FMO DATABASE

FMODB ID: 3QNYL

Calculation Name: 7RZC-C-Xray89

Preferred Name:

Target Type:

Ligand Name: (1r)-n-[(1h-indol-3-yl)methyl]-n-methyl-1-(naphthalen-1-yl)ethan-1-amine

ligand 3-letter code: JWX

PDB ID: 7RZC

Chain ID: C

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	400
LigandCharge	JWX=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4999698.801282
FMO2-HF: Nuclear repulsion	4865800.717274
FMO2-HF: Total energy	-133898.084009
FMO2-MP2: Total energy	-134278.574833

3D Structure

Snapshot

Ligand structure

JWX

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.
-163.457	-117.155	68.476	-37.424	-77.357	0.236

Interactive mode: IFIE and PIEDA for fragment #400(C:501:JWX )

Summations of interaction energy for fragment #400(C:501:JWX )

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.
-163.457	-117.155	68.476	-37.424	-77.357	-0.236

Interaction energy analysis for fragmet #400(C:501:JWX )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.765 / q_NPA : 0.881

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	C	3	ARG	1	0.972	0.992	45.214	6.432	6.432	0.000	0.000	0.000	0.000
2	C	4	THR	0	-0.037	-0.040	45.510	-0.067	-0.067	0.000	0.000	0.000	0.000
3	C	5	ILE	0	0.001	0.015	40.340	0.096	0.096	0.000	0.000	0.000	0.000
4	C	6	LYS	1	0.943	0.976	42.332	6.825	6.825	0.000	0.000	0.000	0.000
5	C	7	VAL	0	-0.036	-0.004	37.260	-0.065	-0.065	0.000	0.000	0.000	0.000
6	C	8	PHE	0	0.011	0.009	36.606	0.207	0.207	0.000	0.000	0.000	0.000
7	C	9	THR	0	0.004	0.005	33.957	-0.164	-0.164	0.000	0.000	0.000	0.000
8	C	10	THR	0	0.048	0.016	30.149	0.022	0.022	0.000	0.000	0.000	0.000
9	C	11	VAL	0	0.034	0.015	28.226	-0.171	-0.171	0.000	0.000	0.000	0.000
10	C	12	ASP	-1	-0.725	-0.834	27.361	-9.969	-9.969	0.000	0.000	0.000	0.000
11	C	13	ASN	0	-0.094	-0.043	29.067	-0.057	-0.057	0.000	0.000	0.000	0.000
12	C	14	ILE	0	-0.021	0.003	30.604	0.078	0.078	0.000	0.000	0.000	0.000
13	C	15	ASN	0	-0.034	-0.026	33.480	0.529	0.529	0.000	0.000	0.000	0.000
14	C	16	LEU	0	-0.058	-0.015	34.091	-0.181	-0.181	0.000	0.000	0.000	0.000
15	C	17	HIS	0	-0.033	-0.024	35.211	0.439	0.439	0.000	0.000	0.000	0.000
16	C	18	THR	0	-0.024	-0.035	38.497	-0.059	-0.059	0.000	0.000	0.000	0.000
17	C	19	GLN	0	-0.022	0.001	38.030	0.235	0.235	0.000	0.000	0.000	0.000
18	C	20	VAL	0	-0.015	-0.009	41.291	0.010	0.010	0.000	0.000	0.000	0.000
19	C	21	VAL	0	-0.006	0.007	38.647	-0.014	-0.014	0.000	0.000	0.000	0.000
20	C	22	ASP	-1	-0.765	-0.867	42.002	-6.347	-6.347	0.000	0.000	0.000	0.000
21	C	23	MET	0	-0.038	-0.021	42.061	-0.080	-0.080	0.000	0.000	0.000	0.000
22	C	24	SER	0	-0.157	-0.105	42.924	-0.029	-0.029	0.000	0.000	0.000	0.000
23	C	25	MET	0	-0.047	-0.022	40.583	-0.013	-0.013	0.000	0.000	0.000	0.000
24	C	26	THR	0	-0.026	-0.025	35.249	-0.006	-0.006	0.000	0.000	0.000	0.000
25	C	27	TYR	0	0.053	0.004	33.545	0.152	0.152	0.000	0.000	0.000	0.000
26	C	28	GLY	0	0.029	0.014	32.877	-0.013	-0.013	0.000	0.000	0.000	0.000
27	C	29	GLN	0	-0.077	-0.044	33.752	-0.065	-0.065	0.000	0.000	0.000	0.000
28	C	30	GLN	0	-0.022	0.002	37.031	0.195	0.195	0.000	0.000	0.000	0.000
29	C	31	PHE	0	0.026	0.002	33.769	0.076	0.076	0.000	0.000	0.000	0.000
30	C	32	GLY	0	0.055	0.051	31.994	-0.180	-0.180	0.000	0.000	0.000	0.000
31	C	33	PRO	0	-0.036	-0.038	26.704	0.019	0.019	0.000	0.000	0.000	0.000
32	C	34	THR	0	0.023	0.011	28.833	0.099	0.099	0.000	0.000	0.000	0.000
33	C	35	TYR	0	-0.050	-0.038	22.663	-0.099	-0.099	0.000	0.000	0.000	0.000
34	C	36	LEU	0	0.012	0.009	27.694	0.248	0.248	0.000	0.000	0.000	0.000
35	C	37	ASP	-1	-0.806	-0.896	26.272	-11.229	-11.229	0.000	0.000	0.000	0.000
36	C	38	GLY	0	0.083	0.040	23.088	-0.351	-0.351	0.000	0.000	0.000	0.000
37	C	39	ALA	0	-0.078	-0.035	23.218	-0.287	-0.287	0.000	0.000	0.000	0.000
38	C	40	ASP	-1	-0.817	-0.879	24.447	-10.025	-10.025	0.000	0.000	0.000	0.000
