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	-0.005	31.432	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.004	0.009	32.917	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.016	0.009	34.557	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.049	-0.031	32.851	0.013	0.013	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.061	0.050	35.254	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.767	-0.835	32.930	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.913	0.932	35.793	0.018	0.018	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.041	-0.028	32.790	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.004	34.113	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.013	0.027	37.020	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.027	-0.030	39.654	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.886	0.938	42.224	0.052	0.052	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.045	-0.003	42.653	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.066	0.014	42.851	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.062	-0.047	38.943	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.010	0.012	41.809	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.094	0.042	35.927	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.041	0.027	37.375	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.804	-0.868	38.449	-0.093	-0.093	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.069	0.026	31.960	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.010	0.005	33.392	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	0.006	34.105	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.015	33.620	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.021	0.013	30.523	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.005	-0.001	28.896	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.876	0.965	29.849	0.150	0.150	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.031	-0.020	28.329	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.013	0.017	23.561	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	-0.012	25.079	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.959	-0.964	24.567	-0.061	-0.061	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.017	0.007	26.945	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.027	-0.006	30.035	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.006	-0.036	31.618	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.029	-0.003	34.157	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.765	-0.849	32.661	0.008	0.008	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.020	0.017	27.905	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.008	32.634	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.823	-0.890	36.036	0.016	0.016	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.020	0.003	30.130	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.057	-0.013	30.994	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.061	0.038	34.323	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	-0.027	35.949	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.002	31.791	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.067	-0.044	36.465	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.000	-0.006	38.919	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.055	-0.020	37.705	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.044	-0.026	38.059	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.022	0.026	40.681	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.019	0.011	39.406	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.090	0.073	40.487	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.021	35.767	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.017	-0.007	37.812	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.822	-0.899	39.757	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.014	0.009	34.644	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.049	-0.025	35.292	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.026	36.366	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.012	-0.028	36.512	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.016	-0.005	29.874	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.840	0.908	33.635	0.078	0.078	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.816	-0.882	35.402	-0.094	-0.094	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.022	-0.007	31.595	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.038	-0.009	28.610	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.025	-0.010	32.066	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.058	-0.020	35.118	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.026	0.033	31.643	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.031	0.015	28.336	0.014	0.014	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.038	-0.028	32.207	0.011	0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.009	-0.002	31.951	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.898	0.972	32.673	0.106	0.106	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.026	-0.005	28.832	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.005	0.022	29.447	0.013	0.013	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.029	-0.031	28.145	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.001	0.020	27.480	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.002	0.017	23.616	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.002	0.004	25.475	0.011	0.011	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.027	-0.012	21.450	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.007	0.002	24.767	0.025	0.025	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.791	-0.872	20.321	-0.124	-0.124	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.749	-0.864	20.429	-0.142	-0.142	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.793	-0.881	16.162	-0.100	-0.100	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.024	20.456	0.033	0.033	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.022	0.006	22.633	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.039	0.002	25.194	0.009	0.009	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.051	0.027	26.057	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.785	-0.850	23.447	0.133	0.133	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.022	0.012	26.489	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.036	0.012	29.378	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.783	0.890	23.728	-0.164	-0.164	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.007	-0.028	25.419	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.059	-0.020	29.942	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.006	0.003	33.033	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.050	0.001	32.794	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.026	-0.009	30.100	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.029	-0.015	30.216	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.864	-0.919	26.524	0.305	0.305	0.000	0.000	0.000	0.000