39	C	41	VAL	0	-0.013	-0.011	26.294	0.165	0.165	0.000	0.000	0.000	0.000
40	C	42	THR	0	0.023	-0.002	27.946	0.370	0.370	0.000	0.000	0.000	0.000
41	C	43	LYS	1	0.916	0.942	27.095	10.036	10.036	0.000	0.000	0.000	0.000
42	C	44	ILE	0	-0.027	0.006	31.098	0.214	0.214	0.000	0.000	0.000	0.000
43	C	45	LYS	1	0.936	0.970	34.342	7.225	7.225	0.000	0.000	0.000	0.000
44	C	46	PRO	0	0.021	0.014	37.550	-0.102	-0.102	0.000	0.000	0.000	0.000
45	C	47	HIS	0	0.040	0.043	38.189	0.138	0.138	0.000	0.000	0.000	0.000
46	C	48	ASN	0	0.082	0.021	39.841	-0.072	-0.072	0.000	0.000	0.000	0.000
47	C	49	SER	0	-0.057	-0.035	38.589	-0.047	-0.047	0.000	0.000	0.000	0.000
48	C	50	HIS	0	0.025	0.016	35.159	-0.108	-0.108	0.000	0.000	0.000	0.000
49	C	51	GLU	-1	-0.785	-0.888	38.339	-6.910	-6.910	0.000	0.000	0.000	0.000
50	C	52	GLY	0	-0.049	-0.035	40.420	-0.067	-0.067	0.000	0.000	0.000	0.000
51	C	53	LYS	1	0.842	0.929	34.944	8.027	8.027	0.000	0.000	0.000	0.000
52	C	54	THR	0	0.031	0.011	32.017	0.243	0.243	0.000	0.000	0.000	0.000
53	C	55	PHE	0	-0.050	-0.029	31.098	-0.238	-0.238	0.000	0.000	0.000	0.000
54	C	56	TYR	0	0.031	0.012	26.271	0.165	0.165	0.000	0.000	0.000	0.000
55	C	57	VAL	0	-0.001	-0.005	29.040	0.075	0.075	0.000	0.000	0.000	0.000
56	C	58	LEU	0	-0.020	-0.009	24.601	-0.244	-0.244	0.000	0.000	0.000	0.000
57	C	59	PRO	0	0.018	0.004	27.343	0.295	0.295	0.000	0.000	0.000	0.000
58	C	60	ASN	0	-0.063	-0.017	30.315	-0.046	-0.046	0.000	0.000	0.000	0.000
59	C	61	ASP	-1	-0.776	-0.888	33.138	-7.878	-7.878	0.000	0.000	0.000	0.000
60	C	62	ASP	-1	-0.855	-0.921	34.150	-8.341	-8.341	0.000	0.000	0.000	0.000
61	C	63	THR	0	-0.038	-0.026	34.852	-0.115	-0.115	0.000	0.000	0.000	0.000
62	C	64	LEU	0	0.011	0.015	31.854	-0.254	-0.254	0.000	0.000	0.000	0.000
63	C	65	ARG	1	0.828	0.901	30.095	8.276	8.276	0.000	0.000	0.000	0.000
64	C	66	VAL	0	0.016	0.018	29.964	-0.357	-0.357	0.000	0.000	0.000	0.000
65	C	67	GLU	-1	-0.771	-0.878	30.941	-8.955	-8.955	0.000	0.000	0.000	0.000
66	C	68	ALA	0	0.017	-0.001	26.626	-0.318	-0.318	0.000	0.000	0.000	0.000
67	C	69	PHE	0	-0.039	-0.015	25.309	-0.499	-0.499	0.000	0.000	0.000	0.000
68	C	70	GLU	-1	-0.877	-0.935	26.697	-9.523	-9.523	0.000	0.000	0.000	0.000
69	C	71	TYR	0	-0.002	-0.007	26.048	-0.363	-0.363	0.000	0.000	0.000	0.000
70	C	72	TYR	0	-0.068	-0.064	22.029	-0.603	-0.603	0.000	0.000	0.000	0.000
71	C	73	HIS	0	-0.070	-0.015	21.906	-0.805	-0.805	0.000	0.000	0.000	0.000
72	C	74	THR	0	0.012	-0.002	19.713	-0.238	-0.238	0.000	0.000	0.000	0.000
73	C	75	THR	0	0.036	0.016	22.440	0.185	0.185	0.000	0.000	0.000	0.000
74	C	76	ASP	-1	-0.791	-0.848	18.005	-13.982	-13.982	0.000	0.000	0.000	0.000
75	C	77	PRO	0	0.051	0.029	21.354	-0.008	-0.008	0.000	0.000	0.000	0.000
76	C	78	SER	0	-0.044	-0.030	18.200	-0.012	-0.012	0.000	0.000	0.000	0.000
77	C	79	PHE	0	0.026	0.013	17.139	-0.306	-0.306	0.000	0.000	0.000	0.000
78	C	80	LEU	0	0.010	0.011	19.170	-0.407	-0.407	0.000	0.000	0.000	0.000
79	C	81	GLY	0	0.058	0.029	20.686	-0.090	-0.090	0.000	0.000	0.000	0.000
80	C	82	ARG	1	0.768	0.879	13.800	16.443	16.443	0.000	0.000	0.000	0.000
81	C	83	TYR	0	0.036	0.006	16.569	-0.624	-0.624	0.000	0.000	0.000	0.000
82	C	84	MET	0	-0.029	0.008	18.464	-0.021	-0.021	0.000	0.000	0.000	0.000
83	C	85	SER	0	-0.029	-0.031	16.721	0.173	0.173	0.000	0.000	0.000	0.000
84	C	86	ALA	0	0.040	0.027	14.628	-0.037	-0.037	0.000	0.000	0.000	0.000
85	C	87	LEU	0	0.055	0.033	16.141	-0.171	-0.171	0.000	0.000	0.000	0.000
86	C	88	ASN	0	-0.032	-0.017	19.476	0.337	0.337	0.000	0.000	0.000	0.000
87	C	89	HIS	0	-0.046	-0.023	16.261	0.490	0.490	0.000	0.000	0.000	0.000
88	C	90	THR	0	0.016	-0.004	15.686	0.322	0.322	0.000	0.000	0.000	0.000
89	C	91	LYS	1	0.792	0.886	18.233	11.499	11.499	0.000	0.000	0.000	0.000
90	C	92	LYS	1	0.847	0.918	20.420	13.271	13.271	0.000	0.000	0.000	0.000
91	C	93	TRP	0	-0.059	-0.035	12.696	-0.023	-0.023	0.000	0.000	0.000	0.000
92	C	94	LYS	1	0.860	0.930	19.703	13.408	13.408	0.000	0.000	0.000	0.000
93	C	95	TYR	0	0.033	-0.010	17.575	-1.079	-1.079	0.000	0.000	0.000	0.000
94	C	96	PRO	0	-0.012	0.008	19.565	0.528	0.528	0.000	0.000	0.000	0.000
95	C	97	GLN	0	0.050	0.008	20.946	-0.636	-0.636	0.000	0.000	0.000	0.000
96	C	98	VAL	0	-0.015	-0.014	19.221	0.349	0.349	0.000	0.000	0.000	0.000
97	C	99	ASN	0	-0.032	-0.023	20.544	-0.672	-0.672	0.000	0.000	0.000	0.000
98	C	100	GLY	0	0.018	0.014	22.498	-0.077	-0.077	0.000	0.000	0.000	0.000
99	C	101	LEU	0	-0.029	-0.006	17.960	0.157	0.157	0.000	0.000	0.000	0.000
100	C	102	THR	0	0.015	0.011	19.705	0.221	0.221	0.000	0.000	0.000	0.000
101	C	103	SER	0	0.008	-0.011	16.144	-1.331	-1.331	0.000	0.000	0.000	0.000
102	C	104	ILE	0	-0.009	-0.012	13.623	0.772	0.772	0.000	0.000	0.000	0.000
103	C	105	LYS	1	0.876	0.939	15.474	14.061	14.061	0.000	0.000	0.000	0.000
104	C	106	TRP	0	-0.008	0.014	10.235	1.002	1.002	0.000	0.000	0.000	0.000
105	C	107	ALA	0	0.024	-0.004	14.011	1.417	1.417	0.000	0.000	0.000	0.000
106	C	108	ASP	-1	-0.832	-0.895	12.041	-18.709	-18.709	0.000	0.000	0.000	0.000
107	C	109	ASN	0	0.021	0.019	6.936	-1.613	-1.613	0.000	0.000	0.000	0.000
108	C	110	ASN	0	0.079	0.047	8.225	-3.661	-3.661	0.000	0.000	0.000	0.000
109	C	111	CYS	0	-0.011	0.016	8.220	-1.006	-1.006	0.000	0.000	0.000	0.000
110	C	112	TYR	0	-0.030	-0.016	5.217	0.036	0.036	0.000	0.000	0.000	0.000
111	C	113	LEU	0	0.025	0.015	6.805	1.231	1.231	0.000	0.000	0.000	0.000
112	C	114	ALA	0	0.012	0.014	10.344	1.530	1.530	0.000	0.000	0.000	0.000
113	C	115	THR	0	-0.011	-0.007	7.605	1.567	1.567	0.000	0.000	0.000	0.000
114	C	116	ALA	0	-0.008	0.007	9.500	1.390	1.390	0.000	0.000	0.000	0.000
115	C	117	LEU	0	0.027	0.009	10.966	1.590	1.590	0.000	0.000	0.000	0.000
116	C	118	LEU	0	-0.009	-0.009	13.155	1.313	1.313	0.000	0.000	0.000	0.000
117	C	119	THR	0	-0.002	-0.015	11.759	0.948	0.948	0.000	0.000	0.000	0.000
118	C	120	LEU	0	0.000	-0.004	14.282	1.088	1.088	0.000	0.000	0.000	0.000
119	C	121	GLN	0	-0.092	-0.033	16.575	1.808	1.808	0.000	0.000	0.000	0.000
120	C	122	GLN	0	-0.055	-0.029	15.924	1.506	1.506	0.000	0.000	0.000	0.000
121	C	123	ILE	0	-0.020	0.006	14.975	0.321	0.321	0.000	0.000	0.000	0.000
122	C	124	GLU	-1	-0.884	-0.920	18.926	-11.977	-11.977	0.000	0.000	0.000	0.000
123	C	125	LEU	0	0.002	-0.013	17.467	-0.238	-0.238	0.000	0.000	0.000	0.000
124	C	126	LYS	1	0.933	0.992	21.439	12.149	12.149	0.000	0.000	0.000	0.000
125	C	127	PHE	0	0.001	-0.024	17.342	-0.454	-0.454	0.000	0.000	0.000	0.000
126	C	128	ASN	0	-0.009	-0.027	22.703	0.884	0.884	0.000	0.000	0.000	0.000
127	C	129	PRO	0	0.060	0.036	20.889	0.373	0.373	0.000	0.000	0.000	0.000
128	C	130	PRO	0	0.022	0.019	24.143	-0.359	-0.359	0.000	0.000	0.000	0.000
129	C	131	ALA	0	0.028	0.049	22.792	-0.091	-0.091	0.000	0.000	0.000	0.000
130	C	132	LEU	0	-0.014	-0.011	17.901	-0.264	-0.264	0.000	0.000	0.000	0.000
131	C	133	GLN	0	0.014	0.014	21.948	-0.651	-0.651	0.000	0.000	0.000	0.000
132	C	134	ASP	-1	-0.810	-0.879	25.005	-10.857	-10.857	0.000	0.000	0.000	0.000
133	C	135	ALA	0	-0.027	-0.022	22.225	0.034	0.034	0.000	0.000	0.000	0.000
134	C	136	TYR	0	0.022	0.005	19.454	-0.016	-0.016	0.000	0.000	0.000	0.000
135	C	137	TYR	0	0.022	0.002	22.187	-0.055	-0.055	0.000	0.000	0.000	0.000
136	C	138	ARG	1	0.803	0.889	24.788	11.453	11.453	0.000	0.000	0.000	0.000
137	C	139	ALA	0	0.024	0.007	20.008	0.068	0.068	0.000	0.000	0.000	0.000
138	C	140	ARG	1	0.877	0.970	22.161	13.059	13.059	0.000	0.000	0.000	0.000
139	C	141	ALA	0	-0.023	-0.010	23.350	0.140	0.140	0.000	0.000	0.000	0.000
140	C	142	GLY	0	0.004	0.001	23.372	0.342	0.342	0.000	0.000	0.000	0.000
141	C	143	GLU	-1	-0.824	-0.853	23.995	-11.142	-11.142	0.000	0.000	0.000	0.000
142	C	144	ALA	0	0.039	0.021	18.970	0.044	0.044	0.000	0.000	0.000	0.000
143	C	145	ALA	0	0.019	0.030	19.745	-0.615	-0.615	0.000	0.000	0.000	0.000