307	A	505	HOH	0	-0.038	-0.042	10.759	0.049	0.049	0.000	0.000	0.000	0.000
308	A	508	HOH	0	-0.032	-0.026	25.279	0.005	0.005	0.000	0.000	0.000	0.000
309	A	510	HOH	0	-0.036	-0.030	19.420	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	511	HOH	0	-0.028	-0.025	40.605	0.002	0.002	0.000	0.000	0.000	0.000
311	A	512	HOH	0	-0.042	-0.045	13.971	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	513	HOH	0	-0.019	-0.028	33.453	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	515	HOH	0	-0.017	-0.013	24.960	0.004	0.004	0.000	0.000	0.000	0.000
314	A	516	HOH	0	-0.013	-0.010	10.376	0.079	0.079	0.000	0.000	0.000	0.000
315	A	517	HOH	0	-0.034	-0.027	39.591	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	519	HOH	0	-0.033	-0.035	33.401	0.000	0.000	0.000	0.000	0.000	0.000
317	A	520	HOH	0	-0.016	-0.028	16.923	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	521	HOH	0	0.051	0.030	21.655	0.013	0.013	0.000	0.000	0.000	0.000
319	A	522	HOH	0	-0.022	-0.021	15.852	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	523	HOH	0	-0.034	-0.037	38.812	0.000	0.000	0.000	0.000	0.000	0.000
321	A	524	HOH	0	-0.038	-0.030	41.373	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	525	HOH	0	-0.026	-0.027	20.440	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	526	HOH	0	-0.013	-0.017	18.134	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	527	HOH	0	-0.025	-0.018	36.543	0.000	0.000	0.000	0.000	0.000	0.000
325	A	528	HOH	0	-0.037	-0.026	33.590	0.001	0.001	0.000	0.000	0.000	0.000
326	A	529	HOH	0	0.011	0.012	23.247	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	530	HOH	0	-0.031	-0.028	24.940	0.002	0.002	0.000	0.000	0.000	0.000
328	A	532	HOH	0	-0.029	-0.028	21.469	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	533	HOH	0	-0.042	-0.031	6.820	0.151	0.151	0.000	0.000	0.000	0.000
330	A	534	HOH	0	-0.038	-0.033	26.436	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	535	HOH	0	-0.033	-0.039	40.501	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	536	HOH	0	-0.012	-0.009	6.441	0.434	0.434	0.000	0.000	0.000	0.000
333	A	537	HOH	0	-0.050	-0.036	35.483	0.004	0.004	0.000	0.000	0.000	0.000
334	A	538	HOH	0	-0.045	-0.040	23.493	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	539	HOH	0	0.044	0.029	11.995	-0.044	-0.044	0.000	0.000	0.000	0.000
336	A	540	HOH	0	0.020	0.016	25.698	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	541	HOH	0	-0.038	-0.026	9.174	0.109	0.109	0.000	0.000	0.000	0.000
338	A	542	HOH	0	-0.025	-0.027	44.809	0.000	0.000	0.000	0.000	0.000	0.000
339	A	543	HOH	0	0.013	0.016	18.061	0.012	0.012	0.000	0.000	0.000	0.000
340	A	544	HOH	0	-0.013	-0.021	37.695	0.002	0.002	0.000	0.000	0.000	0.000
341	A	545	HOH	0	-0.009	-0.009	18.362	-0.021	-0.021	0.000	0.000	0.000	0.000
342	A	546	HOH	0	-0.015	-0.008	38.940	0.001	0.001	0.000	0.000	0.000	0.000
343	A	547	HOH	0	-0.049	-0.037	18.872	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	548	HOH	0	-0.019	-0.016	4.135	-0.818	-0.676	0.000	-0.019	-0.123	0.000
345	A	549	HOH	0	-0.036	-0.032	23.565	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	550	HOH	0	-0.011	-0.015	12.363	-0.022	-0.022	0.000	0.000	0.000	0.000
347	A	551	HOH	0	0.016	0.009	22.555	0.017	0.017	0.000	0.000	0.000	0.000
348	A	552	HOH	0	-0.026	-0.031	22.646	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	553	HOH	0	-0.022	-0.022	27.328	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	554	HOH	0	-0.079	-0.051	21.379	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	555	HOH	0	0.005	0.009	25.786	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	556	HOH	0	0.019	0.009	43.263	0.001	0.001	0.000	0.000	0.000	0.000
353	A	557	HOH	0	-0.036	-0.024	26.388	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	558	HOH	0	-0.035	-0.027	28.031	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	559	HOH	0	0.054	0.029	19.320	-0.037	-0.037	0.000	0.000	0.000	0.000
356	A	560	HOH	0	-0.066	-0.049	17.125	-0.041	-0.041	0.000	0.000	0.000	0.000
357	A	561	HOH	0	-0.047	-0.038	31.843	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	562	HOH	0	-0.028	-0.020	35.507	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	563	HOH	0	-0.031	-0.029	23.002	-0.016	-0.016	0.000	0.000	0.000	0.000
360	A	564	HOH	0	-0.041	-0.032	25.182	0.006	0.006	0.000	0.000	0.000	0.000
361	A	565	HOH	0	-0.003	-0.006	38.513	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	566	HOH	0	-0.026	-0.015	37.209	0.001	0.001	0.000	0.000	0.000	0.000
363	A	568	HOH	0	-0.039	-0.036	36.706	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	569	HOH	0	-0.019	-0.023	12.831	0.073	0.073	0.000	0.000	0.000	0.000
365	A	570	HOH	0	-0.034	-0.026	33.167	0.000	0.000	0.000	0.000	0.000	0.000
366	A	571	HOH	0	-0.044	-0.031	28.975	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	572	HOH	0	-0.038	-0.031	33.352	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	573	HOH	0	0.036	0.023	12.728	0.035	0.035	0.000	0.000	0.000	0.000
369	A	574	HOH	0	0.009	0.007	30.911	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	575	HOH	0	-0.030	-0.019	27.856	0.000	0.000	0.000	0.000	0.000	0.000
371	A	577	HOH	0	-0.057	-0.044	25.930	-0.014	-0.014	0.000	0.000	0.000	0.000
372	A	578	HOH	0	-0.028	-0.024	29.988	0.005	0.005	0.000	0.000	0.000	0.000
373	A	580	HOH	0	-0.007	-0.010	10.760	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	581	HOH	0	-0.005	-0.001	39.877	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	582	HOH	0	0.002	0.001	38.261	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	583	HOH	0	-0.052	-0.049	10.254	0.034	0.034	0.000	0.000	0.000	0.000
377	A	584	HOH	0	0.027	0.021	26.907	0.005	0.005	0.000	0.000	0.000	0.000
378	A	585	HOH	0	-0.037	-0.027	32.587	0.001	0.001	0.000	0.000	0.000	0.000
379	A	586	HOH	0	0.003	0.001	28.400	0.000	0.000	0.000	0.000	0.000	0.000
380	A	587	HOH	0	-0.041	-0.032	29.057	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	588	HOH	0	0.025	0.023	29.220	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #306(A:401:RN2 )