144	C	146	ASN	0	0.048	0.030	19.337	-0.615	-0.615	0.000	0.000	0.000	0.000
145	C	147	PHE	0	0.056	0.040	16.990	-0.500	-0.500	0.000	0.000	0.000	0.000
146	C	148	CYS	0	-0.037	-0.026	15.489	-0.989	-0.989	0.000	0.000	0.000	0.000
147	C	149	ALA	0	-0.031	0.000	14.803	-0.996	-0.996	0.000	0.000	0.000	0.000
148	C	150	LEU	0	0.039	0.020	15.688	-0.571	-0.571	0.000	0.000	0.000	0.000
149	C	151	ILE	0	-0.010	0.003	11.863	-0.556	-0.556	0.000	0.000	0.000	0.000
150	C	152	LEU	0	-0.001	0.010	9.691	-0.955	-0.955	0.000	0.000	0.000	0.000
151	C	153	ALA	0	0.034	0.033	11.810	-0.604	-0.604	0.000	0.000	0.000	0.000
152	C	154	TYR	0	-0.012	-0.025	14.147	-0.055	-0.055	0.000	0.000	0.000	0.000
153	C	155	CYS	0	-0.060	-0.017	8.739	-0.387	-0.387	0.000	0.000	0.000	0.000
154	C	156	ASN	0	-0.002	0.016	8.915	-0.969	-0.969	0.000	0.000	0.000	0.000
155	C	157	LYS	1	0.806	0.911	3.059	38.239	38.989	0.131	-0.266	-0.616	0.003
156	C	158	THR	0	0.017	0.020	7.977	1.440	1.440	0.000	0.000	0.000	0.000
157	C	159	VAL	0	0.066	0.033	8.642	-1.950	-1.950	0.000	0.000	0.000	0.000
158	C	160	GLY	0	-0.004	0.001	10.059	0.787	0.787	0.000	0.000	0.000	0.000
159	C	161	GLU	-1	-0.855	-0.860	4.876	-26.180	-26.180	0.000	0.000	0.000	0.000
160	C	162	LEU	0	-0.022	0.018	2.412	-1.864	-0.233	1.926	-0.671	-2.886	0.003
161	C	163	GLY	0	0.065	0.026	3.131	-1.874	0.259	0.670	-1.055	-1.748	-0.003
162	C	164	ASP	-1	-0.738	-0.846	1.763	-123.947	-119.992	21.171	-10.794	-14.331	-0.109
163	C	165	VAL	0	0.020	0.017	3.286	9.415	9.558	0.070	0.421	-0.635	0.000
164	C	166	ARG	1	0.877	0.930	3.989	50.898	51.393	0.000	-0.035	-0.460	0.000
165	C	167	GLU	-1	-0.756	-0.823	2.888	-49.231	-46.160	0.295	-1.547	-1.818	-0.014
166	C	168	THR	0	0.028	-0.004	5.915	5.912	5.912	0.000	0.000	0.000	0.000
167	C	169	MET	0	-0.041	-0.018	8.814	3.614	3.614	0.000	0.000	0.000	0.000
168	C	170	SER	0	-0.042	-0.027	8.543	2.682	2.682	0.000	0.000	0.000	0.000
169	C	171	TYR	0	0.015	0.009	7.225	2.992	2.992	0.000	0.000	0.000	0.000
170	C	172	LEU	0	0.016	0.002	11.966	1.851	1.851	0.000	0.000	0.000	0.000
171	C	173	PHE	0	0.002	-0.020	13.551	1.327	1.327	0.000	0.000	0.000	0.000
172	C	174	GLN	0	-0.041	-0.010	12.612	1.940	1.940	0.000	0.000	0.000	0.000
173	C	175	HIS	0	0.007	0.031	16.307	1.448	1.448	0.000	0.000	0.000	0.000
174	C	176	ALA	0	-0.004	0.001	19.013	0.607	0.607	0.000	0.000	0.000	0.000
175	C	177	ASN	0	-0.095	-0.048	20.563	0.178	0.178	0.000	0.000	0.000	0.000
176	C	178	LEU	0	0.016	-0.009	18.480	-0.147	-0.147	0.000	0.000	0.000	0.000
177	C	179	ASP	-1	-0.827	-0.889	23.110	-11.590	-11.590	0.000	0.000	0.000	0.000
178	C	180	SER	0	-0.068	-0.047	26.455	0.149	0.149	0.000	0.000	0.000	0.000
179	C	181	CYS	0	-0.021	0.004	21.994	-0.128	-0.128	0.000	0.000	0.000	0.000
180	C	182	LYS	1	0.857	0.915	23.513	10.954	10.954	0.000	0.000	0.000	0.000
181	C	183	ARG	1	0.803	0.905	15.160	16.439	16.439	0.000	0.000	0.000	0.000
182	C	184	VAL	0	-0.015	0.006	22.128	0.109	0.109	0.000	0.000	0.000	0.000
183	C	185	LEU	0	0.012	0.011	18.040	-0.229	-0.229	0.000	0.000	0.000	0.000
184	C	186	ASN	0	0.028	-0.009	22.462	0.390	0.390	0.000	0.000	0.000	0.000
185	C	187	VAL	0	-0.007	-0.002	21.172	-0.491	-0.491	0.000	0.000	0.000	0.000
186	C	188	VAL	0	0.031	0.018	23.802	0.422	0.422	0.000	0.000	0.000	0.000
187	C	189	CYS	0	-0.038	-0.015	25.561	-0.190	-0.190	0.000	0.000	0.000	0.000
188	C	190	LYS	1	0.955	0.960	26.973	10.184	10.184	0.000	0.000	0.000	0.000
189	C	191	THR	0	-0.002	-0.012	29.795	0.163	0.163	0.000	0.000	0.000	0.000
190	C	192	CYS	0	0.004	-0.011	28.404	0.090	0.090	0.000	0.000	0.000	0.000
191	C	193	GLY	0	0.036	0.037	30.743	0.038	0.038	0.000	0.000	0.000	0.000
192	C	194	GLN	0	0.008	0.007	28.613	-0.420	-0.420	0.000	0.000	0.000	0.000
193	C	195	GLN	0	-0.003	0.003	25.966	0.448	0.448	0.000	0.000	0.000	0.000
194	C	196	GLN	0	0.011	0.003	25.713	-0.392	-0.392	0.000	0.000	0.000	0.000
195	C	197	THR	0	0.006	0.000	21.660	0.079	0.079	0.000	0.000	0.000	0.000
196	C	198	THR	0	-0.025	-0.018	23.911	-0.006	-0.006	0.000	0.000	0.000	0.000
197	C	199	LEU	0	-0.022	-0.001	17.688	0.049	0.049	0.000	0.000	0.000	0.000
198	C	200	LYS	1	0.939	0.954	21.538	11.889	11.889	0.000	0.000	0.000	0.000
199	C	201	GLY	0	0.059	0.051	20.498	-0.485	-0.485	0.000	0.000	0.000	0.000
200	C	202	VAL	0	0.075	0.022	13.754	-0.161	-0.161	0.000	0.000	0.000	0.000
201	C	203	GLU	-1	-0.851	-0.904	15.133	-16.909	-16.909	0.000	0.000	0.000	0.000
202	C	204	ALA	0	-0.019	0.001	16.300	-0.029	-0.029	0.000	0.000	0.000	0.000
203	C	205	VAL	0	0.029	0.017	15.818	0.356	0.356	0.000	0.000	0.000	0.000
204	C	206	MET	0	-0.042	-0.001	9.781	-0.680	-0.680	0.000	0.000	0.000	0.000
205	C	207	TYR	0	0.042	0.020	11.446	1.520	1.520	0.000	0.000	0.000	0.000
206	C	208	MET	0	-0.048	0.003	2.779	-1.637	-1.034	0.178	-0.141	-0.641	0.000
207	C	209	GLY	0	-0.021	-0.018	8.165	1.604	1.604	0.000	0.000	0.000	0.000
208	C	210	THR	0	-0.005	-0.003	9.506	0.574	0.574	0.000	0.000	0.000	0.000
209	C	211	LEU	0	0.036	0.027	7.899	-0.592	-0.592	0.000	0.000	0.000	0.000
210	C	212	SER	0	-0.030	0.010	11.789	0.893	0.893	0.000	0.000	0.000	0.000
211	C	213	TYR	0	0.005	-0.048	15.529	-0.116	-0.116	0.000	0.000	0.000	0.000
212	C	214	GLU	-1	-0.854	-0.935	17.513	-11.780	-11.780	0.000	0.000	0.000	0.000
213	C	215	GLN	0	-0.031	-0.019	16.529	0.497	0.497	0.000	0.000	0.000	0.000
214	C	216	PHE	0	-0.012	-0.002	16.110	0.352	0.352	0.000	0.000	0.000	0.000
215	C	217	LYS	1	0.891	0.955	17.957	13.012	13.012	0.000	0.000	0.000	0.000
216	C	218	LYS	1	0.874	0.947	21.416	12.656	12.656	0.000	0.000	0.000	0.000
217	C	219	GLY	0	0.040	0.015	20.344	0.478	0.478	0.000	0.000	0.000	0.000
218	C	220	VAL	0	-0.060	-0.029	15.090	-0.216	-0.216	0.000	0.000	0.000	0.000
219	C	221	GLN	0	0.033	0.022	17.293	0.527	0.527	0.000	0.000	0.000	0.000
220	C	222	ILE	0	-0.014	-0.003	16.039	-0.934	-0.934	0.000	0.000	0.000	0.000
221	C	223	PRO	0	0.036	0.019	17.134	0.642	0.642	0.000	0.000	0.000	0.000
222	C	224	CYS	0	-0.045	-0.010	20.162	-0.109	-0.109	0.000	0.000	0.000	0.000
223	C	225	THR	0	0.101	0.042	22.929	-0.178	-0.178	0.000	0.000	0.000	0.000
224	C	226	CYS	0	-0.048	-0.014	24.652	0.088	0.088	0.000	0.000	0.000	0.000
225	C	227	GLY	0	0.033	0.026	23.904	0.277	0.277	0.000	0.000	0.000	0.000
226	C	228	LYS	1	0.940	0.971	24.977	9.498	9.498	0.000	0.000	0.000	0.000
227	C	229	GLN	0	0.002	-0.012	20.904	-0.688	-0.688	0.000	0.000	0.000	0.000
228	C	230	ALA	0	-0.048	-0.023	21.826	0.500	0.500	0.000	0.000	0.000	0.000
229	C	231	THR	0	-0.014	-0.020	21.013	-0.352	-0.352	0.000	0.000	0.000	0.000
230	C	232	LYS	1	0.915	0.975	15.280	16.443	16.443	0.000	0.000	0.000	0.000
231	C	233	TYR	0	0.027	0.023	19.997	-0.420	-0.420	0.000	0.000	0.000	0.000
232	C	234	LEU	0	-0.021	0.009	19.834	0.118	0.118	0.000	0.000	0.000	0.000
233	C	235	VAL	0	0.010	0.004	21.927	0.326	0.326	0.000	0.000	0.000	0.000
234	C	236	GLN	0	0.037	0.013	24.732	0.295	0.295	0.000	0.000	0.000	0.000
235	C	237	GLN	0	-0.046	-0.023	19.737	-0.534	-0.534	0.000	0.000	0.000	0.000
236	C	238	GLU	-1	-0.840	-0.880	23.785	-10.297	-10.297	0.000	0.000	0.000	0.000
237	C	239	SER	0	0.017	-0.014	20.310	-0.152	-0.152	0.000	0.000	0.000	0.000
238	C	240	PRO	0	0.076	0.050	21.634	0.163	0.163	0.000	0.000	0.000	0.000
239	C	241	PHE	0	0.004	0.014	15.439	-0.220	-0.220	0.000	0.000	0.000	0.000
240	C	242	VAL	0	-0.011	0.019	16.463	0.116	0.116	0.000	0.000	0.000	0.000
241	C	243	MET	0	-0.030	0.010	7.910	0.304	0.304	0.000	0.000	0.000	0.000
242	C	244	MET	0	-0.056	0.023	11.458	0.322	0.322	0.000	0.000	0.000	0.000
243	C	245	SER	0	0.029	-0.006	5.977	-0.044	-0.044	0.000	0.000	0.000	0.000
244	C	246	ALA	0	0.018	0.005	5.996	2.421	2.421	0.000	0.000	0.000	0.000
245	C	247	PRO	0	0.043	0.032	2.652	-5.964	-3.494	1.072	-1.075	-2.467	0.011
246	C	248	PRO	0	0.015	0.036	2.392	-1.959	1.598	4.803	-1.446	-6.914	0.020
247	C	249	ALA	0	0.012	0.034	5.211	1.025	1.211	-0.001	-0.012	-0.172	0.000
248	C	250	GLN	0	-0.020	-0.013	8.620	0.628	0.628	0.000	0.000	0.000	0.000
249	C	251	TYR	0	-0.043	-0.027	11.339	0.598	0.598	0.000	0.000	0.000	0.000
250	C	252	GLU	-1	-0.905	-0.951	13.039	-13.630	-13.630	0.000	0.000	0.000	0.000
251	C	253	LEU	0	-0.038	-0.002	12.228	-0.236	-0.236	0.000	0.000	0.000	0.000
252	C	254	LYS	1	0.814	0.908	16.239	13.213	13.213	0.000	0.000	0.000	0.000
253	C	255	HIS	0	0.010	-0.009	19.975	-0.229	-0.229	0.000	0.000	0.000	0.000
254	C	256	GLY	0	0.008	0.012	21.701	0.376	0.376	0.000	0.000	0.000	0.000
255	C	257	THR	0	-0.077	-0.050	19.719	-0.031	-0.031	0.000	0.000	0.000	0.000
256	C	258	PHE	0	-0.063	-0.027	14.692	-0.367	-0.367	0.000	0.000	0.000	0.000
257	C	259	THR	0	-0.003	0.009	16.864	0.695	0.695	0.000	0.000	0.000	0.000
258	C	260	CYS	0	0.003	0.008	13.241	0.669	0.669	0.000	0.000	0.000	0.000
259	C	261	ALA	0	-0.001	0.006	10.612	-0.224	-0.224	0.000	0.000	0.000	0.000
260	C	262	SER	0	0.000	0.001	5.869	1.948	1.948	0.000	0.000	0.000	0.000
261	C	263	GLU	-1	-0.795	-0.873	6.898	-24.157	-24.157	0.000	0.000	0.000	0.000
262	C	264	TYR	0	-0.009	-0.031	2.208	-15.680	-10.671	8.559	-3.152	-10.416	-0.040
263	C	265	THR	0	0.014	0.012	4.974	3.047	3.180	-0.001	-0.005	-0.128	0.000
264	C	266	GLY	0	0.070	0.030	4.468	-0.410	-0.140	-0.001	-0.064	-0.205	0.000
265	C	267	ASN	0	-0.004	-0.004	2.472	-8.107	-5.124	1.604	-1.952	-2.634	-0.016
266	C	268	TYR	0	0.044	0.033	2.478	-23.780	-13.349	6.551	-4.383	-12.599	0.000
267	C	269	GLN	0	-0.021	0.004	3.074	2.435	3.739	0.719	-0.092	-1.932	-0.004
268	C	270	CYS	0	-0.003	0.002	5.158	1.645	1.797	-0.001	-0.007	-0.144	0.000
269	C	271	GLY	0	-0.001	0.002	4.969	-2.475	-2.475	0.000	0.000	0.000	0.000
270	C	272	HIS	0	-0.035	-0.023	5.949	0.827	0.827	0.000	0.000	0.000	0.000
271	C	273	TYR	0	0.011	-0.021	2.361	-10.144	-8.621	3.679	-1.286	-3.916	-0.017
272	C	274	LYS	1	0.853	0.923	6.621	25.562	25.562	0.000	0.000	0.000	0.000
273	C	275	HIS	0	0.026	0.019	8.712	-0.649	-0.649	0.000	0.000	0.000	0.000
274	C	276	ILE	0	0.005	0.003	11.338	1.537	1.537	0.000	0.000	0.000	0.000
275	C	277	THR	0	-0.023	-0.032	13.788	-0.183	-0.183	0.000	0.000	0.000	0.000
276	C	278	SER	0	0.045	0.020	16.895	0.518	0.518	0.000	0.000	0.000	0.000
277	C	279	LYS	1	0.869	0.949	20.022	14.195	14.195	0.000	0.000	0.000	0.000
278	C	280	GLU	-1	-0.737	-0.850	23.213	-11.367	-11.367	0.000	0.000	0.000	0.000
279	C	281	THR	0	-0.037	-0.032	23.371	0.211	0.211	0.000	0.000	0.000	0.000
280	C	282	LEU	0	-0.022	0.011	18.068	-0.367	-0.367	0.000	0.000	0.000	0.000
281	C	283	TYR	0	-0.024	-0.051	18.902	0.518	0.518	0.000	0.000	0.000	0.000
282	C	284	CYS	0	-0.020	-0.004	14.112	-1.198	-1.198	0.000	0.000	0.000	0.000
283	C	285	ILE	0	0.009	0.015	14.745	0.894	0.894	0.000	0.000	0.000	0.000
284	C	286	ASP	-1	-0.774	-0.879	12.994	-23.101	-23.101	0.000	0.000	0.000	0.000
285	C	287	GLY	0	0.087	0.057	13.804	0.808	0.808	0.000	0.000	0.000	0.000
286	C	288	ALA	0	-0.027	-0.012	15.266	0.548	0.548	0.000	0.000	0.000	0.000
287	C	289	LEU	0	-0.029	0.003	17.230	0.879	0.879	0.000	0.000	0.000	0.000
288	C	290	LEU	0	0.001	-0.002	17.676	-0.697	-0.697	0.000	0.000	0.000	0.000
289	C	291	THR	0	-0.017	-0.011	17.979	0.545	0.545	0.000	0.000	0.000	0.000
290	C	292	LYS	1	0.871	0.940	19.576	10.797	10.797	0.000	0.000	0.000	0.000
291	C	293	SER	0	-0.029	-0.029	19.875	0.180	0.180	0.000	0.000	0.000	0.000
292	C	294	SER	0	0.049	0.024	21.994	-0.137	-0.137	0.000	0.000	0.000	0.000
293	C	295	GLU	-1	-0.813	-0.849	20.976	-12.510	-12.510	0.000	0.000	0.000	0.000
294	C	296	TYR	0	-0.017	-0.023	12.598	0.246	0.246	0.000	0.000	0.000	0.000
295	C	297	LYS	1	0.970	0.985	15.162	15.991	15.991	0.000	0.000	0.000	0.000
296	C	298	GLY	0	0.030	0.020	12.083	0.334	0.334	0.000	0.000	0.000	0.000
297	C	299	PRO	0	-0.014	-0.001	7.161	0.457	0.457	0.000	0.000	0.000	0.000
298	C	300	ILE	0	0.046	0.034	6.939	-2.829	-2.829	0.000	0.000	0.000	0.000
299	C	301	THR	0	-0.022	-0.015	2.517	-4.513	-3.530	0.583	-0.302	-1.264	-0.002
300	C	302	ASP	-1	-0.671	-0.803	5.214	-43.386	-43.268	-0.001	-0.004	-0.114	0.000
301	C	303	VAL	0	-0.018	-0.003	7.751	1.035	1.035	0.000	0.000	0.000	0.000
302	C	304	PHE	0	0.017	-0.001	9.670	-0.197	-0.197	0.000	0.000	0.000	0.000
303	C	305	TYR	0	0.022	-0.020	14.060	0.953	0.953	0.000	0.000	0.000	0.000
304	C	306	LYS	1	0.909	0.949	17.678	12.035	12.035	0.000	0.000	0.000	0.000
305	C	307	GLU	-1	-0.784	-0.828	20.938	-12.551	-12.551	0.000	0.000	0.000	0.000
306	C	308	ASN	0	-0.032	-0.032	23.011	0.099	0.099	0.000	0.000	0.000	0.000
307	C	309	SER	0	-0.034	-0.042	26.264	0.035	0.035	0.000	0.000	0.000	0.000
308	C	310	TYR	0	-0.014	-0.018	24.259	0.179	0.179	0.000	0.000	0.000	0.000
309	C	311	THR	0	-0.012	-0.031	26.801	0.003	0.003	0.000	0.000	0.000	0.000
310	C	312	THR	0	-0.038	-0.016	26.412	0.174	0.174	0.000	0.000	0.000	0.000
311	C	313	THR	0	-0.014	-0.016	28.182	0.189	0.189	0.000	0.000	0.000	0.000
312	C	314	ILE	-1	-0.980	-0.968	25.900	-9.123	-9.123	0.000	0.000	0.000	0.000
313	C	603	HOH	0	-0.060	-0.047	7.479	0.327	0.327	0.000	0.000	0.000	0.000
314	C	604	HOH	0	0.029	0.023	26.246	-0.158	-0.158	0.000	0.000	0.000	0.000
315	C	605	HOH	0	-0.013	-0.022	12.023	0.040	0.040	0.000	0.000	0.000	0.000
316	C	606	HOH	0	-0.038	-0.028	19.323	0.095	0.095	0.000	0.000	0.000	0.000
317	C	607	HOH	0	-0.072	-0.047	9.805	0.585	0.585	0.000	0.000	0.000	0.000
318	C	608	HOH	0	0.009	0.009	23.248	-0.144	-0.144	0.000	0.000	0.000	0.000
319	C	609	HOH	0	-0.048	-0.034	30.681	0.043	0.043	0.000	0.000	0.000	0.000
320	C	610	HOH	0	-0.022	-0.014	14.525	0.307	0.307	0.000	0.000	0.000	0.000
321	C	611	HOH	0	-0.033	-0.038	23.827	-0.019	-0.019	0.000	0.000	0.000	0.000
322	C	612	HOH	0	-0.022	-0.013	16.246	0.343	0.343	0.000	0.000	0.000	0.000
323	C	613	HOH	0	-0.008	-0.012	5.878	-1.672	-1.672	0.000	0.000	0.000	0.000
324	C	614	HOH	0	-0.011	-0.036	19.327	-0.090	-0.090	0.000	0.000	0.000	0.000
325	C	615	HOH	0	-0.028	-0.030	18.344	-0.291	-0.291	0.000	0.000	0.000	0.000
326	C	616	HOH	0	-0.050	-0.028	20.891	0.256	0.256	0.000	0.000	0.000	0.000
327	C	617	HOH	0	-0.034	-0.029	29.291	-0.027	-0.027	0.000	0.000	0.000	0.000
328	C	618	HOH	0	-0.006	-0.001	11.165	0.304	0.304	0.000	0.000	0.000	0.000
329	C	619	HOH	0	-0.021	-0.027	1.879	-11.473	-12.962	7.443	-3.281	-2.673	-0.041
330	C	621	HOH	0	-0.050	-0.041	30.921	-0.041	-0.041	0.000	0.000	0.000	0.000
331	C	622	HOH	0	-0.038	-0.036	3.048	-4.788	-4.092	0.080	-0.338	-0.438	-0.003
332	C	623	HOH	0	-0.050	-0.037	24.748	-0.062	-0.062	0.000	0.000	0.000	0.000
333	C	624	HOH	0	-0.045	-0.052	22.234	-0.033	-0.033	0.000	0.000	0.000	0.000
334	C	626	HOH	0	-0.013	-0.003	24.342	0.122	0.122	0.000	0.000	0.000	0.000
335	C	627	HOH	0	-0.012	-0.022	7.350	0.204	0.204	0.000	0.000	0.000	0.000
336	C	628	HOH	0	-0.012	-0.016	14.340	0.108	0.108	0.000	0.000	0.000	0.000
337	C	630	HOH	0	-0.001	0.001	15.805	0.057	0.057	0.000	0.000	0.000	0.000
338	C	631	HOH	0	-0.011	-0.017	12.525	-0.210	-0.210	0.000	0.000	0.000	0.000
339	C	632	HOH	0	0.036	0.015	17.450	-0.394	-0.394	0.000	0.000	0.000	0.000
340	C	633	HOH	0	-0.034	-0.026	7.008	0.245	0.245	0.000	0.000	0.000	0.000
341	C	634	HOH	0	-0.010	-0.018	3.632	-4.437	-4.057	0.008	-0.154	-0.234	-0.001
342	C	635	HOH	0	-0.024	-0.029	18.529	0.022	0.022	0.000	0.000	0.000	0.000
343	C	636	HOH	0	0.008	-0.002	12.038	-0.327	-0.327	0.000	0.000	0.000	0.000
344	C	637	HOH	0	-0.010	-0.020	22.308	-0.170	-0.170	0.000	0.000	0.000	0.000
345	C	639	HOH	0	0.005	-0.024	13.821	0.518	0.518	0.000	0.000	0.000	0.000
346	C	640	HOH	0	-0.018	-0.035	21.855	-0.112	-0.112	0.000	0.000	0.000	0.000
347	C	641	HOH	0	-0.013	-0.017	14.312	0.486	0.486	0.000	0.000	0.000	0.000
348	C	643	HOH	0	-0.022	-0.024	7.553	1.082	1.082	0.000	0.000	0.000	0.000
349	C	644	HOH	0	0.006	-0.003	12.411	-0.232	-0.232	0.000	0.000	0.000	0.000
350	C	645	HOH	0	-0.022	-0.020	11.826	0.278	0.278	0.000	0.000	0.000	0.000
351	C	646	HOH	0	0.000	-0.021	19.441	0.253	0.253	0.000	0.000	0.000	0.000
352	C	647	HOH	0	0.002	-0.008	9.158	0.759	0.759	0.000	0.000	0.000	0.000
353	C	648	HOH	0	-0.011	-0.019	9.565	0.773	0.773	0.000	0.000	0.000	0.000
354	C	652	HOH	0	0.010	-0.001	2.561	-3.203	-1.862	0.852	-0.990	-1.203	-0.015
355	C	653	HOH	0	-0.012	-0.013	19.759	0.288	0.288	0.000	0.000	0.000	0.000
356	C	654	HOH	0	-0.013	-0.017	14.760	0.295	0.295	0.000	0.000	0.000	0.000
357	C	655	HOH	0	-0.019	-0.022	13.937	-0.501	-0.501	0.000	0.000	0.000	0.000
358	C	656	HOH	0	-0.045	-0.039	28.267	0.126	0.126	0.000	0.000	0.000	0.000
359	C	657	HOH	0	0.001	-0.003	8.533	-1.139	-1.139	0.000	0.000	0.000	0.000
360	C	658	HOH	0	-0.008	-0.013	17.874	0.422	0.422	0.000	0.000	0.000	0.000
361	C	659	HOH	0	-0.011	-0.025	5.060	-1.493	-1.466	0.000	-0.001	-0.026	0.000
362	C	660	HOH	0	-0.024	-0.020	22.767	0.010	0.010	0.000	0.000	0.000	0.000
363	C	662	HOH	0	-0.037	-0.029	2.344	-2.004	-2.503	5.291	-1.952	-2.840	0.015
364	C	663	HOH	0	-0.029	-0.034	5.681	-0.019	-0.019	0.000	0.000	0.000	0.000
365	C	664	HOH	0	-0.011	-0.001	17.264	0.482	0.482	0.000	0.000	0.000	0.000
366	C	666	HOH	0	0.017	0.016	20.675	0.047	0.047	0.000	0.000	0.000	0.000
367	C	667	HOH	0	-0.006	-0.016	24.499	0.022	0.022	0.000	0.000	0.000	0.000
368	C	668	HOH	0	-0.003	-0.012	6.658	-1.128	-1.128	0.000	0.000	0.000	0.000
369	C	669	HOH	0	0.038	0.020	23.367	-0.033	-0.033	0.000	0.000	0.000	0.000
370	C	670	HOH	0	-0.053	-0.035	7.668	-0.449	-0.449	0.000	0.000	0.000	0.000
371	C	671	HOH	0	-0.041	-0.038	22.648	-0.123	-0.123	0.000	0.000	0.000	0.000
372	C	672	HOH	0	0.043	0.023	20.270	-0.217	-0.217	0.000	0.000	0.000	0.000
373	C	673	HOH	0	-0.005	-0.008	13.174	-0.254	-0.254	0.000	0.000	0.000	0.000
374	C	674	HOH	0	-0.049	-0.041	19.170	0.097	0.097	0.000	0.000	0.000	0.000
375	C	675	HOH	0	0.002	-0.017	21.133	0.162	0.162	0.000	0.000	0.000	0.000
376	C	676	HOH	0	0.007	-0.004	8.246	0.518	0.518	0.000	0.000	0.000	0.000
377	C	677	HOH	0	-0.021	-0.019	2.324	0.811	3.004	1.616	-1.761	-2.048	-0.019
378	C	678	HOH	0	-0.019	-0.021	7.156	-0.663	-0.663	0.000	0.000	0.000	0.000
379	C	679	HOH	0	0.018	-0.002	8.747	0.134	0.134	0.000	0.000	0.000	0.000
380	C	680	HOH	0	0.029	0.019	43.262	-0.054	-0.054	0.000	0.000	0.000	0.000
381	C	681	HOH	0	-0.031	-0.027	7.762	1.150	1.150	0.000	0.000	0.000	0.000
382	C	682	HOH	0	-0.004	-0.011	11.112	-0.035	-0.035	0.000	0.000	0.000	0.000
383	C	683	HOH	0	0.018	-0.004	6.908	-1.598	-1.598	0.000	0.000	0.000	0.000
384	C	684	HOH	0	-0.004	-0.028	2.791	-0.095	0.558	0.239	-0.278	-0.615	0.000
385	C	685	HOH	0	-0.021	-0.021	5.999	1.124	1.124	0.000	0.000	0.000	0.000
386	C	686	HOH	0	-0.008	-0.014	2.518	-2.369	-1.269	0.941	-0.801	-1.240	-0.004
387	C	687	HOH	0	0.000	0.001	16.877	-0.347	-0.347	0.000	0.000	0.000	0.000
388	C	690	HOH	0	-0.002	-0.006	10.755	0.234	0.234	0.000	0.000	0.000	0.000
389	C	691	HOH	0	-0.019	-0.018	6.055	0.877	0.877	0.000	0.000	0.000	0.000
390	C	693	HOH	0	-0.023	-0.025	25.525	-0.215	-0.215	0.000	0.000	0.000	0.000
391	C	694	HOH	0	0.034	0.025	17.433	-0.024	-0.024	0.000	0.000	0.000	0.000
392	C	696	HOH	0	0.025	0.018	15.363	-0.063	-0.063	0.000	0.000	0.000	0.000
393	C	697	HOH	0	-0.029	-0.025	31.854	-0.062	-0.062	0.000	0.000	0.000	0.000
394	C	698	HOH	0	0.014	0.009	12.513	0.155	0.155	0.000	0.000	0.000	0.000
395	C	700	HOH	0	0.005	-0.003	15.995	0.288	0.288	0.000	0.000	0.000	0.000
396	C	701	HOH	0	0.030	0.024	8.935	-1.043	-1.043	0.000	0.000	0.000	0.000
397	C	702	HOH	0	0.013	-0.005	13.768	-0.147	-0.147	0.000	0.000	0.000	0.000
398	C	703	HOH	0	-0.014	-0.017	31.117	-0.094	-0.094	0.000	0.000	0.000	0.000
399	C	705	HOH	0	0.000	-0.010	9.664	0.311	0.311	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #400(C:501:JWX )